data_7069 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7069 _Entry.Title ; Solution structure and intermolecular interactions of the apo form of third metal-binding domain of ATP7A, the menkes disease protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-04-10 _Entry.Accession_date 2006-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 L. Banci . . . 7069 2 I. Bertini . . . 7069 3 F. Cantini . . . 7069 4 N. DellaMalva . . . 7069 5 A. Rosato . . . 7069 6 T. Herrmann . . . 7069 7 K. Wuthrich . . . 7069 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7069 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 248 7069 '15N chemical shifts' 79 7069 '1H chemical shifts' 546 7069 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2006-09-07 . original author 'original release' 7069 1 . . 2008-07-07 . update BMRB 'update entry citation' 7069 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7068 'Copper-transporting ATPase 1 (E.C.3.6.3.4) CU_1' 7069 PDB 2G9O 'BMRB Entry Tracking System' 7069 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7069 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16873374 _Citation.Full_citation . _Citation.Title ; Solution structure and intermolecular interactions of the third metal-binding domain of ATP7A, the Menkes disease protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 281 _Citation.Journal_issue 39 _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 29141 _Citation.Page_last 29147 _Citation.Year 2006 _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 L. Banci . . . 7069 1 2 I. Bertini . . . 7069 1 3 F. Cantini . . . 7069 1 4 N. DellaMalva . . . 7069 1 5 T. Herrmann . . . 7069 1 6 A. Rosato . . . 7069 1 7 K. Wuthrich . . . 7069 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Menkes disease' 7069 1 NMR 7069 1 'solution structure' 7069 1 SPINE 7069 1 'Structural Genomics' 7069 1 'Structural Proteomics in Europe' 7069 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system _Assembly.Sf_category assembly _Assembly.Sf_framecode system _Assembly.Entry_ID 7069 _Assembly.ID 1 _Assembly.Name 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 7069 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Copper-transporting ATPase 1' 1 $ATPase_1 . . . native . . . . . 7069 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2G9O . . . . . . 7069 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' abbreviation 7069 1 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' system 7069 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ATPase_1 _Entity.Sf_category entity _Entity.Sf_framecode ATPase_1 _Entity.Entry_ID 7069 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NDSTATFIIDGMHCKSCVSN IESTLSALQYVSSIVVSLEN RSAIVVYNASSVTPESLRKA IEAVSPGLYRVSITSEVEIE GRLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 7068 . ATPase_1 . . . . . 100.00 90 100.00 100.00 7.66e-56 . . . . 7069 1 2 no PDB 2G9O . "Solution Structure Of The Apo Form Of The Third Metal- Binding Domain Of Atp7a Protein (Menkes Disease Protein)" . . . . . 100.00 90 100.00 100.00 7.66e-56 . . . . 7069 1 3 no PDB 2GA7 . "Solution Structure Of The Copper(I) Form Of The Third Metal- Binding Domain Of Atp7a Protein (Menkes Disease Protein)" . . . . . 100.00 90 100.00 100.00 7.66e-56 . . . . 7069 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' abbreviation 7069 1 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' common 7069 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASN . 7069 1 2 . ASP . 7069 1 3 . SER . 7069 1 4 . THR . 7069 1 5 . ALA . 7069 1 6 . THR . 7069 1 7 . PHE . 7069 1 8 . ILE . 7069 1 9 . ILE . 7069 1 10 . ASP . 7069 1 11 . GLY . 7069 1 12 . MET . 7069 1 13 . HIS . 7069 1 14 . CYS . 7069 1 15 . LYS . 7069 1 16 . SER . 7069 1 17 . CYS . 7069 1 18 . VAL . 7069 1 19 . SER . 7069 1 20 . ASN . 7069 1 21 . ILE . 7069 1 22 . GLU . 7069 1 23 . SER . 7069 1 24 . THR . 7069 1 25 . LEU . 7069 1 26 . SER . 7069 1 27 . ALA . 7069 1 28 . LEU . 7069 1 29 . GLN . 7069 1 30 . TYR . 7069 1 31 . VAL . 7069 1 32 . SER . 7069 1 33 . SER . 7069 1 34 . ILE . 7069 1 35 . VAL . 7069 1 36 . VAL . 7069 1 37 . SER . 7069 1 38 . LEU . 7069 1 39 . GLU . 7069 1 40 . ASN . 7069 1 41 . ARG . 7069 1 42 . SER . 7069 1 43 . ALA . 7069 1 44 . ILE . 7069 1 45 . VAL . 7069 1 46 . VAL . 7069 1 47 . TYR . 7069 1 48 . ASN . 7069 1 49 . ALA . 7069 1 50 . SER . 7069 1 51 . SER . 7069 1 52 . VAL . 7069 1 53 . THR . 7069 1 54 . PRO . 7069 1 55 . GLU . 7069 1 56 . SER . 7069 1 57 . LEU . 7069 1 58 . ARG . 7069 1 59 . LYS . 7069 1 60 . ALA . 7069 1 61 . ILE . 7069 1 62 . GLU . 7069 1 63 . ALA . 7069 1 64 . VAL . 7069 1 65 . SER . 7069 1 66 . PRO . 7069 1 67 . GLY . 7069 1 68 . LEU . 7069 1 69 . TYR . 7069 1 70 . ARG . 7069 1 71 . VAL . 7069 1 72 . SER . 7069 1 73 . ILE . 7069 1 74 . THR . 7069 1 75 . SER . 7069 1 76 . GLU . 7069 1 77 . VAL . 7069 1 78 . GLU . 7069 1 79 . ILE . 7069 1 80 . GLU . 7069 1 81 . GLY . 7069 1 82 . ARG . 7069 1 83 . LEU . 7069 1 84 . GLU . 7069 1 85 . HIS . 7069 1 86 . HIS . 7069 1 87 . HIS . 7069 1 88 . HIS . 7069 1 89 . HIS . 7069 1 90 . HIS . 7069 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASN 1 1 7069 1 . ASP 2 2 7069 1 . SER 3 3 7069 1 . THR 4 4 7069 1 . ALA 5 5 7069 1 . THR 6 6 7069 1 . PHE 7 7 7069 1 . ILE 8 8 7069 1 . ILE 9 9 7069 1 . ASP 10 10 7069 1 . GLY 11 11 7069 1 . MET 12 12 7069 1 . HIS 13 13 7069 1 . CYS 14 14 7069 1 . LYS 15 15 7069 1 . SER 16 16 7069 1 . CYS 17 17 7069 1 . VAL 18 18 7069 1 . SER 19 19 7069 1 . ASN 20 20 7069 1 . ILE 21 21 7069 1 . GLU 22 22 7069 1 . SER 23 23 7069 1 . THR 24 24 7069 1 . LEU 25 25 7069 1 . SER 26 26 7069 1 . ALA 27 27 7069 1 . LEU 28 28 7069 1 . GLN 29 29 7069 1 . TYR 30 30 7069 1 . VAL 31 31 7069 1 . SER 32 32 7069 1 . SER 33 33 7069 1 . ILE 34 34 7069 1 . VAL 35 35 7069 1 . VAL 36 36 7069 1 . SER 37 37 7069 1 . LEU 38 38 7069 1 . GLU 39 39 7069 1 . ASN 40 40 7069 1 . ARG 41 41 7069 1 . SER 42 42 7069 1 . ALA 43 43 7069 1 . ILE 44 44 7069 1 . VAL 45 45 7069 1 . VAL 46 46 7069 1 . TYR 47 47 7069 1 . ASN 48 48 7069 1 . ALA 49 49 7069 1 . SER 50 50 7069 1 . SER 51 51 7069 1 . VAL 52 52 7069 1 . THR 53 53 7069 1 . PRO 54 54 7069 1 . GLU 55 55 7069 1 . SER 56 56 7069 1 . LEU 57 57 7069 1 . ARG 58 58 7069 1 . LYS 59 59 7069 1 . ALA 60 60 7069 1 . ILE 61 61 7069 1 . GLU 62 62 7069 1 . ALA 63 63 7069 1 . VAL 64 64 7069 1 . SER 65 65 7069 1 . PRO 66 66 7069 1 . GLY 67 67 7069 1 . LEU 68 68 7069 1 . TYR 69 69 7069 1 . ARG 70 70 7069 1 . VAL 71 71 7069 1 . SER 72 72 7069 1 . ILE 73 73 7069 1 . THR 74 74 7069 1 . SER 75 75 7069 1 . GLU 76 76 7069 1 . VAL 77 77 7069 1 . GLU 78 78 7069 1 . ILE 79 79 7069 1 . GLU 80 80 7069 1 . GLY 81 81 7069 1 . ARG 82 82 7069 1 . LEU 83 83 7069 1 . GLU 84 84 7069 1 . HIS 85 85 7069 1 . HIS 86 86 7069 1 . HIS 87 87 7069 1 . HIS 88 88 7069 1 . HIS 89 89 7069 1 . HIS 90 90 7069 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 7069 _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 $ATPase_1 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7069 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 7069 _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 $ATPase_1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7069 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7069 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' . . . 1 $ATPase_1 . . 1 . . mM . . . . 7069 1 2 phosphate_buffer . . . . . . . 100 . . mM . . . . 7069 1 3 H2O . . . . . . . 90 . . % . . . . 7069 1 4 D2O . . . . . . . 10 . . % . . . . 7069 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7069 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' [U-15N] . . 1 $ATPase_1 . . 1 . . mM . . . . 7069 2 2 phosphate_buffer . . . . . . . 100 . . mM . . . . 7069 2 3 DTT . . . . . . . 1 . . mM . . . . 7069 2 4 H2O . . . . . . . 90 . . % . . . . 7069 2 5 D2O . . . . . . . 10 . . % . . . . 7069 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 7069 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' '[U-15N; U-13C]' . . 1 $ATPase_1 . . 1 . . mM . . . . 7069 3 2 phosphate_buffer . . . . . . . 100 . . mM . . . . 7069 3 3 DTT . . . . . . . 1 . . mM . . . . 7069 3 4 H2O . . . . . . . 90 . . % . . . . 7069 3 5 D2O . . . . . . . 10 . . % . . . . 