data_10245 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 10245 _Entry.Title ; Solution structures of the SH3 domain of human megakaryocyte-associated tyrosine-protein kinase. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-10-24 _Entry.Accession_date 2008-10-28 _Entry.Last_release_date 2009-11-03 _Entry.Original_release_date 2009-11-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.120 _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 M. Sato . . . 10245 2 S. Koshiba . . . 10245 3 M. Inoue . . . 10245 4 T. Kigawa . . . 10245 5 S. Yokoyama . . . 10245 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 'Protein 3000 Project' 'Protein Research Group, RIKEN Genomic Sciences Center' 'RIKEN GSC' 10245 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 10245 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 313 10245 '15N chemical shifts' 69 10245 '1H chemical shifts' 488 10245 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-11-03 2008-10-24 original author . 10245 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1X6G 'BMRB Entry Tracking System' 10245 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 10245 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structures of the SH3 domain of human megakaryocyte-associated tyrosine-protein kinase. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Sato . . . 10245 1 2 S. Koshiba . . . 10245 1 3 M. Inoue . . . 10245 1 4 T. Kigawa . . . 10245 1 5 S. Yokoyama . . . 10245 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 10245 _Assembly.ID 1 _Assembly.Name 'Megakaryocyte-associated tyrosine-protein kinase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number E.C.2.7.1.112 _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 'SH3 domain' 1 $entity_1 . . yes native no no . . . 10245 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 1X6G . . . . . . 10245 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 10245 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SH3 domain' _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 ; GSSGSSGRMPTRRWAPGTQC ITKCEHTRPKPGELAFRKGD VVTILEACENKSWYRVKHHT SGQEGLLAAGALRERSGPSS G ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 1X6G . "Solution Structures Of The Sh3 Domain Of Human Megakaryocyte-Associated Tyrosine-Protein Kinase" . . . . . 100.00 81 100.00 100.00 4.56e-51 . . . . 10245 1 no GB AAA16703 . "tyrosine kinase [Homo sapiens]" . . . . . 85.19 527 97.10 98.55 9.20e-39 . . . . 10245 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SH3 domain' . 10245 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 . GLY . 10245 1 2 . SER . 10245 1 3 . SER . 10245 1 4 . GLY . 10245 1 5 . SER . 10245 1 6 . SER . 10245 1 7 . GLY . 10245 1 8 . ARG . 10245 1 9 . MET . 10245 1 10 . PRO . 10245 1 11 . THR . 10245 1 12 . ARG . 10245 1 13 . ARG . 10245 1 14 . TRP . 10245 1 15 . ALA . 10245 1 16 . PRO . 10245 1 17 . GLY . 10245 1 18 . THR . 10245 1 19 . GLN . 10245 1 20 . CYS . 10245 1 21 . ILE . 10245 1 22 . THR . 10245 1 23 . LYS . 10245 1 24 . CYS . 10245 1 25 . GLU . 10245 1 26 . HIS . 10245 1 27 . THR . 10245 1 28 . ARG . 10245 1 29 . PRO . 10245 1 30 . LYS . 10245 1 31 . PRO . 10245 1 32 . GLY . 10245 1 33 . GLU . 10245 1 34 . LEU . 10245 1 35 . ALA . 10245 1 36 . PHE . 10245 1 37 . ARG . 10245 1 38 . LYS . 10245 1 39 . GLY . 10245 1 40 . ASP . 10245 1 41 . VAL . 10245 1 42 . VAL . 10245 1 43 . THR . 10245 1 44 . ILE . 10245 1 45 . LEU . 10245 1 46 . GLU . 10245 1 47 . ALA . 10245 1 48 . CYS . 10245 1 49 . GLU . 10245 1 50 . ASN . 10245 1 51 . LYS . 10245 1 52 . SER . 10245 1 53 . TRP . 10245 1 54 . TYR . 10245 1 55 . ARG . 10245 1 56 . VAL . 10245 1 57 . LYS . 10245 1 58 . HIS . 10245 1 59 . HIS . 10245 1 60 . THR . 10245 1 61 . SER . 10245 1 62 . GLY . 10245 1 63 . GLN . 10245 1 64 . GLU . 10245 1 65 . GLY . 10245 1 66 . LEU . 10245 1 67 . LEU . 10245 1 68 . ALA . 10245 1 69 . ALA . 10245 1 70 . GLY . 10245 1 71 . ALA . 10245 1 72 . LEU . 10245 1 73 . ARG . 10245 1 74 . GLU . 10245 1 75 . ARG . 10245 1 76 . SER . 10245 1 77 . GLY . 10245 1 78 . PRO . 10245 1 79 . SER . 10245 1 80 . SER . 10245 1 81 . GLY . 10245 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 10245 1 . SER 2 2 10245 1 . SER 3 3 10245 1 . GLY 4 4 10245 1 . SER 5 5 10245 1 . SER 6 6 10245 1 . GLY 7 7 10245 1 . ARG 8 8 10245 1 . MET 9 9 10245 1 . PRO 10 10 10245 1 . THR 11 11 10245 1 . ARG 12 12 10245 1 . ARG 13 13 10245 1 . TRP 14 14 10245 1 . ALA 15 15 10245 1 . PRO 16 16 10245 1 . GLY 17 17 10245 1 . THR 18 18 10245 1 . GLN 19 19 10245 1 . CYS 20 20 10245 1 . ILE 21 21 10245 1 . THR 22 22 10245 1 . LYS 23 23 10245 1 . CYS 24 24 10245 1 . GLU 25 25 10245 1 . HIS 26 26 10245 1 . THR 27 27 10245 1 . ARG 28 28 10245 1 . PRO 29 29 10245 1 . LYS 30 30 10245 1 . PRO 31 31 10245 1 . GLY 32 32 10245 1 . GLU 33 33 10245 1 . LEU 34 34 10245 1 . ALA 35 35 10245 1 . PHE 36 36 10245 1 . ARG 37 37 10245 1 . LYS 38 38 10245 1 . GLY 39 39 10245 1 . ASP 40 40 10245 1 . VAL 41 41 10245 1 . VAL 42 42 10245 1 . THR 43 43 10245 1 . ILE 44 44 10245 1 . LEU 45 45 10245 1 . GLU 46 46 10245 1 . ALA 47 47 10245 1 . CYS 48 48 10245 1 . GLU 49 49 10245 1 . ASN 50 50 10245 1 . LYS 51 51 10245 1 . SER 52 52 10245 1 . TRP 53 53 10245 1 . TYR 54 54 10245 1 . ARG 55 55 10245 1 . VAL 56 56 10245 1 . LYS 57 57 10245 1 . HIS 58 58 10245 1 . HIS 59 59 10245 1 . THR 60 60 10245 1 . SER 61 61 10245 1 . GLY 62 62 10245 1 . GLN 63 63 10245 1 . GLU 64 64 10245 1 . GLY 65 65 10245 1 . LEU 66 66 10245 1 . LEU 67 67 10245 1 . ALA 68 68 10245 1 . ALA 69 69 10245 1 . GLY 70 70 10245 1 . ALA 71 71 10245 1 . LEU 72 72 10245 1 . ARG 73 73 10245 1 . GLU 74 74 10245 1 . ARG 75 75 10245 1 . SER 76 76 10245 1 . GLY 77 77 10245 1 . PRO 78 78 10245 1 . SER 79 79 10245 1 . SER 80 80 10245 1 . GLY 81 81 10245 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 10245 _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 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 10245 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 10245 _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 $entity_1 . 'cell free synthesis' . . . . . . . . . . . . . . . . . . . plasmid . . P041101-07 . . . . . . 10245 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 10245 _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 'SH3 domain' '[U-13C; U-15N]' . . 1 $entity_1 . protein 1 . . mM . . . . 10245 1 2 'd-Tris HCl' . . . . . . buffer 20 . . mM . . . . 10245 1 3 NaCl . . . . . . salt 100 . . mM . . . . 10245 1 4 d-DTT . . . . . . salt 1 . . mM . . . . 10245 1 5 NaN3 . . . . . . salt 0.02 . . % . . . . 10245 1 6 H2O . . . . . . solvent 90 . . % . . . . 10245 1 7 D2O . . . . . . solvent 10 . . % . . . . 10245 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 10245 _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' 120 0.1 mM 10245 1 pH 7.0 0.05 pH 10245 1 pressure 1 0.001 atm 10245 1 temperature 296 0.1 K 10245 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 10245 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 10245 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 10245 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 10245 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20031121 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 10245 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 10245 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 10245 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, B.A.' . . 10245 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 10245 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 10245 _Software.ID 4 _Software.Name Kujira _Software.Version 0.9295 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi, N.' . . 10245 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 10245 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 10245 _Software.ID 5 _Software.Name CYANA _Software.Version 1.0.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 10245 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 10245 5 'structure solution' 10245 5 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 10245 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 10245 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AVANCE . 800 . . . 10245 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 10245 _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 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10245 1 2 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10245 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 10245 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect 0.251449530 . . . . . . . . . 10245 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 10245 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 10245 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 10245 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D 13C-separated NOESY' 1 $sample_1 isotropic 10245 1 2 '3D 15N-separated NOESY' 1 $sample_1 isotropic 10245 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 7 7 GLY HA2 H 1 3.949 0.030 . 