data_11222 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11222 _Entry.Title ; Solution structure of the first SH3 domain of human KIAA0769 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-22 _Entry.Accession_date 2010-07-23 _Entry.Last_release_date 2011-07-21 _Entry.Original_release_date 2011-07-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _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 X. Qin . . . 11222 2 K. Izumi . . . 11222 3 M. Yoshida . . . 11222 4 F. Hayashi . . . 11222 5 S. Yokoyama . . . 11222 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 . 'Protein 3000' 'RIKEN Structural Genomics/Proteomics Initiative (RSGI)' . 11222 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11222 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 328 11222 '15N chemical shifts' 74 11222 '1H chemical shifts' 508 11222 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 . . 2011-07-21 2010-07-22 original author . 11222 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2DL5 'BMRB Entry Tracking System' 11222 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11222 _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 structure of the first SH3 domain of human KIAA0769 protein' _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 X. Qin . . . 11222 1 2 K. Izumi . . . 11222 1 3 M. Yoshida . . . 11222 1 4 F. Hayashi . . . 11222 1 5 S. Yokoyama . . . 11222 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11222 _Assembly.ID 1 _Assembly.Name 'first SH3 domain of human KIAA0769 protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'first SH3 domain of human KIAA0769 protein' 1 $entity_1 A . yes native no no . . . 11222 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 2dl5 . . . . . . 11222 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11222 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSGSSGTLRNYPLTCKVVY SYKASQPDELTIEEHEVLEV IEDGDMEDWVKARNKVGQVG YVPEKYLQFPTSSGPSSG ; _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 78 _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 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 no PDB 2DL5 . "Solution Structure Of The First Sh3 Domain Of Human Kiaa0769 Protein" . . . . . 100.00 78 100.00 100.00 1.30e-48 . . . . 11222 1 2 no REF XP_008148265 . "PREDICTED: FCH and double SH3 domains protein 2 [Eptesicus fuscus]" . . . . . 92.31 962 97.22 97.22 7.92e-39 . . . . 11222 1 3 no REF XP_009966856 . "PREDICTED: FCH and double SH3 domains protein 2-like, partial [Tyto alba]" . . . . . 64.10 259 98.00 98.00 6.35e-25 . . . . 11222 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SH3 domain' . 11222 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 . 11222 1 2 . SER . 11222 1 3 . SER . 11222 1 4 . GLY . 11222 1 5 . SER . 11222 1 6 . SER . 11222 1 7 . GLY . 11222 1 8 . THR . 11222 1 9 . LEU . 11222 1 10 . ARG . 11222 1 11 . ASN . 11222 1 12 . TYR . 11222 1 13 . PRO . 11222 1 14 . LEU . 11222 1 15 . THR . 11222 1 16 . CYS . 11222 1 17 . LYS . 11222 1 18 . VAL . 11222 1 19 . VAL . 11222 1 20 . TYR . 