7069 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 7069 _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 'ionic strength' 100 . mM 7069 1 pH 7 . pH 7069 1 pressure 1 . atm 7069 1 temperature 298 . K 7069 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 7069 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 7069 1 stop_ save_ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 7069 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7069 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 7069 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7069 3 stop_ save_ save_ATNOSCANDID _Software.Sf_category software _Software.Sf_framecode ATNOSCANDID _Software.Entry_ID 7069 _Software.ID 4 _Software.Name ATHNOS-CANDID _Software.Version 1.0 _Software.Details 'Herrmann, T. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 7069 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 7069 _Software.ID 5 _Software.Name AMBER _Software.Version 8.0 _Software.Details 'Case, D.A. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7069 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 7069 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7069 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 800 . . . 7069 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 7069 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7069 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7069 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7069 1 4 (H)CCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7069 1 5 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7069 1 6 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7069 1 7 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7069 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 7069 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 7069 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 7069 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 7069 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name (H)CCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 7069 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 7069 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 7069 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7069 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 dioxane 'methyl carbons' . . . . ppm 69.4 . direct 1.0 . . . . . . . . . 7069 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7069 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect . . . . . . . . . . 7069 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7069 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 7069 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 ASP H H 1 8.078 0.02 . . . . . . . . . . 7069 1 2 . 1 1 2 2 ASP HA H 1 4.606 0.02 . . . . . . . . . . 7069 1 3 . 1 1 2 2 ASP HB2 H 1 2.380 0.02 . . . . . . . . . . 7069 1 4 . 1 1 2 2 ASP HB3 H 1 2.247 0.02 . . . . . . . . . . 7069 1 5 . 1 1 2 2 ASP CA C 13 54.795 0.3 . . . . . . . . . . 7069 1 6 . 1 1 2 2 ASP CB C 13 41.640 0.3 . . . . . . . . . . 7069 1 7 . 1 1 2 2 ASP N N 15 120.447 0.3 . . . . . . . . . . 7069 1 8 . 1 1 3 3 SER H H 1 8.522 0.02 . . . . . . . . . . 7069 1 9 . 1 1 3 3 SER HA H 1 4.519 0.02 . . . . . . . . . . 7069 1 10 . 1 1 3 3 SER HB2 H 1 3.402 0.02 . . . . . . . . . . 7069 1 11 . 1 1 3 3 SER HB3 H 1 2.685 0.02 . . . . . . . . . . 7069 1 12 . 1 1 3 3 SER CA C 13 57.934 0.3 . . . . . . . . . . 7069 1 13 . 1 1 3 3 SER CB C 13 65.188 0.3 . . . . . . . . . . 7069 1 14 . 1 1 3 3 SER N N 15 118.438 0.3 . . . . . . . . . . 7069 1 15 . 1 1 4 4 THR H H 1 8.303 0.02 . . . . . . . . . . 7069 1 16 . 1 1 4 4 THR HA H 1 5.493 0.02 . . . . . . . . . . 7069 1 17 . 1 1 4 4 THR HB H 1 3.755 0.02 . . . . . . . . . . 7069 1 18 . 1 1 4 4 THR HG21 H 1 0.966 0.02 . . . . . . . . . . 7069 1 19 . 1 1 4 4 THR HG22 H 1 0.966 0.02 . . . . . . . . . . 7069 1 20 . 1 1 4 4 THR HG23 H 1 0.966 0.02 . . . . . . . . . . 7069 1 21 . 1 1 4 4 THR CA C 13 61.409 0.3 . . . . . . . . . . 7069 1 22 . 1 1 4 4 THR CB C 13 70.925 0.3 . . . . . . . . . . 7069 1 23 . 1 1 4 4 THR CG2 C 13 21.253 0.3 . . . . . . . . . . 7069 1 24 . 1 1 4 4 THR N N 15 115.783 0.3 . . . . . . . . . . 7069 1 25 . 1 1 5 5 ALA H H 1 9.576 0.02 . . . . . . . . . . 7069 1 26 . 1 1 5 5 ALA HA H 1 4.739 0.02 . . . . . . . . . . 7069 1 27 . 1 1 5 5 ALA HB1 H 1 1.082 0.02 . . . . . . . . . . 7069 1 28 . 1 1 5 5 ALA HB2 H 1 1.082 0.02 . . . . . . . . . . 7069 1 29 . 1 1 5 5 ALA HB3 H 1 1.082 0.02 . . . . . . . . . . 7069 1 30 . 1 1 5 5 ALA CA C 13 50.865 0.3 . . . . . . . . . . 7069 1 31 . 1 1 5 5 ALA CB C 13 22.748 0.3 . . . . . . . . . . 7069 1 32 . 1 1 5 5 ALA N N 15 130.317 0.3 . . . . . . . . . . 7069 1 33 . 1 1 6 6 THR H H 1 8.186 0.02 . . . . . . . . . . 7069 1 34 . 1 1 6 6 THR HA H 1 5.092 0.02 . . . . . . . . . . 7069 1 35 . 1 1 6 6 THR HB H 1 3.832 0.02 . . . . . . . . . . 7069 1 36 . 1 1 6 6 THR HG21 H 1 0.965 0.02 . . . . . . . . . . 7069 1 37 . 1 1 6 6 THR HG22 H 1 0.965 0.02 . . . . . . . . . . 7069 1 38 . 1 1 6 6 THR HG23 H 1 0.965 0.02 . . . . . . . . . . 7069 1 39 . 1 1 6 6 THR CA C 13 60.790 0.3 . . . . . . . . . . 7069 1 40 . 1 1 6 6 THR CB C 13 70.283 0.3 . . . . . . . . . . 7069 1 41 . 1 1 6 6 THR CG2 C 13 21.336 0.3 . . . . . . . . . . 7069 1 42 . 1 1 6 6 THR N N 15 114.023 0.3 . . . . . . . . . . 7069 1 43 . 1 1 7 7 PHE H H 1 8.917 0.02 . . . . . . . . . . 7069 1 44 . 1 1 7 7 PHE HA H 1 5.354 0.02 . . . . . . . . . . 7069 1 45 . 1 1 7 7 PHE HB2 H 1 2.390 0.02 . . . . . . . . . . 7069 1 46 . 1 1 7 7 PHE HB3 H 1 2.885 0.02 . . . . . . . . . . 7069 1 47 . 1 1 7 7 PHE HD1 H 1 6.797 0.02 . . . . . . . . . . 7069 1 48 . 1 1 7 7 PHE HD2 H 1 6.797 0.02 . . . . . . . . . . 7069 1 49 . 1 1 7 7 PHE HE1 H 1 6.840 0.02 . . . . . . . . . . 7069 1 50 . 1 1 7 7 PHE HE2 H 1 6.840 0.02 . . . . . . . . . . 7069 1 51 . 1 1 7 7 PHE CA C 13 55.789 0.3 . . . . . . . . . . 7069 1 52 . 1 1 7 7 PHE CB C 13 42.611 0.3 . . . . . . . . . . 7069 1 53 . 1 1 7 7 PHE N N 15 121.291 0.3 . . . . . . . . . . 7069 1 54 . 1 1 8 8 ILE H H 1 8.916 0.02 . . . . . . . . . . 7069 1 55 . 1 1 8 8 ILE HA H 1 4.886 0.02 . . . . . . . . . . 7069 1 56 . 1 1 8 8 ILE HB H 1 1.742 0.02 . . . . . . . . . . 7069 1 57 . 1 1 8 8 ILE HG12 H 1 1.371 0.02 . . . . . . . . . . 7069 1 58 . 1 1 8 8 ILE HG13 H 1 1.159 0.02 . . . . . . . . . . 7069 1 59 . 1 1 8 8 ILE HG21 H 1 0.847 0.02 . . . . . . . . . . 7069 1 60 . 1 1 8 8 ILE HG22 H 1 0.847 0.02 . . . . . . . . . . 7069 1 61 . 1 1 8 8 ILE HG23 H 1 0.847 0.02 . . . . . . . . . . 7069 1 62 . 1 1 8 8 ILE HD11 H 1 0.696 0.02 . . . . . . . . . . 7069 1 63 . 1 1 8 8 ILE HD12 H 1 0.696 0.02 . . . . . . . . . . 7069 1 64 . 1 1 8 8 ILE HD13 H 1 0.696 0.02 . . . . . . . . . . 7069 1 65 . 1 1 8 8 ILE CA C 13 59.040 0.3 . . . . . . . . . . 7069 1 66 . 1 1 8 8 ILE CB C 13 38.967 0.3 . . . . . . . . . . 7069 1 67 . 1 1 8 8 ILE CG1 C 13 27.302 0.3 . . . . . . . . . . 7069 1 68 . 1 1 8 8 ILE CG2 C 13 17.064 0.3 . . . . . . . . . . 7069 1 69 . 1 1 8 8 ILE CD1 C 13 11.618 0.3 . . . . . . . . . . 7069 1 70 . 1 1 8 8 ILE N N 15 122.696 0.3 . . . . . . . . . . 7069 1 71 . 1 1 9 9 ILE H H 1 8.662 0.02 . . . . . . . . . . 7069 1 72 . 1 1 9 9 ILE HA H 1 4.300 0.02 . . . . . . . . . . 7069 1 73 . 1 1 9 9 ILE HB H 1 1.409 0.02 . . . . . . . . . . 7069 1 74 . 1 1 9 9 ILE HG12 H 1 1.317 0.02 . . . . . . . . . . 7069 1 75 . 1 1 9 9 ILE HG13 H 1 0.673 0.02 . . . . . . . . . . 7069 1 76 . 1 1 9 9 ILE HG21 H 1 0.189 0.02 . . . . . . . . . . 7069 1 77 . 1 1 9 9 ILE HG22 H 1 0.189 0.02 . . . . . . . . . . 7069 1 78 . 1 1 9 9 ILE HG23 H 1 0.189 0.02 . . . . . . . . . . 7069 1 79 . 1 1 9 9 ILE HD11 H 1 0.589 0.02 . . . . . . . . . . 7069 1 80 . 1 1 9 9 ILE HD12 H 1 0.589 0.02 . . . . . . . . . . 7069 1 81 . 1 1 9 9 ILE HD13 H 1 0.589 0.02 . . . . . . . . . . 7069 1 82 . 1 1 9 9 ILE CA C 13 60.333 0.3 . . . . . . . . . . 7069 1 83 . 1 1 9 9 ILE CB C 13 39.405 0.3 . . . . . . . . . . 7069 1 84 . 1 1 9 9 ILE CG1 C 13 27.409 0.3 . . . . . . . . . . 7069 1 85 . 1 1 9 9 ILE CG2 C 13 18.221 0.3 . . . . . . . . . . 7069 1 86 . 1 1 9 9 ILE CD1 C 13 15.653 0.3 . . . . . . . . . . 7069 1 87 . 1 1 9 9 ILE N N 15 127.077 0.3 . . . . . . . . . . 7069 1 88 . 1 1 10 10 ASP H H 1 8.824 0.02 . . . . . . . . . . 7069 1 89 . 1 1 10 10 ASP HA H 1 4.855 0.02 . . . . . . . . . . 7069 1 90 . 1 1 10 10 ASP HB2 H 1 2.751 0.02 . . . . . . . . . . 7069 1 91 . 1 1 10 10 ASP HB3 H 1 2.620 0.02 . . . . . . . . . . 7069 1 92 . 1 1 10 10 ASP CA C 13 54.560 0.3 . . . . . . . . . . 7069 1 93 . 1 1 10 10 ASP CB C 13 42.701 0.3 . . . . . . . . . . 7069 1 94 . 1 1 10 10 ASP N N 15 127.321 0.3 . . . . . . . . . . 7069 1 95 . 1 1 11 11 GLY H H 1 8.379 0.02 . . . . . . . . . . 7069 1 96 . 1 1 11 11 GLY HA2 H 1 5.026 0.02 . . . . . . . . . . 7069 1 97 . 1 1 11 11 GLY HA3 H 1 3.565 0.02 . . . . . . . . . . 7069 1 98 . 