1 . . . . 7 GLY HA2 . 10245 1 2 . 1 1 7 7 GLY HA3 H 1 3.949 0.030 . 1 . . . . 7 GLY HA3 . 10245 1 3 . 1 1 7 7 GLY C C 13 173.958 0.300 . 1 . . . . 7 GLY C . 10245 1 4 . 1 1 7 7 GLY CA C 13 45.361 0.300 . 1 . . . . 7 GLY CA . 10245 1 5 . 1 1 8 8 ARG H H 1 8.111 0.030 . 1 . . . . 8 ARG H . 10245 1 6 . 1 1 8 8 ARG HA H 1 4.327 0.030 . 1 . . . . 8 ARG HA . 10245 1 7 . 1 1 8 8 ARG HB2 H 1 1.803 0.030 . 2 . . . . 8 ARG HB2 . 10245 1 8 . 1 1 8 8 ARG HB3 H 1 1.708 0.030 . 2 . . . . 8 ARG HB3 . 10245 1 9 . 1 1 8 8 ARG HD2 H 1 3.164 0.030 . 1 . . . . 8 ARG HD2 . 10245 1 10 . 1 1 8 8 ARG HD3 H 1 3.164 0.030 . 1 . . . . 8 ARG HD3 . 10245 1 11 . 1 1 8 8 ARG HG2 H 1 1.573 0.030 . 2 . . . . 8 ARG HG2 . 10245 1 12 . 1 1 8 8 ARG C C 13 176.238 0.300 . 1 . . . . 8 ARG C . 10245 1 13 . 1 1 8 8 ARG CA C 13 55.753 0.300 . 1 . . . . 8 ARG CA . 10245 1 14 . 1 1 8 8 ARG CB C 13 30.845 0.300 . 1 . . . . 8 ARG CB . 10245 1 15 . 1 1 8 8 ARG CD C 13 43.342 0.300 . 1 . . . . 8 ARG CD . 10245 1 16 . 1 1 8 8 ARG CG C 13 27.152 0.300 . 1 . . . . 8 ARG CG . 10245 1 17 . 1 1 8 8 ARG N N 15 120.366 0.300 . 1 . . . . 8 ARG N . 10245 1 18 . 1 1 9 9 MET H H 1 8.433 0.030 . 1 . . . . 9 MET H . 10245 1 19 . 1 1 9 9 MET HA H 1 4.765 0.030 . 1 . . . . 9 MET HA . 10245 1 20 . 1 1 9 9 MET HB2 H 1 1.946 0.030 . 2 . . . . 9 MET HB2 . 10245 1 21 . 1 1 9 9 MET HB3 H 1 2.026 0.030 . 2 . . . . 9 MET HB3 . 10245 1 22 . 1 1 9 9 MET HE1 H 1 2.071 0.030 . 1 . . . . 9 MET HE . 10245 1 23 . 1 1 9 9 MET HE2 H 1 2.071 0.030 . 1 . . . . 9 MET HE . 10245 1 24 . 1 1 9 9 MET HE3 H 1 2.071 0.030 . 1 . . . . 9 MET HE . 10245 1 25 . 1 1 9 9 MET HG2 H 1 2.538 0.030 . 2 . . . . 9 MET HG2 . 10245 1 26 . 1 1 9 9 MET HG3 H 1 2.628 0.030 . 2 . . . . 9 MET HG3 . 10245 1 27 . 1 1 9 9 MET C C 13 174.255 0.300 . 1 . . . . 9 MET C . 10245 1 28 . 1 1 9 9 MET CA C 13 53.262 0.300 . 1 . . . . 9 MET CA . 10245 1 29 . 1 1 9 9 MET CB C 13 32.279 0.300 . 1 . . . . 9 MET CB . 10245 1 30 . 1 1 9 9 MET CE C 13 17.101 0.300 . 1 . . . . 9 MET CE . 10245 1 31 . 1 1 9 9 MET CG C 13 32.159 0.300 . 1 . . . . 9 MET CG . 10245 1 32 . 1 1 9 9 MET N N 15 123.259 0.300 . 1 . . . . 9 MET N . 10245 1 33 . 1 1 10 10 PRO HA H 1 4.452 0.030 . 1 . . . . 10 PRO HA . 10245 1 34 . 1 1 10 10 PRO HB2 H 1 1.833 0.030 . 2 . . . . 10 PRO HB2 . 10245 1 35 . 1 1 10 10 PRO HB3 H 1 2.259 0.030 . 2 . . . . 10 PRO HB3 . 10245 1 36 . 1 1 10 10 PRO HD2 H 1 3.818 0.030 . 2 . . . . 10 PRO HD2 . 10245 1 37 . 1 1 10 10 PRO HD3 H 1 3.657 0.030 . 2 . . . . 10 PRO HD3 . 10245 1 38 . 1 1 10 10 PRO HG2 H 1 1.970 0.030 . 1 . . . . 10 PRO HG2 . 10245 1 39 . 1 1 10 10 PRO HG3 H 1 1.970 0.030 . 1 . . . . 10 PRO HG3 . 10245 1 40 . 1 1 10 10 PRO C C 13 176.891 0.300 . 1 . . . . 10 PRO C . 10245 1 41 . 1 1 10 10 PRO CA C 13 62.981 0.300 . 1 . . . . 10 PRO CA . 10245 1 42 . 1 1 10 10 PRO CB C 13 32.111 0.300 . 1 . . . . 10 PRO CB . 10245 1 43 . 1 1 10 10 PRO CD C 13 50.738 0.300 . 1 . . . . 10 PRO CD . 10245 1 44 . 1 1 10 10 PRO CG C 13 27.383 0.300 . 1 . . . . 10 PRO CG . 10245 1 45 . 1 1 11 11 THR H H 1 8.222 0.030 . 1 . . . . 11 THR H . 10245 1 46 . 1 1 11 11 THR HA H 1 4.162 0.030 . 1 . . . . 11 THR HA . 10245 1 47 . 1 1 11 11 THR HB H 1 4.057 0.030 . 1 . . . . 11 THR HB . 10245 1 48 . 1 1 11 11 THR HG21 H 1 1.135 0.030 . 1 . . . . 11 THR HG2 . 10245 1 49 . 1 1 11 11 THR HG22 H 1 1.135 0.030 . 1 . . . . 11 THR HG2 . 10245 1 50 . 1 1 11 11 THR HG23 H 1 1.135 0.030 . 1 . . . . 11 THR HG2 . 10245 1 51 . 1 1 11 11 THR C C 13 174.304 0.300 . 1 . . . . 11 THR C . 10245 1 52 . 1 1 11 11 THR CA C 13 62.056 0.300 . 1 . . . . 11 THR CA . 10245 1 53 . 1 1 11 11 THR CB C 13 69.782 0.300 . 1 . . . . 11 THR CB . 10245 1 54 . 1 1 11 11 THR CG2 C 13 21.751 0.300 . 1 . . . . 11 THR CG2 . 10245 1 55 . 1 1 11 11 THR N N 15 115.266 0.300 . 1 . . . . 11 THR N . 10245 1 56 . 1 1 12 12 ARG H H 1 8.201 0.030 . 1 . . . . 12 ARG H . 10245 1 57 . 1 1 12 12 ARG HA H 1 4.185 0.030 . 1 . . . . 12 ARG HA . 10245 1 58 . 1 1 12 12 ARG HB2 H 1 1.586 0.030 . 1 . . . . 12 ARG HB2 . 10245 1 59 . 1 1 12 12 ARG HB3 H 1 1.586 0.030 . 1 . . . . 12 ARG HB3 . 10245 1 60 . 1 1 12 12 ARG HD2 H 1 3.056 0.030 . 1 . . . . 12 ARG HD2 . 10245 1 61 . 1 1 12 12 ARG HD3 H 1 3.056 0.030 . 1 . . . . 12 ARG HD3 . 10245 1 62 . 1 1 12 12 ARG HG2 H 1 1.418 0.030 . 1 . . . . 12 ARG HG2 . 10245 1 63 . 1 1 12 12 ARG HG3 H 1 1.418 0.030 . 1 . . . . 12 ARG HG3 . 10245 1 64 . 1 1 12 12 ARG C C 13 175.412 0.300 . 1 . . . . 12 ARG C . 10245 1 65 . 1 1 12 12 ARG CA C 13 55.728 0.300 . 1 . . . . 12 ARG CA . 10245 1 66 . 1 1 12 12 ARG CB C 13 30.724 0.300 . 1 . . . . 12 ARG CB . 10245 1 67 . 1 1 12 12 ARG CD C 13 43.252 0.300 . 1 . . . . 12 ARG CD . 10245 1 68 . 1 1 12 12 ARG CG C 13 26.702 0.300 . 1 . . . . 12 ARG CG . 10245 1 69 . 1 1 12 12 ARG N N 15 124.004 0.300 . 1 . . . . 12 ARG N . 10245 1 70 . 1 1 13 13 ARG H H 1 8.265 0.030 . 1 . . . . 13 ARG H . 10245 1 71 . 1 1 13 13 ARG HA H 1 4.119 0.030 . 1 . . . . 13 ARG HA . 10245 1 72 . 1 1 13 13 ARG HB2 H 1 1.615 0.030 . 2 . . . . 13 ARG HB2 . 10245 1 73 . 1 1 13 13 ARG HB3 H 1 1.842 0.030 . 2 . . . . 13 ARG HB3 . 10245 1 74 . 1 1 13 13 ARG HD2 H 1 3.055 0.030 . 1 . . . . 13 ARG HD2 . 10245 1 75 . 1 1 13 13 ARG HD3 H 1 3.055 0.030 . 1 . . . . 13 ARG HD3 . 10245 1 76 . 1 1 13 13 ARG HG2 H 1 1.417 0.030 . 1 . . . . 13 ARG HG2 . 10245 1 77 . 1 1 13 13 ARG HG3 H 1 1.417 0.030 . 1 . . . . 13 ARG HG3 . 10245 1 78 . 1 1 13 13 ARG C C 13 176.079 0.300 . 1 . . . . 13 ARG C . 10245 1 79 . 1 1 13 13 ARG CA C 13 54.697 0.300 . 1 . . . . 13 ARG CA . 10245 1 80 . 1 1 13 13 ARG CB C 13 31.169 0.300 . 1 . . . . 13 ARG CB . 10245 1 81 . 1 1 13 13 ARG CD C 13 43.195 0.300 . 1 . . . . 13 ARG CD . 10245 1 82 . 1 1 13 13 ARG CG C 13 26.702 0.300 . 1 . . . . 13 ARG CG . 10245 1 83 . 1 1 13 13 ARG N N 15 122.421 0.300 . 1 . . . . 13 ARG N . 10245 1 84 . 1 1 14 14 TRP H H 1 7.768 0.030 . 1 . . . . 14 TRP H . 10245 1 85 . 1 1 14 14 TRP HA H 1 4.709 0.030 . 1 . . . . 14 TRP HA . 10245 1 86 . 1 1 14 14 TRP HB2 H 1 2.654 0.030 . 2 . . . . 14 TRP HB2 . 10245 1 87 . 1 1 14 14 TRP HB3 H 1 2.829 0.030 . 2 . . . . 14 TRP HB3 . 10245 1 88 . 1 1 14 14 TRP HD1 H 1 6.976 0.030 . 1 . . . . 14 TRP HD1 . 10245 1 89 . 1 1 14 14 TRP HE1 H 1 10.105 0.030 . 1 . . . . 14 TRP HE1 . 10245 1 90 . 1 1 14 14 TRP HE3 H 1 6.779 0.030 . 1 . . . . 14 TRP HE3 . 10245 1 91 . 1 1 14 14 TRP HH2 H 1 7.059 0.030 . 1 . . . . 14 TRP HH2 . 10245 1 92 . 1 1 14 14 TRP HZ2 H 1 7.365 0.030 . 1 . . . . 14 TRP HZ2 . 10245 1 93 . 1 1 14 14 TRP HZ3 H 1 6.799 0.030 . 1 . . . . 14 TRP HZ3 . 10245 1 94 . 1 1 14 14 TRP C C 13 175.443 0.300 . 1 . . . . 14 TRP C . 10245 1 95 . 1 1 14 14 TRP CA C 13 57.559 0.300 . 1 . . . . 14 TRP CA . 10245 1 96 . 1 1 14 14 TRP CB C 13 29.860 0.300 . 1 . . . . 14 TRP CB . 10245 1 97 . 1 1 14 14 TRP CD1 C 13 126.097 0.300 . 1 . . . . 14 TRP CD1 . 10245 1 98 . 1 1 14 14 TRP CE3 C 13 118.179 0.300 . 1 . . . . 14 TRP CE3 . 10245 1 99 . 1 1 14 14 TRP CH2 C 13 124.109 0.300 . 1 . . . . 14 TRP CH2 . 10245 1 100 . 1 1 14 14 TRP CZ2 C 13 113.822 0.300 . 1 . . . . 14 TRP CZ2 . 10245 1 101 . 1 1 14 14 TRP CZ3 C 13 121.561 0.300 . 1 . . . . 14 TRP CZ3 . 10245 1 102 . 1 1 14 14 TRP N N 15 122.642 0.300 . 1 . . . . 14 TRP N . 10245 1 103 . 1 1 14 14 TRP NE1 N 15 129.635 0.300 . 1 . . . . 14 TRP NE1 . 10245 1 104 . 1 1 15 15 ALA H H 1 8.457 0.030 . 1 . . . . 15 ALA H . 10245 1 105 . 1 1 15 15 ALA HA H 1 4.709 0.030 . 1 . . . . 15 ALA HA . 10245 1 106 . 1 1 15 15 ALA HB1 H 1 1.415 0.030 . 1 . . . . 15 ALA HB . 10245 1 107 . 1 1 15 15 ALA HB2 H 1 1.415 0.030 . 1 . . . . 15 ALA HB . 10245 1 108 . 1 1 15 15 ALA HB3 H 1 1.415 0.030 . 1 . . . . 15 ALA HB . 10245 1 109 . 1 1 15 15 ALA C C 13 176.526 0.300 . 1 . . . . 15 ALA C . 10245 1 110 . 1 1 15 15 ALA CA C 13 49.818 0.300 . 1 . . . . 15 ALA CA . 10245 1 111 . 1 1 15 15 ALA CB C 13 18.287 0.300 . 1 . . . . 15 ALA CB . 10245 1 112 . 1 1 15 15 ALA N N 15 124.036 0.300 . 1 . . . . 15 ALA N . 10245 1 113 . 1 1 16 16 PRO HA H 1 4.029 0.030 . 1 . . . . 16 PRO HA . 10245 1 114 . 1 1 16 16 PRO HB2 H 1 1.894 0.030 . 2 . . . . 16 PRO HB2 . 10245 1 115 . 1 1 16 16 PRO HB3 H 1 2.346 0.030 . 2 . . . . 16 PRO HB3 . 10245 1 116 . 1 1 16 16 PRO HD2 H 1 3.671 0.030 . 2 . . . . 16 PRO HD2 . 10245 1 117 . 1 1 16 16 PRO HD3 H 1 4.019 0.030 . 2 . . . . 16 PRO HD3 . 10245 1 118 . 1 1 16 16 PRO HG2 H 1 1.890 0.030 . 2 . . . . 16 PRO HG2 . 10245 1 119 . 1 1 16 16 PRO HG3 H 1 2.314 0.030 . 2 . . . . 16 PRO HG3 . 10245 1 120 . 1 1 16 16 PRO C C 13 176.808 0.300 . 1 . . . . 16 PRO C . 10245 1 121 . 1 1 16 16 PRO CA C 13 64.065 0.300 . 1 . . . . 16 PRO CA . 10245 1 122 . 1 1 16 16 PRO CB C 13 31.485 0.300 . 1 . . . . 16 PRO CB . 10245 1 123 . 1 1 16 16 PRO CD C 13 50.824 0.300 . 1 . . . . 16 PRO CD . 10245 1 124 . 1 1 16 16 PRO CG C 13 28.702 0.300 . 1 . . . . 16 PRO CG . 10245 1 125 . 1 1 17 17 GLY H H 1 9.402 0.030 . 1 . . . . 17 GLY H . 10245 1 126 . 1 1 17 17 GLY HA2 H 1 3.448 0.030 . 2 . . . . 17 GLY HA2 . 10245 1 127 . 1 1 17 17 GLY HA3 H 1 4.511 0.030 . 2 . . . . 