data_18563 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18563 _Entry.Title ; Solution NMR Structure of Ig like domain (805-892) of Obscurin-like protein 1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8578K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-30 _Entry.Accession_date 2012-06-30 _Entry.Last_release_date 2013-01-03 _Entry.Original_release_date 2013-01-03 _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 . _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 'Surya VSRK' Pulavarti . . . 18563 2 Alex Eletsky . . . 18563 3 Dinesh Sukumaran . K. . 18563 4 Dan Lee . . . 18563 5 Eitan Kohan . . . 18563 6 Haleema Janjua . . . 18563 7 Rong Xiao . . . 18563 8 Thomas Acton . B. . 18563 9 John Everett . K. . 18563 10 Kari Pederson . - . 18563 11 James Prestegard . . . 18563 12 Gaetano Montelione . T. . 18563 13 Thomas Szyperski . . . 18563 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:Biology 'Northeast Structural Genomics Consortium' . 18563 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Structural Genomics' . 18563 'Protein NMR' . 18563 'NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)' . 18563 'Target HR8578K' . 18563 PSI-Biology . 18563 'Protein Structure Initiative' . 18563 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18563 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 612 18563 '13C chemical shifts' 393 18563 '15N chemical shifts' 92 18563 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-01-03 2012-06-30 original author . 18563 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18563 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution NMR Structure of Ig like domain (805-892) of Obscurin-like protein 1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8578K' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Surya VSRK' Pulavarti . . . 18563 1 2 Alex Eletsky . . . 18563 1 3 Dinesh Sukumaran . K. . 18563 1 4 Dan Lee . . . 18563 1 5 Eitan Kohan . . . 18563 1 6 Haleema Janjua . . . 18563 1 7 Rong Xiao . . . 18563 1 8 Thomas Acton . B. . 18563 1 9 John Everett . K. . 18563 1 10 Kari Pederson . . . 18563 1 11 James Prestegard . . . 18563 1 12 Gaetano Montelione . T. . 18563 1 13 Thomas Szyperski . . . 18563 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18563 _Assembly.ID 1 _Assembly.Name HR8578K _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 HR8578K 1 $HR8578K A . yes native no no . . . 18563 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HR8578K _Entity.Sf_category entity _Entity.Sf_framecode HR8578K _Entity.Entry_ID 18563 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HR8578K _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 ; SHMPVHIVDPREHVFVHAIT SECVMLACEVDREDAPVRWY KDGQEVEESDFVVLENEGPH RRLVLPATQPSDGGEFQCVA GDECAYFTVTI ; _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 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10165.419 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP O75147 . "obscurin like 1" . . . . . . . . . . . . . . 18563 1 2 yes NCBI 23363 . "obscurin like 1" . . . . . . . . . . . . . . 18563 1 3 no PDB 2LVC . "Solution Nmr Structure Of Ig Like Domain (805-892) Of Obscurin-Like Protein 1 From Homo Sapiens, Northeast Structural Genomics " . . . . . 100.00 91 100.00 100.00 3.05e-59 . . . . 18563 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 SER . 18563 1 2 1 HIS . 18563 1 3 2 MET . 18563 1 4 3 PRO . 18563 1 5 4 VAL . 18563 1 6 5 HIS . 18563 1 7 6 ILE . 18563 1 8 7 VAL . 18563 1 9 8 ASP . 18563 1 10 9 PRO . 18563 1 11 10 ARG . 18563 1 12 11 GLU . 18563 1 13 12 HIS . 18563 1 14 13 VAL . 18563 1 15 14 PHE . 18563 1 16 15 VAL . 18563 1 17 16 HIS . 18563 1 18 17 ALA . 18563 1 19 18 ILE . 18563 1 20 19 THR . 18563 1 21 20 SER . 18563 1 22 21 GLU . 18563 1 23 22 CYS . 18563 1 24 23 VAL . 18563 1 25 24 MET . 18563 1 26 25 LEU . 18563 1 27 26 ALA . 18563 1 28 27 CYS . 18563 1 29 28 GLU . 18563 1 30 29 VAL . 18563 1 31 30 ASP . 18563 1 32 31 ARG . 18563 1 33 32 GLU . 18563 1 34 33 ASP . 18563 1 35 34 ALA . 18563 1 36 35 PRO . 18563 1 37 36 VAL . 18563 1 38 37 ARG . 18563 1 39 38 TRP . 18563 1 40 39 TYR . 18563 1 41 40 LYS . 18563 1 42 41 ASP . 18563 1 43 42 GLY . 18563 1 44 43 GLN . 18563 1 45 44 GLU . 18563 1 46 45 VAL . 18563 1 47 46 GLU . 18563 1 48 47 GLU . 18563 1 49 48 SER . 18563 1 50 49 ASP . 18563 1 51 50 PHE . 18563 1 52 51 VAL . 18563 1 53 52 VAL . 18563 1 54 53 LEU . 18563 1 55 54 GLU . 18563 1 56 55 ASN . 18563 1 57 56 GLU . 18563 1 58 57 GLY . 18563 1 59 58 PRO . 18563 1 60 59 HIS . 18563 1 61 60 ARG . 18563 1 62 61 ARG . 18563 1 63 62 LEU . 18563 1 64 63 VAL . 18563 1 65 64 LEU . 18563 1 66 65 PRO . 18563 1 67 66 ALA . 18563 1 68 67 THR . 18563 1 69 68 GLN . 18563 1 70 69 PRO . 18563 1 71 70 SER . 18563 1 72 71 ASP . 18563 1 73 72 GLY . 18563 1 74 73 GLY . 18563 1 75 74 GLU . 18563 1 76 75 PHE . 18563 1 77 76 GLN . 18563 1 78 77 CYS . 18563 1 79 78 VAL . 18563 1 80 79 ALA . 18563 1 81 80 GLY . 18563 1 82 81 ASP . 18563 1 83 82 GLU . 18563 1 84 83 CYS . 18563 1 85 84 ALA . 18563 1 86 85 TYR . 18563 1 87 86 PHE . 18563 1 88 87 THR . 18563 1 89 88 VAL . 18563 1 90 89 THR . 18563 1 91 90 ILE . 18563 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 . SER 1 1 18563 1 . HIS 2 2 18563 1 . MET 3 3 18563 1 . PRO 4 4 18563 1 . VAL 5 5 18563 1 . HIS 6 6 18563 1 . ILE 7 7 18563 1 . VAL 8 8 18563 1 . ASP 9 9 18563 1 . PRO 10 10 18563 1 . ARG 11 11 18563 1 . GLU 12 12 18563 1 . HIS 13 13 18563 1 . VAL 14 14 18563 1 . PHE 15 15 18563 1 . VAL 16 16 18563 1 . HIS 17 17 18563 1 . ALA 18 18 18563 1 . ILE 19 19 18563 1 . THR 20 20 18563 1 . SER 21 21 18563 1 . GLU 22 22 18563 1 . CYS 23 23 18563 1 . VAL 24 24 18563 1 . MET 25 25 18563 1 . LEU 26 26 18563 1 . ALA 27 27 18563 1 . CYS 28 28 18563 1 . GLU 29 29 18563 1 . VAL 30 30 18563 1 . ASP 31 31 18563 1 . ARG 32 32 18563 1 . GLU 33 33 18563 1 . ASP 34 34 18563 1 . ALA 35 35 18563 1 . PRO 36 36 18563 1 . VAL 37 37 18563 1 . ARG 38 38 18563 1 . TRP 39 39 18563 1 . TYR 40 40 18563 1 . LYS 41 41 18563 1 . ASP 42 42 18563 1 . GLY 43 43 18563 1 . GLN 44 44 18563 1 . GLU 45 45 18563 1 . VAL 46 46 18563 1 . GLU 47 47 18563 1 . GLU 48 48 18563 1 . SER 49 49 18563 1 . ASP 50 50 18563 1 . PHE 51 51 18563 1 . VAL 52 52 18563 1 . VAL 53 53 18563 1 . LEU 54 54 18563 1 . GLU 55 55 18563 1 . ASN 56 56 18563 1 . GLU 57 57 18563 1 . GLY 58 58 18563 1 . PRO 59 59 18563 1 . HIS 60 60 18563 1 . ARG 61 61 18563 1 . ARG 62 62 18563 1 . LEU 63 63 18563 1 . VAL 64 64 18563 1 . LEU 65 65 18563 1 . PRO 66 66 18563 1 . ALA 67 67 18563 1 . THR 68 68 18563 1 . GLN 69 69 18563 1 . PRO 70 70 18563 1 . SER 71 71 18563 1 . ASP 72 72 18563 1 . GLY 73 73 18563 1 . GLY 74 74 18563 1 . GLU 75 75 18563 1 . PHE 76 76 18563 1 . GLN 77 77 18563 1 . CYS 78 78 18563 1 . VAL 79 79 18563 1 . ALA 80 80 18563 1 . GLY 81 81 18563 1 . ASP 82 82 18563 1 . GLU 83 83 18563 1 . CYS 84 84 18563 1 . ALA 85 85 18563 1 . TYR 86 86 18563 1 . PHE 87 87 18563 1 . THR 88 88 18563 1 . VAL 89 89 18563 1 . THR 90 90 18563 1 . ILE 91 91 18563 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 18563 _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 $HR8578K . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . OBSL1 . . . . 18563 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 18563 _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 $HR8578K . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pMgK . . . . . . . . . . . . . . . pET15Avi6HT_NESG . . . . . . 18563 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18563 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM HR8578K.009, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 HR8578K.009 '[U-100% 13C; U-100% 15N]' . . 1 $HR8578K . . 1.0 . . mM . . . . 18563 1 2 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 18563 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 18563 1 4 CaCL2 'natural abundance' . . . . . . 5 . . mM . . . . 18563 1 5 NaCL 'natural abundance' . . . . . . 100 . . mM . . . . 18563 1 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 18563 1 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM . . . . 18563 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18563 1 9 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 18563 1 10 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18563 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18563 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM HR8578K.009, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 HR8578K.010 '[U-5% 13C; U-100% 15N]' . . 1 $HR8578K . . 1.0 . . mM . . . . 18563 2 2 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 18563 2 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 18563 2 4 CaCL2 'natural abundance' . . . . . . 5 . . mM . . . . 18563 2 5 NaCL 'natural abundance' . . . . . . 100 . . mM . . . . 18563 2 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 18563 2 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM . . . . 18563 2 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18563 2 9 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 18563 2 10 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18563 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18563 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM HR8578K.010, 80% H2O/20% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% H2O/20% 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 HR8578K.010 '[U-5% 13C; U-100% 15N]' . . 1 $HR8578K . . 0.6 . . mM . . . . 18563 3 2 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 18563 3 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 18563 3 4 CaCL2 'natural abundance' . . . . . . 5 . . mM . . . . 18563 3 5 NaCL 'natural abundance' . . . . . . 100 . . mM . . . . 18563 3 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 18563 3 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM . . . . 18563 3 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18563 3 9 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 18563 3 10 'PF1 Phage' 'natural abundance' . . . . . . 12.5 . . mg/mL . . . . 18563 3 11 H2O 'natural abundance' . . . . . . 80 . . % . . . . 18563 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 18563 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM HR8578K.010, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% H2O/20% 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 HR8578K.010 '[U-5% 13C; U-100% 15N]' . . 1 $HR8578K . . 0.6 . . mM . . . . 18563 4 2 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 18563 4 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 18563 4 4 CaCL2 'natural abundance' . . . . . . 5 . . mM . . . . 18563 4 5 NaCL 'natural abundance' . . . . . . 100 . . mM . . . . 18563 4 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 18563 4 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM . . . . 18563 4 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18563 4 9 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 18563 4 10 PEG 'natural abundance' . . . . . . 4 . . % . . . . 18563 4 11 H2O 'natural abundance' . . . . . . 80 . . % . . . . 18563 4 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 18563 _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 18563 1 pressure 1 . atm 18563 1 temperature 298 . K 18563 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18563 _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' . . 18563 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinemen,structure solution,geometry optimization' 18563 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18563 _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' . . 18563 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinement,geometry optimization,structure solution' 18563 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 18563 _Software.ID 3 _Software.Name AutoStructure _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' . . 18563 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,refinement' 18563 3 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 18563 _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' . . 