data_15378 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15378 _Entry.Title ; NMR structure of the S. aureus VraR DNA binding domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-13 _Entry.Accession_date 2007-07-13 _Entry.Last_release_date 2015-07-23 _Entry.Original_release_date 2015-07-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Logan Donaldson . W. . 15378 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 15378 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'dna binding domain' . 15378 protein . 15378 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15378 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 239 15378 '15N chemical shifts' 55 15378 '1H chemical shifts' 366 15378 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-03 2007-07-13 update BMRB 'complete entry citation' 15378 1 . . 2008-03-13 2007-07-13 original author 'original release' 15378 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15378 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18293926 _Citation.Full_citation . _Citation.Title ; The NMR Structure of the Staphylococcus aureus Response Regulator VraR DNA Binding Domain Reveals a Dynamic Relationship between It and Its Associated Receiver Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 11 _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 3379 _Citation.Page_last 3388 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Logan Donaldson . W. . 15378 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15378 _Assembly.ID 1 _Assembly.Name VraR _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 10625.2 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 VraR 1 $VraR A . yes native no no . . . 15378 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 yes PDB 2jsu . . 'solution NMR' . . . 15378 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA binding domain' 15378 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VraR _Entity.Sf_category entity _Entity.Sf_framecode VraR _Entity.Entry_ID 15378 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VraR _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSHHHHHHSSGLVPRGSHM KKRAELELYEMLTEREMEIL LLIAKGYSNQEIASASHITI KTVKTHVSNILSKLEVQDRT QAVIYAFQHNLIQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first 20 residues are a His6 affinity tag and thrombin protease recognition site derived from pET15b (Novagen). The next 6 residues are derived from the native protein but not included in the structure determination ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'DNA binding domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10625.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB 14247656 . VraR . . . . . . . . . . . . . . 15378 1 2 yes GB 47208328 . "S. aureus strain Mu50" . . . . . . . . . . . . . . 15378 1 3 no BMRB 11024 . "VRAR DNA binding domain" . . . . . 100.00 91 97.85 97.85 3.72e-55 . . . . 15378 1 4 no PDB 2RNJ . "Nmr Structure Of The S. Aureus Vrar Dna Binding Domain" . . . . . 100.00 91 97.85 97.85 3.72e-55 . . . . 15378 1 5 no GB EUS58931 . "response regulator protein vraR, partial [Staphylococcus aureus M0064]" . . . . . 65.59 61 100.00 100.00 1.71e-33 . . . . 15378 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA binding domain' 15378 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 -20 GLY . 15378 1 2 -19 SER . 15378 1 3 -18 SER . 15378 1 4 -17 HIS . 15378 1 5 -16 HIS . 15378 1 6 -15 HIS . 15378 1 7 -14 HIS . 15378 1 8 -13 HIS . 15378 1 9 -12 HIS . 15378 1 10 -11 SER . 15378 1 11 -10 SER . 15378 1 12 -9 GLY . 15378 1 13 -8 LEU . 15378 1 14 -7 VAL . 15378 1 15 -6 PRO . 15378 1 16 -5 ARG . 15378 1 17 -4 GLY . 15378 1 18 -3 SER . 15378 1 19 -2 HIS . 15378 1 20 -1 MET . 15378 1 21 0 LYS . 15378 1 22 1 LYS . 15378 1 23 2 ARG . 15378 1 24 3 ALA . 15378 1 25 4 GLU . 15378 1 26 5 LEU . 15378 1 27 6 GLU . 15378 1 28 7 LEU . 15378 1 29 8 TYR . 15378 1 30 9 GLU . 15378 1 31 10 MET . 15378 1 32 11 LEU . 15378 1 33 12 THR . 15378 1 34 13 GLU . 15378 1 35 14 ARG . 15378 1 36 15 GLU . 15378 1 37 16 MET . 15378 1 38 17 GLU . 15378 1 39 18 ILE . 15378 1 40 19 LEU . 15378 1 41 20 LEU . 15378 1 42 21 LEU . 15378 1 43 22 ILE . 15378 1 44 23 ALA . 15378 1 45 24 LYS . 15378 1 46 25 GLY . 15378 1 47 26 TYR . 15378 1 48 27 SER . 15378 1 49 28 ASN . 15378 1 50 29 GLN . 15378 1 51 30 GLU . 15378 1 52 31 ILE . 15378 1 53 32 ALA . 15378 1 54 33 SER . 15378 1 55 34 ALA . 15378 1 56 35 SER . 15378 1 57 36 HIS . 15378 1 58 37 ILE . 15378 1 59 38 THR . 15378 1 60 39 ILE . 15378 1 61 40 LYS . 15378 1 62 41 THR . 15378 1 63 42 VAL . 15378 1 64 43 LYS . 15378 1 65 44 THR . 15378 1 66 45 HIS . 15378 1 67 46 VAL . 15378 1 68 47 SER . 15378 1 69 48 ASN . 15378 1 70 49 ILE . 15378 1 71 50 LEU . 15378 1 72 51 SER . 15378 1 73 52 LYS . 15378 1 74 53 LEU . 15378 1 75 54 GLU . 15378 1 76 55 VAL . 15378 1 77 56 GLN . 15378 1 78 57 ASP . 15378 1 79 58 ARG . 15378 1 80 59 THR . 15378 1 81 60 GLN . 15378 1 82 61 ALA . 15378 1 83 62 VAL . 15378 1 84 63 ILE . 15378 1 85 64 TYR . 15378 1 86 65 ALA . 15378 1 87 66 PHE . 15378 1 88 67 GLN . 15378 1 89 68 HIS . 15378 1 90 69 ASN . 15378 1 91 70 LEU . 15378 1 92 71 ILE . 15378 1 93 72 GLN . 15378 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 . GLY 1 1 15378 1 . SER 2 2 15378 1 . SER 3 3 15378 1 . HIS 4 4 15378 1 . HIS 5 5 15378 1 . HIS 6 6 15378 1 . HIS 7 7 15378 1 . HIS 8 8 15378 1 . HIS 9 9 15378 1 . SER 10 10 15378 1 . SER 11 11 15378 1 . GLY 12 12 15378 1 . LEU 13 13 15378 1 . VAL 14 14 15378 1 . PRO 15 15 15378 1 . ARG 16 16 15378 1 . GLY 17 17 15378 1 . SER 18 18 15378 1 . HIS 19 19 15378 1 . MET 20 20 15378 1 . LYS 21 21 15378 1 . LYS 22 22 15378 1 . ARG 23 23 15378 1 . ALA 24 24 15378 1 . GLU 25 25 15378 1 . LEU 26 26 15378 1 . GLU 27 27 15378 1 . LEU 28 28 15378 1 . TYR 29 29 15378 1 . GLU 30 30 15378 1 . MET 31 31 15378 1 . LEU 32 32 15378 1 . THR 33 33 15378 1 . GLU 34 34 15378 1 . ARG 35 35 15378 1 . GLU 36 36 15378 1 . MET 37 37 15378 1 . GLU 38 38 15378 1 . ILE 39 39 15378 1 . LEU 40 40 15378 1 . LEU 41 41 15378 1 . LEU 42 42 15378 1 . ILE 43 43 15378 1 . ALA 44 44 15378 1 . LYS 45 45 15378 1 . GLY 46 46 15378 1 . TYR 47 47 15378 1 . SER 48 48 15378 1 . ASN 49 49 15378 1 . GLN 50 50 15378 1 . GLU 51 51 15378 1 . ILE 52 52 15378 1 . ALA 53 53 15378 1 . SER 54 54 15378 1 . ALA 55 55 15378 1 . SER 56 56 15378 1 . HIS 57 57 15378 1 . ILE 58 58 15378 1 . THR 59 59 15378 1 . ILE 60 60 15378 1 . LYS 61 61 15378 1 . THR 62 62 15378 1 . VAL 63 63 15378 1 . LYS 64 64 15378 1 . THR 65 65 15378 1 . HIS 66 66 15378 1 . VAL 67 67 15378 1 . SER 68 68 15378 1 . ASN 69 69 15378 1 . ILE 70 70 15378 1 . LEU 71 71 15378 1 . SER 72 72 15378 1 . LYS 73 73 15378 1 . LEU 74 74 15378 1 . GLU 75 75 15378 1 . VAL 76 76 15378 1 . GLN 77 77 15378 1 . ASP 78 78 15378 1 . ARG 79 79 15378 1 . THR 80 80 15378 1 . GLN 81 81 15378 1 . ALA 82 82 15378 1 . VAL 83 83 15378 1 . ILE 84 84 15378 1 . TYR 85 85 15378 1 . ALA 86 86 15378 1 . PHE 87 87 15378 1 . GLN 88 88 15378 1 . HIS 89 89 15378 1 . ASN 90 90 15378 1 . LEU 91 91 15378 1 . ILE 92 92 15378 1 . GLN 93 93 15378 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 15378 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $VraR . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus Mu50 . . . . . . . . . . vraR . 15378 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 15378 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $VraR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21:DE3 . . . . . pET15b . . 'inserted into NdeI and BamHI restriction sites' 15378 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15378 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 VraR '[U-98% 15N]' . . 1 $VraR . . 0.3 . . mM . . . . 15378 1 2 NaCl . . . . . . . 750 . . mM . . . . 15378 1 3 H2O . . . . . . . 90 . . % . . . . 15378 1 4 D2O . . . . . . . 10 . . % . . . . 15378 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15378 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 VraR '[U-98% 13C; U-98% 15N]' . . 1 $VraR . . 0.3 . . mM . . . . 15378 2 2 NaCl . . . . . . . 750 . . mM . . . . 15378 2 3 H2O . . . . . . . 90 . . % . . . . 15378 2 4 D2O . . . . . . . 10 . . % . . . . 15378 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15378 _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' 750 . mM 15378 1 pH 7.8 . pH 15378 1 pressure 1 . atm 15378 1 temperature 308.15 . K 15378 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15378 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15378 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15378 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15378 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15378 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15378 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15378 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.17 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15378 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15378 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15378 _Software.ID 4 _Software.Name NMRView _Software.Version 5 _Software.Details custom loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15378 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15378 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15378 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with Gen3 salt tolerant cold probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model NMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15378 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian NMRS . 600 'with Gen3 salt tolerant cold probe' . . 15378 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 15378 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined from a combination of NOE distance restraints and backbone dihedral angle restraints' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 10 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 11 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15378 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15378 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15378 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15378 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15378 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_assignments_vrar _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assignments_vrar _Assigned_chem_shift_list.Entry_ID 15378 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15378 1 2 '2D 1H-13C HSQC' . . . 15378 1 5 '3D HNCACB' . . . 15378 1 6 '3D H(CCO)NH' . . . 15378 1 7 '3D HCCH-TOCSY' . . . 15378 1 10 '2D (HB)CB(CGCD)HD' . . . 15378 1 11 '2D (HB)CB(CGCDCE)HE' . . . 15378 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 28 28 LEU HA H 1 3.964 . . 1 . . . . 7 LEU HA . 15378 1 2 . 1 1 28 28 LEU HB2 H 1 1.683 . . 2 . . . . 7 LEU HB1 . 15378 1 3 . 1 1 28 28 LEU HB3 H 1 1.683 . . 2 . . . . 7 LEU HB2 . 15378 1 4 . 1 1 28 28 LEU HD11 H 1 0.946 . . 2 . . . . 7 LEU HD11 . 15378 1 5 . 1 1 28 28 LEU HD12 H 1 0.946 . . 2 . . . . 7 LEU HD11 . 15378 1 6 . 1 1 28 28 LEU HD13 H 1 0.946 . . 2 . . . . 7 LEU HD11 . 15378 1 7 . 1 1 28 28 LEU C C 13 179.421 . . 1 . . . . 7 LEU C . 15378 1 8 . 1 1 28 28 LEU CA C 13 57.839 . . 1 . . . . 7 LEU CA . 15378 1 9 . 1 1 28 28 LEU CB C 13 40.261 . . 1 . . . . 7 LEU CB . 15378 1 10 . 1 1 28 28 LEU CD1 C 13 25.869 . . 1 . . . . 7 LEU CD1 . 15378 1 11 . 1 1 29 29 TYR H H 1 7.239 . . 1 . . . . 8 TYR HN . 15378 1 12 . 1 1 29 29 TYR HA H 1 4.170 . . 1 . . . . 8 TYR HA . 15378 1 13 . 1 1 29 29 TYR HB2 H 1 2.030 . . 2 . . . . 8 TYR HB1 . 15378 1 14 . 1 1 29 29 TYR HB3 H 1 3.000 . . 2 . . . . 8 TYR HB2 . 15378 1 15 . 1 1 29 29 TYR HD1 H 1 7.135 . . 2 . . . . 8 TYR HD1 . 15378 1 16 . 1 1 29 29 TYR HE1 H 1 6.713 . . 2 . . . . 8 TYR HE1 . 15378 1 17 . 1 1 29 29 TYR C C 13 176.983 . . 1 . . . . 8 TYR C . 15378 1 18 . 1 1 29 29 TYR CA C 13 59.011 . . 1 . . . . 8 TYR CA . 15378 1 19 . 1 1 29 29 TYR CB C 13 36.745 . . 1 . . . . 8 TYR CB . 15378 1 20 . 1 1 29 29 TYR CE1 C 13 118.336 . . 2 . . . . 8 TYR CE1 . 15378 1 21 . 1 1 29 29 TYR N N 15 110.887 . . 1 . . . . 8 TYR N . 15378 1 22 . 1 1 30 30 GLU H H 1 7.327 . . 1 . . . . 9 GLU HN . 15378 1 23 . 1 1 30 30 GLU HA H 1 4.090 . . 1 . . . . 9 GLU HA . 15378 1 24 . 1 1 30 30 GLU HB2 H 1 2.014 . . 2 . . . . 9 GLU HB1 . 15378 1 25 . 1 1 30 30 GLU HB3 H 1 1.794 . . 2 . . . . 9 GLU HB2 . 15378 1 26 . 1 1 30 30 GLU C C 13 176.977 . . 1 . . . . 9 GLU C . 15378 1 27 . 1 1 30 30 GLU CA C 13 57.839 . . 1 . . . . 9 GLU CA . 15378 1 28 . 1 1 30 30 GLU CB C 13 29.714 . . 1 . . . . 9 GLU CB . 15378 1 29 . 1 1 30 30 GLU N N 15 121.965 . . 1 . . . . 9 GLU N . 15378 1 30 . 1 1 31 31 MET H H 1 7.618 . . 1 . . . . 10 MET HN . 15378 1 31 . 1 1 31 31 MET HA H 1 4.483 . . 1 . . . . 10 MET HA . 15378 1 32 . 1 1 31 31 MET HB2 H 1 2.661 . . 2 . . . . 10 MET HB1 . 15378 1 33 . 1 1 31 31 MET C C 13 177.701 . . 1 . . . . 10 MET C . 15378 1 34 . 1 1 31 31 MET CA C 13 55.495 . . 1 . . . . 10 MET CA . 15378 1 35 . 1 1 31 31 MET CB C 13 33.230 . . 1 . . . . 10 MET CB . 15378 1 36 . 1 1 31 31 MET N N 15 114.652 . . 1 . . . . 10 MET N . 15378 1 37 . 1 1 32 32 LEU H H 1 7.421 . . 1 . . . . 11 LEU HN . 15378 1 38 . 1 1 32 32 LEU HA H 1 4.560 . . 1 . . . . 11 LEU HA . 15378 1 39 . 1 1 32 32 LEU HB2 H 1 1.734 . . 2 . . . . 11 LEU HB1 . 15378 1 40 . 1 1 32 32 LEU HB3 H 1 2.030 . . 2 . . . . 11 LEU HB2 . 15378 1 41 . 1 1 32 32 LEU HD11 H 1 0.923 . . 4 . . . . 11 LEU HD11 . 15378 1 42 . 1 1 32 32 LEU HD12 H 1 0.923 . . 4 . . . . 11 LEU HD11 . 15378 1 43 . 1 1 32 32 LEU HD13 H 1 0.923 . . 4 . . . . 11 LEU HD11 . 15378 1 44 . 1 1 32 32 LEU HD21 H 1 0.920 . . 2 . . . . 11 LEU HD21 . 15378 1 45 . 1 1 32 32 LEU HD22 H 1 0.920 . . 2 . . . . 11 LEU HD21 . 15378 1 46 . 1 1 32 32 LEU HD23 H 1 0.920 . . 2 . . . . 11 LEU HD21 . 15378 1 47 . 1 1 32 32 LEU C C 13 178.091 . . 1 . . . . 11 LEU C . 15378 1 48 . 1 1 32 32 LEU CA C 13 55.495 . . 1 . . . . 11 LEU CA . 15378 1 49 . 1 1 32 32 LEU CB C 13 41.433 . . 1 . . . . 11 LEU CB . 15378 1 50 . 1 1 32 32 LEU CD1 C 13 27.370 . . 