17 GLY HA3 . 10245 1 128 . 1 1 17 17 GLY C C 13 174.543 0.300 . 1 . . . . 17 GLY C . 10245 1 129 . 1 1 17 17 GLY CA C 13 44.752 0.300 . 1 . . . . 17 GLY CA . 10245 1 130 . 1 1 17 17 GLY N N 15 113.271 0.300 . 1 . . . . 17 GLY N . 10245 1 131 . 1 1 18 18 THR H H 1 7.741 0.030 . 1 . . . . 18 THR H . 10245 1 132 . 1 1 18 18 THR HA H 1 4.011 0.030 . 1 . . . . 18 THR HA . 10245 1 133 . 1 1 18 18 THR HB H 1 3.787 0.030 . 1 . . . . 18 THR HB . 10245 1 134 . 1 1 18 18 THR HG21 H 1 1.011 0.030 . 1 . . . . 18 THR HG2 . 10245 1 135 . 1 1 18 18 THR HG22 H 1 1.011 0.030 . 1 . . . . 18 THR HG2 . 10245 1 136 . 1 1 18 18 THR HG23 H 1 1.011 0.030 . 1 . . . . 18 THR HG2 . 10245 1 137 . 1 1 18 18 THR C C 13 173.079 0.300 . 1 . . . . 18 THR C . 10245 1 138 . 1 1 18 18 THR CA C 13 64.752 0.300 . 1 . . . . 18 THR CA . 10245 1 139 . 1 1 18 18 THR CB C 13 69.687 0.300 . 1 . . . . 18 THR CB . 10245 1 140 . 1 1 18 18 THR CG2 C 13 21.419 0.300 . 1 . . . . 18 THR CG2 . 10245 1 141 . 1 1 18 18 THR N N 15 118.533 0.300 . 1 . . . . 18 THR N . 10245 1 142 . 1 1 19 19 GLN H H 1 8.815 0.030 . 1 . . . . 19 GLN H . 10245 1 143 . 1 1 19 19 GLN HA H 1 5.156 0.030 . 1 . . . . 19 GLN HA . 10245 1 144 . 1 1 19 19 GLN HB2 H 1 1.628 0.030 . 2 . . . . 19 GLN HB2 . 10245 1 145 . 1 1 19 19 GLN HB3 H 1 1.934 0.030 . 2 . . . . 19 GLN HB3 . 10245 1 146 . 1 1 19 19 GLN HE21 H 1 6.784 0.030 . 2 . . . . 19 GLN HE21 . 10245 1 147 . 1 1 19 19 GLN HE22 H 1 7.467 0.030 . 2 . . . . 19 GLN HE22 . 10245 1 148 . 1 1 19 19 GLN HG2 H 1 2.321 0.030 . 2 . . . . 19 GLN HG2 . 10245 1 149 . 1 1 19 19 GLN HG3 H 1 2.458 0.030 . 2 . . . . 19 GLN HG3 . 10245 1 150 . 1 1 19 19 GLN C C 13 175.326 0.300 . 1 . . . . 19 GLN C . 10245 1 151 . 1 1 19 19 GLN CA C 13 54.943 0.300 . 1 . . . . 19 GLN CA . 10245 1 152 . 1 1 19 19 GLN CB C 13 29.699 0.300 . 1 . . . . 19 GLN CB . 10245 1 153 . 1 1 19 19 GLN CG C 13 34.295 0.300 . 1 . . . . 19 GLN CG . 10245 1 154 . 1 1 19 19 GLN N N 15 125.417 0.300 . 1 . . . . 19 GLN N . 10245 1 155 . 1 1 19 19 GLN NE2 N 15 111.024 0.300 . 1 . . . . 19 GLN NE2 . 10245 1 156 . 1 1 20 20 CYS H H 1 8.775 0.030 . 1 . . . . 20 CYS H . 10245 1 157 . 1 1 20 20 CYS HA H 1 4.655 0.030 . 1 . . . . 20 CYS HA . 10245 1 158 . 1 1 20 20 CYS HB2 H 1 1.731 0.030 . 2 . . . . 20 CYS HB2 . 10245 1 159 . 1 1 20 20 CYS HB3 H 1 2.354 0.030 . 2 . . . . 20 CYS HB3 . 10245 1 160 . 1 1 20 20 CYS C C 13 171.410 0.300 . 1 . . . . 20 CYS C . 10245 1 161 . 1 1 20 20 CYS CA C 13 56.527 0.300 . 1 . . . . 20 CYS CA . 10245 1 162 . 1 1 20 20 CYS CB C 13 33.412 0.300 . 1 . . . . 20 CYS CB . 10245 1 163 . 1 1 20 20 CYS N N 15 120.452 0.300 . 1 . . . . 20 CYS N . 10245 1 164 . 1 1 21 21 ILE H H 1 8.747 0.030 . 1 . . . . 21 ILE H . 10245 1 165 . 1 1 21 21 ILE HA H 1 5.179 0.030 . 1 . . . . 21 ILE HA . 10245 1 166 . 1 1 21 21 ILE HB H 1 1.317 0.030 . 1 . . . . 21 ILE HB . 10245 1 167 . 1 1 21 21 ILE HD11 H 1 0.737 0.030 . 1 . . . . 21 ILE HD1 . 10245 1 168 . 1 1 21 21 ILE HD12 H 1 0.737 0.030 . 1 . . . . 21 ILE HD1 . 10245 1 169 . 1 1 21 21 ILE HD13 H 1 0.737 0.030 . 1 . . . . 21 ILE HD1 . 10245 1 170 . 1 1 21 21 ILE HG12 H 1 1.222 0.030 . 2 . . . . 21 ILE HG12 . 10245 1 171 . 1 1 21 21 ILE HG13 H 1 0.877 0.030 . 2 . . . . 21 ILE HG13 . 10245 1 172 . 1 1 21 21 ILE HG21 H 1 0.767 0.030 . 1 . . . . 21 ILE HG2 . 10245 1 173 . 1 1 21 21 ILE HG22 H 1 0.767 0.030 . 1 . . . . 21 ILE HG2 . 10245 1 174 . 1 1 21 21 ILE HG23 H 1 0.767 0.030 . 1 . . . . 21 ILE HG2 . 10245 1 175 . 1 1 21 21 ILE C C 13 176.108 0.300 . 1 . . . . 21 ILE C . 10245 1 176 . 1 1 21 21 ILE CA C 13 58.024 0.300 . 1 . . . . 21 ILE CA . 10245 1 177 . 1 1 21 21 ILE CB C 13 41.619 0.300 . 1 . . . . 21 ILE CB . 10245 1 178 . 1 1 21 21 ILE CD1 C 13 13.539 0.300 . 1 . . . . 21 ILE CD1 . 10245 1 179 . 1 1 21 21 ILE CG1 C 13 27.483 0.300 . 1 . . . . 21 ILE CG1 . 10245 1 180 . 1 1 21 21 ILE CG2 C 13 17.678 0.300 . 1 . . . . 21 ILE CG2 . 10245 1 181 . 1 1 21 21 ILE N N 15 117.975 0.300 . 1 . . . . 21 ILE N . 10245 1 182 . 1 1 22 22 THR H H 1 8.685 0.030 . 1 . . . . 22 THR H . 10245 1 183 . 1 1 22 22 THR HA H 1 4.862 0.030 . 1 . . . . 22 THR HA . 10245 1 184 . 1 1 22 22 THR HB H 1 4.520 0.030 . 1 . . . . 22 THR HB . 10245 1 185 . 1 1 22 22 THR HG21 H 1 0.499 0.030 . 1 . . . . 22 THR HG2 . 10245 1 186 . 1 1 22 22 THR HG22 H 1 0.499 0.030 . 1 . . . . 22 THR HG2 . 10245 1 187 . 1 1 22 22 THR HG23 H 1 0.499 0.030 . 1 . . . . 22 THR HG2 . 10245 1 188 . 1 1 22 22 THR C C 13 178.036 0.300 . 1 . . . . 22 THR C . 10245 1 189 . 1 1 22 22 THR CA C 13 60.724 0.300 . 1 . . . . 22 THR CA . 10245 1 190 . 1 1 22 22 THR CB C 13 70.338 0.300 . 1 . . . . 22 THR CB . 10245 1 191 . 1 1 22 22 THR CG2 C 13 22.535 0.300 . 1 . . . . 22 THR CG2 . 10245 1 192 . 1 1 22 22 THR N N 15 114.708 0.300 . 1 . . . . 22 THR N . 10245 1 193 . 1 1 23 23 LYS H H 1 9.129 0.030 . 1 . . . . 23 LYS H . 10245 1 194 . 1 1 23 23 LYS HA H 1 4.320 0.030 . 1 . . . . 23 LYS HA . 10245 1 195 . 1 1 23 23 LYS HB2 H 1 1.633 0.030 . 2 . . . . 23 LYS HB2 . 10245 1 196 . 1 1 23 23 LYS HB3 H 1 1.899 0.030 . 2 . . . . 23 LYS HB3 . 10245 1 197 . 1 1 23 23 LYS HD2 H 1 1.559 0.030 . 1 . . . . 23 LYS HD2 . 10245 1 198 . 1 1 23 23 LYS HD3 H 1 1.559 0.030 . 1 . . . . 23 LYS HD3 . 10245 1 199 . 1 1 23 23 LYS HE2 H 1 2.910 0.030 . 1 . . . . 23 LYS HE2 . 10245 1 200 . 1 1 23 23 LYS HE3 H 1 2.910 0.030 . 1 . . . . 23 LYS HE3 . 10245 1 201 . 1 1 23 23 LYS HG2 H 1 1.306 0.030 . 1 . . . . 23 LYS HG2 . 10245 1 202 . 1 1 23 23 LYS HG3 H 1 1.306 0.030 . 1 . . . . 23 LYS HG3 . 10245 1 203 . 1 1 23 23 LYS C C 13 174.829 0.300 . 1 . . . . 23 LYS C . 10245 1 204 . 1 1 23 23 LYS CA C 13 56.511 0.300 . 1 . . . . 23 LYS CA . 10245 1 205 . 1 1 23 23 LYS CB C 13 34.078 0.300 . 1 . . . . 23 LYS CB . 10245 1 206 . 1 1 23 23 LYS CD C 13 29.555 0.300 . 1 . . . . 23 LYS CD . 10245 1 207 . 1 1 23 23 LYS CE C 13 41.813 0.300 . 1 . . . . 23 LYS CE . 10245 1 208 . 1 1 23 23 LYS CG C 13 24.934 0.300 . 1 . . . . 23 LYS CG . 10245 1 209 . 1 1 23 23 LYS N N 15 120.697 0.300 . 1 . . . . 23 LYS N . 10245 1 210 . 1 1 24 24 CYS H H 1 7.861 0.030 . 1 . . . . 24 CYS H . 10245 1 211 . 1 1 24 24 CYS HA H 1 4.889 0.030 . 1 . . . . 24 CYS HA . 10245 1 212 . 1 1 24 24 CYS HB2 H 1 3.039 0.030 . 2 . . . . 24 CYS HB2 . 10245 1 213 . 1 1 24 24 CYS HB3 H 1 3.396 0.030 . 2 . . . . 24 CYS HB3 . 10245 1 214 . 1 1 24 24 CYS C C 13 170.461 0.300 . 1 . . . . 24 CYS C . 10245 1 215 . 1 1 24 24 CYS CA C 13 54.854 0.300 . 1 . . . . 24 CYS CA . 10245 1 216 . 1 1 24 24 CYS CB C 13 30.724 0.300 . 1 . . . . 24 CYS CB . 10245 1 217 . 1 1 24 24 CYS N N 15 113.467 0.300 . 1 . . . . 24 CYS N . 10245 1 218 . 1 1 25 25 GLU H H 1 8.231 0.030 . 1 . . . . 25 GLU H . 10245 1 219 . 1 1 25 25 GLU HA H 1 4.611 0.030 . 1 . . . . 25 GLU HA . 10245 1 220 . 1 1 25 25 GLU HB2 H 1 2.108 0.030 . 1 . . . . 25 GLU HB2 . 10245 1 221 . 1 1 25 25 GLU HB3 H 1 2.108 0.030 . 1 . . . . 25 GLU HB3 . 10245 1 222 . 1 1 25 25 GLU HG2 H 1 2.251 0.030 . 2 . . . . 25 GLU HG2 . 10245 1 223 . 1 1 25 25 GLU HG3 H 1 2.327 0.030 . 2 . . . . 25 GLU HG3 . 10245 1 224 . 1 1 25 25 GLU C C 13 175.344 0.300 . 1 . . . . 25 GLU C . 10245 1 225 . 1 1 25 25 GLU CA C 13 54.388 0.300 . 1 . . . . 25 GLU CA . 10245 1 226 . 1 1 25 25 GLU CB C 13 32.517 0.300 . 1 . . . . 25 GLU CB . 10245 1 227 . 1 1 25 25 GLU CG C 13 35.697 0.300 . 1 . . . . 25 GLU CG . 10245 1 228 . 1 1 25 25 GLU N N 15 115.180 0.300 . 1 . . . . 25 GLU N . 10245 1 229 . 1 1 26 26 HIS H H 1 8.260 0.030 . 1 . . . . 26 HIS H . 10245 1 230 . 1 1 26 26 HIS HA H 1 4.710 0.030 . 1 . . . . 26 HIS HA . 10245 1 231 . 1 1 26 26 HIS HB2 H 1 1.703 0.030 . 2 . . . . 26 HIS HB2 . 10245 1 232 . 1 1 26 26 HIS HB3 H 1 1.807 0.030 . 2 . . . . 26 HIS HB3 . 10245 1 233 . 1 1 26 26 HIS HD2 H 1 7.248 0.030 . 1 . . . . 26 HIS HD2 . 10245 1 234 . 1 1 26 26 HIS HE1 H 1 7.902 0.030 . 1 . . . . 26 HIS HE1 . 10245 1 235 . 1 1 26 26 HIS C C 13 174.118 0.300 . 1 . . . . 26 HIS C . 10245 1 236 . 1 1 26 26 HIS CA C 13 55.610 0.300 . 1 . . . . 26 HIS CA . 10245 1 237 . 1 1 26 26 HIS CB C 13 32.193 0.300 . 1 . . . . 26 HIS CB . 10245 1 238 . 1 1 26 26 HIS CD2 C 13 118.492 0.300 . 1 . . . . 26 HIS CD2 . 10245 1 239 . 1 1 26 26 HIS CE1 C 13 139.424 0.300 . 1 . . . . 26 HIS CE1 . 10245 1 240 . 1 1 26 26 HIS N N 15 124.244 0.300 . 1 . . . . 26 HIS N . 10245 1 241 . 1 1 27 27 THR H H 1 8.143 0.030 . 1 . . . . 27 THR H . 10245 1 242 . 1 1 27 27 THR HA H 1 4.294 0.030 . 1 . . . . 27 THR HA . 10245 1 243 . 1 1 27 27 THR HB H 1 4.299 0.030 . 1 . . . . 27 THR HB . 10245 1 244 . 1 1 27 27 THR HG21 H 1 1.076 0.030 . 1 . . . . 27 THR HG2 . 10245 1 245 . 1 1 27 27 THR HG22 H 1 1.076 0.030 . 1 . . . . 27 THR HG2 . 10245 1 246 . 1 1 27 27 THR HG23 H 1 1.076 0.030 . 1 . . . . 27 THR HG2 . 10245 1 247 . 1 1 27 27 THR C C 13 174.697 0.300 . 1 . . . . 27 THR C . 10245 1 248 . 1 1 27 27 THR CA C 13 61.406 0.300 . 1 . . . . 27 THR CA . 10245 1 249 . 1 1 27 27 THR CB C 13 69.782 0.300 . 1 . . . . 27 THR CB . 10245 1 250 . 1 1 27 27 THR CG2 C 13 21.759 0.300 . 1 . . . . 27 THR CG2 . 10245 1 251 . 1 1 27 27 THR N N 15 113.634 0.300 . 