1 1 11 11 GLY CA C 13 44.769 0.3 . . . . . . . . . . 7069 1 99 . 1 1 11 11 GLY N N 15 111.456 0.3 . . . . . . . . . . 7069 1 100 . 1 1 12 12 MET H H 1 7.996 0.02 . . . . . . . . . . 7069 1 101 . 1 1 12 12 MET HA H 1 5.005 0.02 . . . . . . . . . . 7069 1 102 . 1 1 12 12 MET HB2 H 1 1.655 0.02 . . . . . . . . . . 7069 1 103 . 1 1 12 12 MET HB3 H 1 2.054 0.02 . . . . . . . . . . 7069 1 104 . 1 1 12 12 MET HG2 H 1 2.038 0.02 . . . . . . . . . . 7069 1 105 . 1 1 12 12 MET HG3 H 1 1.678 0.02 . . . . . . . . . . 7069 1 106 . 1 1 12 12 MET CA C 13 57.195 0.3 . . . . . . . . . . 7069 1 107 . 1 1 12 12 MET CB C 13 34.192 0.3 . . . . . . . . . . 7069 1 108 . 1 1 12 12 MET CG C 13 31.373 0.3 . . . . . . . . . . 7069 1 109 . 1 1 12 12 MET N N 15 119.674 0.3 . . . . . . . . . . 7069 1 110 . 1 1 13 13 HIS H H 1 10.317 0.02 . . . . . . . . . . 7069 1 111 . 1 1 13 13 HIS HA H 1 4.944 0.02 . . . . . . . . . . 7069 1 112 . 1 1 13 13 HIS HB2 H 1 2.893 0.02 . . . . . . . . . . 7069 1 113 . 1 1 13 13 HIS HB3 H 1 3.208 0.02 . . . . . . . . . . 7069 1 114 . 1 1 13 13 HIS HD1 H 1 7.824 0.02 . . . . . . . . . . 7069 1 115 . 1 1 13 13 HIS HD2 H 1 7.228 0.02 . . . . . . . . . . 7069 1 116 . 1 1 13 13 HIS CA C 13 56.566 0.3 . . . . . . . . . . 7069 1 117 . 1 1 13 13 HIS CB C 13 32.557 0.3 . . . . . . . . . . 7069 1 118 . 1 1 13 13 HIS N N 15 123.123 0.3 . . . . . . . . . . 7069 1 119 . 1 1 14 14 CYS H H 1 8.202 0.02 . . . . . . . . . . 7069 1 120 . 1 1 14 14 CYS HA H 1 5.001 0.02 . . . . . . . . . . 7069 1 121 . 1 1 14 14 CYS HB2 H 1 3.193 0.02 . . . . . . . . . . 7069 1 122 . 1 1 14 14 CYS HB3 H 1 3.016 0.02 . . . . . . . . . . 7069 1 123 . 1 1 14 14 CYS CA C 13 56.788 0.3 . . . . . . . . . . 7069 1 124 . 1 1 14 14 CYS CB C 13 31.356 0.3 . . . . . . . . . . 7069 1 125 . 1 1 14 14 CYS N N 15 120.052 0.3 . . . . . . . . . . 7069 1 126 . 1 1 15 15 LYS HA H 1 3.921 0.02 . . . . . . . . . . 7069 1 127 . 1 1 15 15 LYS HB2 H 1 1.812 0.02 . . . . . . . . . . 7069 1 128 . 1 1 15 15 LYS HB3 H 1 1.812 0.02 . . . . . . . . . . 7069 1 129 . 1 1 15 15 LYS HG2 H 1 1.620 0.02 . . . . . . . . . . 7069 1 130 . 1 1 15 15 LYS HG3 H 1 1.620 0.02 . . . . . . . . . . 7069 1 131 . 1 1 15 15 LYS HD2 H 1 1.493 0.02 . . . . . . . . . . 7069 1 132 . 1 1 15 15 LYS HD3 H 1 1.412 0.02 . . . . . . . . . . 7069 1 133 . 1 1 15 15 LYS HE2 H 1 2.919 0.02 . . . . . . . . . . 7069 1 134 . 1 1 15 15 LYS HE3 H 1 2.919 0.02 . . . . . . . . . . 7069 1 135 . 1 1 15 15 LYS CA C 13 60.040 0.3 . . . . . . . . . . 7069 1 136 . 1 1 15 15 LYS CB C 13 32.056 0.3 . . . . . . . . . . 7069 1 137 . 1 1 15 15 LYS CG C 13 29.068 0.3 . . . . . . . . . . 7069 1 138 . 1 1 15 15 LYS CD C 13 25.780 0.3 . . . . . . . . . . 7069 1 139 . 1 1 15 15 LYS CE C 13 42.027 0.3 . . . . . . . . . . 7069 1 140 . 1 1 16 16 SER CA C 13 61.550 0.3 . . . . . . . . . . 7069 1 141 . 1 1 16 16 SER CB C 13 62.457 0.3 . . . . . . . . . . 7069 1 142 . 1 1 17 17 CYS H H 1 7.470 0.02 . . . . . . . . . . 7069 1 143 . 1 1 17 17 CYS HA H 1 3.768 0.02 . . . . . . . . . . 7069 1 144 . 1 1 17 17 CYS HB2 H 1 2.673 0.02 . . . . . . . . . . 7069 1 145 . 1 1 17 17 CYS HB3 H 1 3.155 0.02 . . . . . . . . . . 7069 1 146 . 1 1 17 17 CYS CA C 13 65.212 0.3 . . . . . . . . . . 7069 1 147 . 1 1 17 17 CYS CB C 13 29.806 0.3 . . . . . . . . . . 7069 1 148 . 1 1 17 17 CYS N N 15 124.545 0.3 . . . . . . . . . . 7069 1 149 . 1 1 18 18 VAL H H 1 6.510 0.02 . . . . . . . . . . 7069 1 150 . 1 1 18 18 VAL HA H 1 3.121 0.02 . . . . . . . . . . 7069 1 151 . 1 1 18 18 VAL HB H 1 2.250 0.02 . . . . . . . . . . 7069 1 152 . 1 1 18 18 VAL HG11 H 1 0.802 0.02 . . . . . . . . . . 7069 1 153 . 1 1 18 18 VAL HG12 H 1 0.802 0.02 . . . . . . . . . . 7069 1 154 . 1 1 18 18 VAL HG13 H 1 0.802 0.02 . . . . . . . . . . 7069 1 155 . 1 1 18 18 VAL HG21 H 1 0.908 0.02 . . . . . . . . . . 7069 1 156 . 1 1 18 18 VAL HG22 H 1 0.908 0.02 . . . . . . . . . . 7069 1 157 . 1 1 18 18 VAL HG23 H 1 0.908 0.02 . . . . . . . . . . 7069 1 158 . 1 1 18 18 VAL CA C 13 66.285 0.3 . . . . . . . . . . 7069 1 159 . 1 1 18 18 VAL CB C 13 31.754 0.3 . . . . . . . . . . 7069 1 160 . 1 1 18 18 VAL CG1 C 13 20.572 0.3 . . . . . . . . . . 7069 1 161 . 1 1 18 18 VAL CG2 C 13 22.964 0.3 . . . . . . . . . . 7069 1 162 . 1 1 18 18 VAL N N 15 116.095 0.3 . . . . . . . . . . 7069 1 163 . 1 1 19 19 SER H H 1 7.640 0.02 . . . . . . . . . . 7069 1 164 . 1 1 19 19 SER HA H 1 4.208 0.02 . . . . . . . . . . 7069 1 165 . 1 1 19 19 SER HB2 H 1 3.836 0.02 . . . . . . . . . . 7069 1 166 . 1 1 19 19 SER HB3 H 1 3.836 0.02 . . . . . . . . . . 7069 1 167 . 1 1 19 19 SER CA C 13 61.464 0.3 . . . . . . . . . . 7069 1 168 . 1 1 19 19 SER CB C 13 62.533 0.3 . . . . . . . . . . 7069 1 169 . 1 1 19 19 SER N N 15 111.708 0.3 . . . . . . . . . . 7069 1 170 . 1 1 20 20 ASN H H 1 8.801 0.02 . . . . . . . . . . 7069 1 171 . 1 1 20 20 ASN HA H 1 4.468 0.02 . . . . . . . . . . 7069 1 172 . 1 1 20 20 ASN HB2 H 1 2.925 0.02 . . . . . . . . . . 7069 1 173 . 1 1 20 20 ASN HB3 H 1 2.640 0.02 . . . . . . . . . . 7069 1 174 . 1 1 20 20 ASN HD21 H 1 6.893 0.02 . . . . . . . . . . 7069 1 175 . 1 1 20 20 ASN HD22 H 1 7.491 0.02 . . . . . . . . . . 7069 1 176 . 1 1 20 20 ASN CA C 13 55.748 0.3 . . . . . . . . . . 7069 1 177 . 1 1 20 20 ASN CB C 13 37.408 0.3 . . . . . . . . . . 7069 1 178 . 1 1 20 20 ASN N N 15 121.563 0.3 . . . . . . . . . . 7069 1 179 . 1 1 20 20 ASN ND2 N 15 111.500 0.3 . . . . . . . . . . 7069 1 180 . 1 1 21 21 ILE H H 1 8.422 0.02 . . . . . . . . . . 7069 1 181 . 1 1 21 21 ILE HA H 1 3.600 0.02 . . . . . . . . . . 7069 1 182 . 1 1 21 21 ILE HB H 1 1.681 0.02 . . . . . . . . . . 7069 1 183 . 1 1 21 21 ILE HG12 H 1 2.024 0.02 . . . . . . . . . . 7069 1 184 . 1 1 21 21 ILE HG13 H 1 0.586 0.02 . . . . . . . . . . 7069 1 185 . 1 1 21 21 ILE HG21 H 1 0.566 0.02 . . . . . . . . . . 7069 1 186 . 1 1 21 21 ILE HG22 H 1 0.566 0.02 . . . . . . . . . . 7069 1 187 . 1 1 21 21 ILE HG23 H 1 0.566 0.02 . . . . . . . . . . 7069 1 188 . 1 1 21 21 ILE HD11 H 1 0.289 0.02 . . . . . . . . . . 7069 1 189 . 1 1 21 21 ILE HD12 H 1 0.289 0.02 . . . . . . . . . . 7069 1 190 . 1 1 21 21 ILE HD13 H 1 0.289 0.02 . . . . . . . . . . 7069 1 191 . 1 1 21 21 ILE CA C 13 66.624 0.3 . . . . . . . . . . 7069 1 192 . 1 1 21 21 ILE CB C 13 38.500 0.3 . . . . . . . . . . 7069 1 193 . 1 1 21 21 ILE CG1 C 13 30.214 0.3 . . . . . . . . . . 7069 1 194 . 1 1 21 21 ILE CG2 C 13 17.542 0.3 . . . . . . . . . . 7069 1 195 . 1 1 21 21 ILE CD1 C 13 14.092 0.3 . . . . . . . . . . 7069 1 196 . 1 1 21 21 ILE N N 15 122.518 0.3 . . . . . . . . . . 7069 1 197 . 1 1 22 22 GLU H H 1 8.572 0.02 . . . . . . . . . . 7069 1 198 . 1 1 22 22 GLU HA H 1 3.723 0.02 . . . . . . . . . . 7069 1 199 . 1 1 22 22 GLU HB2 H 1 2.063 0.02 . . . . . . . . . . 7069 1 200 . 1 1 22 22 GLU HB3 H 1 1.909 0.02 . . . . . . . . . . 7069 1 201 . 1 1 22 22 GLU HG2 H 1 1.877 0.02 . . . . . . . . . . 7069 1 202 . 1 1 22 22 GLU HG3 H 1 2.520 0.02 . . . . . . . . . . 7069 1 203 . 1 1 22 22 GLU CA C 13 60.728 0.3 . . . . . . . . . . 7069 1 204 . 1 1 22 22 GLU CB C 13 29.535 0.3 . . . . . . . . . . 7069 1 205 . 1 1 22 22 GLU CG C 13 37.936 0.3 . . . . . . . . . . 7069 1 206 . 1 1 22 22 GLU N N 15 117.374 0.3 . . . . . . . . . . 7069 1 207 . 1 1 23 23 SER H H 1 8.680 0.02 . . . . . . . . . . 7069 1 208 . 1 1 23 23 SER HA H 1 3.918 0.02 . . . . . . . . . . 7069 1 209 . 1 1 23 23 SER HB2 H 1 4.012 0.02 . . . . . . . . . . 7069 1 210 . 1 1 23 23 SER HB3 H 1 4.012 0.02 . . . . . . . . . . 7069 1 211 . 1 1 23 23 SER CA C 13 61.999 0.3 . . . . . . . . . . 7069 1 212 . 1 1 23 23 SER CB C 13 62.707 0.3 . . . . . . . . . . 7069 1 213 . 1 1 23 23 SER N N 15 114.915 0.3 . . . . . . . . . . 7069 1 214 . 1 1 24 24 THR H H 1 7.628 0.02 . . . . . . . . . . 7069 1 215 . 1 1 24 24 THR HA H 1 3.825 0.02 . . . . . . . . . . 7069 1 216 . 1 1 24 24 THR HB H 1 3.988 0.02 . . . . . . . . . . 7069 1 217 . 1 1 24 24 THR HG21 H 1 1.050 0.02 . . . . . . . . . . 7069 1 218 . 1 1 24 24 THR HG22 H 1 1.050 0.02 . . . . . . . . . . 7069 1 219 . 1 1 24 24 THR HG23 H 1 1.050 0.02 . . . . . . . . . . 7069 1 220 . 1 1 24 24 THR CA C 13 66.769 0.3 . . . . . . . . . . 7069 1 221 . 1 1 24 24 THR CB C 13 68.623 0.3 . . . . . . . . . . 7069 1 222 . 1 1 24 24 THR CG2 C 13 20.901 0.3 . . . . . . . . . . 7069 1 223 . 1 1 24 24 THR N N 15 118.115 0.3 . . . . . . . . . . 7069 1 224 . 1 1 25 25 LEU H H 1 7.874 0.02 . . . . . . . . . . 7069 1 225 . 1 1 25 25 LEU HA H 1 3.928 0.02 . . . . . . . . . . 7069 1 226 . 1 1 25 25 LEU HB2 H 1 1.811 0.02 . . . . . . . . . . 7069 1 227 . 1 1 25 25 LEU HB3 H 1 1.310 0.02 . . . . . . . . . . 