2 . . . . 11 LEU CD1 . 15378 1 51 . 1 1 32 32 LEU CD2 C 13 23.855 . . 2 . . . . 11 LEU CD2 . 15378 1 52 . 1 1 32 32 LEU N N 15 120.257 . . 1 . . . . 11 LEU N . 15378 1 53 . 1 1 33 33 THR H H 1 9.330 . . 1 . . . . 12 THR HN . 15378 1 54 . 1 1 33 33 THR HA H 1 4.330 . . 1 . . . . 12 THR HA . 15378 1 55 . 1 1 33 33 THR HG21 H 1 1.327 . . 1 . . . . 12 THR HG21 . 15378 1 56 . 1 1 33 33 THR HG22 H 1 1.327 . . 1 . . . . 12 THR HG21 . 15378 1 57 . 1 1 33 33 THR HG23 H 1 1.327 . . 1 . . . . 12 THR HG21 . 15378 1 58 . 1 1 33 33 THR CA C 13 61.354 . . 1 . . . . 12 THR CA . 15378 1 59 . 1 1 33 33 THR CB C 13 70.729 . . 1 . . . . 12 THR CB . 15378 1 60 . 1 1 33 33 THR CG2 C 13 21.841 . . 1 . . . . 12 THR CG2 . 15378 1 61 . 1 1 33 33 THR N N 15 115.165 . . 1 . . . . 12 THR N . 15378 1 62 . 1 1 35 35 ARG HA H 1 4.130 . . 1 . . . . 14 ARG HA . 15378 1 63 . 1 1 35 35 ARG HB2 H 1 1.575 . . 2 . . . . 14 ARG HB1 . 15378 1 64 . 1 1 35 35 ARG HB3 H 1 1.253 . . 2 . . . . 14 ARG HB2 . 15378 1 65 . 1 1 35 35 ARG HD2 H 1 3.091 . . 2 . . . . 14 ARG HD1 . 15378 1 66 . 1 1 35 35 ARG HD3 H 1 3.194 . . 2 . . . . 14 ARG HD2 . 15378 1 67 . 1 1 35 35 ARG HG2 H 1 1.912 . . 2 . . . . 14 ARG HG1 . 15378 1 68 . 1 1 35 35 ARG C C 13 178.328 . . 1 . . . . 14 ARG C . 15378 1 69 . 1 1 35 35 ARG CA C 13 57.839 . . 1 . . . . 14 ARG CA . 15378 1 70 . 1 1 35 35 ARG CB C 13 29.714 . . 1 . . . . 14 ARG CB . 15378 1 71 . 1 1 35 35 ARG CD C 13 42.605 . . 1 . . . . 14 ARG CD . 15378 1 72 . 1 1 35 35 ARG CG C 13 26.198 . . 1 . . . . 14 ARG CG . 15378 1 73 . 1 1 36 36 GLU H H 1 7.596 . . 1 . . . . 15 GLU HN . 15378 1 74 . 1 1 36 36 GLU HA H 1 3.558 . . 1 . . . . 15 GLU HA . 15378 1 75 . 1 1 36 36 GLU HB2 H 1 2.301 . . 2 . . . . 15 GLU HB1 . 15378 1 76 . 1 1 36 36 GLU HG2 H 1 2.301 . . 2 . . . . 15 GLU HG1 . 15378 1 77 . 1 1 36 36 GLU C C 13 178.285 . . 1 . . . . 15 GLU C . 15378 1 78 . 1 1 36 36 GLU CA C 13 59.011 . . 1 . . . . 15 GLU CA . 15378 1 79 . 1 1 36 36 GLU CB C 13 29.714 . . 1 . . . . 15 GLU CB . 15378 1 80 . 1 1 36 36 GLU CG C 13 37.917 . . 1 . . . . 15 GLU CG . 15378 1 81 . 1 1 36 36 GLU N N 15 118.429 . . 1 . . . . 15 GLU N . 15378 1 82 . 1 1 37 37 MET H H 1 8.655 . . 1 . . . . 16 MET HN . 15378 1 83 . 1 1 37 37 MET HA H 1 4.268 . . 1 . . . . 16 MET HA . 15378 1 84 . 1 1 37 37 MET HB2 H 1 2.716 . . 2 . . . . 16 MET HB1 . 15378 1 85 . 1 1 37 37 MET HB3 H 1 2.242 . . 2 . . . . 16 MET HB2 . 15378 1 86 . 1 1 37 37 MET C C 13 177.220 . . 1 . . . . 16 MET C . 15378 1 87 . 1 1 37 37 MET CA C 13 57.839 . . 1 . . . . 16 MET CA . 15378 1 88 . 1 1 37 37 MET CB C 13 30.886 . . 1 . . . . 16 MET CB . 15378 1 89 . 1 1 37 37 MET CG C 13 32.058 . . 1 . . . . 16 MET CG . 15378 1 90 . 1 1 37 37 MET N N 15 118.544 . . 1 . . . . 16 MET N . 15378 1 91 . 1 1 38 38 GLU H H 1 7.764 . . 1 . . . . 17 GLU HN . 15378 1 92 . 1 1 38 38 GLU HA H 1 4.004 . . 1 . . . . 17 GLU HA . 15378 1 93 . 1 1 38 38 GLU HB2 H 1 2.371 . . 2 . . . . 17 GLU HB1 . 15378 1 94 . 1 1 38 38 GLU HB3 H 1 1.829 . . 2 . . . . 17 GLU HB2 . 15378 1 95 . 1 1 38 38 GLU C C 13 179.570 . . 1 . . . . 17 GLU C . 15378 1 96 . 1 1 38 38 GLU CA C 13 59.011 . . 1 . . . . 17 GLU CA . 15378 1 97 . 1 1 38 38 GLU CB C 13 29.714 . . 1 . . . . 17 GLU CB . 15378 1 98 . 1 1 38 38 GLU CG C 13 36.745 . . 1 . . . . 17 GLU CG . 15378 1 99 . 1 1 38 38 GLU N N 15 118.479 . . 1 . . . . 17 GLU N . 15378 1 100 . 1 1 39 39 ILE H H 1 7.833 . . 1 . . . . 18 ILE HN . 15378 1 101 . 1 1 39 39 ILE HA H 1 3.556 . . 1 . . . . 18 ILE HA . 15378 1 102 . 1 1 39 39 ILE HB H 1 1.892 . . 1 . . . . 18 ILE HB . 15378 1 103 . 1 1 39 39 ILE HD11 H 1 0.545 . . 1 . . . . 18 ILE HD11 . 15378 1 104 . 1 1 39 39 ILE HD12 H 1 0.545 . . 1 . . . . 18 ILE HD11 . 15378 1 105 . 1 1 39 39 ILE HD13 H 1 0.545 . . 1 . . . . 18 ILE HD11 . 15378 1 106 . 1 1 39 39 ILE HG12 H 1 1.556 . . 1 . . . . 18 ILE HG11 . 15378 1 107 . 1 1 39 39 ILE HG13 H 1 1.048 . . 1 . . . . 18 ILE HG12 . 15378 1 108 . 1 1 39 39 ILE HG21 H 1 0.818 . . 2 . . . . 18 ILE HG21 . 15378 1 109 . 1 1 39 39 ILE HG22 H 1 0.818 . . 2 . . . . 18 ILE HG21 . 15378 1 110 . 1 1 39 39 ILE HG23 H 1 0.818 . . 2 . . . . 18 ILE HG21 . 15378 1 111 . 1 1 39 39 ILE CA C 13 64.870 . . 1 . . . . 18 ILE CA . 15378 1 112 . 1 1 39 39 ILE CB C 13 36.745 . . 1 . . . . 18 ILE CB . 15378 1 113 . 1 1 39 39 ILE CD1 C 13 12.865 . . 1 . . . . 18 ILE CD1 . 15378 1 114 . 1 1 39 39 ILE CG1 C 13 29.360 . . 2 . . . . 18 ILE CG1 . 15378 1 115 . 1 1 39 39 ILE CG2 C 13 17.114 . . 1 . . . . 18 ILE CG2 . 15378 1 116 . 1 1 39 39 ILE N N 15 118.469 . . 1 . . . . 18 ILE N . 15378 1 117 . 1 1 40 40 LEU H H 1 8.745 . . 1 . . . . 19 LEU HN . 15378 1 118 . 1 1 40 40 LEU HA H 1 3.810 . . 1 . . . . 19 LEU HA . 15378 1 119 . 1 1 40 40 LEU HB2 H 1 1.470 . . 2 . . . . 19 LEU HB1 . 15378 1 120 . 1 1 40 40 LEU HB3 H 1 1.710 . . 2 . . . . 19 LEU HB2 . 15378 1 121 . 1 1 40 40 LEU HD11 H 1 0.870 . . 2 . . . . 19 LEU HD11 . 15378 1 122 . 1 1 40 40 LEU HD12 H 1 0.870 . . 2 . . . . 19 LEU HD11 . 15378 1 123 . 1 1 40 40 LEU HD13 H 1 0.870 . . 2 . . . . 19 LEU HD11 . 15378 1 124 . 1 1 40 40 LEU HD21 H 1 0.893 . . 2 . . . . 19 LEU HD21 . 15378 1 125 . 1 1 40 40 LEU HD22 H 1 0.893 . . 2 . . . . 19 LEU HD21 . 15378 1 126 . 1 1 40 40 LEU HD23 H 1 0.893 . . 2 . . . . 19 LEU HD21 . 15378 1 127 . 1 1 40 40 LEU C C 13 177.760 . . 1 . . . . 19 LEU C . 15378 1 128 . 1 1 40 40 LEU CA C 13 57.839 . . 1 . . . . 19 LEU CA . 15378 1 129 . 1 1 40 40 LEU CB C 13 41.433 . . 1 . . . . 19 LEU CB . 15378 1 130 . 1 1 40 40 LEU CD1 C 13 22.420 . . 1 . . . . 19 LEU CD1 . 15378 1 131 . 1 1 40 40 LEU CD2 C 13 26.652 . . 1 . . . . 19 LEU CD2 . 15378 1 132 . 1 1 40 40 LEU N N 15 122.856 . . 1 . . . . 19 LEU N . 15378 1 133 . 1 1 41 41 LEU H H 1 8.024 . . 1 . . . . 20 LEU HN . 15378 1 134 . 1 1 41 41 LEU HA H 1 3.813 . . 1 . . . . 20 LEU HA . 15378 1 135 . 1 1 41 41 LEU HB2 H 1 1.362 . . 2 . . . . 20 LEU HB1 . 15378 1 136 . 1 1 41 41 LEU HB3 H 1 1.838 . . 2 . . . . 20 LEU HB2 . 15378 1 137 . 1 1 41 41 LEU HD11 H 1 0.688 . . 2 . . . . 20 LEU HD11 . 15378 1 138 . 1 1 41 41 LEU HD12 H 1 0.688 . . 2 . . . . 20 LEU HD11 . 15378 1 139 . 1 1 41 41 LEU HD13 H 1 0.688 . . 2 . . . . 20 LEU HD11 . 15378 1 140 . 1 1 41 41 LEU HD21 H 1 0.847 . . 2 . . . . 20 LEU HD21 . 15378 1 141 . 1 1 41 41 LEU HD22 H 1 0.847 . . 2 . . . . 20 LEU HD21 . 15378 1 142 . 1 1 41 41 LEU HD23 H 1 0.847 . . 2 . . . . 20 LEU HD21 . 15378 1 143 . 1 1 41 41 LEU C C 13 179.171 . . 1 . . . . 20 LEU C . 15378 1 144 . 1 1 41 41 LEU CA C 13 57.839 . . 1 . . . . 20 LEU CA . 15378 1 145 . 1 1 41 41 LEU CB C 13 40.261 . . 1 . . . . 20 LEU CB . 15378 1 146 . 1 1 41 41 LEU CD1 C 13 22.859 . . 1 . . . . 20 LEU CD1 . 15378 1 147 . 1 1 41 41 LEU CD2 C 13 24.762 . . 1 . . . . 20 LEU CD2 . 15378 1 148 . 1 1 41 41 LEU N N 15 117.335 . . 1 . . . . 20 LEU N . 15378 1 149 . 1 1 42 42 LEU H H 1 7.405 . . 1 . . . . 21 LEU HN . 15378 1 150 . 1 1 42 42 LEU HA H 1 3.879 . . 1 . . . . 21 LEU HA . 15378 1 151 . 1 1 42 42 LEU HB2 H 1 1.938 . . 2 . . . . 21 LEU HB1 . 15378 1 152 . 1 1 42 42 LEU HB3 H 1 1.938 . . 2 . . . . 