11222 1 21 . SER . 11222 1 22 . TYR . 11222 1 23 . LYS . 11222 1 24 . ALA . 11222 1 25 . SER . 11222 1 26 . GLN . 11222 1 27 . PRO . 11222 1 28 . ASP . 11222 1 29 . GLU . 11222 1 30 . LEU . 11222 1 31 . THR . 11222 1 32 . ILE . 11222 1 33 . GLU . 11222 1 34 . GLU . 11222 1 35 . HIS . 11222 1 36 . GLU . 11222 1 37 . VAL . 11222 1 38 . LEU . 11222 1 39 . GLU . 11222 1 40 . VAL . 11222 1 41 . ILE . 11222 1 42 . GLU . 11222 1 43 . ASP . 11222 1 44 . GLY . 11222 1 45 . ASP . 11222 1 46 . MET . 11222 1 47 . GLU . 11222 1 48 . ASP . 11222 1 49 . TRP . 11222 1 50 . VAL . 11222 1 51 . LYS . 11222 1 52 . ALA . 11222 1 53 . ARG . 11222 1 54 . ASN . 11222 1 55 . LYS . 11222 1 56 . VAL . 11222 1 57 . GLY . 11222 1 58 . GLN . 11222 1 59 . VAL . 11222 1 60 . GLY . 11222 1 61 . TYR . 11222 1 62 . VAL . 11222 1 63 . PRO . 11222 1 64 . GLU . 11222 1 65 . LYS . 11222 1 66 . TYR . 11222 1 67 . LEU . 11222 1 68 . GLN . 11222 1 69 . PHE . 11222 1 70 . PRO . 11222 1 71 . THR . 11222 1 72 . SER . 11222 1 73 . SER . 11222 1 74 . GLY . 11222 1 75 . PRO . 11222 1 76 . SER . 11222 1 77 . SER . 11222 1 78 . GLY . 11222 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 11222 1 . SER 2 2 11222 1 . SER 3 3 11222 1 . GLY 4 4 11222 1 . SER 5 5 11222 1 . SER 6 6 11222 1 . GLY 7 7 11222 1 . THR 8 8 11222 1 . LEU 9 9 11222 1 . ARG 10 10 11222 1 . ASN 11 11 11222 1 . TYR 12 12 11222 1 . PRO 13 13 11222 1 . LEU 14 14 11222 1 . THR 15 15 11222 1 . CYS 16 16 11222 1 . LYS 17 17 11222 1 . VAL 18 18 11222 1 . VAL 19 19 11222 1 . TYR 20 20 11222 1 . SER 21 21 11222 1 . TYR 22 22 11222 1 . LYS 23 23 11222 1 . ALA 24 24 11222 1 . SER 25 25 11222 1 . GLN 26 26 11222 1 . PRO 27 27 11222 1 . ASP 28 28 11222 1 . GLU 29 29 11222 1 . LEU 30 30 11222 1 . THR 31 31 11222 1 . ILE 32 32 11222 1 . GLU 33 33 11222 1 . GLU 34 34 11222 1 . HIS 35 35 11222 1 . GLU 36 36 11222 1 . VAL 37 37 11222 1 . LEU 38 38 11222 1 . GLU 39 39 11222 1 . VAL 40 40 11222 1 . ILE 41 41 11222 1 . GLU 42 42 11222 1 . ASP 43 43 11222 1 . GLY 44 44 11222 1 . ASP 45 45 11222 1 . MET 46 46 11222 1 . GLU 47 47 11222 1 . ASP 48 48 11222 1 . TRP 49 49 11222 1 . VAL 50 50 11222 1 . LYS 51 51 11222 1 . ALA 52 52 11222 1 . ARG 53 53 11222 1 . ASN 54 54 11222 1 . LYS 55 55 11222 1 . VAL 56 56 11222 1 . GLY 57 57 11222 1 . GLN 58 58 11222 1 . VAL 59 59 11222 1 . GLY 60 60 11222 1 . TYR 61 61 11222 1 . VAL 62 62 11222 1 . PRO 63 63 11222 1 . GLU 64 64 11222 1 . LYS 65 65 11222 1 . TYR 66 66 11222 1 . LEU 67 67 11222 1 . GLN 68 68 11222 1 . PHE 69 69 11222 1 . PRO 70 70 11222 1 . THR 71 71 11222 1 . SER 72 72 11222 1 . SER 73 73 11222 1 . GLY 74 74 11222 1 . PRO 75 75 11222 1 . SER 76 76 11222 1 . SER 77 77 11222 1 . GLY 78 78 11222 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 11222 _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 . . . . . . . . . . . . . . . . . . . . . 11222 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 11222 _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' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . plasmid . . P050725-11 . . . . . . 