1 . . . . 27 THR N . 10245 1 252 . 1 1 28 28 ARG H H 1 7.821 0.030 . 1 . . . . 28 ARG H . 10245 1 253 . 1 1 28 28 ARG HA H 1 4.653 0.030 . 1 . . . . 28 ARG HA . 10245 1 254 . 1 1 28 28 ARG HB2 H 1 1.703 0.030 . 2 . . . . 28 ARG HB2 . 10245 1 255 . 1 1 28 28 ARG HB3 H 1 1.539 0.030 . 2 . . . . 28 ARG HB3 . 10245 1 256 . 1 1 28 28 ARG HD2 H 1 3.159 0.030 . 2 . . . . 28 ARG HD2 . 10245 1 257 . 1 1 28 28 ARG HD3 H 1 3.113 0.030 . 2 . . . . 28 ARG HD3 . 10245 1 258 . 1 1 28 28 ARG HG2 H 1 1.436 0.030 . 2 . . . . 28 ARG HG2 . 10245 1 259 . 1 1 28 28 ARG HG3 H 1 1.510 0.030 . 2 . . . . 28 ARG HG3 . 10245 1 260 . 1 1 28 28 ARG C C 13 172.511 0.300 . 1 . . . . 28 ARG C . 10245 1 261 . 1 1 28 28 ARG CA C 13 53.322 0.300 . 1 . . . . 28 ARG CA . 10245 1 262 . 1 1 28 28 ARG CB C 13 29.668 0.300 . 1 . . . . 28 ARG CB . 10245 1 263 . 1 1 28 28 ARG CD C 13 43.483 0.300 . 1 . . . . 28 ARG CD . 10245 1 264 . 1 1 28 28 ARG CG C 13 26.568 0.300 . 1 . . . . 28 ARG CG . 10245 1 265 . 1 1 28 28 ARG N N 15 121.366 0.300 . 1 . . . . 28 ARG N . 10245 1 266 . 1 1 29 29 PRO HA H 1 4.238 0.030 . 1 . . . . 29 PRO HA . 10245 1 267 . 1 1 29 29 PRO HB2 H 1 2.212 0.030 . 2 . . . . 29 PRO HB2 . 10245 1 268 . 1 1 29 29 PRO HB3 H 1 1.683 0.030 . 2 . . . . 29 PRO HB3 . 10245 1 269 . 1 1 29 29 PRO HD2 H 1 3.499 0.030 . 2 . . . . 29 PRO HD2 . 10245 1 270 . 1 1 29 29 PRO HD3 H 1 2.780 0.030 . 2 . . . . 29 PRO HD3 . 10245 1 271 . 1 1 29 29 PRO HG2 H 1 1.745 0.030 . 2 . . . . 29 PRO HG2 . 10245 1 272 . 1 1 29 29 PRO HG3 H 1 1.871 0.030 . 2 . . . . 29 PRO HG3 . 10245 1 273 . 1 1 29 29 PRO C C 13 177.792 0.300 . 1 . . . . 29 PRO C . 10245 1 274 . 1 1 29 29 PRO CA C 13 62.667 0.300 . 1 . . . . 29 PRO CA . 10245 1 275 . 1 1 29 29 PRO CB C 13 32.988 0.300 . 1 . . . . 29 PRO CB . 10245 1 276 . 1 1 29 29 PRO CD C 13 50.573 0.300 . 1 . . . . 29 PRO CD . 10245 1 277 . 1 1 29 29 PRO CG C 13 27.331 0.300 . 1 . . . . 29 PRO CG . 10245 1 278 . 1 1 30 30 LYS H H 1 8.430 0.030 . 1 . . . . 30 LYS H . 10245 1 279 . 1 1 30 30 LYS HA H 1 4.485 0.030 . 1 . . . . 30 LYS HA . 10245 1 280 . 1 1 30 30 LYS HB2 H 1 1.906 0.030 . 2 . . . . 30 LYS HB2 . 10245 1 281 . 1 1 30 30 LYS HB3 H 1 1.396 0.030 . 2 . . . . 30 LYS HB3 . 10245 1 282 . 1 1 30 30 LYS HD2 H 1 1.741 0.030 . 1 . . . . 30 LYS HD2 . 10245 1 283 . 1 1 30 30 LYS HD3 H 1 1.741 0.030 . 1 . . . . 30 LYS HD3 . 10245 1 284 . 1 1 30 30 LYS HE2 H 1 3.057 0.030 . 1 . . . . 30 LYS HE2 . 10245 1 285 . 1 1 30 30 LYS HE3 H 1 3.057 0.030 . 1 . . . . 30 LYS HE3 . 10245 1 286 . 1 1 30 30 LYS HG2 H 1 1.497 0.030 . 2 . . . . 30 LYS HG2 . 10245 1 287 . 1 1 30 30 LYS HG3 H 1 1.674 0.030 . 2 . . . . 30 LYS HG3 . 10245 1 288 . 1 1 30 30 LYS C C 13 174.255 0.300 . 1 . . . . 30 LYS C . 10245 1 289 . 1 1 30 30 LYS CA C 13 54.724 0.300 . 1 . . . . 30 LYS CA . 10245 1 290 . 1 1 30 30 LYS CB C 13 31.099 0.300 . 1 . . . . 30 LYS CB . 10245 1 291 . 1 1 30 30 LYS CD C 13 29.040 0.300 . 1 . . . . 30 LYS CD . 10245 1 292 . 1 1 30 30 LYS CE C 13 42.111 0.300 . 1 . . . . 30 LYS CE . 10245 1 293 . 1 1 30 30 LYS CG C 13 25.333 0.300 . 1 . . . . 30 LYS CG . 10245 1 294 . 1 1 30 30 LYS N N 15 123.239 0.300 . 1 . . . . 30 LYS N . 10245 1 295 . 1 1 31 31 PRO HA H 1 4.273 0.030 . 1 . . . . 31 PRO HA . 10245 1 296 . 1 1 31 31 PRO HB2 H 1 1.805 0.030 . 2 . . . . 31 PRO HB2 . 10245 1 297 . 1 1 31 31 PRO HB3 H 1 2.283 0.030 . 2 . . . . 31 PRO HB3 . 10245 1 298 . 1 1 31 31 PRO HD2 H 1 3.540 0.030 . 2 . . . . 31 PRO HD2 . 10245 1 299 . 1 1 31 31 PRO HD3 H 1 3.803 0.030 . 2 . . . . 31 PRO HD3 . 10245 1 300 . 1 1 31 31 PRO HG2 H 1 1.975 0.030 . 2 . . . . 31 PRO HG2 . 10245 1 301 . 1 1 31 31 PRO HG3 H 1 2.130 0.030 . 2 . . . . 31 PRO HG3 . 10245 1 302 . 1 1 31 31 PRO C C 13 177.664 0.300 . 1 . . . . 31 PRO C . 10245 1 303 . 1 1 31 31 PRO CA C 13 64.991 0.300 . 1 . . . . 31 PRO CA . 10245 1 304 . 1 1 31 31 PRO CB C 13 31.339 0.300 . 1 . . . . 31 PRO CB . 10245 1 305 . 1 1 31 31 PRO CD C 13 50.106 0.300 . 1 . . . . 31 PRO CD . 10245 1 306 . 1 1 31 31 PRO CG C 13 28.091 0.300 . 1 . . . . 31 PRO CG . 10245 1 307 . 1 1 32 32 GLY H H 1 8.775 0.030 . 1 . . . . 32 GLY H . 10245 1 308 . 1 1 32 32 GLY HA2 H 1 3.703 0.030 . 2 . . . . 32 GLY HA2 . 10245 1 309 . 1 1 32 32 GLY HA3 H 1 4.291 0.030 . 2 . . . . 32 GLY HA3 . 10245 1 310 . 1 1 32 32 GLY C C 13 174.724 0.300 . 1 . . . . 32 GLY C . 10245 1 311 . 1 1 32 32 GLY CA C 13 45.151 0.300 . 1 . . . . 32 GLY CA . 10245 1 312 . 1 1 32 32 GLY N N 15 113.646 0.300 . 1 . . . . 32 GLY N . 10245 1 313 . 1 1 33 33 GLU H H 1 8.295 0.030 . 1 . . . . 33 GLU H . 10245 1 314 . 1 1 33 33 GLU HA H 1 4.741 0.030 . 1 . . . . 33 GLU HA . 10245 1 315 . 1 1 33 33 GLU HB2 H 1 2.402 0.030 . 2 . . . . 33 GLU HB2 . 10245 1 316 . 1 1 33 33 GLU HB3 H 1 2.589 0.030 . 2 . . . . 33 GLU HB3 . 10245 1 317 . 1 1 33 33 GLU HG2 H 1 2.098 0.030 . 2 . . . . 33 GLU HG2 . 10245 1 318 . 1 1 33 33 GLU HG3 H 1 2.175 0.030 . 2 . . . . 33 GLU HG3 . 10245 1 319 . 1 1 33 33 GLU C C 13 176.279 0.300 . 1 . . . . 33 GLU C . 10245 1 320 . 1 1 33 33 GLU CA C 13 55.175 0.300 . 1 . . . . 33 GLU CA . 10245 1 321 . 1 1 33 33 GLU CB C 13 31.118 0.300 . 1 . . . . 33 GLU CB . 10245 1 322 . 1 1 33 33 GLU CG C 13 36.469 0.300 . 1 . . . . 33 GLU CG . 10245 1 323 . 1 1 33 33 GLU N N 15 119.806 0.300 . 1 . . . . 33 GLU N . 10245 1 324 . 1 1 34 34 LEU H H 1 7.941 0.030 . 1 . . . . 34 LEU H . 10245 1 325 . 1 1 34 34 LEU HA H 1 4.404 0.030 . 1 . . . . 34 LEU HA . 10245 1 326 . 1 1 34 34 LEU HB2 H 1 1.376 0.030 . 2 . . . . 34 LEU HB2 . 10245 1 327 . 1 1 34 34 LEU HB3 H 1 1.591 0.030 . 2 . . . . 34 LEU HB3 . 10245 1 328 . 1 1 34 34 LEU HD11 H 1 0.729 0.030 . 1 . . . . 34 LEU HD1 . 10245 1 329 . 1 1 34 34 LEU HD12 H 1 0.729 0.030 . 1 . . . . 34 LEU HD1 . 10245 1 330 . 1 1 34 34 LEU HD13 H 1 0.729 0.030 . 1 . . . . 34 LEU HD1 . 10245 1 331 . 1 1 34 34 LEU HD21 H 1 0.768 0.030 . 1 . . . . 34 LEU HD2 . 10245 1 332 . 1 1 34 34 LEU HD22 H 1 0.768 0.030 . 1 . . . . 34 LEU HD2 . 10245 1 333 . 1 1 34 34 LEU HD23 H 1 0.768 0.030 . 1 . . . . 34 LEU HD2 . 10245 1 334 . 1 1 34 34 LEU HG H 1 1.601 0.030 . 1 . . . . 34 LEU HG . 10245 1 335 . 1 1 34 34 LEU C C 13 176.614 0.300 . 1 . . . . 34 LEU C . 10245 1 336 . 1 1 34 34 LEU CA C 13 54.430 0.300 . 1 . . . . 34 LEU CA . 10245 1 337 . 1 1 34 34 LEU CB C 13 44.288 0.300 . 1 . . . . 34 LEU CB . 10245 1 338 . 1 1 34 34 LEU CD1 C 13 24.647 0.300 . 2 . . . . 34 LEU CD1 . 10245 1 339 . 1 1 34 34 LEU CD2 C 13 26.612 0.300 . 2 . . . . 34 LEU CD2 . 10245 1 340 . 1 1 34 34 LEU CG C 13 26.746 0.300 . 1 . . . . 34 LEU CG . 10245 1 341 . 1 1 34 34 LEU N N 15 120.062 0.300 . 1 . . . . 34 LEU N . 10245 1 342 . 1 1 35 35 ALA H H 1 8.261 0.030 . 1 . . . . 35 ALA H . 10245 1 343 . 1 1 35 35 ALA HA H 1 4.714 0.030 . 1 . . . . 35 ALA HA . 10245 1 344 . 1 1 35 35 ALA HB1 H 1 1.263 0.030 . 1 . . . . 35 ALA HB . 10245 1 345 . 1 1 35 35 ALA HB2 H 1 1.263 0.030 . 1 . . . . 35 ALA HB . 10245 1 346 . 1 1 35 35 ALA HB3 H 1 1.263 0.030 . 1 . . . . 35 ALA HB . 10245 1 347 . 1 1 35 35 ALA C C 13 177.114 0.300 . 1 . . . . 35 ALA C . 10245 1 348 . 1 1 35 35 ALA CA C 13 50.838 0.300 . 1 . . . . 35 ALA CA . 10245 1 349 . 1 1 35 35 ALA CB C 13 20.113 0.300 . 1 . . . . 35 ALA CB . 10245 1 350 . 1 1 35 35 ALA N N 15 124.259 0.300 . 1 . . . . 35 ALA N . 10245 1 351 . 1 1 36 36 PHE H H 1 7.774 0.030 . 1 . . . . 36 PHE H . 10245 1 352 . 1 1 36 36 PHE HA H 1 4.824 0.030 . 1 . . . . 36 PHE HA . 10245 1 353 . 1 1 36 36 PHE HB2 H 1 3.318 0.030 . 2 . . . . 36 PHE HB2 . 10245 1 354 . 1 1 36 36 PHE HB3 H 1 3.474 0.030 . 2 . . . . 36 PHE HB3 . 10245 1 355 . 1 1 36 36 PHE HD1 H 1 7.006 0.030 . 1 . . . . 36 PHE HD1 . 10245 1 356 . 1 1 36 36 PHE HD2 H 1 7.006 0.030 . 1 . . . . 36 PHE HD2 . 10245 1 357 . 1 1 36 36 PHE HE1 H 1 7.539 0.030 . 1 . . . . 36 PHE HE1 . 10245 1 358 . 1 1 36 36 PHE HE2 H 1 7.539 0.030 . 1 . . . . 36 PHE HE2 . 10245 1 359 . 1 1 36 36 PHE HZ H 1 7.017 0.030 . 1 . . . . 36 PHE HZ . 10245 1 360 . 1 1 36 36 PHE C C 13 174.015 0.300 . 1 . . . . 36 PHE C . 10245 1 361 . 1 1 36 36 PHE CA C 13 56.914 0.300 . 1 . . . . 36 PHE CA . 10245 1 362 . 1 1 36 36 PHE CB C 13 39.502 0.300 . 1 . . . . 36 PHE CB . 10245 1 363 . 1 1 36 36 PHE CD1 C 13 133.232 0.300 . 1 . . . . 36 PHE CD1 . 10245 1 364 . 1 1 36 36 PHE CD2 C 13 133.232 0.300 . 1 . . . . 36 PHE CD2 . 10245 1 365 . 1 1 36 36 PHE CE1 C 13 132.176 0.300 . 1 . . . . 36 PHE CE1 . 10245 1 366 . 1 1 36 36 PHE CE2 C 13 132.176 0.300 . 1 . . . . 36 PHE CE2 . 10245 1 367 . 1 1 36 36 PHE CZ C 13 130.409 0.300 . 1 . . . . 36 PHE CZ . 10245 1 368 . 1 1 36 36 PHE N N 15 112.482 0.300 . 1 . . . . 36 PHE N . 10245 1 369 . 1 1 37 37 ARG H H 1 9.005 0.030 . 1 . . . . 37 ARG H . 10245 1 370 . 1 1 37 37 ARG HA H 1 4.642 0.030 . 1 . . . . 37 ARG HA . 10245 1 371 . 1 1 37 37 ARG HB2 H 1 1.993 0.030 . 2 . . . . 37 ARG HB2 . 10245 1 372 . 1 1 37 37 ARG HB3 H 1 1.925 0.030 . 2 . . . . 37 ARG HB3 . 10245 1 373 . 1 1 37 37 ARG HD2 H 1 3.217 0.030 . 1 . . . . 37 ARG HD2 . 10245 1 374 . 1 1 37 37 ARG HD3 H 1 3.217 0.030 . 1 . . . . 37 ARG HD3 . 10245 1 375 . 1 1 37 37 ARG HG2 H 1 1.780 0.030 . 