7069 1 228 . 1 1 25 25 LEU HG H 1 1.494 0.02 . . . . . . . . . . 7069 1 229 . 1 1 25 25 LEU HD11 H 1 0.607 0.02 . . . . . . . . . . 7069 1 230 . 1 1 25 25 LEU HD12 H 1 0.607 0.02 . . . . . . . . . . 7069 1 231 . 1 1 25 25 LEU HD13 H 1 0.607 0.02 . . . . . . . . . . 7069 1 232 . 1 1 25 25 LEU HD21 H 1 0.541 0.02 . . . . . . . . . . 7069 1 233 . 1 1 25 25 LEU HD22 H 1 0.541 0.02 . . . . . . . . . . 7069 1 234 . 1 1 25 25 LEU HD23 H 1 0.541 0.02 . . . . . . . . . . 7069 1 235 . 1 1 25 25 LEU CA C 13 57.339 0.3 . . . . . . . . . . 7069 1 236 . 1 1 25 25 LEU CB C 13 41.061 0.3 . . . . . . . . . . 7069 1 237 . 1 1 25 25 LEU CG C 13 30.003 0.3 . . . . . . . . . . 7069 1 238 . 1 1 25 25 LEU CD1 C 13 24.001 0.3 . . . . . . . . . . 7069 1 239 . 1 1 25 25 LEU CD2 C 13 23.344 0.3 . . . . . . . . . . 7069 1 240 . 1 1 25 25 LEU N N 15 121.835 0.3 . . . . . . . . . . 7069 1 241 . 1 1 26 26 SER H H 1 8.034 0.02 . . . . . . . . . . 7069 1 242 . 1 1 26 26 SER HA H 1 3.891 0.02 . . . . . . . . . . 7069 1 243 . 1 1 26 26 SER HB2 H 1 3.903 0.02 . . . . . . . . . . 7069 1 244 . 1 1 26 26 SER HB3 H 1 3.730 0.02 . . . . . . . . . . 7069 1 245 . 1 1 26 26 SER CA C 13 61.473 0.3 . . . . . . . . . . 7069 1 246 . 1 1 26 26 SER CB C 13 62.880 0.3 . . . . . . . . . . 7069 1 247 . 1 1 26 26 SER N N 15 111.385 0.3 . . . . . . . . . . 7069 1 248 . 1 1 27 27 ALA H H 1 6.699 0.02 . . . . . . . . . . 7069 1 249 . 1 1 27 27 ALA HA H 1 4.105 0.02 . . . . . . . . . . 7069 1 250 . 1 1 27 27 ALA HB1 H 1 1.350 0.02 . . . . . . . . . . 7069 1 251 . 1 1 27 27 ALA HB2 H 1 1.350 0.02 . . . . . . . . . . 7069 1 252 . 1 1 27 27 ALA HB3 H 1 1.350 0.02 . . . . . . . . . . 7069 1 253 . 1 1 27 27 ALA CA C 13 52.524 0.3 . . . . . . . . . . 7069 1 254 . 1 1 27 27 ALA CB C 13 18.778 0.3 . . . . . . . . . . 7069 1 255 . 1 1 27 27 ALA N N 15 120.066 0.3 . . . . . . . . . . 7069 1 256 . 1 1 28 28 LEU H H 1 7.191 0.02 . . . . . . . . . . 7069 1 257 . 1 1 28 28 LEU HA H 1 4.021 0.02 . . . . . . . . . . 7069 1 258 . 1 1 28 28 LEU HB2 H 1 1.666 0.02 . . . . . . . . . . 7069 1 259 . 1 1 28 28 LEU HB3 H 1 1.666 0.02 . . . . . . . . . . 7069 1 260 . 1 1 28 28 LEU HG H 1 1.715 0.02 . . . . . . . . . . 7069 1 261 . 1 1 28 28 LEU HD11 H 1 0.684 0.02 . . . . . . . . . . 7069 1 262 . 1 1 28 28 LEU HD12 H 1 0.684 0.02 . . . . . . . . . . 7069 1 263 . 1 1 28 28 LEU HD13 H 1 0.684 0.02 . . . . . . . . . . 7069 1 264 . 1 1 28 28 LEU HD21 H 1 0.818 0.02 . . . . . . . . . . 7069 1 265 . 1 1 28 28 LEU HD22 H 1 0.818 0.02 . . . . . . . . . . 7069 1 266 . 1 1 28 28 LEU HD23 H 1 0.818 0.02 . . . . . . . . . . 7069 1 267 . 1 1 28 28 LEU CA C 13 54.298 0.3 . . . . . . . . . . 7069 1 268 . 1 1 28 28 LEU CB C 13 41.326 0.3 . . . . . . . . . . 7069 1 269 . 1 1 28 28 LEU CG C 13 26.214 0.3 . . . . . . . . . . 7069 1 270 . 1 1 28 28 LEU CD1 C 13 22.103 0.3 . . . . . . . . . . 7069 1 271 . 1 1 28 28 LEU CD2 C 13 25.176 0.3 . . . . . . . . . . 7069 1 272 . 1 1 28 28 LEU N N 15 119.723 0.3 . . . . . . . . . . 7069 1 273 . 1 1 30 30 TYR HB2 H 1 3.469 0.02 . . . . . . . . . . 7069 1 274 . 1 1 30 30 TYR HB3 H 1 3.042 0.02 . . . . . . . . . . 7069 1 275 . 1 1 30 30 TYR HD1 H 1 6.959 0.02 . . . . . . . . . . 7069 1 276 . 1 1 30 30 TYR HD2 H 1 6.959 0.02 . . . . . . . . . . 7069 1 277 . 1 1 30 30 TYR HE1 H 1 6.698 0.02 . . . . . . . . . . 7069 1 278 . 1 1 30 30 TYR HE2 H 1 6.698 0.02 . . . . . . . . . . 7069 1 279 . 1 1 31 31 VAL H H 1 7.133 0.02 . . . . . . . . . . 7069 1 280 . 1 1 31 31 VAL HA H 1 4.260 0.02 . . . . . . . . . . 7069 1 281 . 1 1 31 31 VAL HB H 1 2.173 0.02 . . . . . . . . . . 7069 1 282 . 1 1 31 31 VAL HG11 H 1 0.756 0.02 . . . . . . . . . . 7069 1 283 . 1 1 31 31 VAL HG12 H 1 0.756 0.02 . . . . . . . . . . 7069 1 284 . 1 1 31 31 VAL HG13 H 1 0.756 0.02 . . . . . . . . . . 7069 1 285 . 1 1 31 31 VAL HG21 H 1 0.622 0.02 . . . . . . . . . . 7069 1 286 . 1 1 31 31 VAL HG22 H 1 0.622 0.02 . . . . . . . . . . 7069 1 287 . 1 1 31 31 VAL HG23 H 1 0.622 0.02 . . . . . . . . . . 7069 1 288 . 1 1 31 31 VAL CA C 13 62.675 0.3 . . . . . . . . . . 7069 1 289 . 1 1 31 31 VAL CB C 13 32.757 0.3 . . . . . . . . . . 7069 1 290 . 1 1 31 31 VAL CG1 C 13 23.177 0.3 . . . . . . . . . . 7069 1 291 . 1 1 31 31 VAL CG2 C 13 21.227 0.3 . . . . . . . . . . 7069 1 292 . 1 1 31 31 VAL N N 15 122.401 0.3 . . . . . . . . . . 7069 1 293 . 1 1 32 32 SER H H 1 9.098 0.02 . . . . . . . . . . 7069 1 294 . 1 1 32 32 SER HA H 1 4.495 0.02 . . . . . . . . . . 7069 1 295 . 1 1 32 32 SER HB2 H 1 3.598 0.02 . . . . . . . . . . 7069 1 296 . 1 1 32 32 SER HB3 H 1 3.671 0.02 . . . . . . . . . . 7069 1 297 . 1 1 32 32 SER CA C 13 58.789 0.3 . . . . . . . . . . 7069 1 298 . 1 1 32 32 SER CB C 13 63.786 0.3 . . . . . . . . . . 7069 1 299 . 1 1 32 32 SER N N 15 123.130 0.3 . . . . . . . . . . 7069 1 300 . 1 1 33 33 SER H H 1 7.721 0.02 . . . . . . . . . . 7069 1 301 . 1 1 33 33 SER HA H 1 4.549 0.02 . . . . . . . . . . 7069 1 302 . 1 1 33 33 SER HB2 H 1 3.724 0.02 . . . . . . . . . . 7069 1 303 . 1 1 33 33 SER HB3 H 1 3.619 0.02 . . . . . . . . . . 7069 1 304 . 1 1 33 33 SER CA C 13 57.998 0.3 . . . . . . . . . . 7069 1 305 . 1 1 33 33 SER CB C 13 64.241 0.3 . . . . . . . . . . 7069 1 306 . 1 1 33 33 SER N N 15 113.943 0.3 . . . . . . . . . . 7069 1 307 . 1 1 34 34 ILE H H 1 8.309 0.02 . . . . . . . . . . 7069 1 308 . 1 1 34 34 ILE HA H 1 5.239 0.02 . . . . . . . . . . 7069 1 309 . 1 1 34 34 ILE HB H 1 1.687 0.02 . . . . . . . . . . 7069 1 310 . 1 1 34 34 ILE HG12 H 1 1.355 0.02 . . . . . . . . . . 7069 1 311 . 1 1 34 34 ILE HG13 H 1 0.819 0.02 . . . . . . . . . . 7069 1 312 . 1 1 34 34 ILE HG21 H 1 0.885 0.02 . . . . . . . . . . 7069 1 313 . 1 1 34 34 ILE HG22 H 1 0.885 0.02 . . . . . . . . . . 7069 1 314 . 1 1 34 34 ILE HG23 H 1 0.885 0.02 . . . . . . . . . . 7069 1 315 . 1 1 34 34 ILE HD11 H 1 0.580 0.02 . . . . . . . . . . 7069 1 316 . 1 1 34 34 ILE HD12 H 1 0.580 0.02 . . . . . . . . . . 7069 1 317 . 1 1 34 34 ILE HD13 H 1 0.580 0.02 . . . . . . . . . . 7069 1 318 . 1 1 34 34 ILE CA C 13 59.164 0.3 . . . . . . . . . . 7069 1 319 . 1 1 34 34 ILE CB C 13 40.517 0.3 . . . . . . . . . . 7069 1 320 . 1 1 34 34 ILE CG1 C 13 28.972 0.3 . . . . . . . . . . 7069 1 321 . 1 1 34 34 ILE CG2 C 13 15.629 0.3 . . . . . . . . . . 7069 1 322 . 1 1 34 34 ILE CD1 C 13 15.952 0.3 . . . . . . . . . . 7069 1 323 . 1 1 34 34 ILE N N 15 120.141 0.3 . . . . . . . . . . 7069 1 324 . 1 1 35 35 VAL H H 1 8.193 0.02 . . . . . . . . . . 7069 1 325 . 1 1 35 35 VAL HA H 1 4.362 0.02 . . . . . . . . . . 7069 1 326 . 1 1 35 35 VAL HB H 1 1.804 0.02 . . . . . . . . . . 7069 1 327 . 1 1 35 35 VAL HG11 H 1 0.813 0.02 . . . . . . . . . . 7069 1 328 . 1 1 35 35 VAL HG12 H 1 0.813 0.02 . . . . . . . . . . 7069 1 329 . 1 1 35 35 VAL HG13 H 1 0.813 0.02 . . . . . . . . . . 7069 1 330 . 1 1 35 35 VAL HG21 H 1 0.770 0.02 . . . . . . . . . . 7069 1 331 . 1 1 35 35 VAL HG22 H 1 0.770 0.02 . . . . . . . . . . 7069 1 332 . 1 1 35 35 VAL HG23 H 1 0.770 0.02 . . . . . . . . . . 7069 1 333 . 1 1 35 35 VAL CA C 13 61.059 0.3 . . . . . . . . . . 7069 1 334 . 1 1 35 35 VAL CB C 13 35.002 0.3 . . . . . . . . . . 7069 1 335 . 1 1 35 35 VAL CG1 C 13 20.900 0.3 . . . . . . . . . . 7069 1 336 . 1 1 35 35 VAL CG2 C 13 20.701 0.3 . . . . . . . . . . 7069 1 337 . 1 1 35 35 VAL N N 15 125.500 0.3 . . . . . . . . . . 7069 1 338 . 1 1 36 36 VAL H H 1 9.690 0.02 . . . . . . . . . . 7069 1 339 . 1 1 36 36 VAL HA H 1 4.749 0.02 . . . . . . . . . . 7069 1 340 . 1 1 36 36 VAL HB H 1 2.021 0.02 . . . . . . . . . . 7069 1 341 . 1 1 36 36 VAL HG11 H 1 0.808 0.02 . . . . . . . . . . 7069 1 342 . 1 1 36 36 VAL HG12 H 1 0.808 0.02 . . . . . . . . . . 7069 1 343 . 1 1 36 36 VAL HG13 H 1 0.808 0.02 . . . . . . . . . . 7069 1 344 . 1 1 36 36 VAL HG21 H 1 0.746 0.02 . . . . . . . . . . 7069 1 345 . 1 1 36 36 VAL HG22 H 1 0.746 0.02 . . . . . . . . . . 7069 1 346 . 1 1 36 36 VAL HG23 H 1 0.746 0.02 . . . . . . . . . . 7069 1 347 . 1 1 36 36 VAL CA C 13 60.887 0.3 . . . . . . . . . . 7069 1 348 . 1 1 36 36 VAL CB C 13 32.875 0.3 . . . . . . . . . . 7069 1 349 . 1 1 36 36 VAL CG1 C 13 23.329 0.3 . . . . . . . . . . 7069 1 350 . 1 1 36 36 VAL CG2 C 13 22.054 0.3 . . . . . . . . . . 7069 1 351 . 1 1 36 36 VAL N N 15 131.420 0.3 . . . . . . . . . . 7069 1 352 . 1 1 37 37 SER H H 1 8.745 0.02 . . . . . . . . . . 7069 1 353 . 1 1 37 37 SER HA H 1 4.747 0.02 . . . . . . . . . . 7069 1 354 . 1 1 37 37 SER HB2 H 1 3.818 0.02 . . . . . . . . . . 7069 1 355 . 1 1 37 37 SER HB3 H 1 3.689 0.02 . . . . . . . . . . 7069 1 356 . 1 1 37 37 SER CA C 13 55.176 0.3 . . . . . . . . . . 