11222 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11222 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.18mM 13C,15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SH3 domain' '[U-13C; U-15N]' . . 1 $entity_1 . protein 1.18 . . mM . . . . 11222 1 2 d-Tris-HCl 'natural abundance' . . . . . buffer 20 . . mM . . . . 11222 1 3 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 11222 1 4 d-DTT 'natural abundance' . . . . . salt 1 . . mM . . . . 11222 1 5 NaN3 'natural abundance' . . . . . salt 0.02 . . % . . . . 11222 1 6 H2O . . . . . . solvent 90 . . % . . . . 11222 1 7 D2O . . . . . . solvent 10 . . % . . . . 11222 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 11222 _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 11222 1 pH 7.0 0.05 pH 11222 1 pressure 1 0.001 atm 11222 1 temperature 298 0.1 K 11222 1 stop_ save_ ############################ # Computer software used # ############################ save_Delta _Software.Sf_category software _Software.Sf_framecode Delta _Software.Entry_ID 11222 _Software.ID 1 _Software.Name Delta _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID JEOL . . 11222 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11222 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11222 _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.' . . 11222 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11222 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11222 _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.' . . 11222 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11222 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11222 _Software.ID 4 _Software.Name Kujira _Software.Version 0.9296 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi N.' . . 11222 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11222 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11222 _Software.ID 5 _Software.Name CYANA _Software.Version 2.0.17 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 11222 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11222 5 'structure solution' 11222 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 11222 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model ECA _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 11222 _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 JEOL ECA . 800 . . . 11222 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 11222 _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 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11222 1 2 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11222 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 11222 _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 . . . . . . . . . 11222 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 11222 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11222 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 11222 _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 15N-separated NOESY' 1 $sample_1 isotropic 11222 1 2 '3D 13C-separated NOESY' 1 $sample_1 isotropic 11222 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Delta . . 