2 . . . . 37 ARG HG2 . 10245 1 376 . 1 1 37 37 ARG HG3 H 1 1.682 0.030 . 2 . . . . 37 ARG HG3 . 10245 1 377 . 1 1 37 37 ARG C C 13 176.379 0.300 . 1 . . . . 37 ARG C . 10245 1 378 . 1 1 37 37 ARG CA C 13 53.829 0.300 . 1 . . . . 37 ARG CA . 10245 1 379 . 1 1 37 37 ARG CB C 13 32.058 0.300 . 1 . . . . 37 ARG CB . 10245 1 380 . 1 1 37 37 ARG CD C 13 43.101 0.300 . 1 . . . . 37 ARG CD . 10245 1 381 . 1 1 37 37 ARG CG C 13 27.571 0.300 . 1 . . . . 37 ARG CG . 10245 1 382 . 1 1 37 37 ARG N N 15 121.093 0.300 . 1 . . . . 37 ARG N . 10245 1 383 . 1 1 38 38 LYS H H 1 8.785 0.030 . 1 . . . . 38 LYS H . 10245 1 384 . 1 1 38 38 LYS HA H 1 3.797 0.030 . 1 . . . . 38 LYS HA . 10245 1 385 . 1 1 38 38 LYS HB2 H 1 1.359 0.030 . 2 . . . . 38 LYS HB2 . 10245 1 386 . 1 1 38 38 LYS HB3 H 1 1.710 0.030 . 2 . . . . 38 LYS HB3 . 10245 1 387 . 1 1 38 38 LYS HD2 H 1 1.633 0.030 . 1 . . . . 38 LYS HD2 . 10245 1 388 . 1 1 38 38 LYS HD3 H 1 1.633 0.030 . 1 . . . . 38 LYS HD3 . 10245 1 389 . 1 1 38 38 LYS HE2 H 1 2.935 0.030 . 1 . . . . 38 LYS HE2 . 10245 1 390 . 1 1 38 38 LYS HE3 H 1 2.935 0.030 . 1 . . . . 38 LYS HE3 . 10245 1 391 . 1 1 38 38 LYS HG2 H 1 0.998 0.030 . 2 . . . . 38 LYS HG2 . 10245 1 392 . 1 1 38 38 LYS HG3 H 1 1.178 0.030 . 2 . . . . 38 LYS HG3 . 10245 1 393 . 1 1 38 38 LYS C C 13 177.537 0.300 . 1 . . . . 38 LYS C . 10245 1 394 . 1 1 38 38 LYS CA C 13 58.653 0.300 . 1 . . . . 38 LYS CA . 10245 1 395 . 1 1 38 38 LYS CB C 13 32.737 0.300 . 1 . . . . 38 LYS CB . 10245 1 396 . 1 1 38 38 LYS CD C 13 29.698 0.300 . 1 . . . . 38 LYS CD . 10245 1 397 . 1 1 38 38 LYS CE C 13 41.993 0.300 . 1 . . . . 38 LYS CE . 10245 1 398 . 1 1 38 38 LYS CG C 13 25.382 0.300 . 1 . . . . 38 LYS CG . 10245 1 399 . 1 1 38 38 LYS N N 15 123.708 0.300 . 1 . . . . 38 LYS N . 10245 1 400 . 1 1 39 39 GLY H H 1 8.382 0.030 . 1 . . . . 39 GLY H . 10245 1 401 . 1 1 39 39 GLY HA2 H 1 3.484 0.030 . 2 . . . . 39 GLY HA2 . 10245 1 402 . 1 1 39 39 GLY HA3 H 1 4.286 0.030 . 2 . . . . 39 GLY HA3 . 10245 1 403 . 1 1 39 39 GLY C C 13 173.551 0.300 . 1 . . . . 39 GLY C . 10245 1 404 . 1 1 39 39 GLY CA C 13 45.247 0.300 . 1 . . . . 39 GLY CA . 10245 1 405 . 1 1 39 39 GLY N N 15 117.551 0.300 . 1 . . . . 39 GLY N . 10245 1 406 . 1 1 40 40 ASP H H 1 7.591 0.030 . 1 . . . . 40 ASP H . 10245 1 407 . 1 1 40 40 ASP HA H 1 4.510 0.030 . 1 . . . . 40 ASP HA . 10245 1 408 . 1 1 40 40 ASP HB2 H 1 2.539 0.030 . 2 . . . . 40 ASP HB2 . 10245 1 409 . 1 1 40 40 ASP HB3 H 1 2.886 0.030 . 2 . . . . 40 ASP HB3 . 10245 1 410 . 1 1 40 40 ASP C C 13 174.370 0.300 . 1 . . . . 40 ASP C . 10245 1 411 . 1 1 40 40 ASP CA C 13 54.504 0.300 . 1 . . . . 40 ASP CA . 10245 1 412 . 1 1 40 40 ASP CB C 13 41.386 0.300 . 1 . . . . 40 ASP CB . 10245 1 413 . 1 1 40 40 ASP N N 15 123.024 0.300 . 1 . . . . 40 ASP N . 10245 1 414 . 1 1 41 41 VAL H H 1 8.096 0.030 . 1 . . . . 41 VAL H . 10245 1 415 . 1 1 41 41 VAL HA H 1 4.522 0.030 . 1 . . . . 41 VAL HA . 10245 1 416 . 1 1 41 41 VAL HB H 1 1.466 0.030 . 1 . . . . 41 VAL HB . 10245 1 417 . 1 1 41 41 VAL HG11 H 1 0.795 0.030 . 1 . . . . 41 VAL HG1 . 10245 1 418 . 1 1 41 41 VAL HG12 H 1 0.795 0.030 . 1 . . . . 41 VAL HG1 . 10245 1 419 . 1 1 41 41 VAL HG13 H 1 0.795 0.030 . 1 . . . . 41 VAL HG1 . 10245 1 420 . 1 1 41 41 VAL HG21 H 1 0.314 0.030 . 1 . . . . 41 VAL HG2 . 10245 1 421 . 1 1 41 41 VAL HG22 H 1 0.314 0.030 . 1 . . . . 41 VAL HG2 . 10245 1 422 . 1 1 41 41 VAL HG23 H 1 0.314 0.030 . 1 . . . . 41 VAL HG2 . 10245 1 423 . 1 1 41 41 VAL C C 13 175.926 0.300 . 1 . . . . 41 VAL C . 10245 1 424 . 1 1 41 41 VAL CA C 13 61.385 0.300 . 1 . . . . 41 VAL CA . 10245 1 425 . 1 1 41 41 VAL CB C 13 32.014 0.300 . 1 . . . . 41 VAL CB . 10245 1 426 . 1 1 41 41 VAL CG1 C 13 21.686 0.300 . 2 . . . . 41 VAL CG1 . 10245 1 427 . 1 1 41 41 VAL CG2 C 13 21.424 0.300 . 2 . . . . 41 VAL CG2 . 10245 1 428 . 1 1 41 41 VAL N N 15 120.026 0.300 . 1 . . . . 41 VAL N . 10245 1 429 . 1 1 42 42 VAL H H 1 8.567 0.030 . 1 . . . . 42 VAL H . 10245 1 430 . 1 1 42 42 VAL HA H 1 5.140 0.030 . 1 . . . . 42 VAL HA . 10245 1 431 . 1 1 42 42 VAL HB H 1 1.715 0.030 . 1 . . . . 42 VAL HB . 10245 1 432 . 1 1 42 42 VAL HG11 H 1 0.524 0.030 . 1 . . . . 42 VAL HG1 . 10245 1 433 . 1 1 42 42 VAL HG12 H 1 0.524 0.030 . 1 . . . . 42 VAL HG1 . 10245 1 434 . 1 1 42 42 VAL HG13 H 1 0.524 0.030 . 1 . . . . 42 VAL HG1 . 10245 1 435 . 1 1 42 42 VAL HG21 H 1 0.246 0.030 . 1 . . . . 42 VAL HG2 . 10245 1 436 . 1 1 42 42 VAL HG22 H 1 0.246 0.030 . 1 . . . . 42 VAL HG2 . 10245 1 437 . 1 1 42 42 VAL HG23 H 1 0.246 0.030 . 1 . . . . 42 VAL HG2 . 10245 1 438 . 1 1 42 42 VAL C C 13 173.951 0.300 . 1 . . . . 42 VAL C . 10245 1 439 . 1 1 42 42 VAL CA C 13 57.442 0.300 . 1 . . . . 42 VAL CA . 10245 1 440 . 1 1 42 42 VAL CB C 13 34.841 0.300 . 1 . . . . 42 VAL CB . 10245 1 441 . 1 1 42 42 VAL CG1 C 13 20.412 0.300 . 2 . . . . 42 VAL CG1 . 10245 1 442 . 1 1 42 42 VAL CG2 C 13 19.298 0.300 . 2 . . . . 42 VAL CG2 . 10245 1 443 . 1 1 42 42 VAL N N 15 117.698 0.300 . 1 . . . . 42 VAL N . 10245 1 444 . 1 1 43 43 THR H H 1 8.801 0.030 . 1 . . . . 43 THR H . 10245 1 445 . 1 1 43 43 THR HA H 1 4.921 0.030 . 1 . . . . 43 THR HA . 10245 1 446 . 1 1 43 43 THR HB H 1 3.911 0.030 . 1 . . . . 43 THR HB . 10245 1 447 . 1 1 43 43 THR HG21 H 1 1.046 0.030 . 1 . . . . 43 THR HG2 . 10245 1 448 . 1 1 43 43 THR HG22 H 1 1.046 0.030 . 1 . . . . 43 THR HG2 . 10245 1 449 . 1 1 43 43 THR HG23 H 1 1.046 0.030 . 1 . . . . 43 THR HG2 . 10245 1 450 . 1 1 43 43 THR C C 13 174.845 0.300 . 1 . . . . 43 THR C . 10245 1 451 . 1 1 43 43 THR CA C 13 61.872 0.300 . 1 . . . . 43 THR CA . 10245 1 452 . 1 1 43 43 THR CB C 13 71.197 0.300 . 1 . . . . 43 THR CB . 10245 1 453 . 1 1 43 43 THR CG2 C 13 21.780 0.300 . 1 . . . . 43 THR CG2 . 10245 1 454 . 1 1 43 43 THR N N 15 117.094 0.300 . 1 . . . . 43 THR N . 10245 1 455 . 1 1 44 44 ILE H H 1 8.928 0.030 . 1 . . . . 44 ILE H . 10245 1 456 . 1 1 44 44 ILE HA H 1 3.670 0.030 . 1 . . . . 44 ILE HA . 10245 1 457 . 1 1 44 44 ILE HB H 1 2.168 0.030 . 1 . . . . 44 ILE HB . 10245 1 458 . 1 1 44 44 ILE HD11 H 1 0.099 0.030 . 1 . . . . 44 ILE HD1 . 10245 1 459 . 1 1 44 44 ILE HD12 H 1 0.099 0.030 . 1 . . . . 44 ILE HD1 . 10245 1 460 . 1 1 44 44 ILE HD13 H 1 0.099 0.030 . 1 . . . . 44 ILE HD1 . 10245 1 461 . 1 1 44 44 ILE HG12 H 1 0.895 0.030 . 2 . . . . 44 ILE HG12 . 10245 1 462 . 1 1 44 44 ILE HG13 H 1 1.368 0.030 . 2 . . . . 44 ILE HG13 . 10245 1 463 . 1 1 44 44 ILE HG21 H 1 0.764 0.030 . 1 . . . . 44 ILE HG2 . 10245 1 464 . 1 1 44 44 ILE HG22 H 1 0.764 0.030 . 1 . . . . 44 ILE HG2 . 10245 1 465 . 1 1 44 44 ILE HG23 H 1 0.764 0.030 . 1 . . . . 44 ILE HG2 . 10245 1 466 . 1 1 44 44 ILE C C 13 175.344 0.300 . 1 . . . . 44 ILE C . 10245 1 467 . 1 1 44 44 ILE CA C 13 61.165 0.300 . 1 . . . . 44 ILE CA . 10245 1 468 . 1 1 44 44 ILE CB C 13 36.196 0.300 . 1 . . . . 44 ILE CB . 10245 1 469 . 1 1 44 44 ILE CD1 C 13 9.455 0.300 . 1 . . . . 44 ILE CD1 . 10245 1 470 . 1 1 44 44 ILE CG1 C 13 27.125 0.300 . 1 . . . . 44 ILE CG1 . 10245 1 471 . 1 1 44 44 ILE CG2 C 13 18.184 0.300 . 1 . . . . 44 ILE CG2 . 10245 1 472 . 1 1 44 44 ILE N N 15 125.313 0.300 . 1 . . . . 44 ILE N . 10245 1 473 . 1 1 45 45 LEU H H 1 9.466 0.030 . 1 . . . . 45 LEU H . 10245 1 474 . 1 1 45 45 LEU HA H 1 4.741 0.030 . 1 . . . . 45 LEU HA . 10245 1 475 . 1 1 45 45 LEU HB2 H 1 1.496 0.030 . 1 . . . . 45 LEU HB2 . 10245 1 476 . 1 1 45 45 LEU HB3 H 1 1.496 0.030 . 1 . . . . 45 LEU HB3 . 10245 1 477 . 1 1 45 45 LEU HD11 H 1 0.762 0.030 . 1 . . . . 45 LEU HD1 . 10245 1 478 . 1 1 45 45 LEU HD12 H 1 0.762 0.030 . 1 . . . . 45 LEU HD1 . 10245 1 479 . 1 1 45 45 LEU HD13 H 1 0.762 0.030 . 1 . . . . 45 LEU HD1 . 10245 1 480 . 1 1 45 45 LEU HD21 H 1 0.810 0.030 . 1 . . . . 45 LEU HD2 . 10245 1 481 . 1 1 45 45 LEU HD22 H 1 0.810 0.030 . 1 . . . . 45 LEU HD2 . 10245 1 482 . 1 1 45 45 LEU HD23 H 1 0.810 0.030 . 1 . . . . 45 LEU HD2 . 10245 1 483 . 1 1 45 45 LEU HG H 1 1.623 0.030 . 1 . . . . 45 LEU HG . 10245 1 484 . 1 1 45 45 LEU C C 13 176.905 0.300 . 1 . . . . 45 LEU C . 10245 1 485 . 1 1 45 45 LEU CA C 13 55.633 0.300 . 1 . . . . 45 LEU CA . 10245 1 486 . 1 1 45 45 LEU CB C 13 42.521 0.300 . 1 . . . . 45 LEU CB . 10245 1 487 . 1 1 45 45 LEU CD1 C 13 26.049 0.300 . 2 . . . . 45 LEU CD1 . 10245 1 488 . 1 1 45 45 LEU CD2 C 13 21.755 0.300 . 2 . . . . 45 LEU CD2 . 10245 1 489 . 1 1 45 45 LEU CG C 13 26.612 0.300 . 1 . . . . 45 LEU CG . 10245 1 490 . 1 1 45 45 LEU N N 15 128.545 0.300 . 1 . . . . 45 LEU N . 10245 1 491 . 1 1 46 46 GLU H H 1 8.065 0.030 . 1 . . . . 46 GLU H . 10245 1 492 . 1 1 46 46 GLU HA H 1 4.531 0.030 . 1 . . . . 46 GLU HA . 10245 1 493 . 1 1 46 46 GLU HB2 H 1 2.051 0.030 . 1 . . . . 46 GLU HB2 . 10245 1 494 . 1 1 46 46 GLU HB3 H 1 2.051 0.030 . 1 . . . . 46 GLU HB3 . 10245 1 495 . 1 1 46 46 GLU HG2 H 1 2.249 0.030 . 2 . . . . 46 GLU HG2 . 10245 1 496 . 1 1 46 46 GLU HG3 H 1 2.146 0.030 . 2 . . . . 46 GLU HG3 . 10245 1 497 . 1 1 46 46 GLU C C 13 174.221 0.300 . 1 . . . . 46 GLU C . 10245 1 498 . 1 1 46 46 GLU CA C 13 55.807 0.300 . 1 . . . . 46 GLU CA . 10245 1 499 . 