18563 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,chemical shift assignment' 18563 4 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18563 _Software.ID 5 _Software.Name CARA _Software.Version 1.8.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18563 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 18563 5 'data analysis' 18563 5 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18563 _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.' . . 18563 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,peak picking,chemical shift assignment' 18563 6 stop_ save_ save_CSI _Software.Sf_category software _Software.Sf_framecode CSI _Software.Entry_ID 18563 _Software.ID 7 _Software.Name CSI _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wishart, D.S. and B.D. Sykes.' . . 18563 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18563 7 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18563 _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 . . 18563 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18563 8 stop_ save_ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 18563 _Software.ID 9 _Software.Name PROSA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 18563 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18563 9 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 18563 _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' . . 18563 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18563 10 stop_ save_ save_PALES _Software.Sf_category software _Software.Sf_framecode PALES _Software.Entry_ID 18563 _Software.ID 11 _Software.Name PALES _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'PALES (Zweckstetter, Bax)' . . 18563 11 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18563 11 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 18563 _Software.ID 12 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya, Montelione' . . 18563 12 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 18563 12 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 18563 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'High-Field NMR facility at UB' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18563 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'High-Field NMR facility at UB' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18563 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Univ. of Georgia' _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 18563 _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 Varian INOVA . 600 'High-Field NMR facility at UB' 1 . 18563 1 2 spectrometer_2 Varian INOVA . 750 'High-Field NMR facility at UB' 1 . 18563 1 3 spectrometer_3 Varian INOVA . 600 'Univ. of Georgia' . . 18563 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 18563 _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' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18563 1 2 '2D 1H-13C (CT-27 ms) HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18563 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18563 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18563 1 8 '2D 1H-13C (CT-28 ms) HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 9 '2D 1H-13C (CT-56 ms) HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 10 '2D 1H-13C (CT-42 ms) HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 11 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18563 1 13 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 14 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 15 '3D HCCH-COSY (Aliphatic)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 16 '3D HCCH-COSY (Aromatic)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18563 1 17 '2D 1H-15N HSQC J-mod' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18563 1 18 '2D 1H-15N HSQC J-mod' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18563 1 19 '2D 1H-15N HSQC J-mod' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18563 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18563 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.0000000 . . . . . . . . . 18563 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18563 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18563 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 18563 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18563 1 3 '3D HNCO' . . . 18563 1 6 '3D HN(CA)CO' . . . 18563 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' . . . 18563 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 2 2 HIS HA H 1 4.685 0.030 . 1 . . . A 1 HIS HA . 18563 1 2 . 1 1 2 2 HIS HB2 H 1 3.132 0.030 . 2 . . . A 1 HIS HB2 . 18563 1 3 . 1 1 2 2 HIS HB3 H 1 3.053 0.030 . 2 . . . A 1 HIS HB3 . 18563 1 4 . 1 1 2 2 HIS HD2 H 1 7.041 0.030 . 1 . . . A 1 HIS HD2 . 18563 1 5 . 1 1 2 2 HIS CA C 13 55.856 0.400 . 1 . . . A 1 HIS CA . 18563 1 6 . 1 1 2 2 HIS CB C 13 30.499 0.400 . 1 . . . A 1 HIS CB . 18563 1 7 . 1 1 2 2 HIS CD2 C 13 119.553 0.400 . 1 . . . A 1 HIS CD2 . 18563 1 8 . 1 1 3 3 MET HA H 1 4.724 0.030 . 1 . . . A 2 MET HA . 18563 1 9 . 1 1 3 3 MET HB2 H 1 2.529 0.030 . 2 . . . A 2 MET HB2 . 18563 1 10 . 1 1 3 3 MET HB3 H 1 2.441 0.030 . 2 . . . A 2 MET HB3 . 18563 1 11 . 1 1 3 3 MET HG2 H 1 1.849 0.030 . 1 . . . A 2 MET HG2 . 18563 1 12 . 1 1 3 3 MET HG3 H 1 1.849 0.030 . 1 . . . A 2 MET HG3 . 18563 1 13 . 1 1 3 3 MET HE1 H 1 2.067 0.030 . 1 . . . A 2 MET HE1 . 18563 1 14 . 1 1 3 3 MET HE2 H 1 2.067 0.030 . 1 . . . A 2 MET HE2 . 18563 1 15 . 1 1 3 3 MET HE3 H 1 2.067 0.030 . 1 . . . A 2 MET HE3 . 18563 1 16 . 1 1 3 3 MET CA C 13 52.929 0.400 . 1 . . . A 2 MET CA . 18563 1 17 . 1 1 3 3 MET CB C 13 31.800 0.400 . 1 . . . A 2 MET CB . 18563 1 18 . 1 1 3 3 MET CG C 13 32.253 0.400 . 1 . . . A 2 MET CG . 18563 1 19 . 1 1 3 3 MET CE C 13 17.001 0.400 . 1 . . . A 2 MET CE . 18563 1 20 . 1 1 4 4 PRO HA H 1 4.371 0.030 . 1 . . . A 3 PRO HA . 18563 1 21 . 1 1 4 4 PRO HB2 H 1 2.184 0.030 . 2 . . . A 3 PRO HB2 . 18563 1 22 . 1 1 4 4 PRO HB3 H 1 1.686 0.030 . 2 . . . A 3 PRO HB3 . 18563 1 23 . 1 1 4 4 PRO HG2 H 1 1.989 0.030 . 1 . . . A 3 PRO HG2 . 18563 1 24 . 1 1 4 4 PRO HG3 H 1 1.989 0.030 . 1 . . . A 3 PRO HG3 . 18563 1 25 . 1 1 4 4 PRO HD2 H 1 3.733 0.030 . 2 . . . A 3 PRO HD2 . 18563 1 26 . 1 1 4 4 PRO HD3 H 1 3.610 0.030 . 2 . . . A 3 PRO HD3 . 18563 1 27 . 1 1 4 4 PRO C C 13 175.711 0.400 . 1 . . . A 3 PRO C . 18563 1 28 . 1 1 4 4 PRO CA C 13 62.792 0.400 . 1 . . . A 3 PRO CA . 18563 1 29 . 1 1 4 4 PRO CB C 13 31.942 0.400 . 1 . . . A 3 PRO CB . 18563 1 30 . 1 1 4 4 PRO CG C 13 27.429 0.400 . 1 . . . A 3 PRO CG . 18563 1 31 . 1 1 4 4 PRO CD C 13 50.491 0.400 . 1 . . . A 3 PRO CD . 18563 1 32 . 1 1 5 5 VAL H H 1 7.727 0.030 . 1 . . . A 4 VAL H . 18563 1 33 . 1 1 5 5 VAL HA H 1 4.278 0.030 . 1 . . . A 4 VAL HA . 18563 1 34 . 1 1 5 5 VAL HB H 1 1.773 0.030 . 1 . . . A 4 VAL HB . 18563 1 35 . 1 1 5 5 VAL HG11 H 1 0.712 0.030 . 1 . . . A 4 VAL HG11 . 18563 1 36 . 1 1 5 5 VAL HG12 H 1 0.712 0.030 . 1 . . . A 4 VAL HG12 . 18563 1 37 . 1 1 5 5 VAL HG13 H 1 0.712 0.030 . 1 . . . A 4 VAL HG13 . 18563 1 38 . 1 1 5 5 VAL HG21 H 1 0.888 0.030 . 1 . . . A 4 VAL HG21 . 18563 1 39 . 1 1 5 5 VAL HG22 H 1 0.888 0.030 . 1 . . . A 4 VAL HG22 . 18563 1 40 . 1 1 5 5 VAL HG23 H 1 0.888 0.030 . 1 . . . A 4 VAL HG23 . 18563 1 41 . 1 1 5 5 VAL C C 13 171.983 0.400 . 1 . . . A 4 VAL C . 18563 1 42 . 1 1 5 5 VAL CA C 13 60.328 0.400 . 1 . . . A 4 VAL CA . 18563 1 43 . 1 1 5 5 VAL CB C 13 33.298 0.400 . 1 . . . A 4 VAL CB . 18563 1 44 . 1 1 5 5 VAL CG1 C 13 19.908 0.400 . 1 . . . A 4 VAL CG1 . 18563 1 45 . 1 1 5 5 VAL CG2 C 13 22.255 0.400 . 1 . . . A 4 VAL CG2 . 18563 1 46 . 1 1 5 5 VAL N N 15 120.804 0.400 . 1 . . . A 4 VAL N . 18563 1 47 . 1 1 6 6 HIS H H 1 8.889 0.030 . 1 . . . A 5 HIS H . 18563 1 48 . 1 1 6 6 HIS HA H 1 4.863 0.030 . 1 . . . A 5 HIS HA . 18563 1 49 . 1 1 6 6 HIS HB2 H 1 3.180 0.030 . 2 . . . A 5 HIS HB2 . 18563 1 50 . 1 1 6 6 HIS HB3 H 1 2.629 0.030 . 2 . . . A 5 HIS HB3 . 18563 1 51 . 1 1 6 6 HIS HD2 H 1 7.291 0.030 . 1 . . . A 5 HIS HD2 . 18563 1 52 . 1 1 6 6 HIS C C 13 173.840 0.400 . 1 . . . A 5 HIS C . 18563 1 53 . 1 1 6 6 HIS CA C 13 52.708 0.400 . 1 . . . A 5 HIS CA . 18563 1 54 . 1 1 6 6 HIS CB C 13 30.540 0.400 . 1 . . . A 5 HIS CB . 18563 1 55 . 1 1 6 6 HIS CD2 C 13 120.460 0.400 . 1 . . . A 5 HIS CD2 . 18563 1 56 . 1 1 6 6 HIS N N 15 122.635 0.400 . 1 . . . A 5 HIS N . 18563 1 57 . 1 1 7 7 ILE H H 1 8.695 0.030 . 1 . . . A 6 ILE H . 18563 1 58 . 1 1 7 7 ILE HA H 1 4.098 0.030 . 1 . . . A 6 ILE HA . 18563 1 59 . 1 1 7 7 ILE HB H 1 1.726 0.030 . 1 . . . A 6 ILE HB . 18563 1 60 . 1 1 7 7 ILE HG12 H 1 1.496 0.030 . 2 . . . A 6 ILE HG12 . 18563 1 61 . 1 1 7 7 ILE HG13 H 1 0.625 0.030 . 2 . . . A 6 ILE HG13 . 18563 1 62 . 1 1 7 7 ILE HG21 H 1 0.725 0.030 . 1 . . . A 6 ILE HG21 . 18563 1 63 . 1 1 7 7 ILE HG22 H 1 0.725 0.030 . 1 . . . A 6 ILE HG22 . 18563 1 64 . 1 1 7 7 ILE HG23 H 1 0.725 0.030 . 1 . . . A 6 ILE HG23 . 18563 1 65 . 1 1 7 7 ILE HD11 H 1 0.605 0.030 . 1 . . . A 6 ILE HD11 . 18563 1 66 . 1 1 7 7 ILE HD12 H 1 0.605 0.030 . 1 . . . A 6 ILE HD12 . 18563 1 67 . 1 1 7 7 ILE HD13 H 1 0.605 0.030 . 1 . . . A 6 ILE HD13 . 18563 1 68 . 1 1 7 7 ILE C C 13 176.086 0.400 . 1 . . . A 6 ILE C . 18563 1 69 . 1 1 7 7 ILE CA C 13 61.504 0.400 . 1 . . . A 6 ILE CA . 18563 1 70 . 1 1 7 7 ILE CB C 13 38.076 0.400 . 1 . . . A 6 ILE CB . 18563 1 71 . 1 1 7 7 ILE CG1 C 13 28.189 0.400 . 1 . . . A 6 ILE CG1 . 18563 1 72 . 1 1 7 7 ILE CG2 C 13 17.835 0.400 . 1 . . . A 6 ILE CG2 . 18563 1 73 . 1 1 7 7 ILE CD1 C 13 12.896 0.400 . 1 . . . A 6 ILE CD1 . 18563 1 74 . 1 1 7 7 ILE N N 15 122.457 0.400 . 1 . . . A 6 ILE N . 18563 1 75 . 1 1 8 8 VAL H H 1 8.806 0.030 . 1 . . . A 7 VAL H . 18563 1 76 . 1 1 8 8 VAL HA H 1 3.954 0.030 . 1 . . . A 7 VAL HA . 18563 1 77 . 1 1 8 8 VAL HB H 1 1.824 0.030 . 1 . . . A 7 VAL HB . 18563 1 78 . 1 1 8 8 VAL HG11 H 1 0.826 0.030 . 1 . . . A 7 VAL HG11 . 18563 1 79 . 1 1 8 8 VAL HG12 H 1 0.826 0.030 . 1 . . . A 7 VAL HG12 . 18563 1 80 . 1 1 8 8 VAL HG13 H 1 0.826 0.030 . 1 . . . A 7 VAL HG13 . 18563 1 81 . 1 1 8 8 VAL HG21 H 1 0.679 0.030 . 1 . . . A 7 VAL HG21 . 18563 1 82 . 1 1 8 8 VAL HG22 H 1 0.679 0.030 . 1 . . . A 7 VAL HG22 . 18563 1 83 . 1 1 8 8 VAL HG23 H 1 0.679 0.030 . 1 . . . A 7 VAL HG23 . 18563 1 84 . 1 1 8 8 VAL C C 13 175.250 0.400 . 1 . . . A 7 VAL C . 18563 1 85 . 1 1 8 8 VAL CA C 13 62.463 0.400 . 1 . . . A 7 VAL CA . 18563 1 86 . 1 1 8 8 VAL CB C 13 32.645 0.400 . 1 . . . A 7 VAL CB . 18563 1 87 . 1 1 8 8 VAL CG1 C 13 21.127 0.400 . 1 . . . A 7 VAL CG1 . 18563 1 88 . 1 1 8 8 VAL CG2 C 13 19.882 0.400 . 1 . . . A 7 VAL CG2 . 18563 1 89 . 1 1 8 8 VAL N N 15 125.951 0.400 . 1 . . . A 7 VAL N . 18563 1 90 . 1 1 9 9 ASP H H 1 7.497 0.030 . 1 . . . A 8 ASP H . 18563 1 91 . 1 1 9 9 ASP HA H 1 4.726 0.030 . 1 . . . A 8 ASP HA . 18563 1 92 . 1 1 9 9 ASP HB2 H 1 2.669 0.030 . 1 . . . A 8 ASP HB2 . 18563 1 93 . 1 1 9 9 ASP HB3 H 1 2.628 0.030 . 1 . . . A 8 ASP HB3 . 18563 1 94 . 1 1 9 9 ASP C C 13 172.675 0.400 . 1 . . . A 8 ASP C . 18563 1 95 . 1 1 9 9 ASP CA C 13 52.396 0.400 . 1 . . . A 8 ASP CA . 18563 1 96 . 1 1 9 9 ASP CB C 13 45.611 0.400 . 1 . . . A 8 ASP CB . 18563 1 97 . 1 1 9 9 ASP N N 15 120.396 0.400 . 1 . . . A 8 ASP N . 18563 1 98 . 1 1 10 10 PRO HA H 1 5.199 0.030 . 1 . . . A 9 PRO HA . 18563 1 99 . 1 1 10 10 PRO HB2 H 1 2.455 0.030 . 2 . . . A 9 PRO HB2 . 18563 1 100 . 1 1 10 10 PRO HB3 H 1 2.414 0.030 . 2 . . . A 9 PRO HB3 . 18563 1 101 . 1 1 10 10 PRO HG2 H 1 1.838 0.030 . 2 . . . A 9 PRO HG2 . 18563 1 102 . 1 1 10 10 PRO HG3 H 1 1.778 0.030 . 2 . . . A 9 PRO HG3 . 18563 1 103 . 1 1 10 10 PRO HD2 H 1 3.614 0.030 . 1 . . . A 9 PRO HD2 . 18563 1 104 . 1 1 10 10 PRO HD3 H 1 4.055 0.030 . 1 . . . A 9 PRO HD3 . 18563 1 105 . 1 1 10 10 PRO C C 13 176.269 0.400 . 1 . . . A 9 PRO C . 18563 1 106 . 1 1 10 10 PRO CA C 13 62.788 0.400 . 1 . . . A 9 PRO CA . 18563 1 107 . 1 1 10 10 PRO CB C 13 34.697 0.400 . 1 . . . A 9 PRO CB . 18563 1 108 . 1 1 10 10 PRO CG C 13 24.331 0.400 . 