11222 1 2 $NMRPipe . . 11222 1 3 $NMRView . . 11222 1 4 $Kujira . . 11222 1 5 $CYANA . . 11222 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 6 6 SER HA H 1 4.394 0.030 . 1 . . . . 6 SER HA . 11222 1 2 . 1 1 6 6 SER HB2 H 1 3.799 0.030 . 1 . . . . 6 SER HB2 . 11222 1 3 . 1 1 6 6 SER HB3 H 1 3.799 0.030 . 1 . . . . 6 SER HB3 . 11222 1 4 . 1 1 6 6 SER C C 13 172.424 0.300 . 1 . . . . 6 SER C . 11222 1 5 . 1 1 6 6 SER CA C 13 55.944 0.300 . 1 . . . . 6 SER CA . 11222 1 6 . 1 1 6 6 SER CB C 13 61.193 0.300 . 1 . . . . 6 SER CB . 11222 1 7 . 1 1 7 7 GLY H H 1 8.301 0.030 . 1 . . . . 7 GLY H . 11222 1 8 . 1 1 7 7 GLY HA2 H 1 3.913 0.030 . 1 . . . . 7 GLY HA2 . 11222 1 9 . 1 1 7 7 GLY HA3 H 1 3.913 0.030 . 1 . . . . 7 GLY HA3 . 11222 1 10 . 1 1 7 7 GLY C C 13 171.592 0.300 . 1 . . . . 7 GLY C . 11222 1 11 . 1 1 7 7 GLY CA C 13 42.682 0.300 . 1 . . . . 7 GLY CA . 11222 1 12 . 1 1 7 7 GLY N N 15 110.690 0.300 . 1 . . . . 7 GLY N . 11222 1 13 . 1 1 8 8 THR H H 1 7.976 0.030 . 1 . . . . 8 THR H . 11222 1 14 . 1 1 8 8 THR HA H 1 4.196 0.030 . 1 . . . . 8 THR HA . 11222 1 15 . 1 1 8 8 THR HB H 1 4.020 0.030 . 1 . . . . 8 THR HB . 11222 1 16 . 1 1 8 8 THR HG21 H 1 1.053 0.030 . 1 . . . . 8 THR HG2 . 11222 1 17 . 1 1 8 8 THR HG22 H 1 1.053 0.030 . 1 . . . . 8 THR HG2 . 11222 1 18 . 1 1 8 8 THR HG23 H 1 1.053 0.030 . 1 . . . . 8 THR HG2 . 11222 1 19 . 1 1 8 8 THR C C 13 171.748 0.300 . 1 . . . . 8 THR C . 11222 1 20 . 1 1 8 8 THR CA C 13 59.296 0.300 . 1 . . . . 8 THR CA . 11222 1 21 . 1 1 8 8 THR CB C 13 67.301 0.300 . 1 . . . . 8 THR CB . 11222 1 22 . 1 1 8 8 THR CG2 C 13 18.943 0.300 . 1 . . . . 8 THR CG2 . 11222 1 23 . 1 1 8 8 THR N N 15 114.289 0.300 . 1 . . . . 8 THR N . 11222 1 24 . 1 1 9 9 LEU H H 1 8.244 0.030 . 1 . . . . 9 LEU H . 11222 1 25 . 1 1 9 9 LEU HA H 1 4.213 0.030 . 1 . . . . 9 LEU HA . 11222 1 26 . 1 1 9 9 LEU HB2 H 1 1.514 0.030 . 2 . . . . 9 LEU HB2 . 11222 1 27 . 1 1 9 9 LEU HB3 H 1 1.449 0.030 . 2 . . . . 9 LEU HB3 . 11222 1 28 . 1 1 9 9 LEU HD11 H 1 0.801 0.030 . 1 . . . . 9 LEU HD1 . 11222 1 29 . 1 1 9 9 LEU HD12 H 1 0.801 0.030 . 1 . . . . 9 LEU HD1 . 11222 1 30 . 1 1 9 9 LEU HD13 H 1 0.801 0.030 . 1 . . . . 9 LEU HD1 . 11222 1 31 . 1 1 9 9 LEU HD21 H 1 0.745 0.030 . 1 . . . . 9 LEU HD2 . 11222 1 32 . 1 1 9 9 LEU HD22 H 1 0.745 0.030 . 1 . . . . 9 LEU HD2 . 11222 1 33 . 1 1 9 9 LEU HD23 H 1 0.745 0.030 . 1 . . . . 9 LEU HD2 . 11222 1 34 . 1 1 9 9 LEU HG H 1 1.471 0.030 . 1 . . . . 9 LEU HG . 11222 1 35 . 1 1 9 9 LEU C C 13 174.320 0.300 . 1 . . . . 9 LEU C . 11222 1 36 . 1 1 9 9 LEU CA C 13 52.581 0.300 . 1 . . . . 9 LEU CA . 11222 1 37 . 1 1 9 9 LEU CB C 13 39.506 0.300 . 1 . . . . 9 LEU CB . 11222 1 38 . 1 1 9 9 LEU CD1 C 13 22.124 0.300 . 2 . . . . 9 LEU CD1 . 11222 1 39 . 1 1 9 9 LEU CD2 C 13 20.987 0.300 . 2 . . . . 9 LEU CD2 . 11222 1 40 . 1 1 9 9 LEU CG C 13 24.326 0.300 . 1 . . . . 9 LEU CG . 11222 1 41 . 1 1 9 9 LEU N N 15 124.884 0.300 . 1 . . . . 9 LEU N . 11222 1 42 . 1 1 10 10 ARG H H 1 7.983 0.030 . 