21 LEU HB2 . 15378 1 153 . 1 1 42 42 LEU HD11 H 1 0.729 . . 2 . . . . 21 LEU HD11 . 15378 1 154 . 1 1 42 42 LEU HD12 H 1 0.729 . . 2 . . . . 21 LEU HD11 . 15378 1 155 . 1 1 42 42 LEU HD13 H 1 0.729 . . 2 . . . . 21 LEU HD11 . 15378 1 156 . 1 1 42 42 LEU HD21 H 1 0.348 . . 2 . . . . 21 LEU HD21 . 15378 1 157 . 1 1 42 42 LEU HD22 H 1 0.348 . . 2 . . . . 21 LEU HD21 . 15378 1 158 . 1 1 42 42 LEU HD23 H 1 0.348 . . 2 . . . . 21 LEU HD21 . 15378 1 159 . 1 1 42 42 LEU C C 13 180.255 . . 1 . . . . 21 LEU C . 15378 1 160 . 1 1 42 42 LEU CA C 13 57.839 . . 1 . . . . 21 LEU CA . 15378 1 161 . 1 1 42 42 LEU CB C 13 41.433 . . 1 . . . . 21 LEU CB . 15378 1 162 . 1 1 42 42 LEU CD1 C 13 26.399 . . 1 . . . . 21 LEU CD1 . 15378 1 163 . 1 1 42 42 LEU CD2 C 13 21.279 . . 2 . . . . 21 LEU CD2 . 15378 1 164 . 1 1 42 42 LEU N N 15 117.663 . . 1 . . . . 21 LEU N . 15378 1 165 . 1 1 43 43 ILE H H 1 8.785 . . 1 . . . . 22 ILE HN . 15378 1 166 . 1 1 43 43 ILE HA H 1 3.762 . . 1 . . . . 22 ILE HA . 15378 1 167 . 1 1 43 43 ILE HB H 1 2.184 . . 1 . . . . 22 ILE HB . 15378 1 168 . 1 1 43 43 ILE HD11 H 1 0.791 . . 1 . . . . 22 ILE HD11 . 15378 1 169 . 1 1 43 43 ILE HD12 H 1 0.791 . . 1 . . . . 22 ILE HD11 . 15378 1 170 . 1 1 43 43 ILE HD13 H 1 0.791 . . 1 . . . . 22 ILE HD11 . 15378 1 171 . 1 1 43 43 ILE HG21 H 1 0.851 . . 4 . . . . 22 ILE HG21 . 15378 1 172 . 1 1 43 43 ILE HG22 H 1 0.851 . . 4 . . . . 22 ILE HG21 . 15378 1 173 . 1 1 43 43 ILE HG23 H 1 0.851 . . 4 . . . . 22 ILE HG21 . 15378 1 174 . 1 1 43 43 ILE C C 13 180.956 . . 1 . . . . 22 ILE C . 15378 1 175 . 1 1 43 43 ILE CA C 13 66.042 . . 1 . . . . 22 ILE CA . 15378 1 176 . 1 1 43 43 ILE CB C 13 37.917 . . 1 . . . . 22 ILE CB . 15378 1 177 . 1 1 43 43 ILE CD1 C 13 14.395 . . 1 . . . . 22 ILE CD1 . 15378 1 178 . 1 1 43 43 ILE CG1 C 13 28.510 . . 2 . . . . 22 ILE CG1 . 15378 1 179 . 1 1 43 43 ILE CG2 C 13 17.280 . . 2 . . . . 22 ILE CG2 . 15378 1 180 . 1 1 43 43 ILE N N 15 122.200 . . 1 . . . . 22 ILE N . 15378 1 181 . 1 1 44 44 ALA H H 1 8.544 . . 1 . . . . 23 ALA HN . 15378 1 182 . 1 1 44 44 ALA HA H 1 4.265 . . 1 . . . . 23 ALA HA . 15378 1 183 . 1 1 44 44 ALA HB1 H 1 1.370 . . 1 . . . . 23 ALA HB1 . 15378 1 184 . 1 1 44 44 ALA HB2 H 1 1.370 . . 1 . . . . 23 ALA HB1 . 15378 1 185 . 1 1 44 44 ALA HB3 H 1 1.370 . . 1 . . . . 23 ALA HB1 . 15378 1 186 . 1 1 44 44 ALA C C 13 177.248 . . 1 . . . . 23 ALA C . 15378 1 187 . 1 1 44 44 ALA CA C 13 54.323 . . 1 . . . . 23 ALA CA . 15378 1 188 . 1 1 44 44 ALA CB C 13 18.138 . . 1 . . . . 23 ALA CB . 15378 1 189 . 1 1 44 44 ALA N N 15 122.458 . . 1 . . . . 23 ALA N . 15378 1 190 . 1 1 45 45 LYS H H 1 7.455 . . 1 . . . . 24 LYS HN . 15378 1 191 . 1 1 45 45 LYS HA H 1 4.378 . . 1 . . . . 24 LYS HA . 15378 1 192 . 1 1 45 45 LYS HB2 H 1 1.798 . . 2 . . . . 24 LYS HB1 . 15378 1 193 . 1 1 45 45 LYS HB3 H 1 1.798 . . 2 . . . . 24 LYS HB2 . 15378 1 194 . 1 1 45 45 LYS HD2 H 1 2.120 . . 2 . . . . 24 LYS HD1 . 15378 1 195 . 1 1 45 45 LYS HE2 H 1 2.958 . . 2 . . . . 24 LYS HE1 . 15378 1 196 . 1 1 45 45 LYS HG2 H 1 1.612 . . 2 . . . . 24 LYS HG1 . 15378 1 197 . 1 1 45 45 LYS C C 13 177.093 . . 1 . . . . 24 LYS C . 15378 1 198 . 1 1 45 45 LYS CA C 13 56.667 . . 1 . . . . 24 LYS CA . 15378 1 199 . 1 1 45 45 LYS CB C 13 33.230 . . 1 . . . . 24 LYS CB . 15378 1 200 . 1 1 45 45 LYS CD C 13 29.714 . . 1 . . . . 24 LYS CD . 15378 1 201 . 1 1 45 45 LYS CE C 13 42.605 . . 1 . . . . 24 LYS CE . 15378 1 202 . 1 1 45 45 LYS CG C 13 26.198 . . 1 . . . . 24 LYS CG . 15378 1 203 . 1 1 45 45 LYS N N 15 116.124 . . 1 . . . . 24 LYS N . 15378 1 204 . 1 1 46 46 GLY H H 1 8.170 . . 1 . . . . 25 GLY HN . 15378 1 205 . 1 1 46 46 GLY HA2 H 1 4.348 . . 2 . . . . 25 GLY HA1 . 15378 1 206 . 1 1 46 46 GLY HA3 H 1 3.739 . . 2 . . . . 25 GLY HA2 . 15378 1 207 . 1 1 46 46 GLY C C 13 174.928 . . 1 . . . . 25 GLY C . 15378 1 208 . 1 1 46 46 GLY CA C 13 44.948 . . 1 . . . . 25 GLY CA . 15378 1 209 . 1 1 46 46 GLY N N 15 107.382 . . 1 . . . . 25 GLY N . 15378 1 210 . 1 1 47 47 TYR H H 1 7.873 . . 1 . . . . 26 TYR HN . 15378 1 211 . 1 1 47 47 TYR HA H 1 3.770 . . 1 . . . . 26 TYR HA . 15378 1 212 . 1 1 47 47 TYR HB2 H 1 2.730 . . 2 . . . . 26 TYR HB1 . 15378 1 213 . 1 1 47 47 TYR HB3 H 1 3.010 . . 2 . . . . 26 TYR HB2 . 15378 1 214 . 1 1 47 47 TYR HD1 H 1 7.277 . . 2 . . . . 26 TYR HD1 . 15378 1 215 . 1 1 47 47 TYR HE1 H 1 6.914 . . 2 . . . . 26 TYR HE1 . 15378 1 216 . 1 1 47 47 TYR C C 13 176.968 . . 1 . . . . 26 TYR C . 15378 1 217 . 1 1 47 47 TYR CA C 13 57.839 . . 1 . . . . 26 TYR CA . 15378 1 218 . 1 1 47 47 TYR CB C 13 37.917 . . 1 . . . . 26 TYR CB . 15378 1 219 . 1 1 47 47 TYR CE1 C 13 119.197 . . 2 . . . . 26 TYR CE1 . 15378 1 220 . 1 1 47 47 TYR N N 15 120.795 . . 1 . . . . 26 TYR N . 15378 1 221 . 1 1 48 48 SER H H 1 9.450 . . 1 . . . . 27 SER HN . 15378 1 222 . 1 1 48 48 SER HA H 1 4.390 . . 1 . . . . 27 SER HA . 15378 1 223 . 1 1 48 48 SER CA C 13 56.667 . . 1 . . . . 27 SER CA . 15378 1 224 . 1 1 48 48 SER CB C 13 66.042 . . 1 . . . . 27 SER CB . 15378 1 225 . 1 1 48 48 SER N N 15 120.033 . . 1 . . . . 27 SER N . 15378 1 226 . 1 1 49 49 ASN CA C 13 59.011 . . 1 . . . . 28 ASN CA . 15378 1 227 . 1 1 50 50 GLN HA H 1 3.891 . . 1 . . . . 29 GLN HA . 15378 1 228 . 1 1 50 50 GLN HB2 H 1 2.506 . . 2 . . . . 29 GLN HB1 . 15378 1 229 . 1 1 50 50 GLN C C 13 177.918 . . 1 . . . . 29 GLN C . 15378 1 230 . 1 1 50 50 GLN CG C 13 34.401 . . 1 . . . . 29 GLN CG . 15378 1 231 . 1 1 51 51 GLU H H 1 7.909 . . 1 . . . . 30 GLU HN . 15378 1 232 . 1 1 51 51 GLU HA H 1 3.858 . . 1 . . . . 30 GLU HA . 15378 1 233 . 1 1 51 51 GLU HB2 H 1 2.108 . . 2 . . . . 30 GLU HB1 . 15378 1 234 . 1 1 51 51 GLU HB3 H 1 2.181 . . 2 . . . . 30 GLU HB2 . 15378 1 235 . 1 1 51 51 GLU C C 13 180.109 . . 1 . . . . 30 GLU C . 15378 1 236 . 1 1 51 51 GLU CA C 13 59.011 . . 1 . . . . 30 GLU CA . 15378 1 237 . 1 1 51 51 GLU CB C 13 29.714 . . 1 . . . . 30 GLU CB . 15378 1 238 . 1 1 51 51 GLU CG C 13 37.917 . . 1 . . . . 30 GLU CG . 15378 1 239 . 1 1 51 51 GLU N N 15 117.833 . . 1 . . . . 30 GLU N . 15378 1 240 . 1 1 52 52 ILE H H 1 8.647 . . 1 . . . . 31 ILE HN . 15378 1 241 . 1 1 52 52 ILE HA H 1 3.555 . . 1 . . . . 31 ILE HA . 15378 1 242 . 1 1 52 52 ILE HB H 1 2.013 . . 1 . . . . 31 ILE HB . 15378 1 243 . 1 1 52 52 ILE HD11 H 1 0.719 . . 1 . . . . 31 ILE HD11 . 15378 1 244 . 1 1 52 52 ILE HD12 H 1 0.719 . . 1 . . . . 31 ILE HD11 . 15378 1 245 . 1 1 52 52 ILE HD13 H 1 0.719 . . 1 . . . . 31 ILE HD11 . 15378 1 246 . 1 1 52 52 ILE HG12 H 1 0.719 . . 1 . . . . 31 ILE HG11 . 15378 1 247 . 1 1 52 52 ILE HG13 H 1 0.719 . . 1 . . . . 31 ILE HG12 . 15378 1 248 . 1 1 52 52 ILE HG21 H 1 0.860 . . 2 . . . . 31 ILE HG21 . 15378 1 249 . 1 1 52 52 ILE HG22 H 1 0.860 . . 2 . . . . 31 ILE HG21 . 15378 1 250 . 1 1 52 52 ILE HG23 H 1 0.860 . . 2 . . . . 31 ILE HG21 . 15378 1 251 . 1 1 52 52 ILE C C 13 177.836 . . 1 . . . . 31 ILE C . 15378 1 252 . 1 1 52 52 ILE CA C 13 66.042 . . 1 . . . . 31 ILE CA . 15378 1 253 . 1 1 52 52 ILE CB C 13 37.917 . . 1 . . . . 31 ILE CB . 15378 1 254 . 1 1 52 52 ILE CD1 C 13 13.934 . . 