1 . . . A 9 PRO CG . 18563 1 109 . 1 1 10 10 PRO CD C 13 50.401 0.400 . 1 . . . A 9 PRO CD . 18563 1 110 . 1 1 11 11 ARG H H 1 8.861 0.030 . 1 . . . A 10 ARG H . 18563 1 111 . 1 1 11 11 ARG HA H 1 4.458 0.030 . 1 . . . A 10 ARG HA . 18563 1 112 . 1 1 11 11 ARG HB2 H 1 2.152 0.030 . 2 . . . A 10 ARG HB2 . 18563 1 113 . 1 1 11 11 ARG HB3 H 1 1.723 0.030 . 2 . . . A 10 ARG HB3 . 18563 1 114 . 1 1 11 11 ARG HG2 H 1 1.758 0.030 . 2 . . . A 10 ARG HG2 . 18563 1 115 . 1 1 11 11 ARG HG3 H 1 1.649 0.030 . 2 . . . A 10 ARG HG3 . 18563 1 116 . 1 1 11 11 ARG HD2 H 1 3.270 0.030 . 2 . . . A 10 ARG HD2 . 18563 1 117 . 1 1 11 11 ARG HD3 H 1 3.206 0.030 . 2 . . . A 10 ARG HD3 . 18563 1 118 . 1 1 11 11 ARG HE H 1 7.216 0.030 . 1 . . . A 10 ARG HE . 18563 1 119 . 1 1 11 11 ARG C C 13 175.540 0.400 . 1 . . . A 10 ARG C . 18563 1 120 . 1 1 11 11 ARG CA C 13 55.257 0.400 . 1 . . . A 10 ARG CA . 18563 1 121 . 1 1 11 11 ARG CB C 13 30.208 0.400 . 1 . . . A 10 ARG CB . 18563 1 122 . 1 1 11 11 ARG CG C 13 26.838 0.400 . 1 . . . A 10 ARG CG . 18563 1 123 . 1 1 11 11 ARG CD C 13 42.552 0.400 . 1 . . . A 10 ARG CD . 18563 1 124 . 1 1 11 11 ARG N N 15 117.314 0.400 . 1 . . . A 10 ARG N . 18563 1 125 . 1 1 11 11 ARG NE N 15 84.217 0.400 . 1 . . . A 10 ARG NE . 18563 1 126 . 1 1 12 12 GLU H H 1 7.573 0.030 . 1 . . . A 11 GLU H . 18563 1 127 . 1 1 12 12 GLU HA H 1 4.692 0.030 . 1 . . . A 11 GLU HA . 18563 1 128 . 1 1 12 12 GLU HB2 H 1 2.210 0.030 . 2 . . . A 11 GLU HB2 . 18563 1 129 . 1 1 12 12 GLU HB3 H 1 1.989 0.030 . 2 . . . A 11 GLU HB3 . 18563 1 130 . 1 1 12 12 GLU HG2 H 1 2.222 0.030 . 1 . . . A 11 GLU HG2 . 18563 1 131 . 1 1 12 12 GLU HG3 H 1 2.222 0.030 . 1 . . . A 11 GLU HG3 . 18563 1 132 . 1 1 12 12 GLU C C 13 175.306 0.400 . 1 . . . A 11 GLU C . 18563 1 133 . 1 1 12 12 GLU CA C 13 53.915 0.400 . 1 . . . A 11 GLU CA . 18563 1 134 . 1 1 12 12 GLU CB C 13 32.390 0.400 . 1 . . . A 11 GLU CB . 18563 1 135 . 1 1 12 12 GLU CG C 13 35.265 0.400 . 1 . . . A 11 GLU CG . 18563 1 136 . 1 1 12 12 GLU N N 15 116.505 0.400 . 1 . . . A 11 GLU N . 18563 1 137 . 1 1 13 13 HIS H H 1 8.818 0.030 . 1 . . . A 12 HIS H . 18563 1 138 . 1 1 13 13 HIS HA H 1 4.329 0.030 . 1 . . . A 12 HIS HA . 18563 1 139 . 1 1 13 13 HIS HB2 H 1 3.127 0.030 . 2 . . . A 12 HIS HB2 . 18563 1 140 . 1 1 13 13 HIS HB3 H 1 3.026 0.030 . 2 . . . A 12 HIS HB3 . 18563 1 141 . 1 1 13 13 HIS HD2 H 1 7.152 0.030 . 1 . . . A 12 HIS HD2 . 18563 1 142 . 1 1 13 13 HIS C C 13 174.392 0.400 . 1 . . . A 12 HIS C . 18563 1 143 . 1 1 13 13 HIS CA C 13 55.948 0.400 . 1 . . . A 12 HIS CA . 18563 1 144 . 1 1 13 13 HIS CB C 13 28.937 0.400 . 1 . . . A 12 HIS CB . 18563 1 145 . 1 1 13 13 HIS CD2 C 13 119.817 0.400 . 1 . . . A 12 HIS CD2 . 18563 1 146 . 1 1 13 13 HIS N N 15 122.245 0.400 . 1 . . . A 12 HIS N . 18563 1 147 . 1 1 14 14 VAL H H 1 8.244 0.030 . 1 . . . A 13 VAL H . 18563 1 148 . 1 1 14 14 VAL HA H 1 4.291 0.030 . 1 . . . A 13 VAL HA . 18563 1 149 . 1 1 14 14 VAL HB H 1 2.032 0.030 . 1 . . . A 13 VAL HB . 18563 1 150 . 1 1 14 14 VAL HG11 H 1 1.183 0.030 . 1 . . . A 13 VAL HG11 . 18563 1 151 . 1 1 14 14 VAL HG12 H 1 1.183 0.030 . 1 . . . A 13 VAL HG12 . 18563 1 152 . 1 1 14 14 VAL HG13 H 1 1.183 0.030 . 1 . . . A 13 VAL HG13 . 18563 1 153 . 1 1 14 14 VAL HG21 H 1 1.019 0.030 . 1 . . . A 13 VAL HG21 . 18563 1 154 . 1 1 14 14 VAL HG22 H 1 1.019 0.030 . 1 . . . A 13 VAL HG22 . 18563 1 155 . 1 1 14 14 VAL HG23 H 1 1.019 0.030 . 1 . . . A 13 VAL HG23 . 18563 1 156 . 1 1 14 14 VAL C C 13 174.347 0.400 . 1 . . . A 13 VAL C . 18563 1 157 . 1 1 14 14 VAL CA C 13 62.514 0.400 . 1 . . . A 13 VAL CA . 18563 1 158 . 1 1 14 14 VAL CB C 13 33.919 0.400 . 1 . . . A 13 VAL CB . 18563 1 159 . 1 1 14 14 VAL CG1 C 13 21.570 0.400 . 1 . . . A 13 VAL CG1 . 18563 1 160 . 1 1 14 14 VAL CG2 C 13 21.939 0.400 . 1 . . . A 13 VAL CG2 . 18563 1 161 . 1 1 14 14 VAL N N 15 129.878 0.400 . 1 . . . A 13 VAL N . 18563 1 162 . 1 1 15 15 PHE H H 1 9.118 0.030 . 1 . . . A 14 PHE H . 18563 1 163 . 1 1 15 15 PHE HA H 1 5.185 0.030 . 1 . . . A 14 PHE HA . 18563 1 164 . 1 1 15 15 PHE HB2 H 1 3.008 0.030 . 1 . . . A 14 PHE HB2 . 18563 1 165 . 1 1 15 15 PHE HB3 H 1 3.008 0.030 . 1 . . . A 14 PHE HB3 . 18563 1 166 . 1 1 15 15 PHE HD1 H 1 7.302 0.030 . 1 . . . A 14 PHE HD1 . 18563 1 167 . 1 1 15 15 PHE HD2 H 1 7.302 0.030 . 1 . . . A 14 PHE HD2 . 18563 1 168 . 1 1 15 15 PHE HE1 H 1 7.292 0.030 . 1 . . . A 14 PHE HE1 . 18563 1 169 . 1 1 15 15 PHE HE2 H 1 7.292 0.030 . 1 . . . A 14 PHE HE2 . 18563 1 170 . 1 1 15 15 PHE C C 13 175.206 0.400 . 1 . . . A 14 PHE C . 18563 1 171 . 1 1 15 15 PHE CA C 13 57.448 0.400 . 1 . . . A 14 PHE CA . 18563 1 172 . 1 1 15 15 PHE CB C 13 40.193 0.400 . 1 . . . A 14 PHE CB . 18563 1 173 . 1 1 15 15 PHE CD1 C 13 131.907 0.400 . 1 . . . A 14 PHE CD1 . 18563 1 174 . 1 1 15 15 PHE CD2 C 13 131.907 0.400 . 1 . . . A 14 PHE CD2 . 18563 1 175 . 1 1 15 15 PHE CE1 C 13 129.562 0.400 . 1 . . . A 14 PHE CE1 . 18563 1 176 . 1 1 15 15 PHE CE2 C 13 129.562 0.400 . 1 . . . A 14 PHE CE2 . 18563 1 177 . 1 1 15 15 PHE N N 15 127.357 0.400 . 1 . . . A 14 PHE N . 18563 1 178 . 1 1 16 16 VAL H H 1 9.335 0.030 . 1 . . . A 15 VAL H . 18563 1 179 . 1 1 16 16 VAL HA H 1 4.375 0.030 . 1 . . . A 15 VAL HA . 18563 1 180 . 1 1 16 16 VAL HB H 1 2.075 0.030 . 1 . . . A 15 VAL HB . 18563 1 181 . 1 1 16 16 VAL HG11 H 1 0.935 0.030 . 1 . . . A 15 VAL HG11 . 18563 1 182 . 1 1 16 16 VAL HG12 H 1 0.935 0.030 . 1 . . . A 15 VAL HG12 . 18563 1 183 . 1 1 16 16 VAL HG13 H 1 0.935 0.030 . 1 . . . A 15 VAL HG13 . 18563 1 184 . 1 1 16 16 VAL HG21 H 1 1.004 0.030 . 1 . . . A 15 VAL HG21 . 18563 1 185 . 1 1 16 16 VAL HG22 H 1 1.004 0.030 . 1 . . . A 15 VAL HG22 . 18563 1 186 . 1 1 16 16 VAL HG23 H 1 1.004 0.030 . 1 . . . A 15 VAL HG23 . 18563 1 187 . 1 1 16 16 VAL C C 13 174.057 0.400 . 1 . . . A 15 VAL C . 18563 1 188 . 1 1 16 16 VAL CA C 13 61.355 0.400 . 1 . . . A 15 VAL CA . 18563 1 189 . 1 1 16 16 VAL CB C 13 35.015 0.400 . 1 . . . A 15 VAL CB . 18563 1 190 . 1 1 16 16 VAL CG1 C 13 20.767 0.400 . 1 . . . A 15 VAL CG1 . 18563 1 191 . 1 1 16 16 VAL CG2 C 13 20.853 0.400 . 1 . . . A 15 VAL CG2 . 18563 1 192 . 1 1 16 16 VAL N N 15 125.508 0.400 . 1 . . . A 15 VAL N . 18563 1 193 . 1 1 17 17 HIS H H 1 8.998 0.030 . 1 . . . A 16 HIS H . 18563 1 194 . 1 1 17 17 HIS HA H 1 5.417 0.030 . 1 . . . A 16 HIS HA . 18563 1 195 . 1 1 17 17 HIS HB2 H 1 3.204 0.030 . 2 . . . A 16 HIS HB2 . 18563 1 196 . 1 1 17 17 HIS HB3 H 1 3.074 0.030 . 2 . . . A 16 HIS HB3 . 18563 1 197 . 1 1 17 17 HIS HD2 H 1 7.203 0.030 . 1 . . . A 16 HIS HD2 . 18563 1 198 . 1 1 17 17 HIS C C 13 173.634 0.400 . 1 . . . A 16 HIS C . 18563 1 199 . 1 1 17 17 HIS CA C 13 53.954 0.400 . 1 . . . A 16 HIS CA . 18563 1 200 . 1 1 17 17 HIS CB C 13 29.540 0.400 . 1 . . . A 16 HIS CB . 18563 1 201 . 1 1 17 17 HIS CD2 C 13 119.513 0.400 . 1 . . . A 16 HIS CD2 . 18563 1 202 . 1 1 17 17 HIS N N 15 127.768 0.400 . 1 . . . A 16 HIS N . 18563 1 203 . 1 1 18 18 ALA H H 1 8.622 0.030 . 1 . . . A 17 ALA H . 18563 1 204 . 1 1 18 18 ALA HA H 1 4.632 0.030 . 1 . . . A 17 ALA HA . 18563 1 205 . 1 1 18 18 ALA HB1 H 1 1.150 0.030 . 1 . . . A 17 ALA HB1 . 18563 1 206 . 1 1 18 18 ALA HB2 H 1 1.150 0.030 . 1 . . . A 17 ALA HB2 . 18563 1 207 . 1 1 18 18 ALA HB3 H 1 1.150 0.030 . 1 . . . A 17 ALA HB3 . 18563 1 208 . 1 1 18 18 ALA C C 13 174.971 0.400 . 1 . . . A 17 ALA C . 18563 1 209 . 1 1 18 18 ALA CA C 13 50.396 0.400 . 1 . . . A 17 ALA CA . 18563 1 210 . 1 1 18 18 ALA CB C 13 22.143 0.400 . 1 . . . A 17 ALA CB . 18563 1 211 . 1 1 18 18 ALA N N 15 129.262 0.400 . 1 . . . A 17 ALA N . 18563 1 212 . 1 1 19 19 ILE H H 1 8.035 0.030 . 1 . . . A 18 ILE H . 18563 1 213 . 1 1 19 19 ILE HA H 1 4.282 0.030 . 1 . . . A 18 ILE HA . 18563 1 214 . 1 1 19 19 ILE HB H 1 1.726 0.030 . 1 . . . A 18 ILE HB . 18563 1 215 . 1 1 19 19 ILE HG12 H 1 1.361 0.030 . 2 . . . A 18 ILE HG12 . 18563 1 216 . 1 1 19 19 ILE HG13 H 1 1.121 0.030 . 2 . . . A 18 ILE HG13 . 18563 1 217 . 1 1 19 19 ILE HG21 H 1 0.936 0.030 . 1 . . . A 18 ILE HG21 . 18563 1 218 . 1 1 19 19 ILE HG22 H 1 0.936 0.030 . 1 . . . A 18 ILE HG22 . 18563 1 219 . 1 1 19 19 ILE HG23 H 1 0.936 0.030 . 1 . . . A 18 ILE HG23 . 18563 1 220 . 1 1 19 19 ILE HD11 H 1 0.810 0.030 . 1 . . . A 18 ILE HD11 . 18563 1 221 . 1 1 19 19 ILE HD12 H 1 0.810 0.030 . 1 . . . A 18 ILE HD12 . 18563 1 222 . 1 1 19 19 ILE HD13 H 1 0.810 0.030 . 1 . . . A 18 ILE HD13 . 18563 1 223 . 1 1 19 19 ILE C C 13 175.607 0.400 . 1 . . . A 18 ILE C . 18563 1 224 . 1 1 19 19 ILE CA C 13 59.194 0.400 . 1 . . . A 18 ILE CA . 18563 1 225 . 1 1 19 19 ILE CB C 13 39.464 0.400 . 1 . . . A 18 ILE CB . 18563 1 226 . 1 1 19 19 ILE CG1 C 13 26.746 0.400 . 1 . . . A 18 ILE CG1 . 18563 1 227 . 1 1 19 19 ILE CG2 C 13 17.191 0.400 . 1 . . . A 18 ILE CG2 . 18563 1 228 . 1 1 19 19 ILE CD1 C 13 12.378 0.400 . 1 . . . A 18 ILE CD1 . 18563 1 229 . 1 1 19 19 ILE N N 15 118.060 0.400 . 1 . . . A 18 ILE N . 18563 1 230 . 1 1 20 20 THR H H 1 8.175 0.030 . 1 . . . A 19 THR H . 18563 1 231 . 1 1 20 20 THR HA H 1 3.789 0.030 . 1 . . . A 19 THR HA . 18563 1 232 . 1 1 20 20 THR HB H 1 4.050 0.030 . 1 . . . A 19 THR HB . 18563 1 233 . 1 1 20 20 THR HG21 H 1 1.239 0.030 . 1 . . . A 19 THR HG21 . 18563 1 234 . 1 1 20 20 THR HG22 H 1 1.239 0.030 . 1 . . . A 19 THR HG22 . 18563 1 235 . 1 1 20 20 THR HG23 H 1 1.239 0.030 . 1 . . . A 19 THR HG23 . 18563 1 236 . 1 1 20 20 THR C C 13 175.183 0.400 . 1 . . . A 19 THR C . 18563 1 237 . 1 1 20 20 THR CA C 13 64.401 0.400 . 1 . . . A 19 THR CA . 18563 1 238 . 1 1 20 20 THR CB C 13 68.911 0.400 . 1 . . . A 19 THR CB . 18563 1 239 . 1 1 20 20 THR CG2 C 13 22.240 0.400 . 1 . . . A 19 THR CG2 . 18563 1 240 . 1 1 20 20 THR N N 15 118.357 0.400 . 1 . . . A 19 THR N . 18563 1 241 . 1 1 21 21 SER H H 1 9.380 0.030 . 1 . . . A 20 SER H . 18563 1 242 . 1 1 21 21 SER HA H 1 3.812 0.030 . 1 . . . A 20 SER HA . 18563 1 243 . 1 1 21 21 SER HB2 H 1 3.957 0.030 . 2 . . . A 20 SER HB2 . 18563 1 244 . 1 1 21 21 SER HB3 H 1 4.204 0.030 . 2 . . . A 20 SER HB3 . 18563 1 245 . 1 1 21 21 SER C C 13 173.321 0.400 . 1 . . . A 20 SER C . 18563 1 246 . 1 1 21 21 SER CA C 13 61.141 0.400 . 1 . . . A 20 SER CA . 18563 1 247 . 1 1 21 21 SER CB C 13 62.412 0.400 . 1 . . . A 20 SER CB . 18563 1 248 . 1 1 21 21 SER N N 15 118.784 0.400 . 1 . . . A 20 SER N . 18563 1 249 . 1 1 22 22 GLU H H 1 8.166 0.030 . 1 . . . A 21 GLU H . 18563 1 250 . 1 1 22 22 GLU HA H 1 4.463 0.030 . 1 . . . A 21 GLU HA . 18563 1 251 . 1 1 22 22 GLU HB2 H 1 2.001 0.030 . 2 . . . A 21 GLU HB2 . 18563 1 252 . 1 1 22 22 GLU HB3 H 1 2.103 0.030 . 2 . . . A 21 GLU HB3 . 18563 1 253 . 1 1 22 22 GLU HG2 H 1 2.156 0.030 . 2 . . . A 21 GLU HG2 . 18563 1 254 . 1 1 22 22 GLU HG3 H 1 2.225 0.030 . 2 . . . A 21 GLU HG3 . 18563 1 255 . 1 1 22 22 GLU C C 13 175.551 0.400 . 1 . . . A 21 GLU C . 18563 1 256 . 1 1 22 22 GLU CA C 13 55.587 0.400 . 1 . . . A 21 GLU CA . 18563 1 257 . 1 1 22 22 GLU CB C 13 30.999 0.400 . 1 . . . A 21 GLU CB . 18563 1 258 . 1 1 22 22 GLU CG C 13 36.337 0.400 . 1 . . . A 21 GLU CG . 18563 1 259 . 1 1 22 22 GLU N N 15 121.841 0.400 . 1 . . . A 21 GLU N . 18563 1 260 . 1 1 23 23 CYS H H 1 8.549 0.030 . 1 . . . A 22 CYS H . 18563 1 261 . 1 1 23 23 CYS HA H 1 5.020 0.030 . 1 . . . A 22 CYS HA . 18563 1 262 . 1 1 23 23 CYS HB2 H 1 2.918 0.030 . 2 . . . A 22 CYS HB2 . 18563 1 263 . 1 1 23 23 CYS HB3 H 1 2.765 0.030 . 2 . . . A 22 CYS HB3 . 18563 1 264 . 1 1 23 23 CYS C C 13 175.284 0.400 . 1 . . . A 22 CYS C . 18563 1 265 . 1 1 23 23 CYS CA C 13 57.038 0.400 . 1 . . . A 22 CYS CA . 18563 1 266 . 1 1 23 23 CYS CB C 13 27.138 0.400 . 1 . . . A 22 CYS CB . 18563 1 267 . 1 1 23 23 CYS N N 15 122.463 0.400 . 1 . . . A 22 CYS N . 18563 1 268 . 1 1 24 24 VAL H H 1 8.526 0.030 . 1 . . . A 23 VAL H . 18563 1 269 . 1 1 24 24 VAL HA H 1 4.174 0.030 . 1 . . . A 23 VAL HA . 18563 1 270 . 1 1 24 24 VAL HB H 1 1.753 0.030 . 1 . . . A 23 VAL HB . 18563 1 271 . 1 1 24 24 VAL HG11 H 1 0.583 0.030 . 1 . . . A 23 VAL HG11 . 18563 1 272 . 1 1 24 24 VAL HG12 H 1 0.583 0.030 . 1 . . . A 23 VAL HG12 . 18563 1 273 . 1 1 24 24 VAL HG13 H 1 0.583 0.030 . 