1 . . . . 10 ARG H . 11222 1 43 . 1 1 10 10 ARG HA H 1 3.960 0.030 . 1 . . . . 10 ARG HA . 11222 1 44 . 1 1 10 10 ARG HB2 H 1 1.058 0.030 . 2 . . . . 10 ARG HB2 . 11222 1 45 . 1 1 10 10 ARG HB3 H 1 0.940 0.030 . 2 . . . . 10 ARG HB3 . 11222 1 46 . 1 1 10 10 ARG HD2 H 1 2.767 0.030 . 2 . . . . 10 ARG HD2 . 11222 1 47 . 1 1 10 10 ARG HD3 H 1 2.655 0.030 . 2 . . . . 10 ARG HD3 . 11222 1 48 . 1 1 10 10 ARG HE H 1 6.756 0.030 . 1 . . . . 10 ARG HE . 11222 1 49 . 1 1 10 10 ARG HG2 H 1 1.259 0.030 . 2 . . . . 10 ARG HG2 . 11222 1 50 . 1 1 10 10 ARG HG3 H 1 1.127 0.030 . 2 . . . . 10 ARG HG3 . 11222 1 51 . 1 1 10 10 ARG C C 13 171.815 0.300 . 1 . . . . 10 ARG C . 11222 1 52 . 1 1 10 10 ARG CA C 13 52.900 0.300 . 1 . . . . 10 ARG CA . 11222 1 53 . 1 1 10 10 ARG CB C 13 28.640 0.300 . 1 . . . . 10 ARG CB . 11222 1 54 . 1 1 10 10 ARG CD C 13 40.801 0.300 . 1 . . . . 10 ARG CD . 11222 1 55 . 1 1 10 10 ARG CG C 13 24.823 0.300 . 1 . . . . 10 ARG CG . 11222 1 56 . 1 1 10 10 ARG N N 15 121.327 0.300 . 1 . . . . 10 ARG N . 11222 1 57 . 1 1 10 10 ARG NE N 15 83.927 0.300 . 1 . . . . 10 ARG NE . 11222 1 58 . 1 1 11 11 ASN H H 1 8.060 0.030 . 1 . . . . 11 ASN H . 11222 1 59 . 1 1 11 11 ASN HA H 1 4.609 0.030 . 1 . . . . 11 ASN HA . 11222 1 60 . 1 1 11 11 ASN HB2 H 1 2.605 0.030 . 2 . . . . 11 ASN HB2 . 11222 1 61 . 1 1 11 11 ASN HB3 H 1 2.420 0.030 . 2 . . . . 11 ASN HB3 . 11222 1 62 . 1 1 11 11 ASN HD21 H 1 7.358 0.030 . 2 . . . . 11 ASN HD21 . 11222 1 63 . 1 1 11 11 ASN HD22 H 1 6.699 0.030 . 2 . . . . 11 ASN HD22 . 11222 1 64 . 1 1 11 11 ASN C C 13 170.538 0.300 . 1 . . . . 11 ASN C . 11222 1 65 . 1 1 11 11 ASN CA C 13 49.182 0.300 . 1 . . . . 11 ASN CA . 11222 1 66 . 1 1 11 11 ASN CB C 13 36.116 0.300 . 1 . . . . 11 ASN CB . 11222 1 67 . 1 1 11 11 ASN N N 15 120.814 0.300 . 1 . . . . 11 ASN N . 11222 1 68 . 1 1 11 11 ASN ND2 N 15 112.689 0.300 . 1 . . . . 11 ASN ND2 . 11222 1 69 . 1 1 12 12 TYR H H 1 7.654 0.030 . 1 . . . . 12 TYR H . 11222 1 70 . 1 1 12 12 TYR HA H 1 4.291 0.030 . 1 . . . . 12 TYR HA . 11222 1 71 . 1 1 12 12 TYR HB2 H 1 2.469 0.030 . 2 . . . . 12 TYR HB2 . 11222 1 72 . 1 1 12 12 TYR HB3 H 1 2.980 0.030 . 2 . . . . 12 TYR HB3 . 11222 1 73 . 1 1 12 12 TYR HD1 H 1 6.919 0.030 . 1 . . . . 12 TYR HD1 . 11222 1 74 . 1 1 12 12 TYR HD2 H 1 6.919 0.030 . 1 . . . . 12 TYR HD2 . 11222 1 75 . 1 1 12 12 TYR HE1 H 1 6.543 0.030 . 1 . . . . 12 TYR HE1 . 11222 1 76 . 1 1 12 12 TYR HE2 H 1 6.543 0.030 . 1 . . . . 12 TYR HE2 . 11222 1 77 . 1 1 12 12 TYR C C 13 171.865 0.300 . 1 . . . . 12 TYR C . 11222 1 78 . 1 1 12 12 TYR CA C 13 53.975 0.300 . 1 . . . . 12 TYR CA . 11222 1 79 . 1 1 12 12 TYR CB C 13 35.842 0.300 . 1 . . . . 12 TYR CB . 11222 1 80 . 1 1 12 12 TYR CD1 C 13 129.795 0.300 . 1 . . . . 12 TYR CD1 . 11222 1 81 . 1 1 12 12 TYR CD2 C 13 129.795 0.300 . 1 . . . . 12 TYR CD2 . 11222 1 82 . 1 1 12 12 TYR CE1 C 13 115.476 0.300 . 1 . . . . 12 TYR CE1 . 11222 1 83 . 1 1 12 12 TYR CE2 C 13 115.476 0.300 . 1 . . . . 12 TYR CE2 . 11222 1 84 . 1 1 12 12 TYR N N 15 120.318 0.300 . 1 . . . . 12 TYR N . 11222 1 85 . 