1 1 46 46 GLU CB C 13 33.887 0.300 . 1 . . . . 46 GLU CB . 10245 1 500 . 1 1 46 46 GLU CG C 13 35.784 0.300 . 1 . . . . 46 GLU CG . 10245 1 501 . 1 1 46 46 GLU N N 15 115.954 0.300 . 1 . . . . 46 GLU N . 10245 1 502 . 1 1 47 47 ALA H H 1 9.240 0.030 . 1 . . . . 47 ALA H . 10245 1 503 . 1 1 47 47 ALA HA H 1 4.594 0.030 . 1 . . . . 47 ALA HA . 10245 1 504 . 1 1 47 47 ALA HB1 H 1 1.396 0.030 . 1 . . . . 47 ALA HB . 10245 1 505 . 1 1 47 47 ALA HB2 H 1 1.396 0.030 . 1 . . . . 47 ALA HB . 10245 1 506 . 1 1 47 47 ALA HB3 H 1 1.396 0.030 . 1 . . . . 47 ALA HB . 10245 1 507 . 1 1 47 47 ALA C C 13 176.559 0.300 . 1 . . . . 47 ALA C . 10245 1 508 . 1 1 47 47 ALA CA C 13 51.564 0.300 . 1 . . . . 47 ALA CA . 10245 1 509 . 1 1 47 47 ALA CB C 13 18.824 0.300 . 1 . . . . 47 ALA CB . 10245 1 510 . 1 1 47 47 ALA N N 15 128.765 0.300 . 1 . . . . 47 ALA N . 10245 1 511 . 1 1 48 48 CYS H H 1 7.469 0.030 . 1 . . . . 48 CYS H . 10245 1 512 . 1 1 48 48 CYS HA H 1 4.242 0.030 . 1 . . . . 48 CYS HA . 10245 1 513 . 1 1 48 48 CYS HB2 H 1 3.254 0.030 . 2 . . . . 48 CYS HB2 . 10245 1 514 . 1 1 48 48 CYS HB3 H 1 2.846 0.030 . 2 . . . . 48 CYS HB3 . 10245 1 515 . 1 1 48 48 CYS C C 13 174.449 0.300 . 1 . . . . 48 CYS C . 10245 1 516 . 1 1 48 48 CYS CA C 13 59.564 0.300 . 1 . . . . 48 CYS CA . 10245 1 517 . 1 1 48 48 CYS CB C 13 28.108 0.300 . 1 . . . . 48 CYS CB . 10245 1 518 . 1 1 48 48 CYS N N 15 121.894 0.300 . 1 . . . . 48 CYS N . 10245 1 519 . 1 1 49 49 GLU H H 1 8.846 0.030 . 1 . . . . 49 GLU H . 10245 1 520 . 1 1 49 49 GLU HA H 1 3.915 0.030 . 1 . . . . 49 GLU HA . 10245 1 521 . 1 1 49 49 GLU HB2 H 1 1.982 0.030 . 1 . . . . 49 GLU HB2 . 10245 1 522 . 1 1 49 49 GLU HB3 H 1 1.982 0.030 . 1 . . . . 49 GLU HB3 . 10245 1 523 . 1 1 49 49 GLU HG2 H 1 2.240 0.030 . 2 . . . . 49 GLU HG2 . 10245 1 524 . 1 1 49 49 GLU HG3 H 1 2.296 0.030 . 2 . . . . 49 GLU HG3 . 10245 1 525 . 1 1 49 49 GLU CA C 13 59.125 0.300 . 1 . . . . 49 GLU CA . 10245 1 526 . 1 1 49 49 GLU CB C 13 29.442 0.300 . 1 . . . . 49 GLU CB . 10245 1 527 . 1 1 49 49 GLU CG C 13 36.135 0.300 . 1 . . . . 49 GLU CG . 10245 1 528 . 1 1 49 49 GLU N N 15 123.579 0.300 . 1 . . . . 49 GLU N . 10245 1 529 . 1 1 50 50 ASN H H 1 8.070 0.030 . 1 . . . . 50 ASN H . 10245 1 530 . 1 1 50 50 ASN HA H 1 4.594 0.030 . 1 . . . . 50 ASN HA . 10245 1 531 . 1 1 50 50 ASN HB2 H 1 2.816 0.030 . 2 . . . . 50 ASN HB2 . 10245 1 532 . 1 1 50 50 ASN HB3 H 1 2.944 0.030 . 2 . . . . 50 ASN HB3 . 10245 1 533 . 1 1 50 50 ASN HD21 H 1 7.010 0.030 . 2 . . . . 50 ASN HD21 . 10245 1 534 . 1 1 50 50 ASN HD22 H 1 7.727 0.030 . 2 . . . . 50 ASN HD22 . 10245 1 535 . 1 1 50 50 ASN CA C 13 53.236 0.300 . 1 . . . . 50 ASN CA . 10245 1 536 . 1 1 50 50 ASN CB C 13 38.271 0.300 . 1 . . . . 50 ASN CB . 10245 1 537 . 1 1 50 50 ASN N N 15 120.362 0.300 . 1 . . . . 50 ASN N . 10245 1 538 . 1 1 50 50 ASN ND2 N 15 113.003 0.300 . 1 . . . . 50 ASN ND2 . 10245 1 539 . 1 1 51 51 LYS HA H 1 4.193 0.030 . 1 . . . . 51 LYS HA . 10245 1 540 . 1 1 51 51 LYS HB2 H 1 1.783 0.030 . 2 . . . . 51 LYS HB2 . 10245 1 541 . 1 1 51 51 LYS HB3 H 1 1.723 0.030 . 2 . . . . 51 LYS HB3 . 10245 1 542 . 1 1 51 51 LYS HD2 H 1 1.598 0.030 . 2 . . . . 51 LYS HD2 . 10245 1 543 . 1 1 51 51 LYS HD3 H 1 1.495 0.030 . 2 . . . . 51 LYS HD3 . 10245 1 544 . 1 1 51 51 LYS HE2 H 1 2.905 0.030 . 2 . . . . 51 LYS HE2 . 10245 1 545 . 1 1 51 51 LYS HG2 H 1 1.394 0.030 . 1 . . . . 51 LYS HG2 . 10245 1 546 . 1 1 51 51 LYS HG3 H 1 1.394 0.030 . 1 . . . . 51 LYS HG3 . 10245 1 547 . 1 1 51 51 LYS CA C 13 56.979 0.300 . 1 . . . . 51 LYS CA . 10245 1 548 . 1 1 51 51 LYS CB C 13 32.548 0.300 . 1 . . . . 51 LYS CB . 10245 1 549 . 1 1 51 51 LYS CD C 13 29.004 0.300 . 1 . . . . 51 LYS CD . 10245 1 550 . 1 1 51 51 LYS CE C 13 42.036 0.300 . 1 . . . . 51 LYS CE . 10245 1 551 . 1 1 51 51 LYS CG C 13 24.723 0.300 . 1 . . . . 51 LYS CG . 10245 1 552 . 1 1 52 52 SER HA H 1 4.312 0.030 . 1 . . . . 52 SER HA . 10245 1 553 . 1 1 52 52 SER HB2 H 1 3.663 0.030 . 1 . . . . 52 SER HB2 . 10245 1 554 . 1 1 52 52 SER HB3 H 1 3.663 0.030 . 1 . . . . 52 SER HB3 . 10245 1 555 . 1 1 52 52 SER C C 13 173.631 0.300 . 1 . . . . 52 SER C . 10245 1 556 . 1 1 52 52 SER CA C 13 59.047 0.300 . 1 . . . . 52 SER CA . 10245 1 557 . 1 1 52 52 SER CB C 13 62.799 0.300 . 1 . . . . 52 SER CB . 10245 1 558 . 1 1 53 53 TRP H H 1 7.903 0.030 . 1 . . . . 53 TRP H . 10245 1 559 . 1 1 53 53 TRP HA H 1 5.142 0.030 . 1 . . . . 53 TRP HA . 10245 1 560 . 1 1 53 53 TRP HB2 H 1 2.797 0.030 . 2 . . . . 53 TRP HB2 . 10245 1 561 . 1 1 53 53 TRP HB3 H 1 3.257 0.030 . 2 . . . . 53 TRP HB3 . 10245 1 562 . 1 1 53 53 TRP HD1 H 1 6.907 0.030 . 1 . . . . 53 TRP HD1 . 10245 1 563 . 1 1 53 53 TRP HE1 H 1 10.273 0.030 . 1 . . . . 53 TRP HE1 . 10245 1 564 . 1 1 53 53 TRP HE3 H 1 7.382 0.030 . 1 . . . . 53 TRP HE3 . 10245 1 565 . 1 1 53 53 TRP HH2 H 1 7.315 0.030 . 1 . . . . 53 TRP HH2 . 10245 1 566 . 1 1 53 53 TRP HZ2 H 1 7.481 0.030 . 1 . . . . 53 TRP HZ2 . 10245 1 567 . 1 1 53 53 TRP HZ3 H 1 6.984 0.030 . 1 . . . . 53 TRP HZ3 . 10245 1 568 . 1 1 53 53 TRP C C 13 174.028 0.300 . 1 . . . . 53 TRP C . 10245 1 569 . 1 1 53 53 TRP CA C 13 56.535 0.300 . 1 . . . . 53 TRP CA . 10245 1 570 . 1 1 53 53 TRP CB C 13 33.947 0.300 . 1 . . . . 53 TRP CB . 10245 1 571 . 1 1 53 53 TRP CD1 C 13 126.442 0.300 . 1 . . . . 53 TRP CD1 . 10245 1 572 . 1 1 53 53 TRP CE3 C 13 120.116 0.300 . 1 . . . . 53 TRP CE3 . 10245 1 573 . 1 1 53 53 TRP CH2 C 13 125.548 0.300 . 1 . . . . 53 TRP CH2 . 10245 1 574 . 1 1 53 53 TRP CZ2 C 13 114.613 0.300 . 1 . . . . 53 TRP CZ2 . 10245 1 575 . 1 1 53 53 TRP CZ3 C 13 121.807 0.300 . 1 . . . . 53 TRP CZ3 . 10245 1 576 . 1 1 53 53 TRP N N 15 120.658 0.300 . 1 . . . . 53 TRP N . 10245 1 577 . 1 1 53 53 TRP NE1 N 15 129.215 0.300 . 1 . . . . 53 TRP NE1 . 10245 1 578 . 1 1 54 54 TYR H H 1 9.064 0.030 . 1 . . . . 54 TYR H . 10245 1 579 . 1 1 54 54 TYR HA H 1 5.122 0.030 . 1 . . . . 54 TYR HA . 10245 1 580 . 1 1 54 54 TYR HB2 H 1 2.476 0.030 . 2 . . . . 54 TYR HB2 . 10245 1 581 . 1 1 54 54 TYR HB3 H 1 2.983 0.030 . 2 . . . . 54 TYR HB3 . 10245 1 582 . 1 1 54 54 TYR HD1 H 1 7.050 0.030 . 1 . . . . 54 TYR HD1 . 10245 1 583 . 1 1 54 54 TYR HD2 H 1 7.050 0.030 . 1 . . . . 54 TYR HD2 . 10245 1 584 . 1 1 54 54 TYR HE1 H 1 7.024 0.030 . 1 . . . . 54 TYR HE1 . 10245 1 585 . 1 1 54 54 TYR HE2 H 1 7.024 0.030 . 1 . . . . 54 TYR HE2 . 10245 1 586 . 1 1 54 54 TYR C C 13 174.554 0.300 . 1 . . . . 54 TYR C . 10245 1 587 . 1 1 54 54 TYR CA C 13 57.904 0.300 . 1 . . . . 54 TYR CA . 10245 1 588 . 1 1 54 54 TYR CB C 13 42.916 0.300 . 1 . . . . 54 TYR CB . 10245 1 589 . 1 1 54 54 TYR CD1 C 13 133.189 0.300 . 1 . . . . 54 TYR CD1 . 10245 1 590 . 1 1 54 54 TYR CD2 C 13 133.189 0.300 . 1 . . . . 54 TYR CD2 . 10245 1 591 . 1 1 54 54 TYR CE1 C 13 118.475 0.300 . 1 . . . . 54 TYR CE1 . 10245 1 592 . 1 1 54 54 TYR CE2 C 13 118.475 0.300 . 1 . . . . 54 TYR CE2 . 10245 1 593 . 1 1 54 54 TYR N N 15 117.037 0.300 . 1 . . . . 54 TYR N . 10245 1 594 . 1 1 55 55 ARG H H 1 9.059 0.030 . 1 . . . . 55 ARG H . 10245 1 595 . 1 1 55 55 ARG HA H 1 5.053 0.030 . 1 . . . . 55 ARG HA . 10245 1 596 . 1 1 55 55 ARG HB2 H 1 1.597 0.030 . 2 . . . . 55 ARG HB2 . 10245 1 597 . 1 1 55 55 ARG HB3 H 1 1.931 0.030 . 2 . . . . 55 ARG HB3 . 10245 1 598 . 1 1 55 55 ARG HD2 H 1 3.154 0.030 . 2 . . . . 55 ARG HD2 . 10245 1 599 . 1 1 55 55 ARG HD3 H 1 3.309 0.030 . 2 . . . . 55 ARG HD3 . 10245 1 600 . 1 1 55 55 ARG HE H 1 7.555 0.030 . 1 . . . . 55 ARG HE . 10245 1 601 . 1 1 55 55 ARG HG2 H 1 1.503 0.030 . 2 . . . . 55 ARG HG2 . 10245 1 602 . 1 1 55 55 ARG HG3 H 1 1.454 0.030 . 2 . . . . 55 ARG HG3 . 10245 1 603 . 1 1 55 55 ARG C C 13 176.549 0.300 . 1 . . . . 55 ARG C . 10245 1 604 . 1 1 55 55 ARG CA C 13 55.895 0.300 . 1 . . . . 55 ARG CA . 10245 1 605 . 1 1 55 55 ARG CB C 13 32.206 0.300 . 1 . . . . 55 ARG CB . 10245 1 606 . 1 1 55 55 ARG CD C 13 43.050 0.300 . 1 . . . . 55 ARG CD . 10245 1 607 . 1 1 55 55 ARG CG C 13 28.501 0.300 . 1 . . . . 55 ARG CG . 10245 1 608 . 1 1 55 55 ARG N N 15 122.095 0.300 . 1 . . . . 55 ARG N . 10245 1 609 . 1 1 55 55 ARG NE N 15 82.589 0.300 . 1 . . . . 55 ARG NE . 10245 1 610 . 1 1 56 56 VAL H H 1 9.298 0.030 . 1 . . . . 56 VAL H . 10245 1 611 . 1 1 56 56 VAL HA H 1 5.340 0.030 . 1 . . . . 56 VAL HA . 10245 1 612 . 1 1 56 56 VAL HB H 1 1.944 0.030 . 1 . . . . 56 VAL HB . 10245 1 613 . 1 1 56 56 VAL HG11 H 1 0.788 0.030 . 1 . . . . 56 VAL HG1 . 10245 1 614 . 1 1 56 56 VAL HG12 H 1 0.788 0.030 . 1 . . . . 56 VAL HG1 . 10245 1 615 . 1 1 56 56 VAL HG13 H 1 0.788 0.030 . 1 . . . . 56 VAL HG1 . 10245 1 616 . 1 1 56 56 VAL HG21 H 1 0.682 0.030 . 1 . . . . 56 VAL HG2 . 10245 1 617 . 1 1 56 56 VAL HG22 H 1 0.682 0.030 . 1 . . . . 56 VAL HG2 . 10245 1 618 . 1 1 56 56 VAL HG23 H 1 0.682 0.030 . 1 . . . . 56 VAL HG2 . 10245 1 619 . 1 1 56 56 VAL C C 13 172.608 0.300 . 1 . . . . 56 VAL C . 10245 1 620 . 1 1 56 56 VAL CA C 13 58.731 0.300 . 1 . . . . 56 VAL CA . 10245 1 621 . 1 1 56 56 VAL CB C 13 35.485 0.300 . 1 . . . . 56 VAL CB . 10245 1 622 . 1 1 56 56 VAL CG1 C 13 22.412 0.300 . 2 . . . . 56 VAL CG1 . 