1 . . . . 31 ILE CD1 . 15378 1 255 . 1 1 52 52 ILE CG1 C 13 29.860 . . 2 . . . . 31 ILE CG1 . 15378 1 256 . 1 1 52 52 ILE CG2 C 13 18.521 . . 1 . . . . 31 ILE CG2 . 15378 1 257 . 1 1 52 52 ILE N N 15 121.388 . . 1 . . . . 31 ILE N . 15378 1 258 . 1 1 53 53 ALA H H 1 8.391 . . 1 . . . . 32 ALA HN . 15378 1 259 . 1 1 53 53 ALA HA H 1 3.788 . . 1 . . . . 32 ALA HA . 15378 1 260 . 1 1 53 53 ALA HB1 H 1 1.536 . . 1 . . . . 32 ALA HB1 . 15378 1 261 . 1 1 53 53 ALA HB2 H 1 1.536 . . 1 . . . . 32 ALA HB1 . 15378 1 262 . 1 1 53 53 ALA HB3 H 1 1.536 . . 1 . . . . 32 ALA HB1 . 15378 1 263 . 1 1 53 53 ALA C C 13 179.667 . . 1 . . . . 32 ALA C . 15378 1 264 . 1 1 53 53 ALA CA C 13 55.495 . . 1 . . . . 32 ALA CA . 15378 1 265 . 1 1 53 53 ALA CB C 13 17.820 . . 1 . . . . 32 ALA CB . 15378 1 266 . 1 1 53 53 ALA N N 15 124.472 . . 1 . . . . 32 ALA N . 15378 1 267 . 1 1 54 54 SER H H 1 7.992 . . 1 . . . . 33 SER HN . 15378 1 268 . 1 1 54 54 SER HA H 1 4.215 . . 1 . . . . 33 SER HA . 15378 1 269 . 1 1 54 54 SER HB2 H 1 3.947 . . 2 . . . . 33 SER HB1 . 15378 1 270 . 1 1 54 54 SER HB3 H 1 3.947 . . 2 . . . . 33 SER HB2 . 15378 1 271 . 1 1 54 54 SER C C 13 176.791 . . 1 . . . . 33 SER C . 15378 1 272 . 1 1 54 54 SER CA C 13 61.354 . . 1 . . . . 33 SER CA . 15378 1 273 . 1 1 54 54 SER CB C 13 63.698 . . 1 . . . . 33 SER CB . 15378 1 274 . 1 1 54 54 SER N N 15 111.336 . . 1 . . . . 33 SER N . 15378 1 275 . 1 1 55 55 ALA H H 1 7.926 . . 1 . . . . 34 ALA HN . 15378 1 276 . 1 1 55 55 ALA HA H 1 4.166 . . 1 . . . . 34 ALA HA . 15378 1 277 . 1 1 55 55 ALA HB1 H 1 1.510 . . 1 . . . . 34 ALA HB1 . 15378 1 278 . 1 1 55 55 ALA HB2 H 1 1.510 . . 1 . . . . 34 ALA HB1 . 15378 1 279 . 1 1 55 55 ALA HB3 H 1 1.510 . . 1 . . . . 34 ALA HB1 . 15378 1 280 . 1 1 55 55 ALA C C 13 179.055 . . 1 . . . . 34 ALA C . 15378 1 281 . 1 1 55 55 ALA CA C 13 54.323 . . 1 . . . . 34 ALA CA . 15378 1 282 . 1 1 55 55 ALA CB C 13 18.973 . . 1 . . . . 34 ALA CB . 15378 1 283 . 1 1 55 55 ALA N N 15 121.962 . . 1 . . . . 34 ALA N . 15378 1 284 . 1 1 56 56 SER H H 1 7.893 . . 1 . . . . 35 SER HN . 15378 1 285 . 1 1 56 56 SER CA C 13 60.183 . . 1 . . . . 35 SER CA . 15378 1 286 . 1 1 56 56 SER N N 15 109.714 . . 1 . . . . 35 SER N . 15378 1 287 . 1 1 57 57 HIS HA H 1 4.290 . . 1 . . . . 36 HIS HA . 15378 1 288 . 1 1 57 57 HIS HB2 H 1 3.780 . . 2 . . . . 36 HIS HB2 . 15378 1 289 . 1 1 57 57 HIS C C 13 174.770 . . 1 . . . . 36 HIS C . 15378 1 290 . 1 1 57 57 HIS CA C 13 57.839 . . 1 . . . . 36 HIS CA . 15378 1 291 . 1 1 57 57 HIS CB C 13 27.370 . . 1 . . . . 36 HIS CB . 15378 1 292 . 1 1 58 58 ILE H H 1 7.905 . . 1 . . . . 37 ILE HN . 15378 1 293 . 1 1 58 58 ILE HA H 1 4.910 . . 1 . . . . 37 ILE HA . 15378 1 294 . 1 1 58 58 ILE HB H 1 2.052 . . 1 . . . . 37 ILE HB . 15378 1 295 . 1 1 58 58 ILE HD11 H 1 0.792 . . 1 . . . . 37 ILE HD11 . 15378 1 296 . 1 1 58 58 ILE HD12 H 1 0.792 . . 1 . . . . 37 ILE HD11 . 15378 1 297 . 1 1 58 58 ILE HD13 H 1 0.792 . . 1 . . . . 37 ILE HD11 . 15378 1 298 . 1 1 58 58 ILE HG21 H 1 1.051 . . 2 . . . . 37 ILE HG21 . 15378 1 299 . 1 1 58 58 ILE HG22 H 1 1.051 . . 2 . . . . 37 ILE HG21 . 15378 1 300 . 1 1 58 58 ILE HG23 H 1 1.051 . . 2 . . . . 37 ILE HG21 . 15378 1 301 . 1 1 58 58 ILE C C 13 175.081 . . 1 . . . . 37 ILE C . 15378 1 302 . 1 1 58 58 ILE CA C 13 59.011 . . 1 . . . . 37 ILE CA . 15378 1 303 . 1 1 58 58 ILE CB C 13 41.433 . . 1 . . . . 37 ILE CB . 15378 1 304 . 1 1 58 58 ILE CD1 C 13 13.894 . . 1 . . . . 37 ILE CD1 . 15378 1 305 . 1 1 58 58 ILE CG1 C 13 25.026 . . 2 . . . . 37 ILE CG1 . 15378 1 306 . 1 1 58 58 ILE CG2 C 13 18.341 . . 1 . . . . 37 ILE CG2 . 15378 1 307 . 1 1 58 58 ILE N N 15 112.790 . . 1 . . . . 37 ILE N . 15378 1 308 . 1 1 59 59 THR H H 1 8.148 . . 1 . . . . 38 THR HN . 15378 1 309 . 1 1 59 59 THR HA H 1 4.510 . . 1 . . . . 38 THR HA . 15378 1 310 . 1 1 59 59 THR HB H 1 4.350 . . 1 . . . . 38 THR HB . 15378 1 311 . 1 1 59 59 THR HG21 H 1 1.424 . . 1 . . . . 38 THR HG21 . 15378 1 312 . 1 1 59 59 THR HG22 H 1 1.424 . . 1 . . . . 38 THR HG21 . 15378 1 313 . 1 1 59 59 THR HG23 H 1 1.424 . . 1 . . . . 38 THR HG21 . 15378 1 314 . 1 1 59 59 THR CA C 13 60.183 . . 1 . . . . 38 THR CA . 15378 1 315 . 1 1 59 59 THR CB C 13 70.729 . . 1 . . . . 38 THR CB . 15378 1 316 . 1 1 59 59 THR CG2 C 13 22.027 . . 1 . . . . 38 THR CG2 . 15378 1 317 . 1 1 59 59 THR N N 15 109.533 . . 1 . . . . 38 THR N . 15378 1 318 . 1 1 60 60 ILE HD11 H 1 0.926 . . 1 . . . . 39 ILE HD11 . 15378 1 319 . 1 1 60 60 ILE HD12 H 1 0.926 . . 1 . . . . 39 ILE HD11 . 15378 1 320 . 1 1 60 60 ILE HD13 H 1 0.926 . . 1 . . . . 39 ILE HD11 . 15378 1 321 . 1 1 60 60 ILE HG21 H 1 1.009 . . 4 . . . . 39 ILE HG21 . 15378 1 322 . 1 1 60 60 ILE HG22 H 1 1.009 . . 4 . . . . 39 ILE HG21 . 15378 1 323 . 1 1 60 60 ILE HG23 H 1 1.009 . . 4 . . . . 39 ILE HG21 . 15378 1 324 . 1 1 60 60 ILE CD1 C 13 13.413 . . 1 . . . . 39 ILE CD1 . 15378 1 325 . 1 1 60 60 ILE CG2 C 13 17.904 . . 2 . . . . 39 ILE CG2 . 15378 1 326 . 1 1 61 61 LYS HA H 1 3.365 . . 1 . . . . 40 LYS HA . 15378 1 327 . 1 1 62 62 THR HA H 1 4.400 . . 1 . . . . 41 THR HA . 15378 1 328 . 1 1 62 62 THR HB H 1 3.913 . . 1 . . . . 41 THR HB . 15378 1 329 . 1 1 62 62 THR HG21 H 1 1.235 . . 1 . . . . 41 THR HG21 . 15378 1 330 . 1 1 62 62 THR HG22 H 1 1.235 . . 1 . . . . 41 THR HG21 . 15378 1 331 . 1 1 62 62 THR HG23 H 1 1.235 . . 1 . . . . 41 THR HG21 . 15378 1 332 . 1 1 62 62 THR C C 13 176.353 . . 1 . . . . 41 THR C . 15378 1 333 . 1 1 62 62 THR CB C 13 67.214 . . 1 . . . . 41 THR CB . 15378 1 334 . 1 1 62 62 THR CG2 C 13 23.234 . . 1 . . . . 41 THR CG2 . 15378 1 335 . 1 1 63 63 VAL H H 1 8.304 . . 1 . . . . 42 VAL HN . 15378 1 336 . 1 1 63 63 VAL HA H 1 3.420 . . 1 . . . . 42 VAL HA . 15378 1 337 . 1 1 63 63 VAL HB H 1 2.410 . . 1 . . . . 42 VAL HB . 15378 1 338 . 1 1 63 63 VAL HG11 H 1 1.044 . . 2 . . . . 42 VAL HG11 . 15378 1 339 . 1 1 63 63 VAL HG12 H 1 1.044 . . 2 . . . . 42 VAL HG11 . 15378 1 340 . 1 1 63 63 VAL HG13 H 1 1.044 . . 2 . . . . 42 VAL HG11 . 15378 1 341 . 1 1 63 63 VAL HG21 H 1 0.953 . . 2 . . . . 42 VAL HG21 . 15378 1 342 . 1 1 63 63 VAL HG22 H 1 0.953 . . 2 . . . . 42 VAL HG21 . 15378 1 343 . 1 1 63 63 VAL HG23 H 1 0.953 . . 2 . . . . 42 VAL HG21 . 15378 1 344 . 1 1 63 63 VAL C C 13 177.391 . . 1 . . . . 42 VAL C . 15378 1 345 . 1 1 63 63 VAL CA C 13 68.386 . . 1 . . . . 42 VAL CA . 15378 1 346 . 1 1 63 63 VAL CB C 13 32.058 . . 1 . . . . 42 VAL CB . 15378 1 347 . 1 1 63 63 VAL CG1 C 13 23.748 . . 1 . . . . 42 VAL CG1 . 15378 1 348 . 1 1 63 63 VAL CG2 C 13 21.579 . . 1 . . . . 42 VAL CG2 . 15378 1 349 . 1 1 63 63 VAL N N 15 122.358 . . 1 . . . . 42 VAL N . 15378 1 350 . 1 1 64 64 LYS H H 1 8.500 . . 1 . . . . 43 LYS HN . 15378 1 351 . 1 1 64 64 LYS HA H 1 3.824 . . 1 . . . . 43 LYS HA . 15378 1 352 . 1 1 64 64 LYS HB2 H 1 1.451 . . 2 . . . . 43 LYS HB1 . 15378 1 353 . 1 1 64 64 LYS HD2 H 1 1.964 . . 2 . . . . 43 LYS HD1 . 15378 1 354 . 1 1 64 64 LYS HE2 H 1 3.007 . . 2 . . . . 43 LYS HE1 . 15378 1 355 . 1 1 64 64 LYS HG2 H 1 1.745 . . 2 . . . . 43 LYS HG1 . 