7069 1 357 . 1 1 37 37 SER CB C 13 63.739 0.3 . . . . . . . . . . 7069 1 358 . 1 1 37 37 SER N N 15 120.895 0.3 . . . . . . . . . . 7069 1 359 . 1 1 38 38 LEU H H 1 8.919 0.02 . . . . . . . . . . 7069 1 360 . 1 1 38 38 LEU HA H 1 4.740 0.02 . . . . . . . . . . 7069 1 361 . 1 1 38 38 LEU HB2 H 1 1.340 0.02 . . . . . . . . . . 7069 1 362 . 1 1 38 38 LEU HB3 H 1 1.594 0.02 . . . . . . . . . . 7069 1 363 . 1 1 38 38 LEU HG H 1 1.327 0.02 . . . . . . . . . . 7069 1 364 . 1 1 38 38 LEU HD11 H 1 0.586 0.02 . . . . . . . . . . 7069 1 365 . 1 1 38 38 LEU HD12 H 1 0.586 0.02 . . . . . . . . . . 7069 1 366 . 1 1 38 38 LEU HD13 H 1 0.586 0.02 . . . . . . . . . . 7069 1 367 . 1 1 38 38 LEU HD21 H 1 0.604 0.02 . . . . . . . . . . 7069 1 368 . 1 1 38 38 LEU HD22 H 1 0.604 0.02 . . . . . . . . . . 7069 1 369 . 1 1 38 38 LEU HD23 H 1 0.604 0.02 . . . . . . . . . . 7069 1 370 . 1 1 38 38 LEU CA C 13 57.476 0.3 . . . . . . . . . . 7069 1 371 . 1 1 38 38 LEU CB C 13 41.719 0.3 . . . . . . . . . . 7069 1 372 . 1 1 38 38 LEU CG C 13 26.789 0.3 . . . . . . . . . . 7069 1 373 . 1 1 38 38 LEU CD1 C 13 23.590 0.3 . . . . . . . . . . 7069 1 374 . 1 1 38 38 LEU CD2 C 13 24.732 0.3 . . . . . . . . . . 7069 1 375 . 1 1 38 38 LEU N N 15 130.135 0.3 . . . . . . . . . . 7069 1 376 . 1 1 39 39 GLU H H 1 8.803 0.02 . . . . . . . . . . 7069 1 377 . 1 1 39 39 GLU HA H 1 3.831 0.02 . . . . . . . . . . 7069 1 378 . 1 1 39 39 GLU HB2 H 1 1.835 0.02 . . . . . . . . . . 7069 1 379 . 1 1 39 39 GLU HB3 H 1 1.765 0.02 . . . . . . . . . . 7069 1 380 . 1 1 39 39 GLU HG2 H 1 2.248 0.02 . . . . . . . . . . 7069 1 381 . 1 1 39 39 GLU HG3 H 1 2.135 0.02 . . . . . . . . . . 7069 1 382 . 1 1 39 39 GLU CA C 13 59.597 0.3 . . . . . . . . . . 7069 1 383 . 1 1 39 39 GLU CB C 13 28.962 0.3 . . . . . . . . . . 7069 1 384 . 1 1 39 39 GLU CG C 13 36.452 0.3 . . . . . . . . . . 7069 1 385 . 1 1 39 39 GLU N N 15 117.908 0.3 . . . . . . . . . . 7069 1 386 . 1 1 40 40 ASN H H 1 7.568 0.02 . . . . . . . . . . 7069 1 387 . 1 1 40 40 ASN HA H 1 4.719 0.02 . . . . . . . . . . 7069 1 388 . 1 1 40 40 ASN HB2 H 1 2.537 0.02 . . . . . . . . . . 7069 1 389 . 1 1 40 40 ASN HB3 H 1 2.762 0.02 . . . . . . . . . . 7069 1 390 . 1 1 40 40 ASN HD21 H 1 7.353 0.02 . . . . . . . . . . 7069 1 391 . 1 1 40 40 ASN HD22 H 1 6.859 0.02 . . . . . . . . . . 7069 1 392 . 1 1 40 40 ASN CA C 13 52.555 0.3 . . . . . . . . . . 7069 1 393 . 1 1 40 40 ASN CB C 13 38.680 0.3 . . . . . . . . . . 7069 1 394 . 1 1 40 40 ASN N N 15 113.264 0.3 . . . . . . . . . . 7069 1 395 . 1 1 40 40 ASN ND2 N 15 112.690 0.3 . . . . . . . . . . 7069 1 396 . 1 1 41 41 ARG H H 1 7.620 0.02 . . . . . . . . . . 7069 1 397 . 1 1 41 41 ARG HA H 1 3.785 0.02 . . . . . . . . . . 7069 1 398 . 1 1 41 41 ARG HB2 H 1 2.133 0.02 . . . . . . . . . . 7069 1 399 . 1 1 41 41 ARG HB3 H 1 2.061 0.02 . . . . . . . . . . 7069 1 400 . 1 1 41 41 ARG HG2 H 1 1.561 0.02 . . . . . . . . . . 7069 1 401 . 1 1 41 41 ARG HG3 H 1 1.516 0.02 . . . . . . . . . . 7069 1 402 . 1 1 41 41 ARG HD2 H 1 3.273 0.02 . . . . . . . . . . 7069 1 403 . 1 1 41 41 ARG HD3 H 1 3.232 0.02 . . . . . . . . . . 7069 1 404 . 1 1 41 41 ARG CA C 13 57.093 0.3 . . . . . . . . . . 7069 1 405 . 1 1 41 41 ARG CB C 13 27.215 0.3 . . . . . . . . . . 7069 1 406 . 1 1 41 41 ARG CG C 13 27.851 0.3 . . . . . . . . . . 7069 1 407 . 1 1 41 41 ARG CD C 13 44.095 0.3 . . . . . . . . . . 7069 1 408 . 1 1 41 41 ARG N N 15 118.116 0.3 . . . . . . . . . . 7069 1 409 . 1 1 42 42 SER H H 1 7.909 0.02 . . . . . . . . . . 7069 1 410 . 1 1 42 42 SER HA H 1 5.663 0.02 . . . . . . . . . . 7069 1 411 . 1 1 42 42 SER HB2 H 1 3.502 0.02 . . . . . . . . . . 7069 1 412 . 1 1 42 42 SER HB3 H 1 3.748 0.02 . . . . . . . . . . 7069 1 413 . 1 1 42 42 SER CA C 13 56.223 0.3 . . . . . . . . . . 7069 1 414 . 1 1 42 42 SER CB C 13 68.154 0.3 . . . . . . . . . . 7069 1 415 . 1 1 42 42 SER N N 15 108.771 0.3 . . . . . . . . . . 7069 1 416 . 1 1 43 43 ALA H H 1 8.681 0.02 . . . . . . . . . . 7069 1 417 . 1 1 43 43 ALA HA H 1 5.302 0.02 . . . . . . . . . . 7069 1 418 . 1 1 43 43 ALA HB1 H 1 1.121 0.02 . . . . . . . . . . 7069 1 419 . 1 1 43 43 ALA HB2 H 1 1.121 0.02 . . . . . . . . . . 7069 1 420 . 1 1 43 43 ALA HB3 H 1 1.121 0.02 . . . . . . . . . . 7069 1 421 . 1 1 43 43 ALA CA C 13 50.517 0.3 . . . . . . . . . . 7069 1 422 . 1 1 43 43 ALA CB C 13 23.246 0.3 . . . . . . . . . . 7069 1 423 . 1 1 43 43 ALA N N 15 119.255 0.3 . . . . . . . . . . 7069 1 424 . 1 1 44 44 ILE H H 1 8.536 0.02 . . . . . . . . . . 7069 1 425 . 1 1 44 44 ILE HA H 1 4.792 0.02 . . . . . . . . . . 7069 1 426 . 1 1 44 44 ILE HB H 1 1.581 0.02 . . . . . . . . . . 7069 1 427 . 1 1 44 44 ILE HG12 H 1 1.543 0.02 . . . . . . . . . . 7069 1 428 . 1 1 44 44 ILE HG13 H 1 0.960 0.02 . . . . . . . . . . 7069 1 429 . 1 1 44 44 ILE HG21 H 1 0.696 0.02 . . . . . . . . . . 7069 1 430 . 1 1 44 44 ILE HG22 H 1 0.696 0.02 . . . . . . . . . . 7069 1 431 . 1 1 44 44 ILE HG23 H 1 0.696 0.02 . . . . . . . . . . 7069 1 432 . 1 1 44 44 ILE HD11 H 1 0.694 0.02 . . . . . . . . . . 7069 1 433 . 1 1 44 44 ILE HD12 H 1 0.694 0.02 . . . . . . . . . . 7069 1 434 . 1 1 44 44 ILE HD13 H 1 0.694 0.02 . . . . . . . . . . 7069 1 435 . 1 1 44 44 ILE CA C 13 61.063 0.3 . . . . . . . . . . 7069 1 436 . 1 1 44 44 ILE CB C 13 40.110 0.3 . . . . . . . . . . 7069 1 437 . 1 1 44 44 ILE CG1 C 13 27.391 0.3 . . . . . . . . . . 7069 1 438 . 1 1 44 44 ILE CG2 C 13 17.171 0.3 . . . . . . . . . . 7069 1 439 . 1 1 44 44 ILE CD1 C 13 13.875 0.3 . . . . . . . . . . 7069 1 440 . 1 1 44 44 ILE N N 15 122.495 0.3 . . . . . . . . . . 7069 1 441 . 1 1 45 45 VAL H H 1 9.402 0.02 . . . . . . . . . . 7069 1 442 . 1 1 45 45 VAL HA H 1 4.883 0.02 . . . . . . . . . . 7069 1 443 . 1 1 45 45 VAL HB H 1 2.089 0.02 . . . . . . . . . . 7069 1 444 . 1 1 45 45 VAL HG11 H 1 1.048 0.02 . . . . . . . . . . 7069 1 445 . 1 1 45 45 VAL HG12 H 1 1.048 0.02 . . . . . . . . . . 7069 1 446 . 1 1 45 45 VAL HG13 H 1 1.048 0.02 . . . . . . . . . . 7069 1 447 . 1 1 45 45 VAL HG21 H 1 0.799 0.02 . . . . . . . . . . 7069 1 448 . 1 1 45 45 VAL HG22 H 1 0.799 0.02 . . . . . . . . . . 7069 1 449 . 1 1 45 45 VAL HG23 H 1 0.799 0.02 . . . . . . . . . . 7069 1 450 . 1 1 45 45 VAL CA C 13 61.009 0.3 . . . . . . . . . . 7069 1 451 . 1 1 45 45 VAL CB C 13 35.655 0.3 . . . . . . . . . . 7069 1 452 . 1 1 45 45 VAL CG1 C 13 23.429 0.3 . . . . . . . . . . 7069 1 453 . 1 1 45 45 VAL CG2 C 13 21.602 0.3 . . . . . . . . . . 7069 1 454 . 1 1 45 45 VAL N N 15 129.073 0.3 . . . . . . . . . . 7069 1 455 . 1 1 46 46 VAL H H 1 8.870 0.02 . . . . . . . . . . 7069 1 456 . 1 1 46 46 VAL HA H 1 5.224 0.02 . . . . . . . . . . 7069 1 457 . 1 1 46 46 VAL HB H 1 1.929 0.02 . . . . . . . . . . 7069 1 458 . 1 1 46 46 VAL HG11 H 1 0.784 0.02 . . . . . . . . . . 7069 1 459 . 1 1 46 46 VAL HG12 H 1 0.784 0.02 . . . . . . . . . . 7069 1 460 . 1 1 46 46 VAL HG13 H 1 0.784 0.02 . . . . . . . . . . 7069 1 461 . 1 1 46 46 VAL HG21 H 1 0.823 0.02 . . . . . . . . . . 7069 1 462 . 1 1 46 46 VAL HG22 H 1 0.823 0.02 . . . . . . . . . . 7069 1 463 . 1 1 46 46 VAL HG23 H 1 0.823 0.02 . . . . . . . . . . 7069 1 464 . 1 1 46 46 VAL CA C 13 61.224 0.3 . . . . . . . . . . 7069 1 465 . 1 1 46 46 VAL CB C 13 32.362 0.3 . . . . . . . . . . 7069 1 466 . 1 1 46 46 VAL CG1 C 13 21.657 0.3 . . . . . . . . . . 7069 1 467 . 1 1 46 46 VAL CG2 C 13 20.864 0.3 . . . . . . . . . . 7069 1 468 . 1 1 46 46 VAL N N 15 129.610 0.3 . . . . . . . . . . 7069 1 469 . 1 1 47 47 TYR H H 1 9.210 0.02 . . . . . . . . . . 7069 1 470 . 1 1 47 47 TYR HA H 1 5.558 0.02 . . . . . . . . . . 7069 1 471 . 1 1 47 47 TYR HB2 H 1 2.833 0.02 . . . . . . . . . . 7069 1 472 . 1 1 47 47 TYR HB3 H 1 2.645 0.02 . . . . . . . . . . 7069 1 473 . 1 1 47 47 TYR HD1 H 1 6.742 0.02 . . . . . . . . . . 7069 1 474 . 1 1 47 47 TYR HD2 H 1 6.742 0.02 . . . . . . . . . . 7069 1 475 . 1 1 47 47 TYR HE1 H 1 6.476 0.02 . . . . . . . . . . 7069 1 476 . 1 1 47 47 TYR HE2 H 1 6.476 0.02 . . . . . . . . . . 7069 1 477 . 1 1 47 47 TYR CA C 13 55.054 0.3 . . . . . . . . . . 7069 1 478 . 1 1 47 47 TYR CB C 13 42.419 0.3 . . . . . . . . . . 7069 1 479 . 1 1 47 47 TYR N N 15 125.050 0.3 . . . . . . . . . . 7069 1 480 . 1 1 48 48 ASN H H 1 8.282 0.02 . . . . . . . . . . 7069 1 481 . 1 1 48 48 ASN HA H 1 4.722 0.02 . . . . . . . . . . 7069 1 482 . 1 1 48 48 ASN HB2 H 1 2.846 0.02 . . . . . . . . . . 7069 1 483 . 1 1 48 48 ASN HB3 H 1 2.991 0.02 . . . . . . . . . . 7069 1 484 . 1 1 48 48 ASN HD21 H 1 7.751 0.02 . . . . . . . . . . 7069 1 485 . 1 1 48 48 ASN HD22 H 1 6.899 0.02 . . . . . . . . . . 7069 1 486 . 