1 1 13 13 PRO HA H 1 5.264 0.030 . 1 . . . . 13 PRO HA . 11222 1 86 . 1 1 13 13 PRO HB2 H 1 2.244 0.030 . 2 . . . . 13 PRO HB2 . 11222 1 87 . 1 1 13 13 PRO HB3 H 1 2.062 0.030 . 2 . . . . 13 PRO HB3 . 11222 1 88 . 1 1 13 13 PRO HD2 H 1 3.607 0.030 . 2 . . . . 13 PRO HD2 . 11222 1 89 . 1 1 13 13 PRO HD3 H 1 3.472 0.030 . 2 . . . . 13 PRO HD3 . 11222 1 90 . 1 1 13 13 PRO HG2 H 1 1.876 0.030 . 1 . . . . 13 PRO HG2 . 11222 1 91 . 1 1 13 13 PRO HG3 H 1 1.876 0.030 . 1 . . . . 13 PRO HG3 . 11222 1 92 . 1 1 13 13 PRO C C 13 172.915 0.300 . 1 . . . . 13 PRO C . 11222 1 93 . 1 1 13 13 PRO CA C 13 59.554 0.300 . 1 . . . . 13 PRO CA . 11222 1 94 . 1 1 13 13 PRO CB C 13 32.888 0.300 . 1 . . . . 13 PRO CB . 11222 1 95 . 1 1 13 13 PRO CD C 13 48.123 0.300 . 1 . . . . 13 PRO CD . 11222 1 96 . 1 1 13 13 PRO CG C 13 22.141 0.300 . 1 . . . . 13 PRO CG . 11222 1 97 . 1 1 14 14 LEU H H 1 8.553 0.030 . 1 . . . . 14 LEU H . 11222 1 98 . 1 1 14 14 LEU HA H 1 4.865 0.030 . 1 . . . . 14 LEU HA . 11222 1 99 . 1 1 14 14 LEU HB2 H 1 1.590 0.030 . 2 . . . . 14 LEU HB2 . 11222 1 100 . 1 1 14 14 LEU HB3 H 1 1.516 0.030 . 2 . . . . 14 LEU HB3 . 11222 1 101 . 1 1 14 14 LEU HD11 H 1 0.879 0.030 . 1 . . . . 14 LEU HD1 . 11222 1 102 . 1 1 14 14 LEU HD12 H 1 0.879 0.030 . 1 . . . . 14 LEU HD1 . 11222 1 103 . 1 1 14 14 LEU HD13 H 1 0.879 0.030 . 1 . . . . 14 LEU HD1 . 11222 1 104 . 1 1 14 14 LEU HD21 H 1 0.828 0.030 . 1 . . . . 14 LEU HD2 . 11222 1 105 . 1 1 14 14 LEU HD22 H 1 0.828 0.030 . 1 . . . . 14 LEU HD2 . 11222 1 106 . 1 1 14 14 LEU HD23 H 1 0.828 0.030 . 1 . . . . 14 LEU HD2 . 11222 1 107 . 1 1 14 14 LEU HG H 1 1.643 0.030 . 1 . . . . 14 LEU HG . 11222 1 108 . 1 1 14 14 LEU C C 13 173.077 0.300 . 1 . . . . 14 LEU C . 11222 1 109 . 1 1 14 14 LEU CA C 13 51.120 0.300 . 1 . . . . 14 LEU CA . 11222 1 110 . 1 1 14 14 LEU CB C 13 43.755 0.300 . 1 . . . . 14 LEU CB . 11222 1 111 . 1 1 14 14 LEU CD1 C 13 22.380 0.300 . 2 . . . . 14 LEU CD1 . 11222 1 112 . 1 1 14 14 LEU CD2 C 13 23.951 0.300 . 2 . . . . 14 LEU CD2 . 11222 1 113 . 1 1 14 14 LEU CG C 13 24.307 0.300 . 1 . . . . 14 LEU CG . 11222 1 114 . 1 1 14 14 LEU N N 15 119.892 0.300 . 1 . . . . 14 LEU N . 11222 1 115 . 1 1 15 15 THR H H 1 8.752 0.030 . 1 . . . . 15 THR H . 11222 1 116 . 1 1 15 15 THR HA H 1 4.838 0.030 . 1 . . . . 15 THR HA . 11222 1 117 . 1 1 15 15 THR HB H 1 3.930 0.030 . 1 . . . . 15 THR HB . 11222 1 118 . 1 1 15 15 THR HG21 H 1 1.070 0.030 . 1 . . . . 15 THR HG2 . 11222 1 119 . 1 1 15 15 THR HG22 H 1 1.070 0.030 . 1 . . . . 15 THR HG2 . 11222 1 120 . 1 1 15 15 THR HG23 H 1 1.070 0.030 . 1 . . . . 15 THR HG2 . 11222 1 121 . 1 1 15 15 THR C C 13 171.592 0.300 . 1 . . . . 15 THR C . 11222 1 122 . 1 1 15 15 THR CA C 13 60.358 0.300 . 1 . . . . 15 THR CA . 11222 1 123 . 1 1 15 15 THR CB C 13 66.675 0.300 . 1 . . . . 15 THR CB . 11222 1 124 . 1 1 15 15 THR CG2 C 13 19.604 0.300 . 1 . . . . 15 THR CG2 . 11222 1 125 . 1 1 15 15 THR N N 15 121.224 0.300 . 1 . . . . 15 THR N . 11222 1 126 . 1 1 16 16 CYS H H 1 8.894 0.030 . 1 . . . . 16 CYS H . 11222 1 127 . 