15378 1 356 . 1 1 64 64 LYS C C 13 179.648 . . 1 . . . . 43 LYS C . 15378 1 357 . 1 1 64 64 LYS CA C 13 61.354 . . 1 . . . . 43 LYS CA . 15378 1 358 . 1 1 64 64 LYS CB C 13 32.058 . . 1 . . . . 43 LYS CB . 15378 1 359 . 1 1 64 64 LYS CD C 13 26.198 . . 1 . . . . 43 LYS CD . 15378 1 360 . 1 1 64 64 LYS N N 15 117.819 . . 1 . . . . 43 LYS N . 15378 1 361 . 1 1 65 65 THR H H 1 7.888 . . 1 . . . . 44 THR HN . 15378 1 362 . 1 1 65 65 THR HA H 1 4.216 . . 1 . . . . 44 THR HA . 15378 1 363 . 1 1 65 65 THR HB H 1 3.954 . . 1 . . . . 44 THR HB . 15378 1 364 . 1 1 65 65 THR HG21 H 1 1.137 . . 1 . . . . 44 THR HG21 . 15378 1 365 . 1 1 65 65 THR HG22 H 1 1.137 . . 1 . . . . 44 THR HG21 . 15378 1 366 . 1 1 65 65 THR HG23 H 1 1.137 . . 1 . . . . 44 THR HG21 . 15378 1 367 . 1 1 65 65 THR C C 13 176.174 . . 1 . . . . 44 THR C . 15378 1 368 . 1 1 65 65 THR CA C 13 66.042 . . 1 . . . . 44 THR CA . 15378 1 369 . 1 1 65 65 THR CB C 13 68.386 . . 1 . . . . 44 THR CB . 15378 1 370 . 1 1 65 65 THR CG2 C 13 21.690 . . 1 . . . . 44 THR CG2 . 15378 1 371 . 1 1 65 65 THR N N 15 118.064 . . 1 . . . . 44 THR N . 15378 1 372 . 1 1 66 66 HIS H H 1 8.125 . . 1 . . . . 45 HIS HN . 15378 1 373 . 1 1 66 66 HIS HA H 1 4.750 . . 1 . . . . 45 HIS HA . 15378 1 374 . 1 1 66 66 HIS HB2 H 1 3.360 . . 2 . . . . 45 HIS HB1 . 15378 1 375 . 1 1 66 66 HIS HB3 H 1 2.790 . . 2 . . . . 45 HIS HB2 . 15378 1 376 . 1 1 66 66 HIS C C 13 178.526 . . 1 . . . . 45 HIS C . 15378 1 377 . 1 1 66 66 HIS CA C 13 60.183 . . 1 . . . . 45 HIS CA . 15378 1 378 . 1 1 66 66 HIS CB C 13 30.886 . . 1 . . . . 45 HIS CB . 15378 1 379 . 1 1 66 66 HIS N N 15 120.569 . . 1 . . . . 45 HIS N . 15378 1 380 . 1 1 67 67 VAL H H 1 9.092 . . 1 . . . . 46 VAL HN . 15378 1 381 . 1 1 67 67 VAL HA H 1 3.462 . . 1 . . . . 46 VAL HA . 15378 1 382 . 1 1 67 67 VAL HB H 1 2.067 . . 1 . . . . 46 VAL HB . 15378 1 383 . 1 1 67 67 VAL HG11 H 1 1.049 . . 4 . . . . 46 VAL HG11 . 15378 1 384 . 1 1 67 67 VAL HG12 H 1 1.049 . . 4 . . . . 46 VAL HG11 . 15378 1 385 . 1 1 67 67 VAL HG13 H 1 1.049 . . 4 . . . . 46 VAL HG11 . 15378 1 386 . 1 1 67 67 VAL HG21 H 1 0.919 . . 2 . . . . 46 VAL HG21 . 15378 1 387 . 1 1 67 67 VAL HG22 H 1 0.919 . . 2 . . . . 46 VAL HG21 . 15378 1 388 . 1 1 67 67 VAL HG23 H 1 0.919 . . 2 . . . . 46 VAL HG21 . 15378 1 389 . 1 1 67 67 VAL C C 13 177.341 . . 1 . . . . 46 VAL C . 15378 1 390 . 1 1 67 67 VAL CA C 13 68.386 . . 1 . . . . 46 VAL CA . 15378 1 391 . 1 1 67 67 VAL CB C 13 32.058 . . 1 . . . . 46 VAL CB . 15378 1 392 . 1 1 67 67 VAL CG1 C 13 23.124 . . 2 . . . . 46 VAL CG1 . 15378 1 393 . 1 1 67 67 VAL CG2 C 13 21.120 . . 1 . . . . 46 VAL CG2 . 15378 1 394 . 1 1 67 67 VAL N N 15 118.735 . . 1 . . . . 46 VAL N . 15378 1 395 . 1 1 68 68 SER H H 1 8.094 . . 1 . . . . 47 SER HN . 15378 1 396 . 1 1 68 68 SER HA H 1 4.128 . . 1 . . . . 47 SER HA . 15378 1 397 . 1 1 68 68 SER C C 13 177.404 . . 1 . . . . 47 SER C . 15378 1 398 . 1 1 68 68 SER CA C 13 62.526 . . 1 . . . . 47 SER CA . 15378 1 399 . 1 1 68 68 SER CB C 13 68.386 . . 1 . . . . 47 SER CB . 15378 1 400 . 1 1 68 68 SER N N 15 113.950 . . 1 . . . . 47 SER N . 15378 1 401 . 1 1 69 69 ASN H H 1 8.052 . . 1 . . . . 48 ASN HN . 15378 1 402 . 1 1 69 69 ASN HA H 1 4.593 . . 1 . . . . 48 ASN HA . 15378 1 403 . 1 1 69 69 ASN HB2 H 1 2.736 . . 2 . . . . 48 ASN HB1 . 15378 1 404 . 1 1 69 69 ASN HB3 H 1 3.235 . . 2 . . . . 48 ASN HB2 . 15378 1 405 . 1 1 69 69 ASN C C 13 177.575 . . 1 . . . . 48 ASN C . 15378 1 406 . 1 1 69 69 ASN CA C 13 55.495 . . 1 . . . . 48 ASN CA . 15378 1 407 . 1 1 69 69 ASN CB C 13 37.917 . . 1 . . . . 48 ASN CB . 15378 1 408 . 1 1 69 69 ASN N N 15 121.207 . . 1 . . . . 48 ASN N . 15378 1 409 . 1 1 70 70 ILE H H 1 8.767 . . 1 . . . . 49 ILE HN . 15378 1 410 . 1 1 70 70 ILE HA H 1 3.760 . . 1 . . . . 49 ILE HA . 15378 1 411 . 1 1 70 70 ILE HB H 1 2.060 . . 1 . . . . 49 ILE HB . 15378 1 412 . 1 1 70 70 ILE HD11 H 1 0.898 . . 1 . . . . 49 ILE HD11 . 15378 1 413 . 1 1 70 70 ILE HD12 H 1 0.898 . . 1 . . . . 49 ILE HD11 . 15378 1 414 . 1 1 70 70 ILE HD13 H 1 0.898 . . 1 . . . . 49 ILE HD11 . 15378 1 415 . 1 1 70 70 ILE HG12 H 1 0.716 . . 1 . . . . 49 ILE HG11 . 15378 1 416 . 1 1 70 70 ILE HG13 H 1 0.716 . . 1 . . . . 49 ILE HG12 . 15378 1 417 . 1 1 70 70 ILE HG21 H 1 0.774 . . 4 . . . . 49 ILE HG21 . 15378 1 418 . 1 1 70 70 ILE HG22 H 1 0.774 . . 4 . . . . 49 ILE HG21 . 15378 1 419 . 1 1 70 70 ILE HG23 H 1 0.774 . . 4 . . . . 49 ILE HG21 . 15378 1 420 . 1 1 70 70 ILE C C 13 177.024 . . 1 . . . . 49 ILE C . 15378 1 421 . 1 1 70 70 ILE CA C 13 66.042 . . 1 . . . . 49 ILE CA . 15378 1 422 . 1 1 70 70 ILE CB C 13 38.308 . . 1 . . . . 49 ILE CB . 15378 1 423 . 1 1 70 70 ILE CD1 C 13 15.283 . . 1 . . . . 49 ILE CD1 . 15378 1 424 . 1 1 70 70 ILE CG1 C 13 29.706 . . 2 . . . . 49 ILE CG1 . 15378 1 425 . 1 1 70 70 ILE CG2 C 13 18.029 . . 2 . . . . 49 ILE CG2 . 15378 1 426 . 1 1 70 70 ILE N N 15 122.604 . . 1 . . . . 49 ILE N . 15378 1 427 . 1 1 71 71 LEU H H 1 8.353 . . 1 . . . . 50 LEU HN . 15378 1 428 . 1 1 71 71 LEU HA H 1 3.698 . . 1 . . . . 50 LEU HA . 15378 1 429 . 1 1 71 71 LEU HB2 H 1 1.792 . . 2 . . . . 50 LEU HB1 . 15378 1 430 . 1 1 71 71 LEU HB3 H 1 1.550 . . 2 . . . . 50 LEU HB2 . 15378 1 431 . 1 1 71 71 LEU HD11 H 1 0.712 . . 2 . . . . 50 LEU HD11 . 15378 1 432 . 1 1 71 71 LEU HD12 H 1 0.712 . . 2 . . . . 50 LEU HD11 . 15378 1 433 . 1 1 71 71 LEU HD13 H 1 0.712 . . 2 . . . . 50 LEU HD11 . 15378 1 434 . 1 1 71 71 LEU HD21 H 1 0.497 . . 4 . . . . 50 LEU HD21 . 15378 1 435 . 1 1 71 71 LEU HD22 H 1 0.497 . . 4 . . . . 50 LEU HD22 . 15378 1 436 . 1 1 71 71 LEU HD23 H 1 0.497 . . 4 . . . . 50 LEU HD22 . 15378 1 437 . 1 1 71 71 LEU C C 13 179.048 . . 1 . . . . 50 LEU C . 15378 1 438 . 1 1 71 71 LEU CA C 13 57.839 . . 1 . . . . 50 LEU CA . 15378 1 439 . 1 1 71 71 LEU CB C 13 39.275 . . 1 . . . . 50 LEU CB . 15378 1 440 . 1 1 71 71 LEU CD1 C 13 24.777 . . 1 . . . . 50 LEU CD1 . 15378 1 441 . 1 1 71 71 LEU CD2 C 13 23.208 . . 1 . . . . 50 LEU CD2 . 15378 1 442 . 1 1 71 71 LEU N N 15 117.221 . . 1 . . . . 50 LEU N . 15378 1 443 . 1 1 72 72 SER H H 1 7.648 . . 1 . . . . 51 SER HN . 15378 1 444 . 1 1 72 72 SER HA H 1 4.270 . . 1 . . . . 51 SER HA . 15378 1 445 . 1 1 72 72 SER HB2 H 1 4.037 . . 2 . . . . 51 SER HB1 . 15378 1 446 . 1 1 72 72 SER HB3 H 1 4.037 . . 2 . . . . 51 SER HB2 . 15378 1 447 . 1 1 72 72 SER C C 13 178.593 . . 1 . . . . 51 SER C . 15378 1 448 . 1 1 72 72 SER CA C 13 61.354 . . 1 . . . . 51 SER CA . 15378 1 449 . 1 1 72 72 SER CB C 13 63.698 . . 1 . . . . 51 SER CB . 15378 1 450 . 1 1 72 72 SER N N 15 110.484 . . 1 . . . . 51 SER N . 15378 1 451 . 1 1 73 73 LYS H H 1 8.360 . . 1 . . . . 52 LYS HN . 15378 1 452 . 1 1 73 73 LYS HA H 1 3.991 . . 1 . . . . 52 LYS HA . 15378 1 453 . 1 1 73 73 LYS C C 13 178.084 . . 1 . . . . 52 LYS C . 15378 1 454 . 1 1 73 73 LYS CA C 13 60.183 . . 1 . . . . 52 LYS CA . 15378 1 455 . 1 1 73 73 LYS CB C 13 34.401 . . 1 . . . . 52 LYS CB . 15378 1 456 . 1 1 73 73 LYS N N 15 122.001 . . 1 . . . . 52 LYS N . 15378 1 457 . 1 1 74 74 LEU H H 1 7.855 . . 1 . . . . 