1 1 48 48 ASN CA C 13 52.390 0.3 . . . . . . . . . . 7069 1 487 . 1 1 48 48 ASN CB C 13 38.120 0.3 . . . . . . . . . . 7069 1 488 . 1 1 48 48 ASN N N 15 116.905 0.3 . . . . . . . . . . 7069 1 489 . 1 1 48 48 ASN ND2 N 15 111.733 0.3 . . . . . . . . . . 7069 1 490 . 1 1 49 49 ALA H H 1 8.463 0.02 . . . . . . . . . . 7069 1 491 . 1 1 49 49 ALA HA H 1 4.736 0.02 . . . . . . . . . . 7069 1 492 . 1 1 49 49 ALA HB1 H 1 1.357 0.02 . . . . . . . . . . 7069 1 493 . 1 1 49 49 ALA HB2 H 1 1.357 0.02 . . . . . . . . . . 7069 1 494 . 1 1 49 49 ALA HB3 H 1 1.357 0.02 . . . . . . . . . . 7069 1 495 . 1 1 49 49 ALA CA C 13 53.601 0.3 . . . . . . . . . . 7069 1 496 . 1 1 49 49 ALA CB C 13 18.977 0.3 . . . . . . . . . . 7069 1 497 . 1 1 49 49 ALA N N 15 129.475 0.3 . . . . . . . . . . 7069 1 498 . 1 1 50 50 SER H H 1 8.316 0.02 . . . . . . . . . . 7069 1 499 . 1 1 50 50 SER HA H 1 4.339 0.02 . . . . . . . . . . 7069 1 500 . 1 1 50 50 SER HB2 H 1 3.849 0.02 . . . . . . . . . . 7069 1 501 . 1 1 50 50 SER HB3 H 1 3.884 0.02 . . . . . . . . . . 7069 1 502 . 1 1 50 50 SER CA C 13 60.442 0.3 . . . . . . . . . . 7069 1 503 . 1 1 50 50 SER CB C 13 63.338 0.3 . . . . . . . . . . 7069 1 504 . 1 1 50 50 SER N N 15 112.573 0.3 . . . . . . . . . . 7069 1 505 . 1 1 51 51 SER H H 1 7.625 0.02 . . . . . . . . . . 7069 1 506 . 1 1 51 51 SER HA H 1 4.433 0.02 . . . . . . . . . . 7069 1 507 . 1 1 51 51 SER HB2 H 1 3.376 0.02 . . . . . . . . . . 7069 1 508 . 1 1 51 51 SER HB3 H 1 3.457 0.02 . . . . . . . . . . 7069 1 509 . 1 1 51 51 SER CA C 13 59.376 0.3 . . . . . . . . . . 7069 1 510 . 1 1 51 51 SER CB C 13 65.800 0.3 . . . . . . . . . . 7069 1 511 . 1 1 51 51 SER N N 15 114.744 0.3 . . . . . . . . . . 7069 1 512 . 1 1 52 52 VAL H H 1 7.625 0.02 . . . . . . . . . . 7069 1 513 . 1 1 52 52 VAL HA H 1 4.337 0.02 . . . . . . . . . . 7069 1 514 . 1 1 52 52 VAL HB H 1 1.824 0.02 . . . . . . . . . . 7069 1 515 . 1 1 52 52 VAL HG11 H 1 0.756 0.02 . . . . . . . . . . 7069 1 516 . 1 1 52 52 VAL HG12 H 1 0.756 0.02 . . . . . . . . . . 7069 1 517 . 1 1 52 52 VAL HG13 H 1 0.756 0.02 . . . . . . . . . . 7069 1 518 . 1 1 52 52 VAL CA C 13 60.801 0.3 . . . . . . . . . . 7069 1 519 . 1 1 52 52 VAL CB C 13 34.939 0.3 . . . . . . . . . . 7069 1 520 . 1 1 52 52 VAL CG1 C 13 20.776 0.3 . . . . . . . . . . 7069 1 521 . 1 1 52 52 VAL N N 15 119.836 0.3 . . . . . . . . . . 7069 1 522 . 1 1 53 53 THR H H 1 7.076 0.02 . . . . . . . . . . 7069 1 523 . 1 1 53 53 THR HA H 1 5.008 0.02 . . . . . . . . . . 7069 1 524 . 1 1 53 53 THR HB H 1 4.727 0.02 . . . . . . . . . . 7069 1 525 . 1 1 53 53 THR HG21 H 1 1.201 0.02 . . . . . . . . . . 7069 1 526 . 1 1 53 53 THR HG22 H 1 1.201 0.02 . . . . . . . . . . 7069 1 527 . 1 1 53 53 THR HG23 H 1 1.201 0.02 . . . . . . . . . . 7069 1 528 . 1 1 53 53 THR CA C 13 57.817 0.3 . . . . . . . . . . 7069 1 529 . 1 1 53 53 THR CB C 13 69.883 0.3 . . . . . . . . . . 7069 1 530 . 1 1 53 53 THR CG2 C 13 21.803 0.3 . . . . . . . . . . 7069 1 531 . 1 1 53 53 THR N N 15 111.332 0.3 . . . . . . . . . . 7069 1 532 . 1 1 54 54 PRO HA H 1 3.835 0.02 . . . . . . . . . . 7069 1 533 . 1 1 54 54 PRO HB2 H 1 1.950 0.02 . . . . . . . . . . 7069 1 534 . 1 1 54 54 PRO HB3 H 1 2.024 0.02 . . . . . . . . . . 7069 1 535 . 1 1 54 54 PRO HG2 H 1 2.216 0.02 . . . . . . . . . . 7069 1 536 . 1 1 54 54 PRO HG3 H 1 1.903 0.02 . . . . . . . . . . 7069 1 537 . 1 1 54 54 PRO HD2 H 1 3.856 0.02 . . . . . . . . . . 7069 1 538 . 1 1 54 54 PRO HD3 H 1 3.819 0.02 . . . . . . . . . . 7069 1 539 . 1 1 54 54 PRO CA C 13 65.915 0.3 . . . . . . . . . . 7069 1 540 . 1 1 54 54 PRO CB C 13 31.642 0.3 . . . . . . . . . . 7069 1 541 . 1 1 54 54 PRO CG C 13 28.357 0.3 . . . . . . . . . . 7069 1 542 . 1 1 54 54 PRO CD C 13 50.528 0.3 . . . . . . . . . . 7069 1 543 . 1 1 55 55 GLU H H 1 7.992 0.02 . . . . . . . . . . 7069 1 544 . 1 1 55 55 GLU HA H 1 4.338 0.02 . . . . . . . . . . 7069 1 545 . 1 1 55 55 GLU HB2 H 1 1.624 0.02 . . . . . . . . . . 7069 1 546 . 1 1 55 55 GLU HB3 H 1 2.037 0.02 . . . . . . . . . . 7069 1 547 . 1 1 55 55 GLU HG2 H 1 2.357 0.02 . . . . . . . . . . 7069 1 548 . 1 1 55 55 GLU HG3 H 1 2.018 0.02 . . . . . . . . . . 7069 1 549 . 1 1 55 55 GLU CA C 13 58.509 0.3 . . . . . . . . . . 7069 1 550 . 1 1 55 55 GLU CB C 13 28.842 0.3 . . . . . . . . . . 7069 1 551 . 1 1 55 55 GLU CG C 13 34.678 0.3 . . . . . . . . . . 7069 1 552 . 1 1 55 55 GLU N N 15 117.225 0.3 . . . . . . . . . . 7069 1 553 . 1 1 56 56 SER H H 1 7.694 0.02 . . . . . . . . . . 7069 1 554 . 1 1 56 56 SER HA H 1 4.018 0.02 . . . . . . . . . . 7069 1 555 . 1 1 56 56 SER HB2 H 1 3.851 0.02 . . . . . . . . . . 7069 1 556 . 1 1 56 56 SER HB3 H 1 3.752 0.02 . . . . . . . . . . 7069 1 557 . 1 1 56 56 SER CA C 13 61.852 0.3 . . . . . . . . . . 7069 1 558 . 1 1 56 56 SER CB C 13 62.715 0.3 . . . . . . . . . . 7069 1 559 . 1 1 56 56 SER N N 15 115.612 0.3 . . . . . . . . . . 7069 1 560 . 1 1 57 57 LEU H H 1 7.513 0.02 . . . . . . . . . . 7069 1 561 . 1 1 57 57 LEU HA H 1 3.709 0.02 . . . . . . . . . . 7069 1 562 . 1 1 57 57 LEU HB2 H 1 0.690 0.02 . . . . . . . . . . 7069 1 563 . 1 1 57 57 LEU HB3 H 1 1.922 0.02 . . . . . . . . . . 7069 1 564 . 1 1 57 57 LEU HG H 1 1.385 0.02 . . . . . . . . . . 7069 1 565 . 1 1 57 57 LEU HD11 H 1 0.057 0.02 . . . . . . . . . . 7069 1 566 . 1 1 57 57 LEU HD12 H 1 0.057 0.02 . . . . . . . . . . 7069 1 567 . 1 1 57 57 LEU HD13 H 1 0.057 0.02 . . . . . . . . . . 7069 1 568 . 1 1 57 57 LEU HD21 H 1 0.493 0.02 . . . . . . . . . . 7069 1 569 . 1 1 57 57 LEU HD22 H 1 0.493 0.02 . . . . . . . . . . 7069 1 570 . 1 1 57 57 LEU HD23 H 1 0.493 0.02 . . . . . . . . . . 7069 1 571 . 1 1 57 57 LEU CA C 13 57.673 0.3 . . . . . . . . . . 7069 1 572 . 1 1 57 57 LEU CB C 13 42.324 0.3 . . . . . . . . . . 7069 1 573 . 1 1 57 57 LEU CG C 13 25.334 0.3 . . . . . . . . . . 7069 1 574 . 1 1 57 57 LEU CD1 C 13 25.093 0.3 . . . . . . . . . . 7069 1 575 . 1 1 57 57 LEU CD2 C 13 22.875 0.3 . . . . . . . . . . 7069 1 576 . 1 1 57 57 LEU N N 15 122.096 0.3 . . . . . . . . . . 7069 1 577 . 1 1 58 58 ARG H H 1 8.382 0.02 . . . . . . . . . . 7069 1 578 . 1 1 58 58 ARG HA H 1 3.096 0.02 . . . . . . . . . . 7069 1 579 . 1 1 58 58 ARG HB2 H 1 2.218 0.02 . . . . . . . . . . 7069 1 580 . 1 1 58 58 ARG HB3 H 1 1.803 0.02 . . . . . . . . . . 7069 1 581 . 1 1 58 58 ARG HG2 H 1 1.326 0.02 . . . . . . . . . . 7069 1 582 . 1 1 58 58 ARG HG3 H 1 1.258 0.02 . . . . . . . . . . 7069 1 583 . 1 1 58 58 ARG HD2 H 1 3.556 0.02 . . . . . . . . . . 7069 1 584 . 1 1 58 58 ARG HD3 H 1 3.556 0.02 . . . . . . . . . . 7069 1 585 . 1 1 58 58 ARG CA C 13 59.764 0.3 . . . . . . . . . . 7069 1 586 . 1 1 58 58 ARG CB C 13 30.642 0.3 . . . . . . . . . . 7069 1 587 . 1 1 58 58 ARG CG C 13 26.633 0.3 . . . . . . . . . . 7069 1 588 . 1 1 58 58 ARG CD C 13 42.406 0.3 . . . . . . . . . . 7069 1 589 . 1 1 58 58 ARG N N 15 120.729 0.3 . . . . . . . . . . 7069 1 590 . 1 1 59 59 LYS H H 1 7.688 0.02 . . . . . . . . . . 7069 1 591 . 1 1 59 59 LYS HA H 1 4.019 0.02 . . . . . . . . . . 7069 1 592 . 1 1 59 59 LYS HB2 H 1 1.742 0.02 . . . . . . . . . . 7069 1 593 . 1 1 59 59 LYS HB3 H 1 1.718 0.02 . . . . . . . . . . 7069 1 594 . 1 1 59 59 LYS HG2 H 1 1.570 0.02 . . . . . . . . . . 7069 1 595 . 1 1 59 59 LYS HG3 H 1 1.570 0.02 . . . . . . . . . . 7069 1 596 . 1 1 59 59 LYS HD2 H 1 1.592 0.02 . . . . . . . . . . 7069 1 597 . 1 1 59 59 LYS HD3 H 1 1.320 0.02 . . . . . . . . . . 7069 1 598 . 1 1 59 59 LYS HE2 H 1 2.858 0.02 . . . . . . . . . . 7069 1 599 . 1 1 59 59 LYS HE3 H 1 2.858 0.02 . . . . . . . . . . 7069 1 600 . 1 1 59 59 LYS CA C 13 59.356 0.3 . . . . . . . . . . 7069 1 601 . 1 1 59 59 LYS CB C 13 32.281 0.3 . . . . . . . . . . 7069 1 602 . 1 1 59 59 LYS CG C 13 28.941 0.3 . . . . . . . . . . 7069 1 603 . 1 1 59 59 LYS CD C 13 25.684 0.3 . . . . . . . . . . 7069 1 604 . 1 1 59 59 LYS CE C 13 41.918 0.3 . . . . . . . . . . 7069 1 605 . 1 1 59 59 LYS N N 15 116.245 0.3 . . . . . . . . . . 7069 1 606 . 1 1 60 60 ALA H H 1 7.693 0.02 . . . . . . . . . . 7069 1 607 . 1 1 60 60 ALA HA H 1 3.962 0.02 . . . . . . . . . . 7069 1 608 . 1 1 60 60 ALA HB1 H 1 1.312 0.02 . . . . . . . . . . 7069 1 609 . 1 1 60 60 ALA HB2 H 1 1.312 0.02 . . . . . . . . . . 7069 1 610 . 1 1 60 60 ALA HB3 H 1 1.312 0.02 . . . . . . . . . . 7069 1 611 . 1 1 60 60 ALA CA C 13 54.734 0.3 . . . . . . . . . . 7069 1 612 . 1 1 60 60 ALA CB C 13 17.341 0.3 . . . . . . . . . . 7069 1 613 . 1 1 60 60 ALA N N 15 123.124 0.3 . . . . . . . . . . 7069 1 614 . 1 1 61 61 ILE H H 1 7.691 0.02 . . . . . . . . . . 7069 1 615 . 1 1 61 61 ILE HA H 1 3.414 0.02 . . . . . . . . . . 