10245 1 623 . 1 1 56 56 VAL CG2 C 13 20.455 0.300 . 2 . . . . 56 VAL CG2 . 10245 1 624 . 1 1 56 56 VAL N N 15 119.444 0.300 . 1 . . . . 56 VAL N . 10245 1 625 . 1 1 57 57 LYS H H 1 8.831 0.030 . 1 . . . . 57 LYS H . 10245 1 626 . 1 1 57 57 LYS HA H 1 5.022 0.030 . 1 . . . . 57 LYS HA . 10245 1 627 . 1 1 57 57 LYS HB2 H 1 1.826 0.030 . 2 . . . . 57 LYS HB2 . 10245 1 628 . 1 1 57 57 LYS HB3 H 1 1.675 0.030 . 2 . . . . 57 LYS HB3 . 10245 1 629 . 1 1 57 57 LYS HD2 H 1 1.642 0.030 . 1 . . . . 57 LYS HD2 . 10245 1 630 . 1 1 57 57 LYS HD3 H 1 1.642 0.030 . 1 . . . . 57 LYS HD3 . 10245 1 631 . 1 1 57 57 LYS HE2 H 1 2.905 0.030 . 1 . . . . 57 LYS HE2 . 10245 1 632 . 1 1 57 57 LYS HE3 H 1 2.905 0.030 . 1 . . . . 57 LYS HE3 . 10245 1 633 . 1 1 57 57 LYS HG2 H 1 1.168 0.030 . 1 . . . . 57 LYS HG2 . 10245 1 634 . 1 1 57 57 LYS HG3 H 1 1.168 0.030 . 1 . . . . 57 LYS HG3 . 10245 1 635 . 1 1 57 57 LYS C C 13 175.475 0.300 . 1 . . . . 57 LYS C . 10245 1 636 . 1 1 57 57 LYS CA C 13 54.239 0.300 . 1 . . . . 57 LYS CA . 10245 1 637 . 1 1 57 57 LYS CB C 13 35.962 0.300 . 1 . . . . 57 LYS CB . 10245 1 638 . 1 1 57 57 LYS CD C 13 29.670 0.300 . 1 . . . . 57 LYS CD . 10245 1 639 . 1 1 57 57 LYS CE C 13 42.110 0.300 . 1 . . . . 57 LYS CE . 10245 1 640 . 1 1 57 57 LYS CG C 13 24.940 0.300 . 1 . . . . 57 LYS CG . 10245 1 641 . 1 1 57 57 LYS N N 15 119.053 0.300 . 1 . . . . 57 LYS N . 10245 1 642 . 1 1 58 58 HIS H H 1 9.471 0.030 . 1 . . . . 58 HIS H . 10245 1 643 . 1 1 58 58 HIS HA H 1 4.539 0.030 . 1 . . . . 58 HIS HA . 10245 1 644 . 1 1 58 58 HIS HB2 H 1 2.910 0.030 . 2 . . . . 58 HIS HB2 . 10245 1 645 . 1 1 58 58 HIS HB3 H 1 3.520 0.030 . 2 . . . . 58 HIS HB3 . 10245 1 646 . 1 1 58 58 HIS HD2 H 1 6.718 0.030 . 1 . . . . 58 HIS HD2 . 10245 1 647 . 1 1 58 58 HIS HE1 H 1 7.934 0.030 . 1 . . . . 58 HIS HE1 . 10245 1 648 . 1 1 58 58 HIS C C 13 176.545 0.300 . 1 . . . . 58 HIS C . 10245 1 649 . 1 1 58 58 HIS CA C 13 57.544 0.300 . 1 . . . . 58 HIS CA . 10245 1 650 . 1 1 58 58 HIS CB C 13 33.024 0.300 . 1 . . . . 58 HIS CB . 10245 1 651 . 1 1 58 58 HIS CD2 C 13 116.145 0.300 . 1 . . . . 58 HIS CD2 . 10245 1 652 . 1 1 58 58 HIS CE1 C 13 140.406 0.300 . 1 . . . . 58 HIS CE1 . 10245 1 653 . 1 1 58 58 HIS N N 15 130.324 0.300 . 1 . . . . 58 HIS N . 10245 1 654 . 1 1 59 59 HIS H H 1 8.262 0.030 . 1 . . . . 59 HIS H . 10245 1 655 . 1 1 59 59 HIS HA H 1 4.220 0.030 . 1 . . . . 59 HIS HA . 10245 1 656 . 1 1 59 59 HIS HB2 H 1 3.014 0.030 . 1 . . . . 59 HIS HB2 . 10245 1 657 . 1 1 59 59 HIS HB3 H 1 3.014 0.030 . 1 . . . . 59 HIS HB3 . 10245 1 658 . 1 1 59 59 HIS HE1 H 1 7.448 0.030 . 1 . . . . 59 HIS HE1 . 10245 1 659 . 1 1 59 59 HIS C C 13 177.751 0.300 . 1 . . . . 59 HIS C . 10245 1 660 . 1 1 59 59 HIS CA C 13 60.315 0.300 . 1 . . . . 59 HIS CA . 10245 1 661 . 1 1 59 59 HIS CB C 13 29.708 0.300 . 1 . . . . 59 HIS CB . 10245 1 662 . 1 1 59 59 HIS CE1 C 13 137.887 0.300 . 1 . . . . 59 HIS CE1 . 10245 1 663 . 1 1 59 59 HIS N N 15 127.827 0.300 . 1 . . . . 59 HIS N . 10245 1 664 . 1 1 60 60 THR H H 1 9.523 0.030 . 1 . . . . 60 THR H . 10245 1 665 . 1 1 60 60 THR HA H 1 4.151 0.030 . 1 . . . . 60 THR HA . 10245 1 666 . 1 1 60 60 THR HB H 1 4.157 0.030 . 1 . . . . 60 THR HB . 10245 1 667 . 1 1 60 60 THR HG21 H 1 1.277 0.030 . 1 . . . . 60 THR HG2 . 10245 1 668 . 1 1 60 60 THR HG22 H 1 1.277 0.030 . 1 . . . . 60 THR HG2 . 10245 1 669 . 1 1 60 60 THR HG23 H 1 1.277 0.030 . 1 . . . . 60 THR HG2 . 10245 1 670 . 1 1 60 60 THR C C 13 175.968 0.300 . 1 . . . . 60 THR C . 10245 1 671 . 1 1 60 60 THR CA C 13 65.674 0.300 . 1 . . . . 60 THR CA . 10245 1 672 . 1 1 60 60 THR CB C 13 68.787 0.300 . 1 . . . . 60 THR CB . 10245 1 673 . 1 1 60 60 THR CG2 C 13 22.484 0.300 . 1 . . . . 60 THR CG2 . 10245 1 674 . 1 1 60 60 THR N N 15 115.306 0.300 . 1 . . . . 60 THR N . 10245 1 675 . 1 1 61 61 SER H H 1 8.822 0.030 . 1 . . . . 61 SER H . 10245 1 676 . 1 1 61 61 SER HA H 1 4.554 0.030 . 1 . . . . 61 SER HA . 10245 1 677 . 1 1 61 61 SER HB2 H 1 3.917 0.030 . 2 . . . . 61 SER HB2 . 10245 1 678 . 1 1 61 61 SER HB3 H 1 4.060 0.030 . 2 . . . . 61 SER HB3 . 10245 1 679 . 1 1 61 61 SER C C 13 176.563 0.300 . 1 . . . . 61 SER C . 10245 1 680 . 1 1 61 61 SER CA C 13 59.259 0.300 . 1 . . . . 61 SER CA . 10245 1 681 . 1 1 61 61 SER CB C 13 64.781 0.300 . 1 . . . . 61 SER CB . 10245 1 682 . 1 1 61 61 SER N N 15 116.596 0.300 . 1 . . . . 61 SER N . 10245 1 683 . 1 1 62 62 GLY H H 1 8.196 0.030 . 1 . . . . 62 GLY H . 10245 1 684 . 1 1 62 62 GLY HA2 H 1 3.845 0.030 . 2 . . . . 62 GLY HA2 . 10245 1 685 . 1 1 62 62 GLY HA3 H 1 4.268 0.030 . 2 . . . . 62 GLY HA3 . 10245 1 686 . 1 1 62 62 GLY C C 13 173.799 0.300 . 1 . . . . 62 GLY C . 10245 1 687 . 1 1 62 62 GLY CA C 13 46.100 0.300 . 1 . . . . 62 GLY CA . 10245 1 688 . 1 1 62 62 GLY N N 15 112.621 0.300 . 1 . . . . 62 GLY N . 10245 1 689 . 1 1 63 63 GLN H H 1 8.048 0.030 . 1 . . . . 63 GLN H . 10245 1 690 . 1 1 63 63 GLN HA H 1 4.322 0.030 . 1 . . . . 63 GLN HA . 10245 1 691 . 1 1 63 63 GLN HB2 H 1 1.895 0.030 . 2 . . . . 63 GLN HB2 . 10245 1 692 . 1 1 63 63 GLN HB3 H 1 2.101 0.030 . 2 . . . . 63 GLN HB3 . 10245 1 693 . 1 1 63 63 GLN HE21 H 1 6.881 0.030 . 2 . . . . 63 GLN HE21 . 10245 1 694 . 1 1 63 63 GLN HE22 H 1 7.529 0.030 . 2 . . . . 63 GLN HE22 . 10245 1 695 . 1 1 63 63 GLN HG2 H 1 2.380 0.030 . 1 . . . . 63 GLN HG2 . 10245 1 696 . 1 1 63 63 GLN HG3 H 1 2.380 0.030 . 1 . . . . 63 GLN HG3 . 10245 1 697 . 1 1 63 63 GLN C C 13 174.348 0.300 . 1 . . . . 63 GLN C . 10245 1 698 . 1 1 63 63 GLN CA C 13 55.917 0.300 . 1 . . . . 63 GLN CA . 10245 1 699 . 1 1 63 63 GLN CB C 13 30.522 0.300 . 1 . . . . 63 GLN CB . 10245 1 700 . 1 1 63 63 GLN CG C 13 34.167 0.300 . 1 . . . . 63 GLN CG . 10245 1 701 . 1 1 63 63 GLN N N 15 119.476 0.300 . 1 . . . . 63 GLN N . 10245 1 702 . 1 1 63 63 GLN NE2 N 15 112.227 0.300 . 1 . . . . 63 GLN NE2 . 10245 1 703 . 1 1 64 64 GLU H H 1 8.543 0.030 . 1 . . . . 64 GLU H . 10245 1 704 . 1 1 64 64 GLU HA H 1 5.765 0.030 . 1 . . . . 64 GLU HA . 10245 1 705 . 1 1 64 64 GLU HB2 H 1 1.864 0.030 . 1 . . . . 64 GLU HB2 . 10245 1 706 . 1 1 64 64 GLU HB3 H 1 1.864 0.030 . 1 . . . . 64 GLU HB3 . 10245 1 707 . 1 1 64 64 GLU HG2 H 1 2.341 0.030 . 2 . . . . 64 GLU HG2 . 10245 1 708 . 1 1 64 64 GLU HG3 H 1 2.054 0.030 . 2 . . . . 64 GLU HG3 . 10245 1 709 . 1 1 64 64 GLU C C 13 177.039 0.300 . 1 . . . . 64 GLU C . 10245 1 710 . 1 1 64 64 GLU CA C 13 53.614 0.300 . 1 . . . . 64 GLU CA . 10245 1 711 . 1 1 64 64 GLU CB C 13 32.569 0.300 . 1 . . . . 64 GLU CB . 10245 1 712 . 1 1 64 64 GLU CG C 13 36.596 0.300 . 1 . . . . 64 GLU CG . 10245 1 713 . 1 1 64 64 GLU N N 15 119.231 0.300 . 1 . . . . 64 GLU N . 10245 1 714 . 1 1 65 65 GLY H H 1 8.585 0.030 . 1 . . . . 65 GLY H . 10245 1 715 . 1 1 65 65 GLY HA2 H 1 3.972 0.030 . 2 . . . . 65 GLY HA2 . 10245 1 716 . 1 1 65 65 GLY HA3 H 1 4.223 0.030 . 2 . . . . 65 GLY HA3 . 10245 1 717 . 1 1 65 65 GLY C C 13 171.243 0.300 . 1 . . . . 65 GLY C . 10245 1 718 . 1 1 65 65 GLY CA C 13 45.481 0.300 . 1 . . . . 65 GLY CA . 10245 1 719 . 1 1 65 65 GLY N N 15 107.632 0.300 . 1 . . . . 65 GLY N . 10245 1 720 . 1 1 66 66 LEU H H 1 8.503 0.030 . 1 . . . . 66 LEU H . 10245 1 721 . 1 1 66 66 LEU HA H 1 5.409 0.030 . 1 . . . . 66 LEU HA . 10245 1 722 . 1 1 66 66 LEU HB2 H 1 1.515 0.030 . 2 . . . . 66 LEU HB2 . 10245 1 723 . 1 1 66 66 LEU HB3 H 1 1.632 0.030 . 2 . . . . 66 LEU HB3 . 10245 1 724 . 1 1 66 66 LEU HD11 H 1 0.513 0.030 . 1 . . . . 66 LEU HD1 . 10245 1 725 . 1 1 66 66 LEU HD12 H 1 0.513 0.030 . 1 . . . . 66 LEU HD1 . 10245 1 726 . 1 1 66 66 LEU HD13 H 1 0.513 0.030 . 1 . . . . 66 LEU HD1 . 10245 1 727 . 1 1 66 66 LEU HD21 H 1 0.683 0.030 . 1 . . . . 66 LEU HD2 . 10245 1 728 . 1 1 66 66 LEU HD22 H 1 0.683 0.030 . 1 . . . . 66 LEU HD2 . 10245 1 729 . 1 1 66 66 LEU HD23 H 1 0.683 0.030 . 1 . . . . 66 LEU HD2 . 10245 1 730 . 1 1 66 66 LEU HG H 1 1.613 0.030 . 1 . . . . 66 LEU HG . 10245 1 731 . 1 1 66 66 LEU C C 13 177.848 0.300 . 1 . . . . 66 LEU C . 10245 1 732 . 1 1 66 66 LEU CA C 13 54.972 0.300 . 1 . . . . 66 LEU CA . 10245 1 733 . 1 1 66 66 LEU CB C 13 44.183 0.300 . 1 . . . . 66 LEU CB . 10245 1 734 . 1 1 66 66 LEU CD1 C 13 24.940 0.300 . 2 . . . . 66 LEU CD1 . 10245 1 735 . 1 1 66 66 LEU CD2 C 13 23.556 0.300 . 2 . . . . 66 LEU CD2 . 10245 1 736 . 1 1 66 66 LEU CG C 13 27.421 0.300 . 1 . . . . 66 LEU CG . 10245 1 737 . 1 1 66 66 LEU N N 15 119.353 0.300 . 1 . . . . 66 LEU N . 10245 1 738 . 1 1 67 67 LEU H H 1 9.595 0.030 . 1 . . . . 67 LEU H . 10245 1 739 . 1 1 67 67 LEU HA H 1 4.651 0.030 . 1 . . . . 67 LEU HA . 10245 1 740 . 1 1 67 67 LEU HB2 H 1 1.537 0.030 . 2 . . . . 67 LEU HB2 . 10245 1 741 . 1 1 67 67 LEU HB3 H 1 1.813 0.030 . 2 . . . . 67 LEU HB3 . 10245 1 742 . 1 1 67 67 LEU HD11 H 1 0.464 0.030 . 1 . . . . 67 LEU HD1 . 10245 1 743 . 1 1 67 67 LEU HD12 H 1 0.464 0.030 . 1 . . . . 67 LEU HD1 . 10245 1 744 . 1 1 67 67 LEU HD13 H 1 0.464 0.030 . 1 . . . . 67 LEU HD1 . 10245 1 745 . 1 1 67 67 LEU HD21 H 1 0.541 0.030 . 1 . . . . 67 LEU HD2 . 10245 1 746 . 1 1 67 67 LEU HD22 H 1 0.541 0.030 . 1 . . . . 67 LEU HD2 . 