1 1 16 16 CYS HA H 1 4.786 0.030 . 1 . . . . 16 CYS HA . 11222 1 128 . 1 1 16 16 CYS HB2 H 1 2.102 0.030 . 2 . . . . 16 CYS HB2 . 11222 1 129 . 1 1 16 16 CYS HB3 H 1 2.233 0.030 . 2 . . . . 16 CYS HB3 . 11222 1 130 . 1 1 16 16 CYS C C 13 169.369 0.300 . 1 . . . . 16 CYS C . 11222 1 131 . 1 1 16 16 CYS CA C 13 54.334 0.300 . 1 . . . . 16 CYS CA . 11222 1 132 . 1 1 16 16 CYS CB C 13 29.715 0.300 . 1 . . . . 16 CYS CB . 11222 1 133 . 1 1 16 16 CYS N N 15 121.822 0.300 . 1 . . . . 16 CYS N . 11222 1 134 . 1 1 17 17 LYS H H 1 7.665 0.030 . 1 . . . . 17 LYS H . 11222 1 135 . 1 1 17 17 LYS HA H 1 4.985 0.030 . 1 . . . . 17 LYS HA . 11222 1 136 . 1 1 17 17 LYS HB2 H 1 1.545 0.030 . 1 . . . . 17 LYS HB2 . 11222 1 137 . 1 1 17 17 LYS HB3 H 1 1.545 0.030 . 1 . . . . 17 LYS HB3 . 11222 1 138 . 1 1 17 17 LYS HD2 H 1 1.546 0.030 . 1 . . . . 17 LYS HD2 . 11222 1 139 . 1 1 17 17 LYS HD3 H 1 1.546 0.030 . 1 . . . . 17 LYS HD3 . 11222 1 140 . 1 1 17 17 LYS HE2 H 1 2.818 0.030 . 1 . . . . 17 LYS HE2 . 11222 1 141 . 1 1 17 17 LYS HE3 H 1 2.818 0.030 . 1 . . . . 17 LYS HE3 . 11222 1 142 . 1 1 17 17 LYS HG2 H 1 1.241 0.030 . 1 . . . . 17 LYS HG2 . 11222 1 143 . 1 1 17 17 LYS HG3 H 1 1.241 0.030 . 1 . . . . 17 LYS HG3 . 11222 1 144 . 1 1 17 17 LYS C C 13 172.888 0.300 . 1 . . . . 17 LYS C . 11222 1 145 . 1 1 17 17 LYS CA C 13 51.783 0.300 . 1 . . . . 17 LYS CA . 11222 1 146 . 1 1 17 17 LYS CB C 13 32.803 0.300 . 1 . . . . 17 LYS CB . 11222 1 147 . 1 1 17 17 LYS CD C 13 26.706 0.300 . 1 . . . . 17 LYS CD . 11222 1 148 . 1 1 17 17 LYS CE C 13 39.205 0.300 . 1 . . . . 17 LYS CE . 11222 1 149 . 1 1 17 17 LYS CG C 13 22.393 0.300 . 1 . . . . 17 LYS CG . 11222 1 150 . 1 1 17 17 LYS N N 15 119.710 0.300 . 1 . . . . 17 LYS N . 11222 1 151 . 1 1 18 18 VAL H H 1 8.884 0.030 . 1 . . . . 18 VAL H . 11222 1 152 . 1 1 18 18 VAL HA H 1 3.981 0.030 . 1 . . . . 18 VAL HA . 11222 1 153 . 1 1 18 18 VAL HB H 1 2.149 0.030 . 1 . . . . 18 VAL HB . 11222 1 154 . 1 1 18 18 VAL HG11 H 1 0.764 0.030 . 1 . . . . 18 VAL HG1 . 11222 1 155 . 1 1 18 18 VAL HG12 H 1 0.764 0.030 . 1 . . . . 18 VAL HG1 . 11222 1 156 . 1 1 18 18 VAL HG13 H 1 0.764 0.030 . 1 . . . . 18 VAL HG1 . 11222 1 157 . 1 1 18 18 VAL HG21 H 1 0.606 0.030 . 1 . . . . 18 VAL HG2 . 11222 1 158 . 1 1 18 18 VAL HG22 H 1 0.606 0.030 . 1 . . . . 18 VAL HG2 . 11222 1 159 . 1 1 18 18 VAL HG23 H 1 0.606 0.030 . 1 . . . . 18 VAL HG2 . 11222 1 160 . 1 1 18 18 VAL C C 13 175.027 0.300 . 1 . . . . 18 VAL C . 11222 1 161 . 1 1 18 18 VAL CA C 13 60.755 0.300 . 1 . . . . 18 VAL CA . 11222 1 162 . 1 1 18 18 VAL CB C 13 29.308 0.300 . 1 . . . . 18 VAL CB . 11222 1 163 . 1 1 18 18 VAL CG1 C 13 20.893 0.300 . 2 . . . . 18 VAL CG1 . 11222 1 164 . 1 1 18 18 VAL CG2 C 13 21.186 0.300 . 2 . . . . 18 VAL CG2 . 11222 1 165 . 1 1 18 18 VAL N N 15 124.847 0.300 . 1 . . . . 18 VAL N . 11222 1 166 . 1 1 19 19 VAL H H 1 8.937 0.030 . 1 . . . . 19 VAL H . 11222 1 167 . 1 1 19 19 VAL HA H 1 4.020 0.030 . 1 . . . . 19 VAL HA . 11222 1 168 . 1 1 19 19 VAL HB H 1 1.764 0.030 . 1 . . . . 19 VAL HB . 11222 1 169 . 1 1 19 19 VAL HG11 H 1 0.422 0.030 . 