53 LEU HN . 15378 1 458 . 1 1 74 74 LEU HA H 1 3.920 . . 1 . . . . 53 LEU HA . 15378 1 459 . 1 1 74 74 LEU HB2 H 1 1.470 . . 2 . . . . 53 LEU HB1 . 15378 1 460 . 1 1 74 74 LEU HB3 H 1 0.943 . . 2 . . . . 53 LEU HB2 . 15378 1 461 . 1 1 74 74 LEU HD11 H 1 0.454 . . 2 . . . . 53 LEU HD11 . 15378 1 462 . 1 1 74 74 LEU HD12 H 1 0.454 . . 2 . . . . 53 LEU HD11 . 15378 1 463 . 1 1 74 74 LEU HD13 H 1 0.454 . . 2 . . . . 53 LEU HD11 . 15378 1 464 . 1 1 74 74 LEU HD21 H 1 0.151 . . 2 . . . . 53 LEU HD21 . 15378 1 465 . 1 1 74 74 LEU HD22 H 1 0.151 . . 2 . . . . 53 LEU HD21 . 15378 1 466 . 1 1 74 74 LEU HD23 H 1 0.151 . . 2 . . . . 53 LEU HD21 . 15378 1 467 . 1 1 74 74 LEU C C 13 173.568 . . 1 . . . . 53 LEU C . 15378 1 468 . 1 1 74 74 LEU CA C 13 54.323 . . 1 . . . . 53 LEU CA . 15378 1 469 . 1 1 74 74 LEU CB C 13 41.433 . . 1 . . . . 53 LEU CB . 15378 1 470 . 1 1 74 74 LEU CD1 C 13 25.670 . . 2 . . . . 53 LEU CD1 . 15378 1 471 . 1 1 74 74 LEU CD2 C 13 21.307 . . 2 . . . . 53 LEU CD2 . 15378 1 472 . 1 1 74 74 LEU N N 15 113.237 . . 1 . . . . 53 LEU N . 15378 1 473 . 1 1 75 75 GLU H H 1 7.556 . . 1 . . . . 54 GLU HN . 15378 1 474 . 1 1 75 75 GLU HA H 1 3.808 . . 1 . . . . 54 GLU HA . 15378 1 475 . 1 1 75 75 GLU HB2 H 1 2.080 . . 2 . . . . 54 GLU HB1 . 15378 1 476 . 1 1 75 75 GLU HB3 H 1 2.136 . . 2 . . . . 54 GLU HB2 . 15378 1 477 . 1 1 75 75 GLU HG2 H 1 2.220 . . 2 . . . . 54 GLU HG1 . 15378 1 478 . 1 1 75 75 GLU HG3 H 1 2.220 . . 2 . . . . 54 GLU HG2 . 15378 1 479 . 1 1 75 75 GLU C C 13 176.230 . . 1 . . . . 54 GLU C . 15378 1 480 . 1 1 75 75 GLU CA C 13 56.667 . . 1 . . . . 54 GLU CA . 15378 1 481 . 1 1 75 75 GLU CB C 13 26.198 . . 1 . . . . 54 GLU CB . 15378 1 482 . 1 1 75 75 GLU CG C 13 36.745 . . 1 . . . . 54 GLU CG . 15378 1 483 . 1 1 75 75 GLU N N 15 113.659 . . 1 . . . . 54 GLU N . 15378 1 484 . 1 1 76 76 VAL H H 1 7.899 . . 1 . . . . 55 VAL HN . 15378 1 485 . 1 1 76 76 VAL HA H 1 4.900 . . 1 . . . . 55 VAL HA . 15378 1 486 . 1 1 76 76 VAL HG11 H 1 0.741 . . 4 . . . . 55 VAL HG11 . 15378 1 487 . 1 1 76 76 VAL HG12 H 1 0.741 . . 4 . . . . 55 VAL HG11 . 15378 1 488 . 1 1 76 76 VAL HG13 H 1 0.741 . . 4 . . . . 55 VAL HG11 . 15378 1 489 . 1 1 76 76 VAL HG21 H 1 0.861 . . 2 . . . . 55 VAL HG21 . 15378 1 490 . 1 1 76 76 VAL HG22 H 1 0.861 . . 2 . . . . 55 VAL HG21 . 15378 1 491 . 1 1 76 76 VAL HG23 H 1 0.861 . . 2 . . . . 55 VAL HG21 . 15378 1 492 . 1 1 76 76 VAL CA C 13 59.011 . . 1 . . . . 55 VAL CA . 15378 1 493 . 1 1 76 76 VAL CB C 13 34.401 . . 1 . . . . 55 VAL CB . 15378 1 494 . 1 1 76 76 VAL CG1 C 13 19.188 . . 2 . . . . 55 VAL CG1 . 15378 1 495 . 1 1 76 76 VAL CG2 C 13 21.179 . . 1 . . . . 55 VAL CG2 . 15378 1 496 . 1 1 76 76 VAL N N 15 108.394 . . 1 . . . . 55 VAL N . 15378 1 497 . 1 1 77 77 GLN C C 13 176.084 . . 1 . . . . 56 GLN C . 15378 1 498 . 1 1 77 77 GLN CA C 13 57.839 . . 1 . . . . 56 GLN CA . 15378 1 499 . 1 1 77 77 GLN CB C 13 30.886 . . 1 . . . . 56 GLN CB . 15378 1 500 . 1 1 77 77 GLN CG C 13 34.401 . . 1 . . . . 56 GLN CG . 15378 1 501 . 1 1 78 78 ASP H H 1 7.414 . . 1 . . . . 57 ASP HN . 15378 1 502 . 1 1 78 78 ASP CA C 13 53.151 . . 1 . . . . 57 ASP CA . 15378 1 503 . 1 1 78 78 ASP CB C 13 43.776 . . 1 . . . . 57 ASP CB . 15378 1 504 . 1 1 78 78 ASP N N 15 113.616 . . 1 . . . . 57 ASP N . 15378 1 505 . 1 1 79 79 ARG HA H 1 4.008 . . 1 . . . . 58 ARG HA . 15378 1 506 . 1 1 79 79 ARG HB2 H 1 1.774 . . 2 . . . . 58 ARG HB1 . 15378 1 507 . 1 1 79 79 ARG HD2 H 1 3.015 . . 2 . . . . 58 ARG HD1 . 15378 1 508 . 1 1 79 79 ARG HG2 H 1 1.774 . . 2 . . . . 58 ARG HG1 . 15378 1 509 . 1 1 79 79 ARG C C 13 178.908 . . 1 . . . . 58 ARG C . 15378 1 510 . 1 1 79 79 ARG CA C 13 60.183 . . 1 . . . . 58 ARG CA . 15378 1 511 . 1 1 79 79 ARG CB C 13 32.058 . . 1 . . . . 58 ARG CB . 15378 1 512 . 1 1 79 79 ARG CG C 13 25.026 . . 1 . . . . 58 ARG CG . 15378 1 513 . 1 1 80 80 THR H H 1 7.723 . . 1 . . . . 59 THR HN . 15378 1 514 . 1 1 80 80 THR HA H 1 4.350 . . 1 . . . . 59 THR HA . 15378 1 515 . 1 1 80 80 THR HB H 1 3.947 . . 1 . . . . 59 THR HB . 15378 1 516 . 1 1 80 80 THR HG21 H 1 1.277 . . 1 . . . . 59 THR HG21 . 15378 1 517 . 1 1 80 80 THR HG22 H 1 1.277 . . 1 . . . . 59 THR HG21 . 15378 1 518 . 1 1 80 80 THR HG23 H 1 1.277 . . 1 . . . . 59 THR HG21 . 15378 1 519 . 1 1 80 80 THR C C 13 177.014 . . 1 . . . . 59 THR C . 15378 1 520 . 1 1 80 80 THR CA C 13 66.042 . . 1 . . . . 59 THR CA . 15378 1 521 . 1 1 80 80 THR CB C 13 68.386 . . 1 . . . . 59 THR CB . 15378 1 522 . 1 1 80 80 THR CG2 C 13 22.777 . . 1 . . . . 59 THR CG2 . 15378 1 523 . 1 1 80 80 THR N N 15 118.103 . . 1 . . . . 59 THR N . 15378 1 524 . 1 1 81 81 GLN H H 1 8.526 . . 1 . . . . 60 GLN HN . 15378 1 525 . 1 1 81 81 GLN HA H 1 4.164 . . 1 . . . . 60 GLN HA . 15378 1 526 . 1 1 81 81 GLN HB2 H 1 2.899 . . 2 . . . . 60 GLN HB1 . 15378 1 527 . 1 1 81 81 GLN HB3 H 1 2.646 . . 2 . . . . 60 GLN HB2 . 15378 1 528 . 1 1 81 81 GLN C C 13 179.331 . . 1 . . . . 60 GLN C . 15378 1 529 . 1 1 81 81 GLN CG C 13 34.401 . . 1 . . . . 60 GLN CG . 15378 1 530 . 1 1 81 81 GLN N N 15 120.161 . . 1 . . . . 60 GLN N . 15378 1 531 . 1 1 82 82 ALA H H 1 7.826 . . 1 . . . . 61 ALA HN . 15378 1 532 . 1 1 82 82 ALA HA H 1 4.043 . . 1 . . . . 61 ALA HA . 15378 1 533 . 1 1 82 82 ALA HB1 H 1 1.362 . . 1 . . . . 61 ALA HB1 . 15378 1 534 . 1 1 82 82 ALA HB2 H 1 1.362 . . 1 . . . . 61 ALA HB1 . 15378 1 535 . 1 1 82 82 ALA HB3 H 1 1.362 . . 1 . . . . 61 ALA HB1 . 15378 1 536 . 1 1 82 82 ALA C C 13 177.899 . . 1 . . . . 61 ALA C . 15378 1 537 . 1 1 82 82 ALA CA C 13 57.253 . . 1 . . . . 61 ALA CA . 15378 1 538 . 1 1 82 82 ALA CB C 13 16.891 . . 1 . . . . 61 ALA CB . 15378 1 539 . 1 1 82 82 ALA N N 15 122.931 . . 1 . . . . 61 ALA N . 15378 1 540 . 1 1 83 83 VAL H H 1 7.748 . . 1 . . . . 62 VAL HN . 15378 1 541 . 1 1 83 83 VAL HA H 1 3.480 . . 1 . . . . 62 VAL HA . 15378 1 542 . 1 1 83 83 VAL HB H 1 2.510 . . 1 . . . . 62 VAL HB . 15378 1 543 . 1 1 83 83 VAL HG11 H 1 0.889 . . 2 . . . . 62 VAL HG11 . 15378 1 544 . 1 1 83 83 VAL HG12 H 1 0.889 . . 2 . . . . 62 VAL HG11 . 15378 1 545 . 1 1 83 83 VAL HG13 H 1 0.889 . . 2 . . . . 62 VAL HG11 . 15378 1 546 . 1 1 83 83 VAL HG21 H 1 1.178 . . 2 . . . . 62 VAL HG21 . 15378 1 547 . 1 1 83 83 VAL HG22 H 1 1.178 . . 2 . . . . 62 VAL HG21 . 15378 1 548 . 1 1 83 83 VAL HG23 H 1 1.178 . . 2 . . . . 62 VAL HG21 . 15378 1 549 . 1 1 83 83 VAL CA C 13 67.214 . . 1 . . . . 62 VAL CA . 15378 1 550 . 1 1 83 83 VAL CG1 C 13 21.907 . . 1 . . . . 62 VAL CG1 . 15378 1 551 . 1 1 83 83 VAL CG2 C 13 22.110 . . 1 . . . . 62 VAL CG2 . 15378 1 552 . 1 1 83 83 VAL N N 15 118.543 . . 1 . . . . 62 VAL N . 15378 1 553 . 1 1 84 84 ILE H H 1 7.937 . . 1 . . . . 63 ILE HN . 15378 1 554 . 1 1 84 84 ILE HA H 1 3.792 . . 1 . . . . 63 ILE HA . 15378 1 555 . 1 1 84 84 ILE HB H 1 1.890 . . 1 . . . . 63 ILE HB . 15378 1 556 . 1 1 84 84 ILE HD11 H 1 0.888 . . 1 . . . . 63 ILE HD11 . 15378 1 557 . 1 1 84 84 ILE HD12 H 1 0.888 . . 1 . . . . 63 ILE HD11 . 15378 1 558 . 1 1 84 84 ILE HD13 H 1 0.888 . . 1 . . . . 63 ILE HD11 . 15378 1 559 . 