1 . . . A 23 VAL HG13 . 18563 1 274 . 1 1 24 24 VAL HG21 H 1 0.787 0.030 . 1 . . . A 23 VAL HG21 . 18563 1 275 . 1 1 24 24 VAL HG22 H 1 0.787 0.030 . 1 . . . A 23 VAL HG22 . 18563 1 276 . 1 1 24 24 VAL HG23 H 1 0.787 0.030 . 1 . . . A 23 VAL HG23 . 18563 1 277 . 1 1 24 24 VAL C C 13 172.519 0.400 . 1 . . . A 23 VAL C . 18563 1 278 . 1 1 24 24 VAL CA C 13 61.097 0.400 . 1 . . . A 23 VAL CA . 18563 1 279 . 1 1 24 24 VAL CB C 13 34.726 0.400 . 1 . . . A 23 VAL CB . 18563 1 280 . 1 1 24 24 VAL CG1 C 13 20.909 0.400 . 1 . . . A 23 VAL CG1 . 18563 1 281 . 1 1 24 24 VAL CG2 C 13 23.011 0.400 . 1 . . . A 23 VAL CG2 . 18563 1 282 . 1 1 24 24 VAL N N 15 129.771 0.400 . 1 . . . A 23 VAL N . 18563 1 283 . 1 1 25 25 MET H H 1 8.267 0.030 . 1 . . . A 24 MET H . 18563 1 284 . 1 1 25 25 MET HA H 1 4.956 0.030 . 1 . . . A 24 MET HA . 18563 1 285 . 1 1 25 25 MET HB2 H 1 1.760 0.030 . 1 . . . A 24 MET HB2 . 18563 1 286 . 1 1 25 25 MET HB3 H 1 1.760 0.030 . 1 . . . A 24 MET HB3 . 18563 1 287 . 1 1 25 25 MET HG2 H 1 2.225 0.030 . 2 . . . A 24 MET HG2 . 18563 1 288 . 1 1 25 25 MET HG3 H 1 2.066 0.030 . 2 . . . A 24 MET HG3 . 18563 1 289 . 1 1 25 25 MET HE1 H 1 1.930 0.030 . 1 . . . A 24 MET HE1 . 18563 1 290 . 1 1 25 25 MET HE2 H 1 1.930 0.030 . 1 . . . A 24 MET HE2 . 18563 1 291 . 1 1 25 25 MET HE3 H 1 1.930 0.030 . 1 . . . A 24 MET HE3 . 18563 1 292 . 1 1 25 25 MET C C 13 173.812 0.400 . 1 . . . A 24 MET C . 18563 1 293 . 1 1 25 25 MET CA C 13 53.725 0.400 . 1 . . . A 24 MET CA . 18563 1 294 . 1 1 25 25 MET CB C 13 35.325 0.400 . 1 . . . A 24 MET CB . 18563 1 295 . 1 1 25 25 MET CG C 13 31.215 0.400 . 1 . . . A 24 MET CG . 18563 1 296 . 1 1 25 25 MET CE C 13 16.424 0.400 . 1 . . . A 24 MET CE . 18563 1 297 . 1 1 25 25 MET N N 15 124.972 0.400 . 1 . . . A 24 MET N . 18563 1 298 . 1 1 26 26 LEU H H 1 9.073 0.030 . 1 . . . A 25 LEU H . 18563 1 299 . 1 1 26 26 LEU HA H 1 4.194 0.030 . 1 . . . A 25 LEU HA . 18563 1 300 . 1 1 26 26 LEU HB2 H 1 1.124 0.030 . 1 . . . A 25 LEU HB2 . 18563 1 301 . 1 1 26 26 LEU HB3 H 1 -0.294 0.030 . 1 . . . A 25 LEU HB3 . 18563 1 302 . 1 1 26 26 LEU HG H 1 0.879 0.030 . 1 . . . A 25 LEU HG . 18563 1 303 . 1 1 26 26 LEU HD11 H 1 -0.227 0.030 . 1 . . . A 25 LEU HD11 . 18563 1 304 . 1 1 26 26 LEU HD12 H 1 -0.227 0.030 . 1 . . . A 25 LEU HD12 . 18563 1 305 . 1 1 26 26 LEU HD13 H 1 -0.227 0.030 . 1 . . . A 25 LEU HD13 . 18563 1 306 . 1 1 26 26 LEU HD21 H 1 0.270 0.030 . 1 . . . A 25 LEU HD21 . 18563 1 307 . 1 1 26 26 LEU HD22 H 1 0.270 0.030 . 1 . . . A 25 LEU HD22 . 18563 1 308 . 1 1 26 26 LEU HD23 H 1 0.270 0.030 . 1 . . . A 25 LEU HD23 . 18563 1 309 . 1 1 26 26 LEU C C 13 174.737 0.400 . 1 . . . A 25 LEU C . 18563 1 310 . 1 1 26 26 LEU CA C 13 52.881 0.400 . 1 . . . A 25 LEU CA . 18563 1 311 . 1 1 26 26 LEU CB C 13 40.501 0.400 . 1 . . . A 25 LEU CB . 18563 1 312 . 1 1 26 26 LEU CG C 13 25.663 0.400 . 1 . . . A 25 LEU CG . 18563 1 313 . 1 1 26 26 LEU CD1 C 13 24.725 0.400 . 1 . . . A 25 LEU CD1 . 18563 1 314 . 1 1 26 26 LEU CD2 C 13 21.666 0.400 . 1 . . . A 25 LEU CD2 . 18563 1 315 . 1 1 26 26 LEU N N 15 126.968 0.400 . 1 . . . A 25 LEU N . 18563 1 316 . 1 1 27 27 ALA H H 1 8.046 0.030 . 1 . . . A 26 ALA H . 18563 1 317 . 1 1 27 27 ALA HA H 1 5.429 0.030 . 1 . . . A 26 ALA HA . 18563 1 318 . 1 1 27 27 ALA HB1 H 1 1.372 0.030 . 1 . . . A 26 ALA HB1 . 18563 1 319 . 1 1 27 27 ALA HB2 H 1 1.372 0.030 . 1 . . . A 26 ALA HB2 . 18563 1 320 . 1 1 27 27 ALA HB3 H 1 1.372 0.030 . 1 . . . A 26 ALA HB3 . 18563 1 321 . 1 1 27 27 ALA C C 13 175.763 0.400 . 1 . . . A 26 ALA C . 18563 1 322 . 1 1 27 27 ALA CA C 13 51.119 0.400 . 1 . . . A 26 ALA CA . 18563 1 323 . 1 1 27 27 ALA CB C 13 22.554 0.400 . 1 . . . A 26 ALA CB . 18563 1 324 . 1 1 27 27 ALA N N 15 123.951 0.400 . 1 . . . A 26 ALA N . 18563 1 325 . 1 1 28 28 CYS H H 1 9.387 0.030 . 1 . . . A 27 CYS H . 18563 1 326 . 1 1 28 28 CYS HA H 1 5.429 0.030 . 1 . . . A 27 CYS HA . 18563 1 327 . 1 1 28 28 CYS HB2 H 1 2.948 0.030 . 1 . . . A 27 CYS HB2 . 18563 1 328 . 1 1 28 28 CYS HB3 H 1 2.948 0.030 . 1 . . . A 27 CYS HB3 . 18563 1 329 . 1 1 28 28 CYS C C 13 172.953 0.400 . 1 . . . A 27 CYS C . 18563 1 330 . 1 1 28 28 CYS CA C 13 56.062 0.400 . 1 . . . A 27 CYS CA . 18563 1 331 . 1 1 28 28 CYS CB C 13 31.322 0.400 . 1 . . . A 27 CYS CB . 18563 1 332 . 1 1 28 28 CYS N N 15 119.136 0.400 . 1 . . . A 27 CYS N . 18563 1 333 . 1 1 29 29 GLU H H 1 9.525 0.030 . 1 . . . A 28 GLU H . 18563 1 334 . 1 1 29 29 GLU HA H 1 5.252 0.030 . 1 . . . A 28 GLU HA . 18563 1 335 . 1 1 29 29 GLU HB2 H 1 2.012 0.030 . 2 . . . A 28 GLU HB2 . 18563 1 336 . 1 1 29 29 GLU HB3 H 1 1.835 0.030 . 2 . . . A 28 GLU HB3 . 18563 1 337 . 1 1 29 29 GLU HG2 H 1 2.009 0.030 . 2 . . . A 28 GLU HG2 . 18563 1 338 . 1 1 29 29 GLU HG3 H 1 1.794 0.030 . 2 . . . A 28 GLU HG3 . 18563 1 339 . 1 1 29 29 GLU C C 13 176.008 0.400 . 1 . . . A 28 GLU C . 18563 1 340 . 1 1 29 29 GLU CA C 13 54.558 0.400 . 1 . . . A 28 GLU CA . 18563 1 341 . 1 1 29 29 GLU CB C 13 32.933 0.400 . 1 . . . A 28 GLU CB . 18563 1 342 . 1 1 29 29 GLU CG C 13 35.657 0.400 . 1 . . . A 28 GLU CG . 18563 1 343 . 1 1 29 29 GLU N N 15 128.022 0.400 . 1 . . . A 28 GLU N . 18563 1 344 . 1 1 30 30 VAL H H 1 8.692 0.030 . 1 . . . A 29 VAL H . 18563 1 345 . 1 1 30 30 VAL HA H 1 5.326 0.030 . 1 . . . A 29 VAL HA . 18563 1 346 . 1 1 30 30 VAL HB H 1 2.055 0.030 . 1 . . . A 29 VAL HB . 18563 1 347 . 1 1 30 30 VAL HG11 H 1 0.611 0.030 . 1 . . . A 29 VAL HG11 . 18563 1 348 . 1 1 30 30 VAL HG12 H 1 0.611 0.030 . 1 . . . A 29 VAL HG12 . 18563 1 349 . 1 1 30 30 VAL HG13 H 1 0.611 0.030 . 1 . . . A 29 VAL HG13 . 18563 1 350 . 1 1 30 30 VAL HG21 H 1 0.823 0.030 . 1 . . . A 29 VAL HG21 . 18563 1 351 . 1 1 30 30 VAL HG22 H 1 0.823 0.030 . 1 . . . A 29 VAL HG22 . 18563 1 352 . 1 1 30 30 VAL HG23 H 1 0.823 0.030 . 1 . . . A 29 VAL HG23 . 18563 1 353 . 1 1 30 30 VAL C C 13 175.785 0.400 . 1 . . . A 29 VAL C . 18563 1 354 . 1 1 30 30 VAL CA C 13 58.840 0.400 . 1 . . . A 29 VAL CA . 18563 1 355 . 1 1 30 30 VAL CB C 13 34.256 0.400 . 1 . . . A 29 VAL CB . 18563 1 356 . 1 1 30 30 VAL CG1 C 13 22.000 0.400 . 1 . . . A 29 VAL CG1 . 18563 1 357 . 1 1 30 30 VAL CG2 C 13 18.108 0.400 . 1 . . . A 29 VAL CG2 . 18563 1 358 . 1 1 30 30 VAL N N 15 118.752 0.400 . 1 . . . A 29 VAL N . 18563 1 359 . 1 1 31 31 ASP H H 1 8.596 0.030 . 1 . . . A 30 ASP H . 18563 1 360 . 1 1 31 31 ASP HA H 1 4.351 0.030 . 1 . . . A 30 ASP HA . 18563 1 361 . 1 1 31 31 ASP HB2 H 1 3.017 0.030 . 2 . . . A 30 ASP HB2 . 18563 1 362 . 1 1 31 31 ASP HB3 H 1 2.394 0.030 . 2 . . . A 30 ASP HB3 . 18563 1 363 . 1 1 31 31 ASP C C 13 175.674 0.400 . 1 . . . A 30 ASP C . 18563 1 364 . 1 1 31 31 ASP CA C 13 54.022 0.400 . 1 . . . A 30 ASP CA . 18563 1 365 . 1 1 31 31 ASP CB C 13 40.133 0.400 . 1 . . . A 30 ASP CB . 18563 1 366 . 1 1 31 31 ASP N N 15 116.939 0.400 . 1 . . . A 30 ASP N . 18563 1 367 . 1 1 32 32 ARG H H 1 6.891 0.030 . 1 . . . A 31 ARG H . 18563 1 368 . 1 1 32 32 ARG HA H 1 4.629 0.030 . 1 . . . A 31 ARG HA . 18563 1 369 . 1 1 32 32 ARG HB2 H 1 1.659 0.030 . 2 . . . A 31 ARG HB2 . 18563 1 370 . 1 1 32 32 ARG HB3 H 1 1.868 0.030 . 2 . . . A 31 ARG HB3 . 18563 1 371 . 1 1 32 32 ARG HG2 H 1 1.631 0.030 . 1 . . . A 31 ARG HG2 . 18563 1 372 . 1 1 32 32 ARG HG3 H 1 1.631 0.030 . 1 . . . A 31 ARG HG3 . 18563 1 373 . 1 1 32 32 ARG HD2 H 1 3.086 0.030 . 2 . . . A 31 ARG HD2 . 18563 1 374 . 1 1 32 32 ARG HD3 H 1 3.221 0.030 . 2 . . . A 31 ARG HD3 . 18563 1 375 . 1 1 32 32 ARG HE H 1 7.699 0.030 . 1 . . . A 31 ARG HE . 18563 1 376 . 1 1 32 32 ARG C C 13 175.975 0.400 . 1 . . . A 31 ARG C . 18563 1 377 . 1 1 32 32 ARG CA C 13 54.401 0.400 . 1 . . . A 31 ARG CA . 18563 1 378 . 1 1 32 32 ARG CB C 13 32.140 0.400 . 1 . . . A 31 ARG CB . 18563 1 379 . 1 1 32 32 ARG CG C 13 26.381 0.400 . 1 . . . A 31 ARG CG . 18563 1 380 . 1 1 32 32 ARG CD C 13 43.313 0.400 . 1 . . . A 31 ARG CD . 18563 1 381 . 1 1 32 32 ARG N N 15 117.535 0.400 . 1 . . . A 31 ARG N . 18563 1 382 . 1 1 32 32 ARG NE N 15 84.985 0.400 . 1 . . . A 31 ARG NE . 18563 1 383 . 1 1 33 33 GLU H H 1 8.889 0.030 . 1 . . . A 32 GLU H . 18563 1 384 . 1 1 33 33 GLU HA H 1 3.607 0.030 . 1 . . . A 32 GLU HA . 18563 1 385 . 1 1 33 33 GLU HB2 H 1 1.920 0.030 . 1 . . . A 32 GLU HB2 . 18563 1 386 . 1 1 33 33 GLU HB3 H 1 1.920 0.030 . 1 . . . A 32 GLU HB3 . 18563 1 387 . 1 1 33 33 GLU HG2 H 1 2.216 0.030 . 1 . . . A 32 GLU HG2 . 18563 1 388 . 1 1 33 33 GLU HG3 H 1 2.216 0.030 . 1 . . . A 32 GLU HG3 . 18563 1 389 . 1 1 33 33 GLU C C 13 175.919 0.400 . 1 . . . A 32 GLU C . 18563 1 390 . 1 1 33 33 GLU CA C 13 59.654 0.400 . 1 . . . A 32 GLU CA . 18563 1 391 . 1 1 33 33 GLU CB C 13 29.021 0.400 . 1 . . . A 32 GLU CB . 18563 1 392 . 1 1 33 33 GLU CG C 13 36.318 0.400 . 1 . . . A 32 GLU CG . 18563 1 393 . 1 1 33 33 GLU N N 15 122.133 0.400 . 1 . . . A 32 GLU N . 18563 1 394 . 1 1 34 34 ASP H H 1 8.353 0.030 . 1 . . . A 33 ASP H . 18563 1 395 . 1 1 34 34 ASP HA H 1 4.512 0.030 . 1 . . . A 33 ASP HA . 18563 1 396 . 1 1 34 34 ASP HB2 H 1 2.857 0.030 . 2 . . . A 33 ASP HB2 . 18563 1 397 . 1 1 34 34 ASP HB3 H 1 2.547 0.030 . 2 . . . A 33 ASP HB3 . 18563 1 398 . 1 1 34 34 ASP C C 13 176.822 0.400 . 1 . . . A 33 ASP C . 18563 1 399 . 1 1 34 34 ASP CA C 13 52.624 0.400 . 1 . . . A 33 ASP CA . 18563 1 400 . 1 1 34 34 ASP CB C 13 39.605 0.400 . 1 . . . A 33 ASP CB . 18563 1 401 . 1 1 34 34 ASP N N 15 115.275 0.400 . 1 . . . A 33 ASP N . 18563 1 402 . 1 1 35 35 ALA H H 1 7.203 0.030 . 1 . . . A 34 ALA H . 18563 1 403 . 1 1 35 35 ALA HA H 1 4.514 0.030 . 1 . . . A 34 ALA HA . 18563 1 404 . 1 1 35 35 ALA HB1 H 1 1.303 0.030 . 1 . . . A 34 ALA HB1 . 18563 1 405 . 1 1 35 35 ALA HB2 H 1 1.303 0.030 . 1 . . . A 34 ALA HB2 . 18563 1 406 . 1 1 35 35 ALA HB3 H 1 1.303 0.030 . 1 . . . A 34 ALA HB3 . 18563 1 407 . 1 1 35 35 ALA C C 13 175.128 0.400 . 1 . . . A 34 ALA C . 18563 1 408 . 1 1 35 35 ALA CA C 13 50.433 0.400 . 1 . . . A 34 ALA CA . 18563 1 409 . 1 1 35 35 ALA CB C 13 19.530 0.400 . 1 . . . A 34 ALA CB . 18563 1 410 . 1 1 35 35 ALA N N 15 122.962 0.400 . 1 . . . A 34 ALA N . 18563 1 411 . 1 1 36 36 PRO HA H 1 4.759 0.030 . 1 . . . A 35 PRO HA . 18563 1 412 . 1 1 36 36 PRO HB2 H 1 2.237 0.030 . 2 . . . A 35 PRO HB2 . 18563 1 413 . 1 1 36 36 PRO HB3 H 1 1.984 0.030 . 2 . . . A 35 PRO HB3 . 18563 1 414 . 1 1 36 36 PRO HG2 H 1 2.059 0.030 . 2 . . . A 35 PRO HG2 . 18563 1 415 . 1 1 36 36 PRO HG3 H 1 2.019 0.030 . 2 . . . A 35 PRO HG3 . 18563 1 416 . 1 1 36 36 PRO HD2 H 1 3.979 0.030 . 2 . . . A 35 PRO HD2 . 18563 1 417 . 1 1 36 36 PRO HD3 H 1 3.665 0.030 . 2 . . . A 35 PRO HD3 . 18563 1 418 . 1 1 36 36 PRO C C 13 175.988 0.400 . 1 . . . A 35 PRO C . 18563 1 419 . 1 1 36 36 PRO CA C 13 61.652 0.400 . 1 . . . A 35 PRO CA . 18563 1 420 . 1 1 36 36 PRO CB C 13 32.270 0.400 . 1 . . . A 35 PRO CB . 18563 1 421 . 1 1 36 36 PRO CG C 13 26.466 0.400 . 1 . . . A 35 PRO CG . 18563 1 422 . 1 1 36 36 PRO CD C 13 50.561 0.400 . 1 . . . A 35 PRO CD . 18563 1 423 . 1 1 37 37 VAL H H 1 8.274 0.030 . 1 . . . A 36 VAL H . 18563 1 424 . 1 1 37 37 VAL HA H 1 5.014 0.030 . 1 . . . A 36 VAL HA . 18563 1 425 . 1 1 37 37 VAL HB H 1 1.890 0.030 . 1 . . . A 36 VAL HB . 18563 1 426 . 1 1 37 37 VAL HG11 H 1 0.558 0.030 . 1 . . . A 36 VAL HG11 . 18563 1 427 . 1 1 37 37 VAL HG12 H 1 0.558 0.030 . 1 . . . A 36 VAL HG12 . 18563 1 428 . 1 1 37 37 VAL HG13 H 1 0.558 0.030 . 1 . . . A 36 VAL HG13 . 18563 1 429 . 1 1 37 37 VAL HG21 H 1 0.499 0.030 . 1 . . . A 36 VAL HG21 . 18563 1 430 . 1 1 37 37 VAL HG22 H 1 0.499 0.030 . 1 . . . A 36 VAL HG22 . 18563 1 431 . 1 1 37 37 VAL HG23 H 1 0.499 0.030 . 1 . . . A 36 VAL HG23 . 18563 1 432 . 1 1 37 37 VAL C C 13 175.295 0.400 . 1 . . . A 36 VAL C . 18563 1 433 . 1 1 37 37 VAL CA C 13 58.336 0.400 . 1 . . . A 36 VAL CA . 18563 1 434 . 1 1 37 37 VAL CB C 13 34.705 0.400 . 1 . . . A 36 VAL CB . 18563 1 435 . 1 1 37 37 VAL CG1 C 13 21.987 0.400 . 1 . . . A 36 VAL CG1 . 18563 1 436 . 1 1 37 37 VAL CG2 C 13 18.380 0.400 . 1 . . . A 36 VAL CG2 . 18563 1 437 . 1 1 37 37 VAL N N 15 110.336 0.400 . 1 . . . A 36 VAL N . 18563 1 438 . 1 1 38 38 ARG H H 1 8.228 0.030 . 1 . . . A 37 ARG H . 