10245 1 747 . 1 1 67 67 LEU HD23 H 1 0.541 0.030 . 1 . . . . 67 LEU HD2 . 10245 1 748 . 1 1 67 67 LEU HG H 1 1.821 0.030 . 1 . . . . 67 LEU HG . 10245 1 749 . 1 1 67 67 LEU C C 13 174.837 0.300 . 1 . . . . 67 LEU C . 10245 1 750 . 1 1 67 67 LEU CA C 13 55.822 0.300 . 1 . . . . 67 LEU CA . 10245 1 751 . 1 1 67 67 LEU CB C 13 47.429 0.300 . 1 . . . . 67 LEU CB . 10245 1 752 . 1 1 67 67 LEU CD1 C 13 26.756 0.300 . 2 . . . . 67 LEU CD1 . 10245 1 753 . 1 1 67 67 LEU CD2 C 13 26.522 0.300 . 2 . . . . 67 LEU CD2 . 10245 1 754 . 1 1 67 67 LEU CG C 13 28.472 0.300 . 1 . . . . 67 LEU CG . 10245 1 755 . 1 1 67 67 LEU N N 15 124.703 0.300 . 1 . . . . 67 LEU N . 10245 1 756 . 1 1 68 68 ALA H H 1 8.750 0.030 . 1 . . . . 68 ALA H . 10245 1 757 . 1 1 68 68 ALA HA H 1 3.629 0.030 . 1 . . . . 68 ALA HA . 10245 1 758 . 1 1 68 68 ALA HB1 H 1 0.867 0.030 . 1 . . . . 68 ALA HB . 10245 1 759 . 1 1 68 68 ALA HB2 H 1 0.867 0.030 . 1 . . . . 68 ALA HB . 10245 1 760 . 1 1 68 68 ALA HB3 H 1 0.867 0.030 . 1 . . . . 68 ALA HB . 10245 1 761 . 1 1 68 68 ALA C C 13 177.850 0.300 . 1 . . . . 68 ALA C . 10245 1 762 . 1 1 68 68 ALA CA C 13 52.151 0.300 . 1 . . . . 68 ALA CA . 10245 1 763 . 1 1 68 68 ALA CB C 13 18.117 0.300 . 1 . . . . 68 ALA CB . 10245 1 764 . 1 1 68 68 ALA N N 15 129.638 0.300 . 1 . . . . 68 ALA N . 10245 1 765 . 1 1 69 69 ALA H H 1 8.291 0.030 . 1 . . . . 69 ALA H . 10245 1 766 . 1 1 69 69 ALA HA H 1 4.033 0.030 . 1 . . . . 69 ALA HA . 10245 1 767 . 1 1 69 69 ALA HB1 H 1 1.402 0.030 . 1 . . . . 69 ALA HB . 10245 1 768 . 1 1 69 69 ALA HB2 H 1 1.402 0.030 . 1 . . . . 69 ALA HB . 10245 1 769 . 1 1 69 69 ALA HB3 H 1 1.402 0.030 . 1 . . . . 69 ALA HB . 10245 1 770 . 1 1 69 69 ALA C C 13 180.271 0.300 . 1 . . . . 69 ALA C . 10245 1 771 . 1 1 69 69 ALA CA C 13 55.477 0.300 . 1 . . . . 69 ALA CA . 10245 1 772 . 1 1 69 69 ALA CB C 13 19.139 0.300 . 1 . . . . 69 ALA CB . 10245 1 773 . 1 1 69 69 ALA N N 15 123.772 0.300 . 1 . . . . 69 ALA N . 10245 1 774 . 1 1 70 70 GLY H H 1 8.576 0.030 . 1 . . . . 70 GLY H . 10245 1 775 . 1 1 70 70 GLY HA2 H 1 3.763 0.030 . 2 . . . . 70 GLY HA2 . 10245 1 776 . 1 1 70 70 GLY HA3 H 1 4.023 0.030 . 2 . . . . 70 GLY HA3 . 10245 1 777 . 1 1 70 70 GLY C C 13 174.206 0.300 . 1 . . . . 70 GLY C . 10245 1 778 . 1 1 70 70 GLY CA C 13 45.815 0.300 . 1 . . . . 70 GLY CA . 10245 1 779 . 1 1 70 70 GLY N N 15 101.775 0.300 . 1 . . . . 70 GLY N . 10245 1 780 . 1 1 71 71 ALA H H 1 7.599 0.030 . 1 . . . . 71 ALA H . 10245 1 781 . 1 1 71 71 ALA HA H 1 4.469 0.030 . 1 . . . . 71 ALA HA . 10245 1 782 . 1 1 71 71 ALA HB1 H 1 1.484 0.030 . 1 . . . . 71 ALA HB . 10245 1 783 . 1 1 71 71 ALA HB2 H 1 1.484 0.030 . 1 . . . . 71 ALA HB . 10245 1 784 . 1 1 71 71 ALA HB3 H 1 1.484 0.030 . 1 . . . . 71 ALA HB . 10245 1 785 . 1 1 71 71 ALA C C 13 176.348 0.300 . 1 . . . . 71 ALA C . 10245 1 786 . 1 1 71 71 ALA CA C 13 52.141 0.300 . 1 . . . . 71 ALA CA . 10245 1 787 . 1 1 71 71 ALA CB C 13 19.822 0.300 . 1 . . . . 71 ALA CB . 10245 1 788 . 1 1 71 71 ALA N N 15 120.654 0.300 . 1 . . . . 71 ALA N . 10245 1 789 . 1 1 72 72 LEU H H 1 7.292 0.030 . 1 . . . . 72 LEU H . 10245 1 790 . 1 1 72 72 LEU HA H 1 4.854 0.030 . 1 . . . . 72 LEU HA . 10245 1 791 . 1 1 72 72 LEU HB2 H 1 0.739 0.030 . 2 . . . . 72 LEU HB2 . 10245 1 792 . 1 1 72 72 LEU HB3 H 1 2.044 0.030 . 2 . . . . 72 LEU HB3 . 10245 1 793 . 1 1 72 72 LEU HD11 H 1 0.409 0.030 . 1 . . . . 72 LEU HD1 . 10245 1 794 . 1 1 72 72 LEU HD12 H 1 0.409 0.030 . 1 . . . . 72 LEU HD1 . 10245 1 795 . 1 1 72 72 LEU HD13 H 1 0.409 0.030 . 1 . . . . 72 LEU HD1 . 10245 1 796 . 1 1 72 72 LEU HD21 H 1 0.235 0.030 . 1 . . . . 72 LEU HD2 . 10245 1 797 . 1 1 72 72 LEU HD22 H 1 0.235 0.030 . 1 . . . . 72 LEU HD2 . 10245 1 798 . 1 1 72 72 LEU HD23 H 1 0.235 0.030 . 1 . . . . 72 LEU HD2 . 10245 1 799 . 1 1 72 72 LEU HG H 1 1.468 0.030 . 1 . . . . 72 LEU HG . 10245 1 800 . 1 1 72 72 LEU C C 13 175.870 0.300 . 1 . . . . 72 LEU C . 10245 1 801 . 1 1 72 72 LEU CA C 13 53.882 0.300 . 1 . . . . 72 LEU CA . 10245 1 802 . 1 1 72 72 LEU CB C 13 46.317 0.300 . 1 . . . . 72 LEU CB . 10245 1 803 . 1 1 72 72 LEU CD1 C 13 25.395 0.300 . 2 . . . . 72 LEU CD1 . 10245 1 804 . 1 1 72 72 LEU CD2 C 13 23.847 0.300 . 2 . . . . 72 LEU CD2 . 10245 1 805 . 1 1 72 72 LEU CG C 13 25.548 0.300 . 1 . . . . 72 LEU CG . 10245 1 806 . 1 1 72 72 LEU N N 15 117.721 0.300 . 1 . . . . 72 LEU N . 10245 1 807 . 1 1 73 73 ARG H H 1 8.515 0.030 . 1 . . . . 73 ARG H . 10245 1 808 . 1 1 73 73 ARG HA H 1 4.742 0.030 . 1 . . . . 73 ARG HA . 10245 1 809 . 1 1 73 73 ARG HB2 H 1 1.741 0.030 . 2 . . . . 73 ARG HB2 . 10245 1 810 . 1 1 73 73 ARG HB3 H 1 1.823 0.030 . 2 . . . . 73 ARG HB3 . 10245 1 811 . 1 1 73 73 ARG HD2 H 1 3.104 0.030 . 2 . . . . 73 ARG HD2 . 10245 1 812 . 1 1 73 73 ARG HD3 H 1 3.158 0.030 . 2 . . . . 73 ARG HD3 . 10245 1 813 . 1 1 73 73 ARG HG2 H 1 1.470 0.030 . 2 . . . . 73 ARG HG2 . 10245 1 814 . 1 1 73 73 ARG HG3 H 1 1.536 0.030 . 2 . . . . 73 ARG HG3 . 10245 1 815 . 1 1 73 73 ARG C C 13 174.412 0.300 . 1 . . . . 73 ARG C . 10245 1 816 . 1 1 73 73 ARG CA C 13 54.173 0.300 . 1 . . . . 73 ARG CA . 10245 1 817 . 1 1 73 73 ARG CB C 13 33.607 0.300 . 1 . . . . 73 ARG CB . 10245 1 818 . 1 1 73 73 ARG CD C 13 43.612 0.300 . 1 . . . . 73 ARG CD . 10245 1 819 . 1 1 73 73 ARG CG C 13 26.443 0.300 . 1 . . . . 73 ARG CG . 10245 1 820 . 1 1 73 73 ARG N N 15 116.830 0.300 . 1 . . . . 73 ARG N . 10245 1 821 . 1 1 74 74 GLU H H 1 9.008 0.030 . 1 . . . . 74 GLU H . 10245 1 822 . 1 1 74 74 GLU HA H 1 4.005 0.030 . 1 . . . . 74 GLU HA . 10245 1 823 . 1 1 74 74 GLU HB2 H 1 1.897 0.030 . 2 . . . . 74 GLU HB2 . 10245 1 824 . 1 1 74 74 GLU HB3 H 1 1.973 0.030 . 2 . . . . 74 GLU HB3 . 10245 1 825 . 1 1 74 74 GLU HG2 H 1 2.074 0.030 . 2 . . . . 74 GLU HG2 . 10245 1 826 . 1 1 74 74 GLU HG3 H 1 2.168 0.030 . 2 . . . . 74 GLU HG3 . 10245 1 827 . 1 1 74 74 GLU C C 13 176.293 0.300 . 1 . . . . 74 GLU C . 10245 1 828 . 1 1 74 74 GLU CA C 13 57.463 0.300 . 1 . . . . 74 GLU CA . 10245 1 829 . 1 1 74 74 GLU CB C 13 30.093 0.300 . 1 . . . . 74 GLU CB . 10245 1 830 . 1 1 74 74 GLU CG C 13 36.416 0.300 . 1 . . . . 74 GLU CG . 10245 1 831 . 1 1 74 74 GLU N N 15 123.832 0.300 . 1 . . . . 74 GLU N . 10245 1 832 . 1 1 75 75 ARG H H 1 8.475 0.030 . 1 . . . . 75 ARG H . 10245 1 833 . 1 1 75 75 ARG HA H 1 4.097 0.030 . 1 . . . . 75 ARG HA . 10245 1 834 . 1 1 75 75 ARG HB2 H 1 1.707 0.030 . 2 . . . . 75 ARG HB2 . 10245 1 835 . 1 1 75 75 ARG HB3 H 1 1.286 0.030 . 2 . . . . 75 ARG HB3 . 10245 1 836 . 1 1 75 75 ARG HD2 H 1 2.896 0.030 . 2 . . . . 75 ARG HD2 . 10245 1 837 . 1 1 75 75 ARG HD3 H 1 3.055 0.030 . 2 . . . . 75 ARG HD3 . 10245 1 838 . 1 1 75 75 ARG HG2 H 1 1.501 0.030 . 2 . . . . 75 ARG HG2 . 10245 1 839 . 1 1 75 75 ARG HG3 H 1 1.553 0.030 . 2 . . . . 75 ARG HG3 . 10245 1 840 . 1 1 75 75 ARG C C 13 175.761 0.300 . 1 . . . . 75 ARG C . 10245 1 841 . 1 1 75 75 ARG CA C 13 57.222 0.300 . 1 . . . . 75 ARG CA . 10245 1 842 . 1 1 75 75 ARG CB C 13 30.799 0.300 . 1 . . . . 75 ARG CB . 10245 1 843 . 1 1 75 75 ARG CD C 13 43.882 0.300 . 1 . . . . 75 ARG CD . 10245 1 844 . 1 1 75 75 ARG CG C 13 27.250 0.300 . 1 . . . . 75 ARG CG . 10245 1 845 . 1 1 75 75 ARG N N 15 124.620 0.300 . 1 . . . . 75 ARG N . 10245 1 846 . 1 1 77 77 GLY H H 1 8.275 0.030 . 1 . . . . 77 GLY H . 10245 1 847 . 1 1 77 77 GLY HA2 H 1 4.083 0.030 . 2 . . . . 77 GLY HA2 . 10245 1 848 . 1 1 77 77 GLY HA3 H 1 4.146 0.030 . 2 . . . . 77 GLY HA3 . 10245 1 849 . 1 1 77 77 GLY CA C 13 44.664 0.300 . 1 . . . . 77 GLY CA . 10245 1 850 . 1 1 78 78 PRO HA H 1 4.457 0.030 . 1 . . . . 78 PRO HA . 10245 1 851 . 1 1 78 78 PRO HB2 H 1 2.283 0.030 . 1 . . . . 78 PRO HB2 . 10245 1 852 . 1 1 78 78 PRO HB3 H 1 2.283 0.030 . 1 . . . . 78 PRO HB3 . 10245 1 853 . 1 1 78 78 PRO HD2 H 1 3.618 0.030 . 1 . . . . 78 PRO HD2 . 10245 1 854 . 1 1 78 78 PRO HD3 H 1 3.618 0.030 . 1 . . . . 78 PRO HD3 . 10245 1 855 . 1 1 78 78 PRO HG2 H 1 2.011 0.030 . 1 . . . . 78 PRO HG2 . 10245 1 856 . 1 1 78 78 PRO HG3 H 1 2.011 0.030 . 1 . . . . 78 PRO HG3 . 10245 1 857 . 1 1 78 78 PRO CA C 13 63.221 0.300 . 1 . . . . 78 PRO CA . 10245 1 858 . 1 1 78 78 PRO CB C 13 32.206 0.300 . 1 . . . . 78 PRO CB . 10245 1 859 . 1 1 78 78 PRO CD C 13 49.780 0.300 . 1 . . . . 78 PRO CD . 10245 1 860 . 1 1 78 78 PRO CG C 13 27.152 0.300 . 1 . . . . 78 PRO CG . 10245 1 861 . 1 1 80 80 SER HA H 1 4.479 0.030 . 1 . . . . 80 SER HA . 10245 1 862 . 1 1 80 80 SER HB2 H 1 3.875 0.030 . 1 . . . . 80 SER HB2 . 10245 1 863 . 1 1 80 80 SER HB3 H 1 3.875 0.030 . 1 . . . . 80 SER HB3 . 10245 1 864 . 1 1 80 80 SER C C 13 173.923 0.300 . 1 . . . . 80 SER C . 10245 1 865 . 1 1 80 80 SER CA C 13 58.189 0.300 . 1 . . . . 80 SER CA . 10245 1 866 . 1 1 80 80 SER CB C 13 63.917 0.300 . 1 . . . . 80 SER CB . 10245 1 867 . 1 1 81 81 GLY H H 1 8.048 0.030 . 1 . . . . 81 GLY H . 10245 1 868 . 1 1 81 81 GLY C C 13 179.006 0.300 . 1 . . . . 81 GLY C . 10245 1 869 . 1 1 81 81 GLY CA C 13 46.185 0.300 . 1 . . . . 81 GLY CA . 10245 1 870 . 1 1 81 81 GLY N N 15 116.803 0.300 . 1 . . . . 81 GLY N . 10245 1 stop_ save_