1 1 84 84 ILE HG12 H 1 1.294 . . 1 . . . . 63 ILE HG11 . 15378 1 560 . 1 1 84 84 ILE HG21 H 1 1.037 . . 2 . . . . 63 ILE HG21 . 15378 1 561 . 1 1 84 84 ILE HG22 H 1 1.037 . . 2 . . . . 63 ILE HG21 . 15378 1 562 . 1 1 84 84 ILE HG23 H 1 1.037 . . 2 . . . . 63 ILE HG21 . 15378 1 563 . 1 1 84 84 ILE C C 13 178.391 . . 1 . . . . 63 ILE C . 15378 1 564 . 1 1 84 84 ILE CA C 13 66.042 . . 1 . . . . 63 ILE CA . 15378 1 565 . 1 1 84 84 ILE CB C 13 37.917 . . 1 . . . . 63 ILE CB . 15378 1 566 . 1 1 84 84 ILE CD1 C 13 13.934 . . 1 . . . . 63 ILE CD1 . 15378 1 567 . 1 1 84 84 ILE CG2 C 13 18.251 . . 1 . . . . 63 ILE CG2 . 15378 1 568 . 1 1 84 84 ILE N N 15 119.256 . . 1 . . . . 63 ILE N . 15378 1 569 . 1 1 85 85 TYR H H 1 8.200 . . 1 . . . . 64 TYR HN . 15378 1 570 . 1 1 85 85 TYR HA H 1 4.251 . . 1 . . . . 64 TYR HA . 15378 1 571 . 1 1 85 85 TYR HB2 H 1 3.527 . . 2 . . . . 64 TYR HB1 . 15378 1 572 . 1 1 85 85 TYR HB3 H 1 3.141 . . 2 . . . . 64 TYR HB2 . 15378 1 573 . 1 1 85 85 TYR HD1 H 1 6.999 . . 2 . . . . 64 TYR HD1 . 15378 1 574 . 1 1 85 85 TYR HE1 H 1 6.749 . . 2 . . . . 64 TYR HE1 . 15378 1 575 . 1 1 85 85 TYR C C 13 177.586 . . 1 . . . . 64 TYR C . 15378 1 576 . 1 1 85 85 TYR CA C 13 62.526 . . 1 . . . . 64 TYR CA . 15378 1 577 . 1 1 85 85 TYR CB C 13 37.917 . . 1 . . . . 64 TYR CB . 15378 1 578 . 1 1 85 85 TYR CE1 C 13 118.554 . . 2 . . . . 64 TYR CE1 . 15378 1 579 . 1 1 85 85 TYR N N 15 120.454 . . 1 . . . . 64 TYR N . 15378 1 580 . 1 1 86 86 ALA H H 1 8.345 . . 1 . . . . 65 ALA HN . 15378 1 581 . 1 1 86 86 ALA HA H 1 3.922 . . 1 . . . . 65 ALA HA . 15378 1 582 . 1 1 86 86 ALA HB1 H 1 1.368 . . 1 . . . . 65 ALA HB1 . 15378 1 583 . 1 1 86 86 ALA HB2 H 1 1.368 . . 1 . . . . 65 ALA HB1 . 15378 1 584 . 1 1 86 86 ALA HB3 H 1 1.368 . . 1 . . . . 65 ALA HB1 . 15378 1 585 . 1 1 86 86 ALA C C 13 179.472 . . 1 . . . . 65 ALA C . 15378 1 586 . 1 1 86 86 ALA CA C 13 55.495 . . 1 . . . . 65 ALA CA . 15378 1 587 . 1 1 86 86 ALA CB C 13 17.548 . . 1 . . . . 65 ALA CB . 15378 1 588 . 1 1 86 86 ALA N N 15 121.211 . . 1 . . . . 65 ALA N . 15378 1 589 . 1 1 87 87 PHE H H 1 8.230 . . 1 . . . . 66 PHE HN . 15378 1 590 . 1 1 87 87 PHE HA H 1 4.280 . . 1 . . . . 66 PHE HA . 15378 1 591 . 1 1 87 87 PHE HB2 H 1 2.968 . . 2 . . . . 66 PHE HB1 . 15378 1 592 . 1 1 87 87 PHE HD1 H 1 6.989 . . 2 . . . . 66 PHE HD1 . 15378 1 593 . 1 1 87 87 PHE C C 13 180.491 . . 1 . . . . 66 PHE C . 15378 1 594 . 1 1 87 87 PHE CA C 13 61.354 . . 1 . . . . 66 PHE CA . 15378 1 595 . 1 1 87 87 PHE CB C 13 39.089 . . 1 . . . . 66 PHE CB . 15378 1 596 . 1 1 87 87 PHE N N 15 116.485 . . 1 . . . . 66 PHE N . 15378 1 597 . 1 1 88 88 GLN H H 1 8.899 . . 1 . . . . 67 GLN HN . 15378 1 598 . 1 1 88 88 GLN HA H 1 4.014 . . 1 . . . . 67 GLN HA . 15378 1 599 . 1 1 88 88 GLN HB2 H 1 2.415 . . 2 . . . . 67 GLN HB1 . 15378 1 600 . 1 1 88 88 GLN HG2 H 1 2.167 . . 2 . . . . 67 GLN HG1 . 15378 1 601 . 1 1 88 88 GLN C C 13 177.538 . . 1 . . . . 67 GLN C . 15378 1 602 . 1 1 88 88 GLN CA C 13 59.011 . . 1 . . . . 67 GLN CA . 15378 1 603 . 1 1 88 88 GLN CB C 13 28.542 . . 1 . . . . 67 GLN CB . 15378 1 604 . 1 1 88 88 GLN CG C 13 33.230 . . 1 . . . . 67 GLN CG . 15378 1 605 . 1 1 88 88 GLN N N 15 121.905 . . 1 . . . . 67 GLN N . 15378 1 606 . 1 1 89 89 HIS H H 1 7.565 . . 1 . . . . 68 HIS HN . 15378 1 607 . 1 1 89 89 HIS HA H 1 4.420 . . 1 . . . . 68 HIS HA . 15378 1 608 . 1 1 89 89 HIS HB2 H 1 2.266 . . 2 . . . . 68 HIS HB1 . 15378 1 609 . 1 1 89 89 HIS HB3 H 1 3.316 . . 2 . . . . 68 HIS HB2 . 15378 1 610 . 1 1 89 89 HIS C C 13 173.495 . . 1 . . . . 68 HIS C . 15378 1 611 . 1 1 89 89 HIS CA C 13 56.667 . . 1 . . . . 68 HIS CA . 15378 1 612 . 1 1 89 89 HIS CB C 13 29.714 . . 1 . . . . 68 HIS CB . 15378 1 613 . 1 1 89 89 HIS N N 15 114.643 . . 1 . . . . 68 HIS N . 15378 1 614 . 1 1 90 90 ASN H H 1 7.839 . . 1 . . . . 69 ASN HN . 15378 1 615 . 1 1 90 90 ASN HA H 1 4.487 . . 1 . . . . 69 ASN HA . 15378 1 616 . 1 1 90 90 ASN HB2 H 1 3.070 . . 2 . . . . 69 ASN HB1 . 15378 1 617 . 1 1 90 90 ASN HB3 H 1 2.720 . . 2 . . . . 69 ASN HB2 . 15378 1 618 . 1 1 90 90 ASN C C 13 175.064 . . 1 . . . . 69 ASN C . 15378 1 619 . 1 1 90 90 ASN CA C 13 54.323 . . 1 . . . . 69 ASN CA . 15378 1 620 . 1 1 90 90 ASN CB C 13 36.745 . . 1 . . . . 69 ASN CB . 15378 1 621 . 1 1 90 90 ASN N N 15 114.711 . . 1 . . . . 69 ASN N . 15378 1 622 . 1 1 91 91 LEU H H 1 8.240 . . 1 . . . . 70 LEU HN . 15378 1 623 . 1 1 91 91 LEU HA H 1 4.080 . . 1 . . . . 70 LEU HA . 15378 1 624 . 1 1 91 91 LEU HB2 H 1 1.340 . . 2 . . . . 70 LEU HB1 . 15378 1 625 . 1 1 91 91 LEU HB3 H 1 1.340 . . 2 . . . . 70 LEU HB2 . 15378 1 626 . 1 1 91 91 LEU HD11 H 1 0.572 . . 2 . . . . 70 LEU HD11 . 15378 1 627 . 1 1 91 91 LEU HD12 H 1 0.572 . . 2 . . . . 70 LEU HD11 . 15378 1 628 . 1 1 91 91 LEU HD13 H 1 0.572 . . 2 . . . . 70 LEU HD11 . 15378 1 629 . 1 1 91 91 LEU HD21 H 1 0.118 . . 4 . . . . 70 LEU HD21 . 15378 1 630 . 1 1 91 91 LEU HD22 H 1 0.118 . . 4 . . . . 70 LEU HD21 . 15378 1 631 . 1 1 91 91 LEU HD23 H 1 0.118 . . 4 . . . . 70 LEU HD21 . 15378 1 632 . 1 1 91 91 LEU C C 13 176.209 . . 1 . . . . 70 LEU C . 15378 1 633 . 1 1 91 91 LEU CA C 13 55.495 . . 1 . . . . 70 LEU CA . 15378 1 634 . 1 1 91 91 LEU CB C 13 41.433 . . 1 . . . . 70 LEU CB . 15378 1 635 . 1 1 91 91 LEU CD1 C 13 25.082 . . 2 . . . . 70 LEU CD1 . 15378 1 636 . 1 1 91 91 LEU CD2 C 13 20.643 . . 2 . . . . 70 LEU CD2 . 15378 1 637 . 1 1 91 91 LEU N N 15 114.381 . . 1 . . . . 70 LEU N . 15378 1 638 . 1 1 92 92 ILE H H 1 7.132 . . 1 . . . . 71 ILE HN . 15378 1 639 . 1 1 92 92 ILE HA H 1 4.026 . . 1 . . . . 71 ILE HA . 15378 1 640 . 1 1 92 92 ILE HB H 1 1.534 . . 1 . . . . 71 ILE HB . 15378 1 641 . 1 1 92 92 ILE HD11 H 1 0.452 . . 1 . . . . 71 ILE HD11 . 15378 1 642 . 1 1 92 92 ILE HD12 H 1 0.452 . . 1 . . . . 71 ILE HD11 . 15378 1 643 . 1 1 92 92 ILE HD13 H 1 0.452 . . 1 . . . . 71 ILE HD11 . 15378 1 644 . 1 1 92 92 ILE HG21 H 1 0.321 . . 4 . . . . 71 ILE HG21 . 15378 1 645 . 1 1 92 92 ILE HG22 H 1 0.321 . . 4 . . . . 71 ILE HG21 . 15378 1 646 . 1 1 92 92 ILE HG23 H 1 0.321 . . 4 . . . . 71 ILE HG21 . 15378 1 647 . 1 1 92 92 ILE C C 13 173.447 . . 1 . . . . 71 ILE C . 15378 1 648 . 1 1 92 92 ILE CA C 13 59.011 . . 1 . . . . 71 ILE CA . 15378 1 649 . 1 1 92 92 ILE CB C 13 39.089 . . 1 . . . . 71 ILE CB . 15378 1 650 . 1 1 92 92 ILE CD1 C 13 13.323 . . 1 . . . . 71 ILE CD1 . 15378 1 651 . 1 1 92 92 ILE CG1 C 13 27.370 . . 2 . . . . 71 ILE CG1 . 15378 1 652 . 1 1 92 92 ILE CG2 C 13 16.565 . . 2 . . . . 71 ILE CG2 . 15378 1 653 . 1 1 92 92 ILE N N 15 115.160 . . 1 . . . . 71 ILE N . 15378 1 654 . 1 1 93 93 GLN H H 1 7.577 . . 1 . . . . 72 GLN HN . 15378 1 655 . 1 1 93 93 GLN HA H 1 4.260 . . 1 . . . . 72 GLN HA . 15378 1 656 . 1 1 93 93 GLN HB2 H 1 1.991 . . 2 . . . . 72 GLN HB1 . 15378 1 657 . 1 1 93 93 GLN HB3 H 1 2.126 . . 2 . . . . 72 GLN HB2 . 15378 1 658 . 1 1 93 93 GLN CA C 13 57.839 . . 1 . . . . 72 GLN CA . 15378 1 659 . 1 1 93 93 GLN CB C 13 30.886 . . 1 . . . . 72 GLN CB . 15378 1 660 . 1 1 93 93 GLN N N 15 107.858 . . 1 . . . . 72 GLN N . 15378 1 stop_ save_