18563 1 439 . 1 1 38 38 ARG HA H 1 4.671 0.030 . 1 . . . A 37 ARG HA . 18563 1 440 . 1 1 38 38 ARG HB2 H 1 1.633 0.030 . 2 . . . A 37 ARG HB2 . 18563 1 441 . 1 1 38 38 ARG HB3 H 1 1.585 0.030 . 2 . . . A 37 ARG HB3 . 18563 1 442 . 1 1 38 38 ARG HG2 H 1 1.629 0.030 . 2 . . . A 37 ARG HG2 . 18563 1 443 . 1 1 38 38 ARG HG3 H 1 1.562 0.030 . 2 . . . A 37 ARG HG3 . 18563 1 444 . 1 1 38 38 ARG HD2 H 1 3.183 0.030 . 1 . . . A 37 ARG HD2 . 18563 1 445 . 1 1 38 38 ARG HD3 H 1 3.183 0.030 . 1 . . . A 37 ARG HD3 . 18563 1 446 . 1 1 38 38 ARG HE H 1 7.533 0.030 . 1 . . . A 37 ARG HE . 18563 1 447 . 1 1 38 38 ARG C C 13 173.723 0.400 . 1 . . . A 37 ARG C . 18563 1 448 . 1 1 38 38 ARG CA C 13 55.136 0.400 . 1 . . . A 37 ARG CA . 18563 1 449 . 1 1 38 38 ARG CB C 13 34.993 0.400 . 1 . . . A 37 ARG CB . 18563 1 450 . 1 1 38 38 ARG CG C 13 27.245 0.400 . 1 . . . A 37 ARG CG . 18563 1 451 . 1 1 38 38 ARG CD C 13 43.432 0.400 . 1 . . . A 37 ARG CD . 18563 1 452 . 1 1 38 38 ARG N N 15 120.074 0.400 . 1 . . . A 37 ARG N . 18563 1 453 . 1 1 38 38 ARG NE N 15 84.287 0.400 . 1 . . . A 37 ARG NE . 18563 1 454 . 1 1 39 39 TRP H H 1 8.889 0.030 . 1 . . . A 38 TRP H . 18563 1 455 . 1 1 39 39 TRP HA H 1 5.640 0.030 . 1 . . . A 38 TRP HA . 18563 1 456 . 1 1 39 39 TRP HB2 H 1 2.974 0.030 . 1 . . . A 38 TRP HB2 . 18563 1 457 . 1 1 39 39 TRP HB3 H 1 2.870 0.030 . 1 . . . A 38 TRP HB3 . 18563 1 458 . 1 1 39 39 TRP HD1 H 1 7.072 0.030 . 1 . . . A 38 TRP HD1 . 18563 1 459 . 1 1 39 39 TRP HE1 H 1 9.952 0.030 . 1 . . . A 38 TRP HE1 . 18563 1 460 . 1 1 39 39 TRP HE3 H 1 6.331 0.030 . 1 . . . A 38 TRP HE3 . 18563 1 461 . 1 1 39 39 TRP HZ2 H 1 7.030 0.030 . 1 . . . A 38 TRP HZ2 . 18563 1 462 . 1 1 39 39 TRP HZ3 H 1 7.344 0.030 . 1 . . . A 38 TRP HZ3 . 18563 1 463 . 1 1 39 39 TRP HH2 H 1 6.321 0.030 . 1 . . . A 38 TRP HH2 . 18563 1 464 . 1 1 39 39 TRP C C 13 175.618 0.400 . 1 . . . A 38 TRP C . 18563 1 465 . 1 1 39 39 TRP CA C 13 55.929 0.400 . 1 . . . A 38 TRP CA . 18563 1 466 . 1 1 39 39 TRP CB C 13 31.626 0.400 . 1 . . . A 38 TRP CB . 18563 1 467 . 1 1 39 39 TRP CD1 C 13 127.482 0.400 . 1 . . . A 38 TRP CD1 . 18563 1 468 . 1 1 39 39 TRP CE3 C 13 124.095 0.400 . 1 . . . A 38 TRP CE3 . 18563 1 469 . 1 1 39 39 TRP CZ2 C 13 114.991 0.400 . 1 . . . A 38 TRP CZ2 . 18563 1 470 . 1 1 39 39 TRP CZ3 C 13 119.909 0.400 . 1 . . . A 38 TRP CZ3 . 18563 1 471 . 1 1 39 39 TRP CH2 C 13 121.355 0.400 . 1 . . . A 38 TRP CH2 . 18563 1 472 . 1 1 39 39 TRP N N 15 122.663 0.400 . 1 . . . A 38 TRP N . 18563 1 473 . 1 1 39 39 TRP NE1 N 15 129.221 0.400 . 1 . . . A 38 TRP NE1 . 18563 1 474 . 1 1 40 40 TYR H H 1 9.558 0.030 . 1 . . . A 39 TYR H . 18563 1 475 . 1 1 40 40 TYR HA H 1 5.072 0.030 . 1 . . . A 39 TYR HA . 18563 1 476 . 1 1 40 40 TYR HB2 H 1 2.779 0.030 . 1 . . . A 39 TYR HB2 . 18563 1 477 . 1 1 40 40 TYR HB3 H 1 2.501 0.030 . 1 . . . A 39 TYR HB3 . 18563 1 478 . 1 1 40 40 TYR HD1 H 1 6.686 0.030 . 1 . . . A 39 TYR HD1 . 18563 1 479 . 1 1 40 40 TYR HD2 H 1 6.686 0.030 . 1 . . . A 39 TYR HD2 . 18563 1 480 . 1 1 40 40 TYR HE1 H 1 6.603 0.030 . 1 . . . A 39 TYR HE1 . 18563 1 481 . 1 1 40 40 TYR HE2 H 1 6.603 0.030 . 1 . . . A 39 TYR HE2 . 18563 1 482 . 1 1 40 40 TYR C C 13 174.459 0.400 . 1 . . . A 39 TYR C . 18563 1 483 . 1 1 40 40 TYR CA C 13 56.573 0.400 . 1 . . . A 39 TYR CA . 18563 1 484 . 1 1 40 40 TYR CB C 13 43.190 0.400 . 1 . . . A 39 TYR CB . 18563 1 485 . 1 1 40 40 TYR CD1 C 13 132.597 0.400 . 1 . . . A 39 TYR CD1 . 18563 1 486 . 1 1 40 40 TYR CD2 C 13 132.597 0.400 . 1 . . . A 39 TYR CD2 . 18563 1 487 . 1 1 40 40 TYR CE1 C 13 117.682 0.400 . 1 . . . A 39 TYR CE1 . 18563 1 488 . 1 1 40 40 TYR CE2 C 13 117.682 0.400 . 1 . . . A 39 TYR CE2 . 18563 1 489 . 1 1 40 40 TYR N N 15 118.808 0.400 . 1 . . . A 39 TYR N . 18563 1 490 . 1 1 41 41 LYS H H 1 9.093 0.030 . 1 . . . A 40 LYS H . 18563 1 491 . 1 1 41 41 LYS HA H 1 4.624 0.030 . 1 . . . A 40 LYS HA . 18563 1 492 . 1 1 41 41 LYS HB2 H 1 1.507 0.030 . 2 . . . A 40 LYS HB2 . 18563 1 493 . 1 1 41 41 LYS HB3 H 1 1.099 0.030 . 2 . . . A 40 LYS HB3 . 18563 1 494 . 1 1 41 41 LYS HG2 H 1 0.590 0.030 . 2 . . . A 40 LYS HG2 . 18563 1 495 . 1 1 41 41 LYS HG3 H 1 -0.108 0.030 . 2 . . . A 40 LYS HG3 . 18563 1 496 . 1 1 41 41 LYS HD2 H 1 1.275 0.030 . 2 . . . A 40 LYS HD2 . 18563 1 497 . 1 1 41 41 LYS HD3 H 1 0.944 0.030 . 2 . . . A 40 LYS HD3 . 18563 1 498 . 1 1 41 41 LYS HE2 H 1 2.753 0.030 . 2 . . . A 40 LYS HE2 . 18563 1 499 . 1 1 41 41 LYS HE3 H 1 2.487 0.030 . 2 . . . A 40 LYS HE3 . 18563 1 500 . 1 1 41 41 LYS C C 13 176.610 0.400 . 1 . . . A 40 LYS C . 18563 1 501 . 1 1 41 41 LYS CA C 13 54.556 0.400 . 1 . . . A 40 LYS CA . 18563 1 502 . 1 1 41 41 LYS CB C 13 34.697 0.400 . 1 . . . A 40 LYS CB . 18563 1 503 . 1 1 41 41 LYS CG C 13 24.684 0.400 . 1 . . . A 40 LYS CG . 18563 1 504 . 1 1 41 41 LYS CD C 13 28.458 0.400 . 1 . . . A 40 LYS CD . 18563 1 505 . 1 1 41 41 LYS CE C 13 43.250 0.400 . 1 . . . A 40 LYS CE . 18563 1 506 . 1 1 41 41 LYS N N 15 121.010 0.400 . 1 . . . A 40 LYS N . 18563 1 507 . 1 1 42 42 ASP H H 1 9.894 0.030 . 1 . . . A 41 ASP H . 18563 1 508 . 1 1 42 42 ASP HA H 1 4.374 0.030 . 1 . . . A 41 ASP HA . 18563 1 509 . 1 1 42 42 ASP HB2 H 1 2.887 0.030 . 2 . . . A 41 ASP HB2 . 18563 1 510 . 1 1 42 42 ASP HB3 H 1 2.668 0.030 . 2 . . . A 41 ASP HB3 . 18563 1 511 . 1 1 42 42 ASP C C 13 176.298 0.400 . 1 . . . A 41 ASP C . 18563 1 512 . 1 1 42 42 ASP CA C 13 55.648 0.400 . 1 . . . A 41 ASP CA . 18563 1 513 . 1 1 42 42 ASP CB C 13 39.829 0.400 . 1 . . . A 41 ASP CB . 18563 1 514 . 1 1 42 42 ASP N N 15 130.021 0.400 . 1 . . . A 41 ASP N . 18563 1 515 . 1 1 43 43 GLY H H 1 8.868 0.030 . 1 . . . A 42 GLY H . 18563 1 516 . 1 1 43 43 GLY HA2 H 1 4.212 0.030 . 2 . . . A 42 GLY HA2 . 18563 1 517 . 1 1 43 43 GLY HA3 H 1 3.633 0.030 . 2 . . . A 42 GLY HA3 . 18563 1 518 . 1 1 43 43 GLY C C 13 173.849 0.400 . 1 . . . A 42 GLY C . 18563 1 519 . 1 1 43 43 GLY CA C 13 45.261 0.400 . 1 . . . A 42 GLY CA . 18563 1 520 . 1 1 43 43 GLY N N 15 102.535 0.400 . 1 . . . A 42 GLY N . 18563 1 521 . 1 1 44 44 GLN H H 1 8.055 0.030 . 1 . . . A 43 GLN H . 18563 1 522 . 1 1 44 44 GLN HA H 1 4.837 0.030 . 1 . . . A 43 GLN HA . 18563 1 523 . 1 1 44 44 GLN HB2 H 1 2.193 0.030 . 2 . . . A 43 GLN HB2 . 18563 1 524 . 1 1 44 44 GLN HB3 H 1 2.067 0.030 . 2 . . . A 43 GLN HB3 . 18563 1 525 . 1 1 44 44 GLN HG2 H 1 2.422 0.030 . 2 . . . A 43 GLN HG2 . 18563 1 526 . 1 1 44 44 GLN HG3 H 1 2.391 0.030 . 2 . . . A 43 GLN HG3 . 18563 1 527 . 1 1 44 44 GLN HE21 H 1 7.637 0.030 . 2 . . . A 43 GLN HE21 . 18563 1 528 . 1 1 44 44 GLN HE22 H 1 6.883 0.030 . 2 . . . A 43 GLN HE22 . 18563 1 529 . 1 1 44 44 GLN C C 13 175.261 0.400 . 1 . . . A 43 GLN C . 18563 1 530 . 1 1 44 44 GLN CA C 13 53.549 0.400 . 1 . . . A 43 GLN CA . 18563 1 531 . 1 1 44 44 GLN CB C 13 30.897 0.400 . 1 . . . A 43 GLN CB . 18563 1 532 . 1 1 44 44 GLN CG C 13 33.539 0.400 . 1 . . . A 43 GLN CG . 18563 1 533 . 1 1 44 44 GLN N N 15 119.978 0.400 . 1 . . . A 43 GLN N . 18563 1 534 . 1 1 44 44 GLN NE2 N 15 112.608 0.400 . 1 . . . A 43 GLN NE2 . 18563 1 535 . 1 1 45 45 GLU H H 1 9.200 0.030 . 1 . . . A 44 GLU H . 18563 1 536 . 1 1 45 45 GLU HA H 1 3.870 0.030 . 1 . . . A 44 GLU HA . 18563 1 537 . 1 1 45 45 GLU HB2 H 1 1.810 0.030 . 1 . . . A 44 GLU HB2 . 18563 1 538 . 1 1 45 45 GLU HB3 H 1 1.810 0.030 . 1 . . . A 44 GLU HB3 . 18563 1 539 . 1 1 45 45 GLU HG2 H 1 2.042 0.030 . 2 . . . A 44 GLU HG2 . 18563 1 540 . 1 1 45 45 GLU HG3 H 1 2.187 0.030 . 2 . . . A 44 GLU HG3 . 18563 1 541 . 1 1 45 45 GLU C C 13 176.844 0.400 . 1 . . . A 44 GLU C . 18563 1 542 . 1 1 45 45 GLU CA C 13 57.655 0.400 . 1 . . . A 44 GLU CA . 18563 1 543 . 1 1 45 45 GLU CB C 13 29.154 0.400 . 1 . . . A 44 GLU CB . 18563 1 544 . 1 1 45 45 GLU CG C 13 35.987 0.400 . 1 . . . A 44 GLU CG . 18563 1 545 . 1 1 45 45 GLU N N 15 127.656 0.400 . 1 . . . A 44 GLU N . 18563 1 546 . 1 1 46 46 VAL H H 1 8.428 0.030 . 1 . . . A 45 VAL H . 18563 1 547 . 1 1 46 46 VAL HA H 1 3.957 0.030 . 1 . . . A 45 VAL HA . 18563 1 548 . 1 1 46 46 VAL HB H 1 1.884 0.030 . 1 . . . A 45 VAL HB . 18563 1 549 . 1 1 46 46 VAL HG11 H 1 0.827 0.030 . 1 . . . A 45 VAL HG11 . 18563 1 550 . 1 1 46 46 VAL HG12 H 1 0.827 0.030 . 1 . . . A 45 VAL HG12 . 18563 1 551 . 1 1 46 46 VAL HG13 H 1 0.827 0.030 . 1 . . . A 45 VAL HG13 . 18563 1 552 . 1 1 46 46 VAL HG21 H 1 0.913 0.030 . 1 . . . A 45 VAL HG21 . 18563 1 553 . 1 1 46 46 VAL HG22 H 1 0.913 0.030 . 1 . . . A 45 VAL HG22 . 18563 1 554 . 1 1 46 46 VAL HG23 H 1 0.913 0.030 . 1 . . . A 45 VAL HG23 . 18563 1 555 . 1 1 46 46 VAL C C 13 174.882 0.400 . 1 . . . A 45 VAL C . 18563 1 556 . 1 1 46 46 VAL CA C 13 62.492 0.400 . 1 . . . A 45 VAL CA . 18563 1 557 . 1 1 46 46 VAL CB C 13 32.589 0.400 . 1 . . . A 45 VAL CB . 18563 1 558 . 1 1 46 46 VAL CG1 C 13 21.880 0.400 . 1 . . . A 45 VAL CG1 . 18563 1 559 . 1 1 46 46 VAL CG2 C 13 21.411 0.400 . 1 . . . A 45 VAL CG2 . 18563 1 560 . 1 1 46 46 VAL N N 15 125.568 0.400 . 1 . . . A 45 VAL N . 18563 1 561 . 1 1 47 47 GLU H H 1 8.199 0.030 . 1 . . . A 46 GLU H . 18563 1 562 . 1 1 47 47 GLU HA H 1 4.572 0.030 . 1 . . . A 46 GLU HA . 18563 1 563 . 1 1 47 47 GLU HB2 H 1 2.031 0.030 . 2 . . . A 46 GLU HB2 . 18563 1 564 . 1 1 47 47 GLU HB3 H 1 1.850 0.030 . 2 . . . A 46 GLU HB3 . 18563 1 565 . 1 1 47 47 GLU HG2 H 1 2.219 0.030 . 1 . . . A 46 GLU HG2 . 18563 1 566 . 1 1 47 47 GLU HG3 H 1 2.219 0.030 . 1 . . . A 46 GLU HG3 . 18563 1 567 . 1 1 47 47 GLU C C 13 175.339 0.400 . 1 . . . A 46 GLU C . 18563 1 568 . 1 1 47 47 GLU CA C 13 53.902 0.400 . 1 . . . A 46 GLU CA . 18563 1 569 . 1 1 47 47 GLU CB C 13 31.718 0.400 . 1 . . . A 46 GLU CB . 18563 1 570 . 1 1 47 47 GLU CG C 13 36.227 0.400 . 1 . . . A 46 GLU CG . 18563 1 571 . 1 1 47 47 GLU N N 15 125.503 0.400 . 1 . . . A 46 GLU N . 18563 1 572 . 1 1 48 48 GLU H H 1 8.656 0.030 . 1 . . . A 47 GLU H . 18563 1 573 . 1 1 48 48 GLU HA H 1 4.150 0.030 . 1 . . . A 47 GLU HA . 18563 1 574 . 1 1 48 48 GLU HB2 H 1 2.137 0.030 . 2 . . . A 47 GLU HB2 . 18563 1 575 . 1 1 48 48 GLU HB3 H 1 2.024 0.030 . 2 . . . A 47 GLU HB3 . 18563 1 576 . 1 1 48 48 GLU HG2 H 1 2.439 0.030 . 2 . . . A 47 GLU HG2 . 18563 1 577 . 1 1 48 48 GLU HG3 H 1 2.220 0.030 . 2 . . . A 47 GLU HG3 . 18563 1 578 . 1 1 48 48 GLU C C 13 176.131 0.400 . 1 . . . A 47 GLU C . 18563 1 579 . 1 1 48 48 GLU CA C 13 57.629 0.400 . 1 . . . A 47 GLU CA . 18563 1 580 . 1 1 48 48 GLU CB C 13 30.463 0.400 . 1 . . . A 47 GLU CB . 18563 1 581 . 1 1 48 48 GLU CG C 13 37.774 0.400 . 1 . . . A 47 GLU CG . 18563 1 582 . 1 1 48 48 GLU N N 15 122.479 0.400 . 1 . . . A 47 GLU N . 18563 1 583 . 1 1 49 49 SER H H 1 9.157 0.030 . 1 . . . A 48 SER H . 18563 1 584 . 1 1 49 49 SER HA H 1 4.714 0.030 . 1 . . . A 48 SER HA . 18563 1 585 . 1 1 49 49 SER HB2 H 1 4.235 0.030 . 2 . . . A 48 SER HB2 . 18563 1 586 . 1 1 49 49 SER HB3 H 1 3.966 0.030 . 2 . . . A 48 SER HB3 . 18563 1 587 . 1 1 49 49 SER C C 13 174.369 0.400 . 1 . . . A 48 SER C . 18563 1 588 . 1 1 49 49 SER CA C 13 57.487 0.400 . 1 . . . A 48 SER CA . 18563 1 589 . 1 1 49 49 SER CB C 13 65.321 0.400 . 1 . . . A 48 SER CB . 18563 1 590 . 1 1 49 49 SER N N 15 118.701 0.400 . 1 . . . A 48 SER N . 18563 1 591 . 1 1 50 50 ASP H H 1 8.576 0.030 . 1 . . . A 49 ASP H . 18563 1 592 . 1 1 50 50 ASP HA H 1 4.249 0.030 . 1 . . . A 49 ASP HA . 18563 1 593 . 1 1 50 50 ASP HB2 H 1 2.193 0.030 . 2 . . . A 49 ASP HB2 . 18563 1 594 . 1 1 50 50 ASP HB3 H 1 1.909 0.030 . 2 . . . A 49 ASP HB3 . 18563 1 595 . 1 1 50 50 ASP C C 13 176.298 0.400 . 1 . . . A 49 ASP C . 18563 1 596 . 1 1 50 50 ASP CA C 13 56.302 0.400 . 1 . . . A 49 ASP CA . 18563 1 597 . 1 1 50 50 ASP CB C 13 39.782 0.400 . 1 . . . A 49 ASP CB . 18563 1 598 . 1 1 50 50 ASP N N 15 117.332 0.400 . 1 . . . A 49 ASP N . 18563 1 599 . 1 1 51 51 PHE H H 1 8.174 0.030 . 1 . . . A 50 PHE H . 18563 1 600 . 1 1 51 51 PHE HA H 1 4.528 0.030 . 1 . . . A 50 PHE HA . 18563 1 601 . 1 1 51 51 PHE HB2 H 1 3.543 0.030 . 2 . . . A 50 PHE HB2 . 18563 1 602 . 1 1 51 51 PHE HB3 H 1 2.630 0.030 . 2 . . . A 50 PHE HB3 . 18563 1 603 . 1 1 51 51 PHE HD1 H 1 7.268 0.030 . 1 . . . A 50 PHE HD1 . 18563 1 604 . 1 1 51 51 PHE HD2 H 1 7.268 0.030 . 