7069 1 616 . 1 1 61 61 ILE HB H 1 1.501 0.02 . . . . . . . . . . 7069 1 617 . 1 1 61 61 ILE HG12 H 1 1.654 0.02 . . . . . . . . . . 7069 1 618 . 1 1 61 61 ILE HG13 H 1 0.188 0.02 . . . . . . . . . . 7069 1 619 . 1 1 61 61 ILE HG21 H 1 0.496 0.02 . . . . . . . . . . 7069 1 620 . 1 1 61 61 ILE HG22 H 1 0.496 0.02 . . . . . . . . . . 7069 1 621 . 1 1 61 61 ILE HG23 H 1 0.496 0.02 . . . . . . . . . . 7069 1 622 . 1 1 61 61 ILE HD11 H 1 -0.220 0.02 . . . . . . . . . . 7069 1 623 . 1 1 61 61 ILE HD12 H 1 -0.220 0.02 . . . . . . . . . . 7069 1 624 . 1 1 61 61 ILE HD13 H 1 -0.220 0.02 . . . . . . . . . . 7069 1 625 . 1 1 61 61 ILE CA C 13 65.661 0.3 . . . . . . . . . . 7069 1 626 . 1 1 61 61 ILE CB C 13 37.312 0.3 . . . . . . . . . . 7069 1 627 . 1 1 61 61 ILE CG1 C 13 29.555 0.3 . . . . . . . . . . 7069 1 628 . 1 1 61 61 ILE CG2 C 13 18.839 0.3 . . . . . . . . . . 7069 1 629 . 1 1 61 61 ILE CD1 C 13 12.082 0.3 . . . . . . . . . . 7069 1 630 . 1 1 61 61 ILE N N 15 116.733 0.3 . . . . . . . . . . 7069 1 631 . 1 1 62 62 GLU H H 1 7.571 0.02 . . . . . . . . . . 7069 1 632 . 1 1 62 62 GLU HA H 1 3.716 0.02 . . . . . . . . . . 7069 1 633 . 1 1 62 62 GLU HB2 H 1 1.967 0.02 . . . . . . . . . . 7069 1 634 . 1 1 62 62 GLU HB3 H 1 2.051 0.02 . . . . . . . . . . 7069 1 635 . 1 1 62 62 GLU HG2 H 1 2.122 0.02 . . . . . . . . . . 7069 1 636 . 1 1 62 62 GLU HG3 H 1 2.452 0.02 . . . . . . . . . . 7069 1 637 . 1 1 62 62 GLU CA C 13 61.213 0.3 . . . . . . . . . . 7069 1 638 . 1 1 62 62 GLU CB C 13 29.400 0.3 . . . . . . . . . . 7069 1 639 . 1 1 62 62 GLU CG C 13 38.525 0.3 . . . . . . . . . . 7069 1 640 . 1 1 62 62 GLU N N 15 118.376 0.3 . . . . . . . . . . 7069 1 641 . 1 1 63 63 ALA H H 1 7.617 0.02 . . . . . . . . . . 7069 1 642 . 1 1 63 63 ALA HA H 1 4.031 0.02 . . . . . . . . . . 7069 1 643 . 1 1 63 63 ALA HB1 H 1 1.365 0.02 . . . . . . . . . . 7069 1 644 . 1 1 63 63 ALA HB2 H 1 1.365 0.02 . . . . . . . . . . 7069 1 645 . 1 1 63 63 ALA HB3 H 1 1.365 0.02 . . . . . . . . . . 7069 1 646 . 1 1 63 63 ALA CA C 13 52.846 0.3 . . . . . . . . . . 7069 1 647 . 1 1 63 63 ALA CB C 13 18.305 0.3 . . . . . . . . . . 7069 1 648 . 1 1 63 63 ALA N N 15 116.491 0.3 . . . . . . . . . . 7069 1 649 . 1 1 64 64 VAL H H 1 7.605 0.02 . . . . . . . . . . 7069 1 650 . 1 1 64 64 VAL HA H 1 3.554 0.02 . . . . . . . . . . 7069 1 651 . 1 1 64 64 VAL HB H 1 2.240 0.02 . . . . . . . . . . 7069 1 652 . 1 1 64 64 VAL HG11 H 1 1.125 0.02 . . . . . . . . . . 7069 1 653 . 1 1 64 64 VAL HG12 H 1 1.125 0.02 . . . . . . . . . . 7069 1 654 . 1 1 64 64 VAL HG13 H 1 1.125 0.02 . . . . . . . . . . 7069 1 655 . 1 1 64 64 VAL HG21 H 1 0.891 0.02 . . . . . . . . . . 7069 1 656 . 1 1 64 64 VAL HG22 H 1 0.891 0.02 . . . . . . . . . . 7069 1 657 . 1 1 64 64 VAL HG23 H 1 0.891 0.02 . . . . . . . . . . 7069 1 658 . 1 1 64 64 VAL CA C 13 65.924 0.3 . . . . . . . . . . 7069 1 659 . 1 1 64 64 VAL CB C 13 31.396 0.3 . . . . . . . . . . 7069 1 660 . 1 1 64 64 VAL CG1 C 13 23.638 0.3 . . . . . . . . . . 7069 1 661 . 1 1 64 64 VAL CG2 C 13 22.312 0.3 . . . . . . . . . . 7069 1 662 . 1 1 64 64 VAL N N 15 119.996 0.3 . . . . . . . . . . 7069 1 663 . 1 1 65 65 SER H H 1 6.505 0.02 . . . . . . . . . . 7069 1 664 . 1 1 65 65 SER HA H 1 4.375 0.02 . . . . . . . . . . 7069 1 665 . 1 1 65 65 SER HB2 H 1 2.673 0.02 . . . . . . . . . . 7069 1 666 . 1 1 65 65 SER HB3 H 1 2.758 0.02 . . . . . . . . . . 7069 1 667 . 1 1 65 65 SER CA C 13 55.382 0.3 . . . . . . . . . . 7069 1 668 . 1 1 65 65 SER CB C 13 62.411 0.3 . . . . . . . . . . 7069 1 669 . 1 1 65 65 SER N N 15 109.999 0.3 . . . . . . . . . . 7069 1 670 . 1 1 66 66 PRO HA H 1 4.168 0.02 . . . . . . . . . . 7069 1 671 . 1 1 66 66 PRO HB2 H 1 2.133 0.02 . . . . . . . . . . 7069 1 672 . 1 1 66 66 PRO HB3 H 1 1.834 0.02 . . . . . . . . . . 7069 1 673 . 1 1 66 66 PRO HG2 H 1 1.982 0.02 . . . . . . . . . . 7069 1 674 . 1 1 66 66 PRO HG3 H 1 1.862 0.02 . . . . . . . . . . 7069 1 675 . 1 1 66 66 PRO HD2 H 1 3.456 0.02 . . . . . . . . . . 7069 1 676 . 1 1 66 66 PRO HD3 H 1 3.406 0.02 . . . . . . . . . . 7069 1 677 . 1 1 66 66 PRO CA C 13 64.445 0.3 . . . . . . . . . . 7069 1 678 . 1 1 66 66 PRO CB C 13 32.000 0.3 . . . . . . . . . . 7069 1 679 . 1 1 66 66 PRO CG C 13 27.463 0.3 . . . . . . . . . . 7069 1 680 . 1 1 66 66 PRO CD C 13 50.023 0.3 . . . . . . . . . . 7069 1 681 . 1 1 67 67 GLY H H 1 8.780 0.02 . . . . . . . . . . 7069 1 682 . 1 1 67 67 GLY HA2 H 1 3.607 0.02 . . . . . . . . . . 7069 1 683 . 1 1 67 67 GLY HA3 H 1 4.067 0.02 . . . . . . . . . . 7069 1 684 . 1 1 67 67 GLY CA C 13 45.334 0.3 . . . . . . . . . . 7069 1 685 . 1 1 67 67 GLY N N 15 113.730 0.3 . . . . . . . . . . 7069 1 686 . 1 1 68 68 LEU H H 1 7.825 0.02 . . . . . . . . . . 7069 1 687 . 1 1 68 68 LEU HA H 1 4.364 0.02 . . . . . . . . . . 7069 1 688 . 1 1 68 68 LEU HB2 H 1 1.105 0.02 . . . . . . . . . . 7069 1 689 . 1 1 68 68 LEU HB3 H 1 1.241 0.02 . . . . . . . . . . 7069 1 690 . 1 1 68 68 LEU HG H 1 1.289 0.02 . . . . . . . . . . 7069 1 691 . 1 1 68 68 LEU HD11 H 1 0.674 0.02 . . . . . . . . . . 7069 1 692 . 1 1 68 68 LEU HD12 H 1 0.674 0.02 . . . . . . . . . . 7069 1 693 . 1 1 68 68 LEU HD13 H 1 0.674 0.02 . . . . . . . . . . 7069 1 694 . 1 1 68 68 LEU HD21 H 1 0.729 0.02 . . . . . . . . . . 7069 1 695 . 1 1 68 68 LEU HD22 H 1 0.729 0.02 . . . . . . . . . . 7069 1 696 . 1 1 68 68 LEU HD23 H 1 0.729 0.02 . . . . . . . . . . 7069 1 697 . 1 1 68 68 LEU CA C 13 55.806 0.3 . . . . . . . . . . 7069 1 698 . 1 1 68 68 LEU CB C 13 43.301 0.3 . . . . . . . . . . 7069 1 699 . 1 1 68 68 LEU CG C 13 27.159 0.3 . . . . . . . . . . 7069 1 700 . 1 1 68 68 LEU CD1 C 13 24.548 0.3 . . . . . . . . . . 7069 1 701 . 1 1 68 68 LEU CD2 C 13 23.828 0.3 . . . . . . . . . . 7069 1 702 . 1 1 68 68 LEU N N 15 121.797 0.3 . . . . . . . . . . 7069 1 703 . 1 1 69 69 TYR H H 1 7.353 0.02 . . . . . . . . . . 7069 1 704 . 1 1 69 69 TYR HA H 1 5.629 0.02 . . . . . . . . . . 7069 1 705 . 1 1 69 69 TYR HB2 H 1 2.882 0.02 . . . . . . . . . . 7069 1 706 . 1 1 69 69 TYR HB3 H 1 2.657 0.02 . . . . . . . . . . 7069 1 707 . 1 1 69 69 TYR HD1 H 1 6.819 0.02 . . . . . . . . . . 7069 1 708 . 1 1 69 69 TYR HD2 H 1 6.819 0.02 . . . . . . . . . . 7069 1 709 . 1 1 69 69 TYR HE1 H 1 6.626 0.02 . . . . . . . . . . 7069 1 710 . 1 1 69 69 TYR HE2 H 1 6.626 0.02 . . . . . . . . . . 7069 1 711 . 1 1 69 69 TYR CA C 13 53.454 0.3 . . . . . . . . . . 7069 1 712 . 1 1 69 69 TYR CB C 13 38.480 0.3 . . . . . . . . . . 7069 1 713 . 1 1 69 69 TYR N N 15 115.458 0.3 . . . . . . . . . . 7069 1 714 . 1 1 70 70 ARG H H 1 8.672 0.02 . . . . . . . . . . 7069 1 715 . 1 1 70 70 ARG HA H 1 4.732 0.02 . . . . . . . . . . 7069 1 716 . 1 1 70 70 ARG HB2 H 1 1.658 0.02 . . . . . . . . . . 7069 1 717 . 1 1 70 70 ARG HB3 H 1 1.740 0.02 . . . . . . . . . . 7069 1 718 . 1 1 70 70 ARG HG2 H 1 1.524 0.02 . . . . . . . . . . 7069 1 719 . 1 1 70 70 ARG HG3 H 1 1.474 0.02 . . . . . . . . . . 7069 1 720 . 1 1 70 70 ARG HD2 H 1 3.123 0.02 . . . . . . . . . . 7069 1 721 . 1 1 70 70 ARG HD3 H 1 3.065 0.02 . . . . . . . . . . 7069 1 722 . 1 1 70 70 ARG CA C 13 55.195 0.3 . . . . . . . . . . 7069 1 723 . 1 1 70 70 ARG CB C 13 31.859 0.3 . . . . . . . . . . 7069 1 724 . 1 1 70 70 ARG CG C 13 26.907 0.3 . . . . . . . . . . 7069 1 725 . 1 1 70 70 ARG CD C 13 43.285 0.3 . . . . . . . . . . 7069 1 726 . 1 1 70 70 ARG N N 15 123.981 0.3 . . . . . . . . . . 7069 1 727 . 1 1 71 71 VAL H H 1 9.992 0.02 . . . . . . . . . . 7069 1 728 . 1 1 71 71 VAL HA H 1 5.164 0.02 . . . . . . . . . . 7069 1 729 . 1 1 71 71 VAL HB H 1 1.880 0.02 . . . . . . . . . . 7069 1 730 . 1 1 71 71 VAL HG11 H 1 0.913 0.02 . . . . . . . . . . 7069 1 731 . 1 1 71 71 VAL HG12 H 1 0.913 0.02 . . . . . . . . . . 7069 1 732 . 1 1 71 71 VAL HG13 H 1 0.913 0.02 . . . . . . . . . . 7069 1 733 . 1 1 71 71 VAL HG21 H 1 0.804 0.02 . . . . . . . . . . 7069 1 734 . 1 1 71 71 VAL HG22 H 1 0.804 0.02 . . . . . . . . . . 7069 1 735 . 1 1 71 71 VAL HG23 H 1 0.804 0.02 . . . . . . . . . . 7069 1 736 . 1 1 71 71 VAL CA C 13 61.209 0.3 . . . . . . . . . . 7069 1 737 . 1 1 71 71 VAL CB C 13 33.726 0.3 . . . . . . . . . . 7069 1 738 . 1 1 71 71 VAL CG1 C 13 23.775 0.3 . . . . . . . . . . 7069 1 739 . 1 1 71 71 VAL CG2 C 13 23.467 0.3 . . . . . . . . . . 7069 1 740 . 1 1 71 71 VAL N N 15 128.912 0.3 . . . . . . . . . . 7069 1 741 . 1 1 72 72 SER H H 1 9.183 0.02 . . . . . . . . . . 7069 1 742 . 1 1 72 72 SER HA H 1 4.930 0.02 . . . . . . . . . . 7069 1 743 . 1 1 72 72 SER HB2 H 1 3.754 0.02 . . . . . . . . . . 7069 1 744 . 1 1 72 72 SER HB3 H 1 3.651 0.02 . . . . . . . . . . 