1 . . . A 50 PHE HD2 . 18563 1 605 . 1 1 51 51 PHE HE1 H 1 7.183 0.030 . 1 . . . A 50 PHE HE1 . 18563 1 606 . 1 1 51 51 PHE HE2 H 1 7.183 0.030 . 1 . . . A 50 PHE HE2 . 18563 1 607 . 1 1 51 51 PHE C C 13 174.514 0.400 . 1 . . . A 50 PHE C . 18563 1 608 . 1 1 51 51 PHE CA C 13 57.279 0.400 . 1 . . . A 50 PHE CA . 18563 1 609 . 1 1 51 51 PHE CB C 13 40.414 0.400 . 1 . . . A 50 PHE CB . 18563 1 610 . 1 1 51 51 PHE CD1 C 13 131.578 0.400 . 1 . . . A 50 PHE CD1 . 18563 1 611 . 1 1 51 51 PHE CD2 C 13 131.578 0.400 . 1 . . . A 50 PHE CD2 . 18563 1 612 . 1 1 51 51 PHE CE1 C 13 129.414 0.400 . 1 . . . A 50 PHE CE1 . 18563 1 613 . 1 1 51 51 PHE CE2 C 13 129.414 0.400 . 1 . . . A 50 PHE CE2 . 18563 1 614 . 1 1 51 51 PHE N N 15 114.857 0.400 . 1 . . . A 50 PHE N . 18563 1 615 . 1 1 52 52 VAL H H 1 7.065 0.030 . 1 . . . A 51 VAL H . 18563 1 616 . 1 1 52 52 VAL HA H 1 4.479 0.030 . 1 . . . A 51 VAL HA . 18563 1 617 . 1 1 52 52 VAL HB H 1 2.096 0.030 . 1 . . . A 51 VAL HB . 18563 1 618 . 1 1 52 52 VAL HG11 H 1 0.604 0.030 . 1 . . . A 51 VAL HG11 . 18563 1 619 . 1 1 52 52 VAL HG12 H 1 0.604 0.030 . 1 . . . A 51 VAL HG12 . 18563 1 620 . 1 1 52 52 VAL HG13 H 1 0.604 0.030 . 1 . . . A 51 VAL HG13 . 18563 1 621 . 1 1 52 52 VAL HG21 H 1 0.773 0.030 . 1 . . . A 51 VAL HG21 . 18563 1 622 . 1 1 52 52 VAL HG22 H 1 0.773 0.030 . 1 . . . A 51 VAL HG22 . 18563 1 623 . 1 1 52 52 VAL HG23 H 1 0.773 0.030 . 1 . . . A 51 VAL HG23 . 18563 1 624 . 1 1 52 52 VAL C C 13 172.820 0.400 . 1 . . . A 51 VAL C . 18563 1 625 . 1 1 52 52 VAL CA C 13 62.070 0.400 . 1 . . . A 51 VAL CA . 18563 1 626 . 1 1 52 52 VAL CB C 13 33.936 0.400 . 1 . . . A 51 VAL CB . 18563 1 627 . 1 1 52 52 VAL CG1 C 13 20.731 0.400 . 1 . . . A 51 VAL CG1 . 18563 1 628 . 1 1 52 52 VAL CG2 C 13 21.261 0.400 . 1 . . . A 51 VAL CG2 . 18563 1 629 . 1 1 52 52 VAL N N 15 120.222 0.400 . 1 . . . A 51 VAL N . 18563 1 630 . 1 1 53 53 VAL H H 1 8.900 0.030 . 1 . . . A 52 VAL H . 18563 1 631 . 1 1 53 53 VAL HA H 1 4.307 0.030 . 1 . . . A 52 VAL HA . 18563 1 632 . 1 1 53 53 VAL HB H 1 1.808 0.030 . 1 . . . A 52 VAL HB . 18563 1 633 . 1 1 53 53 VAL HG11 H 1 0.606 0.030 . 1 . . . A 52 VAL HG11 . 18563 1 634 . 1 1 53 53 VAL HG12 H 1 0.606 0.030 . 1 . . . A 52 VAL HG12 . 18563 1 635 . 1 1 53 53 VAL HG13 H 1 0.606 0.030 . 1 . . . A 52 VAL HG13 . 18563 1 636 . 1 1 53 53 VAL HG21 H 1 0.784 0.030 . 1 . . . A 52 VAL HG21 . 18563 1 637 . 1 1 53 53 VAL HG22 H 1 0.784 0.030 . 1 . . . A 52 VAL HG22 . 18563 1 638 . 1 1 53 53 VAL HG23 H 1 0.784 0.030 . 1 . . . A 52 VAL HG23 . 18563 1 639 . 1 1 53 53 VAL C C 13 174.615 0.400 . 1 . . . A 52 VAL C . 18563 1 640 . 1 1 53 53 VAL CA C 13 60.743 0.400 . 1 . . . A 52 VAL CA . 18563 1 641 . 1 1 53 53 VAL CB C 13 34.660 0.400 . 1 . . . A 52 VAL CB . 18563 1 642 . 1 1 53 53 VAL CG1 C 13 20.625 0.400 . 1 . . . A 52 VAL CG1 . 18563 1 643 . 1 1 53 53 VAL CG2 C 13 20.523 0.400 . 1 . . . A 52 VAL CG2 . 18563 1 644 . 1 1 53 53 VAL N N 15 126.988 0.400 . 1 . . . A 52 VAL N . 18563 1 645 . 1 1 54 54 LEU H H 1 8.546 0.030 . 1 . . . A 53 LEU H . 18563 1 646 . 1 1 54 54 LEU HA H 1 5.015 0.030 . 1 . . . A 53 LEU HA . 18563 1 647 . 1 1 54 54 LEU HB2 H 1 1.726 0.030 . 1 . . . A 53 LEU HB2 . 18563 1 648 . 1 1 54 54 LEU HB3 H 1 1.288 0.030 . 1 . . . A 53 LEU HB3 . 18563 1 649 . 1 1 54 54 LEU HG H 1 1.367 0.030 . 1 . . . A 53 LEU HG . 18563 1 650 . 1 1 54 54 LEU HD11 H 1 0.880 0.030 . 1 . . . A 53 LEU HD11 . 18563 1 651 . 1 1 54 54 LEU HD12 H 1 0.880 0.030 . 1 . . . A 53 LEU HD12 . 18563 1 652 . 1 1 54 54 LEU HD13 H 1 0.880 0.030 . 1 . . . A 53 LEU HD13 . 18563 1 653 . 1 1 54 54 LEU HD21 H 1 0.408 0.030 . 1 . . . A 53 LEU HD21 . 18563 1 654 . 1 1 54 54 LEU HD22 H 1 0.408 0.030 . 1 . . . A 53 LEU HD22 . 18563 1 655 . 1 1 54 54 LEU HD23 H 1 0.408 0.030 . 1 . . . A 53 LEU HD23 . 18563 1 656 . 1 1 54 54 LEU C C 13 176.655 0.400 . 1 . . . A 53 LEU C . 18563 1 657 . 1 1 54 54 LEU CA C 13 52.842 0.400 . 1 . . . A 53 LEU CA . 18563 1 658 . 1 1 54 54 LEU CB C 13 41.878 0.400 . 1 . . . A 53 LEU CB . 18563 1 659 . 1 1 54 54 LEU CG C 13 27.080 0.400 . 1 . . . A 53 LEU CG . 18563 1 660 . 1 1 54 54 LEU CD1 C 13 25.302 0.400 . 1 . . . A 53 LEU CD1 . 18563 1 661 . 1 1 54 54 LEU CD2 C 13 23.216 0.400 . 1 . . . A 53 LEU CD2 . 18563 1 662 . 1 1 54 54 LEU N N 15 125.951 0.400 . 1 . . . A 53 LEU N . 18563 1 663 . 1 1 55 55 GLU H H 1 8.529 0.030 . 1 . . . A 54 GLU H . 18563 1 664 . 1 1 55 55 GLU HA H 1 4.632 0.030 . 1 . . . A 54 GLU HA . 18563 1 665 . 1 1 55 55 GLU HB2 H 1 1.797 0.030 . 2 . . . A 54 GLU HB2 . 18563 1 666 . 1 1 55 55 GLU HB3 H 1 1.705 0.030 . 2 . . . A 54 GLU HB3 . 18563 1 667 . 1 1 55 55 GLU HG2 H 1 1.906 0.030 . 2 . . . A 54 GLU HG2 . 18563 1 668 . 1 1 55 55 GLU HG3 H 1 2.012 0.030 . 2 . . . A 54 GLU HG3 . 18563 1 669 . 1 1 55 55 GLU C C 13 174.113 0.400 . 1 . . . A 54 GLU C . 18563 1 670 . 1 1 55 55 GLU CA C 13 54.891 0.400 . 1 . . . A 54 GLU CA . 18563 1 671 . 1 1 55 55 GLU CB C 13 33.534 0.400 . 1 . . . A 54 GLU CB . 18563 1 672 . 1 1 55 55 GLU CG C 13 36.034 0.400 . 1 . . . A 54 GLU CG . 18563 1 673 . 1 1 55 55 GLU N N 15 122.503 0.400 . 1 . . . A 54 GLU N . 18563 1 674 . 1 1 56 56 ASN H H 1 8.736 0.030 . 1 . . . A 55 ASN H . 18563 1 675 . 1 1 56 56 ASN HA H 1 5.500 0.030 . 1 . . . A 55 ASN HA . 18563 1 676 . 1 1 56 56 ASN HB2 H 1 2.739 0.030 . 2 . . . A 55 ASN HB2 . 18563 1 677 . 1 1 56 56 ASN HB3 H 1 2.624 0.030 . 2 . . . A 55 ASN HB3 . 18563 1 678 . 1 1 56 56 ASN HD21 H 1 7.509 0.030 . 2 . . . A 55 ASN HD21 . 18563 1 679 . 1 1 56 56 ASN HD22 H 1 6.804 0.030 . 2 . . . A 55 ASN HD22 . 18563 1 680 . 1 1 56 56 ASN C C 13 174.001 0.400 . 1 . . . A 55 ASN C . 18563 1 681 . 1 1 56 56 ASN CA C 13 51.632 0.400 . 1 . . . A 55 ASN CA . 18563 1 682 . 1 1 56 56 ASN CB C 13 40.781 0.400 . 1 . . . A 55 ASN CB . 18563 1 683 . 1 1 56 56 ASN N N 15 123.064 0.400 . 1 . . . A 55 ASN N . 18563 1 684 . 1 1 56 56 ASN ND2 N 15 112.385 0.400 . 1 . . . A 55 ASN ND2 . 18563 1 685 . 1 1 57 57 GLU H H 1 8.212 0.030 . 1 . . . A 56 GLU H . 18563 1 686 . 1 1 57 57 GLU HA H 1 4.527 0.030 . 1 . . . A 56 GLU HA . 18563 1 687 . 1 1 57 57 GLU HB2 H 1 1.986 0.030 . 2 . . . A 56 GLU HB2 . 18563 1 688 . 1 1 57 57 GLU HB3 H 1 1.920 0.030 . 2 . . . A 56 GLU HB3 . 18563 1 689 . 1 1 57 57 GLU HG2 H 1 2.160 0.030 . 2 . . . A 56 GLU HG2 . 18563 1 690 . 1 1 57 57 GLU HG3 H 1 2.292 0.030 . 2 . . . A 56 GLU HG3 . 18563 1 691 . 1 1 57 57 GLU C C 13 174.960 0.400 . 1 . . . A 56 GLU C . 18563 1 692 . 1 1 57 57 GLU CA C 13 55.278 0.400 . 1 . . . A 56 GLU CA . 18563 1 693 . 1 1 57 57 GLU CB C 13 31.910 0.400 . 1 . . . A 56 GLU CB . 18563 1 694 . 1 1 57 57 GLU CG C 13 35.366 0.400 . 1 . . . A 56 GLU CG . 18563 1 695 . 1 1 57 57 GLU N N 15 123.870 0.400 . 1 . . . A 56 GLU N . 18563 1 696 . 1 1 58 58 GLY H H 1 9.207 0.030 . 1 . . . A 57 GLY H . 18563 1 697 . 1 1 58 58 GLY HA2 H 1 4.326 0.030 . 2 . . . A 57 GLY HA2 . 18563 1 698 . 1 1 58 58 GLY HA3 H 1 3.688 0.030 . 2 . . . A 57 GLY HA3 . 18563 1 699 . 1 1 58 58 GLY C C 13 173.745 0.400 . 1 . . . A 57 GLY C . 18563 1 700 . 1 1 58 58 GLY CA C 13 44.982 0.400 . 1 . . . A 57 GLY CA . 18563 1 701 . 1 1 58 58 GLY N N 15 119.355 0.400 . 1 . . . A 57 GLY N . 18563 1 702 . 1 1 59 59 PRO HA H 1 4.349 0.030 . 1 . . . A 58 PRO HA . 18563 1 703 . 1 1 59 59 PRO HB2 H 1 2.601 0.030 . 2 . . . A 58 PRO HB2 . 18563 1 704 . 1 1 59 59 PRO HB3 H 1 1.780 0.030 . 2 . . . A 58 PRO HB3 . 18563 1 705 . 1 1 59 59 PRO HG2 H 1 1.933 0.030 . 2 . . . A 58 PRO HG2 . 18563 1 706 . 1 1 59 59 PRO HG3 H 1 0.836 0.030 . 2 . . . A 58 PRO HG3 . 18563 1 707 . 1 1 59 59 PRO HD2 H 1 3.838 0.030 . 2 . . . A 58 PRO HD2 . 18563 1 708 . 1 1 59 59 PRO HD3 H 1 3.657 0.030 . 2 . . . A 58 PRO HD3 . 18563 1 709 . 1 1 59 59 PRO C C 13 173.725 0.400 . 1 . . . A 58 PRO C . 18563 1 710 . 1 1 59 59 PRO CA C 13 63.352 0.400 . 1 . . . A 58 PRO CA . 18563 1 711 . 1 1 59 59 PRO CB C 13 32.219 0.400 . 1 . . . A 58 PRO CB . 18563 1 712 . 1 1 59 59 PRO CG C 13 25.031 0.400 . 1 . . . A 58 PRO CG . 18563 1 713 . 1 1 59 59 PRO CD C 13 50.248 0.400 . 1 . . . A 58 PRO CD . 18563 1 714 . 1 1 60 60 HIS H H 1 8.490 0.030 . 1 . . . A 59 HIS H . 18563 1 715 . 1 1 60 60 HIS HA H 1 5.008 0.030 . 1 . . . A 59 HIS HA . 18563 1 716 . 1 1 60 60 HIS HB2 H 1 3.548 0.030 . 1 . . . A 59 HIS HB2 . 18563 1 717 . 1 1 60 60 HIS HB3 H 1 2.947 0.030 . 1 . . . A 59 HIS HB3 . 18563 1 718 . 1 1 60 60 HIS HD2 H 1 7.231 0.030 . 1 . . . A 59 HIS HD2 . 18563 1 719 . 1 1 60 60 HIS C C 13 176.800 0.400 . 1 . . . A 59 HIS C . 18563 1 720 . 1 1 60 60 HIS CA C 13 56.742 0.400 . 1 . . . A 59 HIS CA . 18563 1 721 . 1 1 60 60 HIS CB C 13 30.505 0.400 . 1 . . . A 59 HIS CB . 18563 1 722 . 1 1 60 60 HIS CD2 C 13 120.156 0.400 . 1 . . . A 59 HIS CD2 . 18563 1 723 . 1 1 60 60 HIS N N 15 119.976 0.400 . 1 . . . A 59 HIS N . 18563 1 724 . 1 1 61 61 ARG H H 1 9.415 0.030 . 1 . . . A 60 ARG H . 18563 1 725 . 1 1 61 61 ARG HA H 1 5.336 0.030 . 1 . . . A 60 ARG HA . 18563 1 726 . 1 1 61 61 ARG HB2 H 1 2.150 0.030 . 2 . . . A 60 ARG HB2 . 18563 1 727 . 1 1 61 61 ARG HB3 H 1 1.867 0.030 . 2 . . . A 60 ARG HB3 . 18563 1 728 . 1 1 61 61 ARG HG2 H 1 1.547 0.030 . 2 . . . A 60 ARG HG2 . 18563 1 729 . 1 1 61 61 ARG HG3 H 1 1.424 0.030 . 2 . . . A 60 ARG HG3 . 18563 1 730 . 1 1 61 61 ARG HD2 H 1 3.428 0.030 . 2 . . . A 60 ARG HD2 . 18563 1 731 . 1 1 61 61 ARG HD3 H 1 3.072 0.030 . 2 . . . A 60 ARG HD3 . 18563 1 732 . 1 1 61 61 ARG HE H 1 6.358 0.030 . 1 . . . A 60 ARG HE . 18563 1 733 . 1 1 61 61 ARG C C 13 174.626 0.400 . 1 . . . A 60 ARG C . 18563 1 734 . 1 1 61 61 ARG CA C 13 53.340 0.400 . 1 . . . A 60 ARG CA . 18563 1 735 . 1 1 61 61 ARG CB C 13 29.760 0.400 . 1 . . . A 60 ARG CB . 18563 1 736 . 1 1 61 61 ARG CG C 13 25.527 0.400 . 1 . . . A 60 ARG CG . 18563 1 737 . 1 1 61 61 ARG CD C 13 42.637 0.400 . 1 . . . A 60 ARG CD . 18563 1 738 . 1 1 61 61 ARG N N 15 127.605 0.400 . 1 . . . A 60 ARG N . 18563 1 739 . 1 1 61 61 ARG NE N 15 80.634 0.400 . 1 . . . A 60 ARG NE . 18563 1 740 . 1 1 62 62 ARG H H 1 9.029 0.030 . 1 . . . A 61 ARG H . 18563 1 741 . 1 1 62 62 ARG HA H 1 5.763 0.030 . 1 . . . A 61 ARG HA . 18563 1 742 . 1 1 62 62 ARG HB2 H 1 1.751 0.030 . 2 . . . A 61 ARG HB2 . 18563 1 743 . 1 1 62 62 ARG HB3 H 1 1.454 0.030 . 2 . . . A 61 ARG HB3 . 18563 1 744 . 1 1 62 62 ARG HG2 H 1 1.532 0.030 . 2 . . . A 61 ARG HG2 . 18563 1 745 . 1 1 62 62 ARG HG3 H 1 1.447 0.030 . 2 . . . A 61 ARG HG3 . 18563 1 746 . 1 1 62 62 ARG HD2 H 1 3.056 0.030 . 2 . . . A 61 ARG HD2 . 18563 1 747 . 1 1 62 62 ARG HD3 H 1 3.174 0.030 . 2 . . . A 61 ARG HD3 . 18563 1 748 . 1 1 62 62 ARG HE H 1 7.244 0.030 . 1 . . . A 61 ARG HE . 18563 1 749 . 1 1 62 62 ARG C C 13 174.369 0.400 . 1 . . . A 61 ARG C . 18563 1 750 . 1 1 62 62 ARG CA C 13 53.906 0.400 . 1 . . . A 61 ARG CA . 18563 1 751 . 1 1 62 62 ARG CB C 13 34.136 0.400 . 1 . . . A 61 ARG CB . 18563 1 752 . 1 1 62 62 ARG CG C 13 28.121 0.400 . 1 . . . A 61 ARG CG . 18563 1 753 . 1 1 62 62 ARG CD C 13 43.284 0.400 . 1 . . . A 61 ARG CD . 18563 1 754 . 1 1 62 62 ARG N N 15 121.226 0.400 . 1 . . . A 61 ARG N . 18563 1 755 . 1 1 62 62 ARG NE N 15 84.636 0.400 . 1 . . . A 61 ARG NE . 18563 1 756 . 1 1 63 63 LEU H H 1 8.443 0.030 . 1 . . . A 62 LEU H . 18563 1 757 . 1 1 63 63 LEU HA H 1 4.285 0.030 . 1 . . . A 62 LEU HA . 18563 1 758 . 1 1 63 63 LEU HB2 H 1 -0.105 0.030 . 2 . . . A 62 LEU HB2 . 18563 1 759 . 1 1 63 63 LEU HB3 H 1 -1.021 0.030 . 2 . . . A 62 LEU HB3 . 18563 1 760 . 1 1 63 63 LEU HG H 1 0.699 0.030 . 1 . . . A 62 LEU HG . 18563 1 761 . 1 1 63 63 LEU HD11 H 1 0.211 0.030 . 1 . . . A 62 LEU HD11 . 18563 1 762 . 1 1 63 63 LEU HD12 H 1 0.211 0.030 . 1 . . . A 62 LEU HD12 . 18563 1 763 . 1 1 63 63 LEU HD13 H 1 0.211 0.030 . 1 . . . A 62 LEU HD13 . 18563 1 764 . 1 1 63 63 LEU HD21 H 1 0.074 0.030 . 1 . . . A 62 LEU HD21 . 18563 1 765 . 1 1 63 63 LEU HD22 H 1 0.074 0.030 . 1 . . . A 62 LEU HD22 . 18563 1 766 . 1 1 63 63 LEU HD23 H 1 0.074 0.030 . 1 . . . A 62 LEU HD23 . 18563 1 767 . 1 1 63 63 LEU C C 13 173.890 0.400 . 1 . . . A 62 LEU C . 18563 1 768 . 1 1 63 63 LEU CA C 13 54.492 0.400 . 1 . . . A 62 LEU CA . 18563 1 769 . 1 1 63 63 LEU CB C 13 41.205 0.400 . 1 . . . A 62 LEU CB . 18563 1 770 . 1 1 63 63 LEU CG C 13 26.901 0.400 . 1 . . . A 62 LEU CG . 18563 1 771 . 1 1 63 63 LEU CD1 C 13 26.834 0.400 . 1 . . . A 62 LEU CD1 . 18563 1 772 . 1 1 63 63 LEU CD2 C 13 24.046 0.400 . 1 . . . A 62 LEU CD2 . 18563 1 773 . 1 1 63 63 LEU N N 15 127.796 0.400 . 1 . . . A 62 LEU N . 18563 1 774 . 1 1 64 64 VAL H H 1 9.401 0.030 . 1 . . . A 63 VAL H . 18563 1 775 . 1 1 64 64 VAL HA H 1 4.439 0.030 . 1 . . . A 63 VAL HA . 18563 1 776 . 1 1 64 64 VAL HB H 1 1.805 0.030 . 1 . . . A 63 VAL HB . 18563 1 777 . 1 1 64 64 VAL HG11 H 1 0.614 0.030 . 1 . . . A 63 VAL HG11 . 18563 1 778 . 1 1 64 64 VAL HG12 H 1 0.614 0.030 . 1 . . . A 63 VAL HG12 . 18563 1 779 . 1 1 64 64 VAL HG13 H 1 0.614 0.030 . 1 . . . A 63 VAL HG13 . 18563 1 780 . 1 1 64 64 VAL HG21 H 1 0.573 0.030 . 1 . . . A 63 VAL HG21 . 18563 1 781 . 1 1 64 64 VAL HG22 H 1 0.573 0.030 . 1 . . . A 63 VAL HG22 . 18563 1 782 . 1 1 64 64 VAL HG23 H 1 0.573 0.030 . 1 . . . A 63 VAL HG23 . 18563 1 783 . 1 1 64 64 VAL C C 13 174.236 0.400 . 1 . . . A 63 VAL C . 18563 1 784 . 1 1 64 64 VAL CA C 13 60.601 0.400 . 1 . . . A 63 VAL CA . 18563 1 785 . 1 1 64 64 VAL CB C 13 34.027 0.400 . 1 . . . A 63 VAL CB . 18563 1 786 . 1 1 64 64 VAL CG1 C 13 20.916 0.400 . 1 . . . A 63 VAL CG1 . 18563 1 787 . 1 1 64 64 VAL CG2 C 13 20.540 0.400 . 1 . . . A 63 VAL CG2 . 18563 1 788 . 1 1 64 64 VAL N N 15 126.988 0.400 . 1 . . . A 63 VAL N . 18563 1 789 . 1 1 65 65 LEU H H 1 8.801 0.030 . 1 . . . A 64 LEU H . 18563 1 790 . 1 1 65 65 LEU HA H 1 5.088 0.030 . 1 . . . A 64 LEU HA . 18563 1 791 . 1 1 65 65 LEU HB2 H 1 1.827 0.030 . 2 . . . A 64 LEU HB2 . 18563 1 792 . 1 1 65 65 LEU HB3 H 1 1.298 0.030 . 2 . . . A 64 LEU HB3 . 18563 1 793 . 1 1 65 65 LEU HG H 1 1.228 0.030 . 1 . . . A 64 LEU HG . 18563 1 794 . 1 1 65 65 LEU HD11 H 1 0.576 0.030 . 1 . . . A 64 LEU HD11 . 18563 1 795 . 1 1 65 65 LEU HD12 H 1 0.576 0.030 . 1 . . . A 64 LEU HD12 . 18563 1 796 . 1 1 65 65 LEU HD13 H 1 0.576 0.030 . 1 . . . A 64 LEU HD13 . 18563 1 797 . 1 1 65 65 LEU HD21 H 1 0.875 0.030 . 1 . . . A 64 LEU HD21 . 18563 1 798 . 1 1 65 65 LEU HD22 H 1 0.875 0.030 . 1 . . . A 64 LEU HD22 . 18563 1 799 . 1 1 65 65 LEU HD23 H 1 0.875 0.030 . 1 . . . A 64 LEU HD23 . 18563 1 800 . 1 1 65 65 LEU C C 13 174.715 0.400 . 1 . . . A 64 LEU C . 18563 1 801 . 1 1 65 65 LEU CA C 13 50.756 0.400 . 1 . . . A 64 LEU CA . 18563 1 802 . 1 1 65 65 LEU CB C 13 41.620 0.400 . 1 . . . A 64 LEU CB . 18563 1 803 . 1 1 65 65 LEU CG C 13 25.926 0.400 . 1 . . . A 64 LEU CG . 18563 1 804 . 1 1 65 65 LEU CD1 C 13 25.034 0.400 . 1 . . . A 64 LEU CD1 . 18563 1 805 . 1 1 65 65 LEU CD2 C 13 24.606 0.400 . 1 . . . A 64 LEU CD2 . 18563 1 806 . 1 1 65 65 LEU N N 15 128.265 0.400 . 1 . . . A 64 LEU N . 18563 1 807 . 1 1 66 66 PRO HA H 1 4.211 0.030 . 1 . . . A 65 PRO HA . 18563 1 808 . 1 1 66 66 PRO HB2 H 1 2.264 0.030 . 1 . . . A 65 PRO HB2 . 18563 1 809 . 1 1 66 66 PRO HB3 H 1 1.815 0.030 . 1 . . . A 65 PRO HB3 . 18563 1 810 . 1 1 66 66 PRO HG2 H 1 1.916 0.030 . 2 . . . A 65 PRO HG2 . 18563 1 811 . 1 1 66 66 PRO HG3 H 1 1.686 0.030 . 2 . . . A 65 PRO HG3 . 18563 1 812 . 1 1 66 66 PRO HD2 H 1 3.899 0.030 . 2 . . . A 65 PRO HD2 . 18563 1 813 . 1 1 66 66 PRO HD3 H 1 3.607 0.030 . 2 . . . A 65 PRO HD3 . 18563 1 814 . 1 1 66 66 PRO C C 13 176.297 0.400 . 1 . . . A 65 PRO C . 18563 1 815 . 1 1 66 66 PRO CA C 13 64.498 0.400 . 1 . . . A 65 PRO CA . 18563 1 816 . 1 1 66 66 PRO CB C 13 32.529 0.400 . 1 . . . A 65 PRO CB . 18563 1 817 . 1 1 66 66 PRO CG C 13 27.346 0.400 . 1 . . . A 65 PRO CG . 18563 1 818 . 1 1 66 66 PRO CD C 13 50.754 0.400 . 1 . . . A 65 PRO CD . 18563 1 819 . 1 1 67 67 ALA H H 1 8.144 0.030 . 1 . . . A 66 ALA H . 18563 1 820 . 1 1 67 67 ALA HA H 1 4.105 0.030 . 1 . . . A 66 ALA HA . 18563 1 821 . 1 1 67 67 ALA HB1 H 1 1.168 0.030 . 1 . . . A 66 ALA HB1 . 18563 1 822 . 1 1 67 67 ALA HB2 H 1 1.168 0.030 . 1 . . . A 66 ALA HB2 . 18563 1 823 . 1 1 67 67 ALA HB3 H 1 1.168 0.030 . 1 . . . A 66 ALA HB3 . 18563 1 824 . 1 1 67 67 ALA C C 13 175.763 0.400 . 1 . . . A 66 ALA C . 18563 1 825 . 1 1 67 67 ALA CA C 13 51.087 0.400 . 1 . . . A 66 ALA CA . 18563 1 826 . 1 1 67 67 ALA CB C 13 18.569 0.400 . 1 . . . A 66 ALA CB . 18563 1 827 . 1 1 67 67 ALA N N 15 119.362 0.400 . 1 . . . A 66 ALA N . 18563 1 828 . 1 1 68 68 THR H H 1 8.218 0.030 . 1 . . . A 67 THR H . 18563 1 829 . 1 1 68 68 THR HA H 1 4.149 0.030 . 1 . . . A 67 THR HA . 18563 1 830 . 1 1 68 68 THR HB H 1 4.035 0.030 . 1 . . . A 67 THR HB . 18563 1 831 . 1 1 68 68 THR HG21 H 1 1.113 0.030 . 1 . . . A 67 THR HG21 . 18563 1 832 . 1 1 68 68 THR HG22 H 1 1.113 0.030 . 1 . . . A 67 THR HG22 . 18563 1 833 . 1 1 68 68 THR HG23 H 1 1.113 0.030 . 1 . . . A 67 THR HG23 . 18563 1 834 . 1 1 68 68 THR C C 13 174.838 0.400 . 1 . . . A 67 THR C . 18563 1 835 . 1 1 68 68 THR CA C 13 64.118 0.400 . 1 . . . A 67 THR CA . 18563 1 836 . 1 1 68 68 THR CB C 13 69.930 0.400 . 1 . . . A 67 THR CB . 18563 1 837 . 1 1 68 68 THR CG2 C 13 22.904 0.400 . 1 . . . A 67 THR CG2 . 18563 1 838 . 1 1 68 68 THR N N 15 117.343 0.400 . 1 . . . A 67 THR N . 18563 1 839 . 1 1 69 69 GLN H H 1 9.520 0.030 . 1 . . . A 68 GLN H . 18563 1 840 . 1 1 69 69 GLN HA H 1 4.862 0.030 . 1 . . . A 68 GLN HA . 18563 1 841 . 1 1 69 69 GLN HB2 H 1 2.208 0.030 . 2 . . . A 68 GLN HB2 . 18563 1 842 . 1 1 69 69 GLN HB3 H 1 1.747 0.030 . 2 . . . A 68 GLN HB3 . 18563 1 843 . 1 1 69 69 GLN HG2 H 1 2.387 0.030 . 2 . . . A 68 GLN HG2 . 18563 1 844 . 1 1 69 69 GLN HG3 H 1 2.313 0.030 . 2 . . . A 68 GLN HG3 . 18563 1 845 . 1 1 69 69 GLN HE21 H 1 7.464 0.030 . 2 . . . A 68 GLN HE21 . 18563 1 846 . 1 1 69 69 GLN HE22 H 1 6.513 0.030 . 2 . . . A 68 GLN HE22 . 18563 1 847 . 1 1 69 69 GLN C C 13 174.927 0.400 . 1 . . . A 68 GLN C . 18563 1 848 . 1 1 69 69 GLN CA C 13 52.708 0.400 . 1 . . . A 68 GLN CA . 18563 1 849 . 1 1 69 69 GLN CB C 13 29.917 0.400 . 1 . . . A 68 GLN CB . 18563 1 850 . 1 1 69 69 GLN CG C 13 33.258 0.400 . 1 . . . A 68 GLN CG . 18563 1 851 . 1 1 69 69 GLN N N 15 124.532 0.400 . 1 . . . A 68 GLN N . 18563 1 852 . 1 1 69 69 GLN NE2 N 15 112.940 0.400 . 1 . . . A 68 GLN NE2 . 18563 1 853 . 1 1 70 70 PRO HA H 1 4.176 0.030 . 1 . . . A 69 PRO HA . 18563 1 854 . 1 1 70 70 PRO HB2 H 1 2.434 0.030 . 2 . . . A 69 PRO HB2 . 18563 1 855 . 1 1 70 70 PRO HB3 H 1 1.959 0.030 . 2 . . . A 69 PRO HB3 . 18563 1 856 . 1 1 70 70 PRO HG2 H 1 2.212 0.030 . 2 . . . A 69 PRO HG2 . 18563 1 857 . 1 1 70 70 PRO HG3 H 1 1.967 0.030 . 2 . . . A 69 PRO HG3 . 18563 1 858 . 1 1 70 70 PRO HD2 H 1 3.830 0.030 . 1 . . . A 69 PRO HD2 . 18563 1 859 . 1 1 70 70 PRO HD3 H 1 3.830 0.030 . 1 . . . A 69 PRO HD3 . 18563 1 860 . 1 1 70 70 PRO C C 13 177.858 0.400 . 1 . . . A 69 PRO C . 18563 1 861 . 1 1 70 70 PRO CA C 13 65.983 0.400 . 1 . . . A 69 PRO CA . 18563 1 862 . 1 1 70 70 PRO CB C 13 31.382 0.400 . 1 . . . A 69 PRO CB . 18563 1 863 . 1 1 70 70 PRO CG C 13 28.087 0.400 . 1 . . . A 69 PRO CG . 18563 1 864 . 1 1 70 70 PRO CD C 13 50.114 0.400 . 1 . . . A 69 PRO CD . 18563 1 865 . 1 1 71 71 SER H H 1 7.722 0.030 . 1 . . . A 70 SER H . 18563 1 866 . 1 1 71 71 SER HA H 1 4.280 0.030 . 1 . . . A 70 SER HA . 18563 1 867 . 1 1 71 71 SER HB2 H 1 4.060 0.030 . 2 . . . A 70 SER HB2 . 18563 1 868 . 1 1 71 71 SER HB3 H 1 3.762 0.030 . 2 . . . A 70 SER HB3 . 18563 1 869 . 1 1 71 71 SER C C 13 174.994 0.400 . 1 . . . A 70 SER C . 18563 1 870 . 1 1 71 71 SER CA C 13 59.148 0.400 . 1 . . . A 70 SER CA . 18563 1 871 . 1 1 71 71 SER CB C 13 62.477 0.400 . 1 . . . A 70 SER CB . 18563 1 872 . 1 1 71 71 SER N N 15 108.694 0.400 . 1 . . . A 70 SER N . 18563 1 873 . 1 1 72 72 ASP H H 1 8.298 0.030 . 1 . . . A 71 ASP H . 18563 1 874 . 1 1 72 72 ASP HA H 1 4.583 0.030 . 1 . . . A 71 ASP HA . 18563 1 875 . 1 1 72 72 ASP HB2 H 1 2.875 0.030 . 1 . . . A 71 ASP HB2 . 18563 1 876 . 1 1 72 72 ASP HB3 H 1 2.875 0.030 . 1 . . . A 71 ASP HB3 . 18563 1 877 . 1 1 72 72 ASP C C 13 175.083 0.400 . 1 . . . A 71 ASP C . 18563 1 878 . 1 1 72 72 ASP CA C 13 56.222 0.400 . 1 . . . A 71 ASP CA . 18563 1 879 . 1 1 72 72 ASP CB C 13 41.904 0.400 . 1 . . . A 71 ASP CB . 18563 1 880 . 1 1 72 72 ASP N N 15 121.783 0.400 . 1 . . . A 71 ASP N . 18563 1 881 . 1 1 73 73 GLY H H 1 7.394 0.030 . 1 . . . A 72 GLY H . 18563 1 882 . 1 1 73 73 GLY HA2 H 1 3.947 0.030 . 2 . . . A 72 GLY HA2 . 18563 1 883 . 1 1 73 73 GLY HA3 H 1 3.733 0.030 . 2 . . . A 72 GLY HA3 . 18563 1 884 . 1 1 73 73 GLY C C 13 173.870 0.400 . 1 . . . A 72 GLY C . 18563 1 885 . 1 1 73 73 GLY CA C 13 45.028 0.400 . 1 . . . A 72 GLY CA . 18563 1 886 . 1 1 73 73 GLY N N 15 101.724 0.400 . 1 . . . A 72 GLY N . 18563 1 887 . 1 1 74 74 GLY H H 1 8.936 0.030 . 1 . . . A 73 GLY H . 18563 1 888 . 1 1 74 74 GLY HA2 H 1 4.567 0.030 . 2 . . . A 73 GLY HA2 . 18563 1 889 . 1 1 74 74 GLY HA3 H 1 4.040 0.030 . 2 . . . A 73 GLY HA3 . 18563 1 890 . 1 1 74 74 GLY C C 13 171.448 0.400 . 1 . . . A 73 GLY C . 18563 1 891 . 1 1 74 74 GLY CA C 13 44.883 0.400 . 1 . . . A 73 GLY CA . 18563 1 892 . 1 1 74 74 GLY N N 15 109.329 0.400 . 1 . . . A 73 GLY N . 18563 1 893 . 1 1 75 75 GLU H H 1 8.667 0.030 . 1 . . . A 74 GLU H . 18563 1 894 . 1 1 75 75 GLU HA H 1 5.319 0.030 . 1 . . . A 74 GLU HA . 18563 1 895 . 1 1 75 75 GLU HB2 H 1 2.199 0.030 . 2 . . . A 74 GLU HB2 . 18563 1 896 . 1 1 75 75 GLU HB3 H 1 2.054 0.030 . 2 . . . A 74 GLU HB3 . 18563 1 897 . 1 1 75 75 GLU HG2 H 1 2.388 0.030 . 2 . . . A 74 GLU HG2 . 18563 1 898 . 1 1 75 75 GLU HG3 H 1 2.301 0.030 . 2 . . . A 74 GLU HG3 . 18563 1 899 . 1 1 75 75 GLU C C 13 176.109 0.400 . 1 . . . A 74 GLU C . 18563 1 900 . 1 1 75 75 GLU CA C 13 54.618 0.400 . 1 . . . A 74 GLU CA . 18563 1 901 . 1 1 75 75 GLU CB C 13 30.550 0.400 . 1 . . . A 74 GLU CB . 18563 1 902 . 1 1 75 75 GLU CG C 13 35.664 0.400 . 1 . . . A 74 GLU CG . 18563 1 903 . 1 1 75 75 GLU N N 15 119.978 0.400 . 1 . . . A 74 GLU N . 18563 1 904 . 1 1 76 76 PHE H H 1 9.924 0.030 . 1 . . . A 75 PHE H . 18563 1 905 . 1 1 76 76 PHE HA H 1 5.924 0.030 . 1 . . . A 75 PHE HA . 18563 1 906 . 1 1 76 76 PHE HB2 H 1 3.300 0.030 . 2 . . . A 75 PHE HB2 . 18563 1 907 . 1 1 76 76 PHE HB3 H 1 2.973 0.030 . 2 . . . A 75 PHE HB3 . 18563 1 908 . 1 1 76 76 PHE HD1 H 1 7.121 0.030 . 1 . . . A 75 PHE HD1 . 18563 1 909 . 1 1 76 76 PHE HD2 H 1 7.121 0.030 . 1 . . . A 75 PHE HD2 . 18563 1 910 . 1 1 76 76 PHE HE1 H 1 7.155 0.030 . 1 . . . A 75 PHE HE1 . 18563 1 911 . 1 1 76 76 PHE HE2 H 1 7.155 0.030 . 1 . . . A 75 PHE HE2 . 18563 1 912 . 1 1 76 76 PHE HZ H 1 6.826 0.030 . 1 . . . A 75 PHE HZ . 18563 1 913 . 1 1 76 76 PHE C C 13 176.055 0.400 . 1 . . . A 75 PHE C . 18563 1 914 . 1 1 76 76 PHE CA C 13 56.284 0.400 . 1 . . . A 75 PHE CA . 18563 1 915 . 1 1 76 76 PHE CB C 13 42.866 0.400 . 1 . . . A 75 PHE CB . 18563 1 916 . 1 1 76 76 PHE CD1 C 13 131.967 0.400 . 1 . . . A 75 PHE CD1 . 18563 1 917 . 1 1 76 76 PHE CD2 C 13 131.967 0.400 . 1 . . . A 75 PHE CD2 . 18563 1 918 . 1 1 76 76 PHE CE1 C 13 130.889 0.400 . 1 . . . A 75 PHE CE1 . 18563 1 919 . 1 1 76 76 PHE CE2 C 13 130.889 0.400 . 1 . . . A 75 PHE CE2 . 18563 1 920 . 1 1 76 76 PHE CZ C 13 129.172 0.400 . 1 . . . A 75 PHE CZ . 18563 1 921 . 1 1 76 76 PHE N N 15 125.693 0.400 . 1 . . . A 75 PHE N . 18563 1 922 . 1 1 77 77 GLN H H 1 9.415 0.030 . 1 . . . A 76 GLN H . 18563 1 923 . 1 1 77 77 GLN HA H 1 5.491 0.030 . 1 . . . A 76 GLN HA . 18563 1 924 . 1 1 77 77 GLN HB2 H 1 1.888 0.030 . 2 . . . A 76 GLN HB2 . 18563 1 925 . 1 1 77 77 GLN HB3 H 1 1.794 0.030 . 2 . . . A 76 GLN HB3 . 18563 1 926 . 1 1 77 77 GLN HG2 H 1 1.794 0.030 . 2 . . . A 76 GLN HG2 . 18563 1 927 . 1 1 77 77 GLN HG3 H 1 1.888 0.030 . 2 . . . A 76 GLN HG3 . 18563 1 928 . 1 1 77 77 GLN HE21 H 1 6.734 0.030 . 2 . . . A 76 GLN HE21 . 18563 1 929 . 1 1 77 77 GLN HE22 H 1 6.613 0.030 . 2 . . . A 76 GLN HE22 . 18563 1 930 . 1 1 77 77 GLN C C 13 174.158 0.400 . 1 . . . A 76 GLN C . 18563 1 931 . 1 1 77 77 GLN CA C 13 53.797 0.400 . 1 . . . A 76 GLN CA . 18563 1 932 . 1 1 77 77 GLN CB C 13 34.064 0.400 . 1 . . . A 76 GLN CB . 18563 1 933 . 1 1 77 77 GLN CG C 13 33.500 0.400 . 1 . . . A 76 GLN CG . 18563 1 934 . 1 1 77 77 GLN N N 15 120.212 0.400 . 