7069 1 745 . 1 1 72 72 SER CA C 13 56.675 0.3 . . . . . . . . . . 7069 1 746 . 1 1 72 72 SER CB C 13 65.620 0.3 . . . . . . . . . . 7069 1 747 . 1 1 72 72 SER N N 15 122.630 0.3 . . . . . . . . . . 7069 1 748 . 1 1 73 73 ILE H H 1 8.914 0.02 . . . . . . . . . . 7069 1 749 . 1 1 73 73 ILE HA H 1 4.145 0.02 . . . . . . . . . . 7069 1 750 . 1 1 73 73 ILE HB H 1 1.600 0.02 . . . . . . . . . . 7069 1 751 . 1 1 73 73 ILE HG12 H 1 1.496 0.02 . . . . . . . . . . 7069 1 752 . 1 1 73 73 ILE HG13 H 1 0.876 0.02 . . . . . . . . . . 7069 1 753 . 1 1 73 73 ILE HG21 H 1 0.714 0.02 . . . . . . . . . . 7069 1 754 . 1 1 73 73 ILE HG22 H 1 0.714 0.02 . . . . . . . . . . 7069 1 755 . 1 1 73 73 ILE HG23 H 1 0.714 0.02 . . . . . . . . . . 7069 1 756 . 1 1 73 73 ILE HD11 H 1 0.813 0.02 . . . . . . . . . . 7069 1 757 . 1 1 73 73 ILE HD12 H 1 0.813 0.02 . . . . . . . . . . 7069 1 758 . 1 1 73 73 ILE HD13 H 1 0.813 0.02 . . . . . . . . . . 7069 1 759 . 1 1 73 73 ILE CA C 13 61.813 0.3 . . . . . . . . . . 7069 1 760 . 1 1 73 73 ILE CB C 13 39.597 0.3 . . . . . . . . . . 7069 1 761 . 1 1 73 73 ILE CG1 C 13 28.710 0.3 . . . . . . . . . . 7069 1 762 . 1 1 73 73 ILE CG2 C 13 17.467 0.3 . . . . . . . . . . 7069 1 763 . 1 1 73 73 ILE CD1 C 13 14.110 0.3 . . . . . . . . . . 7069 1 764 . 1 1 73 73 ILE N N 15 124.260 0.3 . . . . . . . . . . 7069 1 765 . 1 1 74 74 THR H H 1 8.402 0.02 . . . . . . . . . . 7069 1 766 . 1 1 74 74 THR HA H 1 4.423 0.02 . . . . . . . . . . 7069 1 767 . 1 1 74 74 THR HB H 1 4.021 0.02 . . . . . . . . . . 7069 1 768 . 1 1 74 74 THR HG21 H 1 0.971 0.02 . . . . . . . . . . 7069 1 769 . 1 1 74 74 THR HG22 H 1 0.971 0.02 . . . . . . . . . . 7069 1 770 . 1 1 74 74 THR HG23 H 1 0.971 0.02 . . . . . . . . . . 7069 1 771 . 1 1 74 74 THR CA C 13 61.213 0.3 . . . . . . . . . . 7069 1 772 . 1 1 74 74 THR CB C 13 69.646 0.3 . . . . . . . . . . 7069 1 773 . 1 1 74 74 THR CG2 C 13 21.618 0.3 . . . . . . . . . . 7069 1 774 . 1 1 74 74 THR N N 15 120.721 0.3 . . . . . . . . . . 7069 1 775 . 1 1 75 75 SER H H 1 7.989 0.02 . . . . . . . . . . 7069 1 776 . 1 1 75 75 SER HA H 1 4.339 0.02 . . . . . . . . . . 7069 1 777 . 1 1 75 75 SER HB2 H 1 3.787 0.02 . . . . . . . . . . 7069 1 778 . 1 1 75 75 SER HB3 H 1 3.759 0.02 . . . . . . . . . . 7069 1 779 . 1 1 75 75 SER CA C 13 57.882 0.3 . . . . . . . . . . 7069 1 780 . 1 1 75 75 SER CB C 13 63.994 0.3 . . . . . . . . . . 7069 1 781 . 1 1 75 75 SER N N 15 116.992 0.3 . . . . . . . . . . 7069 1 782 . 1 1 76 76 GLU H H 1 8.376 0.02 . . . . . . . . . . 7069 1 783 . 1 1 76 76 GLU HA H 1 4.256 0.02 . . . . . . . . . . 7069 1 784 . 1 1 76 76 GLU HB2 H 1 1.839 0.02 . . . . . . . . . . 7069 1 785 . 1 1 76 76 GLU HB3 H 1 1.961 0.02 . . . . . . . . . . 7069 1 786 . 1 1 76 76 GLU HG2 H 1 2.099 0.02 . . . . . . . . . . 7069 1 787 . 1 1 76 76 GLU HG3 H 1 1.993 0.02 . . . . . . . . . . 7069 1 788 . 1 1 76 76 GLU CA C 13 56.711 0.3 . . . . . . . . . . 7069 1 789 . 1 1 76 76 GLU CB C 13 30.387 0.3 . . . . . . . . . . 7069 1 790 . 1 1 76 76 GLU CG C 13 36.496 0.3 . . . . . . . . . . 7069 1 791 . 1 1 76 76 GLU N N 15 122.019 0.3 . . . . . . . . . . 7069 1 792 . 1 1 77 77 VAL H H 1 8.094 0.02 . . . . . . . . . . 7069 1 793 . 1 1 77 77 VAL HA H 1 4.051 0.02 . . . . . . . . . . 7069 1 794 . 1 1 77 77 VAL HB H 1 1.954 0.02 . . . . . . . . . . 7069 1 795 . 1 1 77 77 VAL HG11 H 1 0.824 0.02 . . . . . . . . . . 7069 1 796 . 1 1 77 77 VAL HG12 H 1 0.824 0.02 . . . . . . . . . . 7069 1 797 . 1 1 77 77 VAL HG13 H 1 0.824 0.02 . . . . . . . . . . 7069 1 798 . 1 1 77 77 VAL CA C 13 62.115 0.3 . . . . . . . . . . 7069 1 799 . 1 1 77 77 VAL CB C 13 32.718 0.3 . . . . . . . . . . 7069 1 800 . 1 1 77 77 VAL CG1 C 13 21.036 0.3 . . . . . . . . . . 7069 1 801 . 1 1 77 77 VAL N N 15 120.409 0.3 . . . . . . . . . . 7069 1 802 . 1 1 78 78 GLU H H 1 8.282 0.02 . . . . . . . . . . 7069 1 803 . 1 1 78 78 GLU HA H 1 4.216 0.02 . . . . . . . . . . 7069 1 804 . 1 1 78 78 GLU HB2 H 1 1.804 0.02 . . . . . . . . . . 7069 1 805 . 1 1 78 78 GLU HB3 H 1 1.737 0.02 . . . . . . . . . . 7069 1 806 . 1 1 78 78 GLU HG2 H 1 2.087 0.02 . . . . . . . . . . 7069 1 807 . 1 1 78 78 GLU HG3 H 1 2.022 0.02 . . . . . . . . . . 7069 1 808 . 1 1 78 78 GLU CA C 13 56.596 0.3 . . . . . . . . . . 7069 1 809 . 1 1 78 78 GLU CB C 13 30.360 0.3 . . . . . . . . . . 7069 1 810 . 1 1 78 78 GLU CG C 13 36.093 0.3 . . . . . . . . . . 7069 1 811 . 1 1 78 78 GLU N N 15 124.623 0.3 . . . . . . . . . . 7069 1 812 . 1 1 79 79 ILE H H 1 8.143 0.02 . . . . . . . . . . 7069 1 813 . 1 1 79 79 ILE HA H 1 4.019 0.02 . . . . . . . . . . 7069 1 814 . 1 1 79 79 ILE HB H 1 1.738 0.02 . . . . . . . . . . 7069 1 815 . 1 1 79 79 ILE HG12 H 1 1.359 0.02 . . . . . . . . . . 7069 1 816 . 1 1 79 79 ILE HG13 H 1 1.071 0.02 . . . . . . . . . . 7069 1 817 . 1 1 79 79 ILE HG21 H 1 0.785 0.02 . . . . . . . . . . 7069 1 818 . 1 1 79 79 ILE HG22 H 1 0.785 0.02 . . . . . . . . . . 7069 1 819 . 1 1 79 79 ILE HG23 H 1 0.785 0.02 . . . . . . . . . . 7069 1 820 . 1 1 79 79 ILE HD11 H 1 0.723 0.02 . . . . . . . . . . 7069 1 821 . 1 1 79 79 ILE HD12 H 1 0.723 0.02 . . . . . . . . . . 7069 1 822 . 1 1 79 79 ILE HD13 H 1 0.723 0.02 . . . . . . . . . . 7069 1 823 . 1 1 79 79 ILE CA C 13 61.424 0.3 . . . . . . . . . . 7069 1 824 . 1 1 79 79 ILE CB C 13 38.887 0.3 . . . . . . . . . . 7069 1 825 . 1 1 79 79 ILE CG1 C 13 27.186 0.3 . . . . . . . . . . 7069 1 826 . 1 1 79 79 ILE CG2 C 13 17.469 0.3 . . . . . . . . . . 7069 1 827 . 1 1 79 79 ILE CD1 C 13 13.053 0.3 . . . . . . . . . . 7069 1 828 . 1 1 79 79 ILE N N 15 122.306 0.3 . . . . . . . . . . 7069 1 829 . 1 1 80 80 GLU H H 1 8.358 0.02 . . . . . . . . . . 7069 1 830 . 1 1 80 80 GLU HA H 1 4.033 0.02 . . . . . . . . . . 7069 1 831 . 1 1 80 80 GLU HB2 H 1 1.860 0.02 . . . . . . . . . . 7069 1 832 . 1 1 80 80 GLU HB3 H 1 1.915 0.02 . . . . . . . . . . 7069 1 833 . 1 1 80 80 GLU HG2 H 1 2.137 0.02 . . . . . . . . . . 7069 1 834 . 1 1 80 80 GLU HG3 H 1 2.137 0.02 . . . . . . . . . . 7069 1 835 . 1 1 80 80 GLU CA C 13 57.092 0.3 . . . . . . . . . . 7069 1 836 . 1 1 80 80 GLU CB C 13 30.114 0.3 . . . . . . . . . . 7069 1 837 . 1 1 80 80 GLU CG C 13 36.336 0.3 . . . . . . . . . . 7069 1 838 . 1 1 80 80 GLU N N 15 124.619 0.3 . . . . . . . . . . 7069 1 839 . 1 1 81 81 GLY H H 1 8.321 0.02 . . . . . . . . . . 7069 1 840 . 1 1 81 81 GLY HA2 H 1 3.799 0.02 . . . . . . . . . . 7069 1 841 . 1 1 81 81 GLY HA3 H 1 3.799 0.02 . . . . . . . . . . 7069 1 842 . 1 1 81 81 GLY CA C 13 45.346 0.3 . . . . . . . . . . 7069 1 843 . 1 1 81 81 GLY N N 15 109.982 0.3 . . . . . . . . . . 7069 1 844 . 1 1 82 82 ARG H H 1 7.997 0.02 . . . . . . . . . . 7069 1 845 . 1 1 82 82 ARG HA H 1 4.650 0.02 . . . . . . . . . . 7069 1 846 . 1 1 82 82 ARG HB2 H 1 1.728 0.02 . . . . . . . . . . 7069 1 847 . 1 1 82 82 ARG HB3 H 1 1.637 0.02 . . . . . . . . . . 7069 1 848 . 1 1 82 82 ARG HG2 H 1 1.491 0.02 . . . . . . . . . . 7069 1 849 . 1 1 82 82 ARG HG3 H 1 1.445 0.02 . . . . . . . . . . 7069 1 850 . 1 1 82 82 ARG HD2 H 1 3.042 0.02 . . . . . . . . . . 7069 1 851 . 1 1 82 82 ARG HD3 H 1 3.042 0.02 . . . . . . . . . . 7069 1 852 . 1 1 82 82 ARG CA C 13 56.330 0.3 . . . . . . . . . . 7069 1 853 . 1 1 82 82 ARG CB C 13 31.235 0.3 . . . . . . . . . . 7069 1 854 . 1 1 82 82 ARG CG C 13 26.986 0.3 . . . . . . . . . . 7069 1 855 . 1 1 82 82 ARG CD C 13 43.491 0.3 . . . . . . . . . . 7069 1 856 . 1 1 82 82 ARG N N 15 120.313 0.3 . . . . . . . . . . 7069 1 857 . 1 1 83 83 LEU H H 1 8.218 0.02 . . . . . . . . . . 7069 1 858 . 1 1 83 83 LEU HA H 1 4.210 0.02 . . . . . . . . . . 7069 1 859 . 1 1 83 83 LEU HB2 H 1 1.483 0.02 . . . . . . . . . . 7069 1 860 . 1 1 83 83 LEU HB3 H 1 1.384 0.02 . . . . . . . . . . 7069 1 861 . 1 1 83 83 LEU HG H 1 1.458 0.02 . . . . . . . . . . 7069 1 862 . 1 1 83 83 LEU HD11 H 1 0.784 0.02 . . . . . . . . . . 7069 1 863 . 1 1 83 83 LEU HD12 H 1 0.784 0.02 . . . . . . . . . . 7069 1 864 . 1 1 83 83 LEU HD13 H 1 0.784 0.02 . . . . . . . . . . 7069 1 865 . 1 1 83 83 LEU HD21 H 1 0.717 0.02 . . . . . . . . . . 7069 1 866 . 1 1 83 83 LEU HD22 H 1 0.717 0.02 . . . . . . . . . . 7069 1 867 . 1 1 83 83 LEU HD23 H 1 0.717 0.02 . . . . . . . . . . 7069 1 868 . 1 1 83 83 LEU CA C 13 55.261 0.3 . . . . . . . . . . 7069 1 869 . 1 1 83 83 LEU CB C 13 42.155 0.3 . . . . . . . . . . 7069 1 870 . 1 1 83 83 LEU CG C 13 26.988 0.3 . . . . . . . . . . 7069 1 871 . 1 1 83 83 LEU CD1 C 13 24.993 0.3 . . . . . . . . . . 7069 1 872 . 1 1 83 83 LEU CD2 C 13 23.514 0.3 . . . . . . . . . . 7069 1 873 . 1 1 83 83 LEU N N 15 123.041 0.3 . . . . . . . . . . 7069 1 stop_ save_