1 . . . A 76 GLN N . 18563 1 935 . 1 1 77 77 GLN NE2 N 15 110.713 0.400 . 1 . . . A 76 GLN NE2 . 18563 1 936 . 1 1 78 78 CYS H H 1 8.704 0.030 . 1 . . . A 77 CYS H . 18563 1 937 . 1 1 78 78 CYS HA H 1 4.341 0.030 . 1 . . . A 77 CYS HA . 18563 1 938 . 1 1 78 78 CYS HB2 H 1 1.936 0.030 . 2 . . . A 77 CYS HB2 . 18563 1 939 . 1 1 78 78 CYS HB3 H 1 0.716 0.030 . 2 . . . A 77 CYS HB3 . 18563 1 940 . 1 1 78 78 CYS C C 13 173.154 0.400 . 1 . . . A 77 CYS C . 18563 1 941 . 1 1 78 78 CYS CA C 13 57.471 0.400 . 1 . . . A 77 CYS CA . 18563 1 942 . 1 1 78 78 CYS CB C 13 27.549 0.400 . 1 . . . A 77 CYS CB . 18563 1 943 . 1 1 78 78 CYS N N 15 124.085 0.400 . 1 . . . A 77 CYS N . 18563 1 944 . 1 1 79 79 VAL H H 1 9.132 0.030 . 1 . . . A 78 VAL H . 18563 1 945 . 1 1 79 79 VAL HA H 1 4.375 0.030 . 1 . . . A 78 VAL HA . 18563 1 946 . 1 1 79 79 VAL HB H 1 1.980 0.030 . 1 . . . A 78 VAL HB . 18563 1 947 . 1 1 79 79 VAL HG11 H 1 0.844 0.030 . 1 . . . A 78 VAL HG11 . 18563 1 948 . 1 1 79 79 VAL HG12 H 1 0.844 0.030 . 1 . . . A 78 VAL HG12 . 18563 1 949 . 1 1 79 79 VAL HG13 H 1 0.844 0.030 . 1 . . . A 78 VAL HG13 . 18563 1 950 . 1 1 79 79 VAL HG21 H 1 0.799 0.030 . 1 . . . A 78 VAL HG21 . 18563 1 951 . 1 1 79 79 VAL HG22 H 1 0.799 0.030 . 1 . . . A 78 VAL HG22 . 18563 1 952 . 1 1 79 79 VAL HG23 H 1 0.799 0.030 . 1 . . . A 78 VAL HG23 . 18563 1 953 . 1 1 79 79 VAL C C 13 175.172 0.400 . 1 . . . A 78 VAL C . 18563 1 954 . 1 1 79 79 VAL CA C 13 61.776 0.400 . 1 . . . A 78 VAL CA . 18563 1 955 . 1 1 79 79 VAL CB C 13 33.376 0.400 . 1 . . . A 78 VAL CB . 18563 1 956 . 1 1 79 79 VAL CG1 C 13 20.921 0.400 . 1 . . . A 78 VAL CG1 . 18563 1 957 . 1 1 79 79 VAL CG2 C 13 21.927 0.400 . 1 . . . A 78 VAL CG2 . 18563 1 958 . 1 1 79 79 VAL N N 15 128.203 0.400 . 1 . . . A 78 VAL N . 18563 1 959 . 1 1 80 80 ALA H H 1 8.366 0.030 . 1 . . . A 79 ALA H . 18563 1 960 . 1 1 80 80 ALA HA H 1 4.598 0.030 . 1 . . . A 79 ALA HA . 18563 1 961 . 1 1 80 80 ALA HB1 H 1 0.941 0.030 . 1 . . . A 79 ALA HB1 . 18563 1 962 . 1 1 80 80 ALA HB2 H 1 0.941 0.030 . 1 . . . A 79 ALA HB2 . 18563 1 963 . 1 1 80 80 ALA HB3 H 1 0.941 0.030 . 1 . . . A 79 ALA HB3 . 18563 1 964 . 1 1 80 80 ALA C C 13 174.860 0.400 . 1 . . . A 79 ALA C . 18563 1 965 . 1 1 80 80 ALA CA C 13 49.672 0.400 . 1 . . . A 79 ALA CA . 18563 1 966 . 1 1 80 80 ALA CB C 13 20.874 0.400 . 1 . . . A 79 ALA CB . 18563 1 967 . 1 1 80 80 ALA N N 15 132.734 0.400 . 1 . . . A 79 ALA N . 18563 1 968 . 1 1 81 81 GLY H H 1 8.639 0.030 . 1 . . . A 80 GLY H . 18563 1 969 . 1 1 81 81 GLY HA2 H 1 3.818 0.030 . 2 . . . A 80 GLY HA2 . 18563 1 970 . 1 1 81 81 GLY HA3 H 1 3.479 0.030 . 2 . . . A 80 GLY HA3 . 18563 1 971 . 1 1 81 81 GLY C C 13 174.470 0.400 . 1 . . . A 80 GLY C . 18563 1 972 . 1 1 81 81 GLY CA C 13 47.054 0.400 . 1 . . . A 80 GLY CA . 18563 1 973 . 1 1 81 81 GLY N N 15 111.702 0.400 . 1 . . . A 80 GLY N . 18563 1 974 . 1 1 82 82 ASP H H 1 9.048 0.030 . 1 . . . A 81 ASP H . 18563 1 975 . 1 1 82 82 ASP HA H 1 4.733 0.030 . 1 . . . A 81 ASP HA . 18563 1 976 . 1 1 82 82 ASP HB2 H 1 2.871 0.030 . 2 . . . A 81 ASP HB2 . 18563 1 977 . 1 1 82 82 ASP HB3 H 1 2.572 0.030 . 2 . . . A 81 ASP HB3 . 18563 1 978 . 1 1 82 82 ASP C C 13 175.567 0.400 . 1 . . . A 81 ASP C . 18563 1 979 . 1 1 82 82 ASP CA C 13 53.800 0.400 . 1 . . . A 81 ASP CA . 18563 1 980 . 1 1 82 82 ASP CB C 13 41.484 0.400 . 1 . . . A 81 ASP CB . 18563 1 981 . 1 1 82 82 ASP N N 15 127.009 0.400 . 1 . . . A 81 ASP N . 18563 1 982 . 1 1 83 83 GLU H H 1 8.438 0.030 . 1 . . . A 82 GLU H . 18563 1 983 . 1 1 83 83 GLU HA H 1 4.612 0.030 . 1 . . . A 82 GLU HA . 18563 1 984 . 1 1 83 83 GLU HB2 H 1 2.169 0.030 . 2 . . . A 82 GLU HB2 . 18563 1 985 . 1 1 83 83 GLU HB3 H 1 2.039 0.030 . 2 . . . A 82 GLU HB3 . 18563 1 986 . 1 1 83 83 GLU HG2 H 1 2.310 0.030 . 2 . . . A 82 GLU HG2 . 18563 1 987 . 1 1 83 83 GLU HG3 H 1 2.601 0.030 . 2 . . . A 82 GLU HG3 . 18563 1 988 . 1 1 83 83 GLU C C 13 174.314 0.400 . 1 . . . A 82 GLU C . 18563 1 989 . 1 1 83 83 GLU CA C 13 55.754 0.400 . 1 . . . A 82 GLU CA . 18563 1 990 . 1 1 83 83 GLU CB C 13 32.191 0.400 . 1 . . . A 82 GLU CB . 18563 1 991 . 1 1 83 83 GLU CG C 13 36.682 0.400 . 1 . . . A 82 GLU CG . 18563 1 992 . 1 1 83 83 GLU N N 15 121.271 0.400 . 1 . . . A 82 GLU N . 18563 1 993 . 1 1 84 84 CYS H H 1 8.219 0.030 . 1 . . . A 83 CYS H . 18563 1 994 . 1 1 84 84 CYS HA H 1 5.218 0.030 . 1 . . . A 83 CYS HA . 18563 1 995 . 1 1 84 84 CYS HB2 H 1 2.404 0.030 . 1 . . . A 83 CYS HB2 . 18563 1 996 . 1 1 84 84 CYS HB3 H 1 2.404 0.030 . 1 . . . A 83 CYS HB3 . 18563 1 997 . 1 1 84 84 CYS C C 13 172.312 0.400 . 1 . . . A 83 CYS C . 18563 1 998 . 1 1 84 84 CYS CA C 13 56.525 0.400 . 1 . . . A 83 CYS CA . 18563 1 999 . 1 1 84 84 CYS CB C 13 30.581 0.400 . 1 . . . A 83 CYS CB . 18563 1 1000 . 1 1 84 84 CYS N N 15 116.920 0.400 . 1 . . . A 83 CYS N . 18563 1 1001 . 1 1 85 85 ALA H H 1 8.692 0.030 . 1 . . . A 84 ALA H . 18563 1 1002 . 1 1 85 85 ALA HA H 1 4.587 0.030 . 1 . . . A 84 ALA HA . 18563 1 1003 . 1 1 85 85 ALA HB1 H 1 1.207 0.030 . 1 . . . A 84 ALA HB1 . 18563 1 1004 . 1 1 85 85 ALA HB2 H 1 1.207 0.030 . 1 . . . A 84 ALA HB2 . 18563 1 1005 . 1 1 85 85 ALA HB3 H 1 1.207 0.030 . 1 . . . A 84 ALA HB3 . 18563 1 1006 . 1 1 85 85 ALA C C 13 174.949 0.400 . 1 . . . A 84 ALA C . 18563 1 1007 . 1 1 85 85 ALA CA C 13 49.753 0.400 . 1 . . . A 84 ALA CA . 18563 1 1008 . 1 1 85 85 ALA CB C 13 22.222 0.400 . 1 . . . A 84 ALA CB . 18563 1 1009 . 1 1 85 85 ALA N N 15 128.406 0.400 . 1 . . . A 84 ALA N . 18563 1 1010 . 1 1 86 86 TYR H H 1 8.643 0.030 . 1 . . . A 85 TYR H . 18563 1 1011 . 1 1 86 86 TYR HA H 1 4.814 0.030 . 1 . . . A 85 TYR HA . 18563 1 1012 . 1 1 86 86 TYR HB2 H 1 2.129 0.030 . 2 . . . A 85 TYR HB2 . 18563 1 1013 . 1 1 86 86 TYR HB3 H 1 1.935 0.030 . 2 . . . A 85 TYR HB3 . 18563 1 1014 . 1 1 86 86 TYR HD1 H 1 6.991 0.030 . 1 . . . A 85 TYR HD1 . 18563 1 1015 . 1 1 86 86 TYR HD2 H 1 6.991 0.030 . 1 . . . A 85 TYR HD2 . 18563 1 1016 . 1 1 86 86 TYR HE1 H 1 6.654 0.030 . 1 . . . A 85 TYR HE1 . 18563 1 1017 . 1 1 86 86 TYR HE2 H 1 6.654 0.030 . 1 . . . A 85 TYR HE2 . 18563 1 1018 . 1 1 86 86 TYR C C 13 173.622 0.400 . 1 . . . A 85 TYR C . 18563 1 1019 . 1 1 86 86 TYR CA C 13 57.388 0.400 . 1 . . . A 85 TYR CA . 18563 1 1020 . 1 1 86 86 TYR CB C 13 40.933 0.400 . 1 . . . A 85 TYR CB . 18563 1 1021 . 1 1 86 86 TYR CD1 C 13 133.264 0.400 . 1 . . . A 85 TYR CD1 . 18563 1 1022 . 1 1 86 86 TYR CD2 C 13 133.264 0.400 . 1 . . . A 85 TYR CD2 . 18563 1 1023 . 1 1 86 86 TYR CE1 C 13 117.870 0.400 . 1 . . . A 85 TYR CE1 . 18563 1 1024 . 1 1 86 86 TYR CE2 C 13 117.870 0.400 . 1 . . . A 85 TYR CE2 . 18563 1 1025 . 1 1 86 86 TYR N N 15 119.550 0.400 . 1 . . . A 85 TYR N . 18563 1 1026 . 1 1 87 87 PHE H H 1 8.909 0.030 . 1 . . . A 86 PHE H . 18563 1 1027 . 1 1 87 87 PHE HA H 1 5.482 0.030 . 1 . . . A 86 PHE HA . 18563 1 1028 . 1 1 87 87 PHE HB2 H 1 3.106 0.030 . 2 . . . A 86 PHE HB2 . 18563 1 1029 . 1 1 87 87 PHE HB3 H 1 2.704 0.030 . 2 . . . A 86 PHE HB3 . 18563 1 1030 . 1 1 87 87 PHE HD1 H 1 7.064 0.030 . 1 . . . A 86 PHE HD1 . 18563 1 1031 . 1 1 87 87 PHE HD2 H 1 7.064 0.030 . 1 . . . A 86 PHE HD2 . 18563 1 1032 . 1 1 87 87 PHE HE1 H 1 7.259 0.030 . 1 . . . A 86 PHE HE1 . 18563 1 1033 . 1 1 87 87 PHE HE2 H 1 7.259 0.030 . 1 . . . A 86 PHE HE2 . 18563 1 1034 . 1 1 87 87 PHE C C 13 175.841 0.400 . 1 . . . A 86 PHE C . 18563 1 1035 . 1 1 87 87 PHE CA C 13 54.660 0.400 . 1 . . . A 86 PHE CA . 18563 1 1036 . 1 1 87 87 PHE CB C 13 43.265 0.400 . 1 . . . A 86 PHE CB . 18563 1 1037 . 1 1 87 87 PHE CD1 C 13 132.622 0.400 . 1 . . . A 86 PHE CD1 . 18563 1 1038 . 1 1 87 87 PHE CD2 C 13 132.622 0.400 . 1 . . . A 86 PHE CD2 . 18563 1 1039 . 1 1 87 87 PHE CE1 C 13 131.167 0.400 . 1 . . . A 86 PHE CE1 . 18563 1 1040 . 1 1 87 87 PHE CE2 C 13 131.167 0.400 . 1 . . . A 86 PHE CE2 . 18563 1 1041 . 1 1 87 87 PHE CZ C 13 129.649 0.400 . 1 . . . A 86 PHE CZ . 18563 1 1042 . 1 1 87 87 PHE N N 15 117.475 0.400 . 1 . . . A 86 PHE N . 18563 1 1043 . 1 1 88 88 THR H H 1 9.402 0.030 . 1 . . . A 87 THR H . 18563 1 1044 . 1 1 88 88 THR HA H 1 5.238 0.030 . 1 . . . A 87 THR HA . 18563 1 1045 . 1 1 88 88 THR HB H 1 3.953 0.030 . 1 . . . A 87 THR HB . 18563 1 1046 . 1 1 88 88 THR HG21 H 1 1.404 0.030 . 1 . . . A 87 THR HG21 . 18563 1 1047 . 1 1 88 88 THR HG22 H 1 1.404 0.030 . 1 . . . A 87 THR HG22 . 18563 1 1048 . 1 1 88 88 THR HG23 H 1 1.404 0.030 . 1 . . . A 87 THR HG23 . 18563 1 1049 . 1 1 88 88 THR C C 13 173.622 0.400 . 1 . . . A 87 THR C . 18563 1 1050 . 1 1 88 88 THR CA C 13 62.704 0.400 . 1 . . . A 87 THR CA . 18563 1 1051 . 1 1 88 88 THR CB C 13 71.038 0.400 . 1 . . . A 87 THR CB . 18563 1 1052 . 1 1 88 88 THR CG2 C 13 21.614 0.400 . 1 . . . A 87 THR CG2 . 18563 1 1053 . 1 1 88 88 THR N N 15 122.264 0.400 . 1 . . . A 87 THR N . 18563 1 1054 . 1 1 89 89 VAL H H 1 9.400 0.030 . 1 . . . A 88 VAL H . 18563 1 1055 . 1 1 89 89 VAL HA H 1 5.055 0.030 . 1 . . . A 88 VAL HA . 18563 1 1056 . 1 1 89 89 VAL HB H 1 2.398 0.030 . 1 . . . A 88 VAL HB . 18563 1 1057 . 1 1 89 89 VAL HG11 H 1 0.755 0.030 . 1 . . . A 88 VAL HG11 . 18563 1 1058 . 1 1 89 89 VAL HG12 H 1 0.755 0.030 . 1 . . . A 88 VAL HG12 . 18563 1 1059 . 1 1 89 89 VAL HG13 H 1 0.755 0.030 . 1 . . . A 88 VAL HG13 . 18563 1 1060 . 1 1 89 89 VAL HG21 H 1 0.796 0.030 . 1 . . . A 88 VAL HG21 . 18563 1 1061 . 1 1 89 89 VAL HG22 H 1 0.796 0.030 . 1 . . . A 88 VAL HG22 . 18563 1 1062 . 1 1 89 89 VAL HG23 H 1 0.796 0.030 . 1 . . . A 88 VAL HG23 . 18563 1 1063 . 1 1 89 89 VAL C C 13 175.953 0.400 . 1 . . . A 88 VAL C . 18563 1 1064 . 1 1 89 89 VAL CA C 13 61.115 0.400 . 1 . . . A 88 VAL CA . 18563 1 1065 . 1 1 89 89 VAL CB C 13 33.390 0.400 . 1 . . . A 88 VAL CB . 18563 1 1066 . 1 1 89 89 VAL CG1 C 13 20.807 0.400 . 1 . . . A 88 VAL CG1 . 18563 1 1067 . 1 1 89 89 VAL CG2 C 13 22.459 0.400 . 1 . . . A 88 VAL CG2 . 18563 1 1068 . 1 1 89 89 VAL N N 15 128.922 0.400 . 1 . . . A 88 VAL N . 18563 1 1069 . 1 1 90 90 THR H H 1 9.116 0.030 . 1 . . . A 89 THR H . 18563 1 1070 . 1 1 90 90 THR HA H 1 4.734 0.030 . 1 . . . A 89 THR HA . 18563 1 1071 . 1 1 90 90 THR HB H 1 4.115 0.030 . 1 . . . A 89 THR HB . 18563 1 1072 . 1 1 90 90 THR HG21 H 1 1.275 0.030 . 1 . . . A 89 THR HG21 . 18563 1 1073 . 1 1 90 90 THR HG22 H 1 1.275 0.030 . 1 . . . A 89 THR HG22 . 18563 1 1074 . 1 1 90 90 THR HG23 H 1 1.275 0.030 . 1 . . . A 89 THR HG23 . 18563 1 1075 . 1 1 90 90 THR C C 13 171.816 0.400 . 1 . . . A 89 THR C . 18563 1 1076 . 1 1 90 90 THR CA C 13 61.020 0.400 . 1 . . . A 89 THR CA . 18563 1 1077 . 1 1 90 90 THR CB C 13 70.719 0.400 . 1 . . . A 89 THR CB . 18563 1 1078 . 1 1 90 90 THR CG2 C 13 21.594 0.400 . 1 . . . A 89 THR CG2 . 18563 1 1079 . 1 1 90 90 THR N N 15 123.765 0.400 . 1 . . . A 89 THR N . 18563 1 1080 . 1 1 91 91 ILE H H 1 8.021 0.030 . 1 . . . A 90 ILE H . 18563 1 1081 . 1 1 91 91 ILE HA H 1 4.311 0.030 . 1 . . . A 90 ILE HA . 18563 1 1082 . 1 1 91 91 ILE HB H 1 1.615 0.030 . 1 . . . A 90 ILE HB . 18563 1 1083 . 1 1 91 91 ILE HG12 H 1 1.335 0.030 . 2 . . . A 90 ILE HG12 . 18563 1 1084 . 1 1 91 91 ILE HG13 H 1 0.925 0.030 . 2 . . . A 90 ILE HG13 . 18563 1 1085 . 1 1 91 91 ILE HG21 H 1 0.741 0.030 . 1 . . . A 90 ILE HG21 . 18563 1 1086 . 1 1 91 91 ILE HG22 H 1 0.741 0.030 . 1 . . . A 90 ILE HG22 . 18563 1 1087 . 1 1 91 91 ILE HG23 H 1 0.741 0.030 . 1 . . . A 90 ILE HG23 . 18563 1 1088 . 1 1 91 91 ILE HD11 H 1 0.604 0.030 . 1 . . . A 90 ILE HD11 . 18563 1 1089 . 1 1 91 91 ILE HD12 H 1 0.604 0.030 . 1 . . . A 90 ILE HD12 . 18563 1 1090 . 1 1 91 91 ILE HD13 H 1 0.604 0.030 . 1 . . . A 90 ILE HD13 . 18563 1 1091 . 1 1 91 91 ILE C C 13 170.211 0.400 . 1 . . . A 90 ILE C . 18563 1 1092 . 1 1 91 91 ILE CA C 13 62.459 0.400 . 1 . . . A 90 ILE CA . 18563 1 1093 . 1 1 91 91 ILE CB C 13 40.457 0.400 . 1 . . . A 90 ILE CB . 18563 1 1094 . 1 1 91 91 ILE CG1 C 13 28.236 0.400 . 1 . . . A 90 ILE CG1 . 18563 1 1095 . 1 1 91 91 ILE CG2 C 13 17.826 0.400 . 1 . . . A 90 ILE CG2 . 18563 1 1096 . 1 1 91 91 ILE CD1 C 13 14.015 0.400 . 1 . . . A 90 ILE CD1 . 18563 1 1097 . 1 1 91 91 ILE N N 15 128.538 0.400 . 1 . . . A 90 ILE N . 18563 1 stop_ save_