1 . . . . 19 VAL HG1 . 11222 1 170 . 1 1 19 19 VAL HG12 H 1 0.422 0.030 . 1 . . . . 19 VAL HG1 . 11222 1 171 . 1 1 19 19 VAL HG13 H 1 0.422 0.030 . 1 . . . . 19 VAL HG1 . 11222 1 172 . 1 1 19 19 VAL HG21 H 1 0.572 0.030 . 1 . . . . 19 VAL HG2 . 11222 1 173 . 1 1 19 19 VAL HG22 H 1 0.572 0.030 . 1 . . . . 19 VAL HG2 . 11222 1 174 . 1 1 19 19 VAL HG23 H 1 0.572 0.030 . 1 . . . . 19 VAL HG2 . 11222 1 175 . 1 1 19 19 VAL C C 13 171.712 0.300 . 1 . . . . 19 VAL C . 11222 1 176 . 1 1 19 19 VAL CA C 13 59.758 0.300 . 1 . . . . 19 VAL CA . 11222 1 177 . 1 1 19 19 VAL CB C 13 30.037 0.300 . 1 . . . . 19 VAL CB . 11222 1 178 . 1 1 19 19 VAL CG1 C 13 18.982 0.300 . 2 . . . . 19 VAL CG1 . 11222 1 179 . 1 1 19 19 VAL CG2 C 13 17.557 0.300 . 2 . . . . 19 VAL CG2 . 11222 1 180 . 1 1 19 19 VAL N N 15 126.124 0.300 . 1 . . . . 19 VAL N . 11222 1 181 . 1 1 20 20 TYR H H 1 7.039 0.030 . 1 . . . . 20 TYR H . 11222 1 182 . 1 1 20 20 TYR HA H 1 4.474 0.030 . 1 . . . . 20 TYR HA . 11222 1 183 . 1 1 20 20 TYR HB2 H 1 2.134 0.030 . 2 . . . . 20 TYR HB2 . 11222 1 184 . 1 1 20 20 TYR HB3 H 1 2.415 0.030 . 2 . . . . 20 TYR HB3 . 11222 1 185 . 1 1 20 20 TYR HD1 H 1 6.627 0.030 . 1 . . . . 20 TYR HD1 . 11222 1 186 . 1 1 20 20 TYR HD2 H 1 6.627 0.030 . 1 . . . . 20 TYR HD2 . 11222 1 187 . 1 1 20 20 TYR HE1 H 1 6.622 0.030 . 1 . . . . 20 TYR HE1 . 11222 1 188 . 1 1 20 20 TYR HE2 H 1 6.622 0.030 . 1 . . . . 20 TYR HE2 . 11222 1 189 . 1 1 20 20 TYR C C 13 169.937 0.300 . 1 . . . . 20 TYR C . 11222 1 190 . 1 1 20 20 TYR CA C 13 53.828 0.300 . 1 . . . . 20 TYR CA . 11222 1 191 . 1 1 20 20 TYR CB C 13 38.949 0.300 . 1 . . . . 20 TYR CB . 11222 1 192 . 1 1 20 20 TYR CD1 C 13 130.968 0.300 . 1 . . . . 20 TYR CD1 . 11222 1 193 . 1 1 20 20 TYR CD2 C 13 130.968 0.300 . 1 . . . . 20 TYR CD2 . 11222 1 194 . 1 1 20 20 TYR CE1 C 13 115.226 0.300 . 1 . . . . 20 TYR CE1 . 11222 1 195 . 1 1 20 20 TYR CE2 C 13 115.226 0.300 . 1 . . . . 20 TYR CE2 . 11222 1 196 . 1 1 20 20 TYR N N 15 119.870 0.300 . 1 . . . . 20 TYR N . 11222 1 197 . 1 1 21 21 SER H H 1 8.042 0.030 . 1 . . . . 21 SER H . 11222 1 198 . 1 1 21 21 SER HA H 1 4.074 0.030 . 1 . . . . 21 SER HA . 11222 1 199 . 1 1 21 21 SER HB2 H 1 3.702 0.030 . 2 . . . . 21 SER HB2 . 11222 1 200 . 1 1 21 21 SER HB3 H 1 3.928 0.030 . 2 . . . . 21 SER HB3 . 11222 1 201 . 1 1 21 21 SER C C 13 170.120 0.300 . 1 . . . . 21 SER C . 11222 1 202 . 1 1 21 21 SER CA C 13 56.188 0.300 . 1 . . . . 21 SER CA . 11222 1 203 . 1 1 21 21 SER CB C 13 61.068 0.300 . 1 . . . . 21 SER CB . 11222 1 204 . 1 1 21 21 SER N N 15 116.309 0.300 . 1 . . . . 21 SER N . 11222 1 205 . 1 1 22 22 TYR H H 1 8.264 0.030 . 1 . . . . 22 TYR H . 11222 1 206 . 1 1 22 22 TYR HA H 1 4.509 0.030 . 1 . . . . 22 TYR HA . 11222 1 207 . 1 1 22 22 TYR HB2 H 1 2.883 0.030 . 2 . . . . 22 TYR HB2 . 11222 1 208 . 1 1 22 22 TYR HB3 H 1 2.639 0.030 . 2 . . . . 22 TYR HB3 . 11222 1 209 . 1 1 22 22 TYR HD1 H 1 7.171 0.030 . 1 . . . . 22 TYR HD1 . 11222 1 210 . 1 1 22 22 TYR HD2 H 1 7.171 0.030 . 1 . . . . 22 TYR HD2 . 11222 1 211 . 1 1 22 22 TYR HE1 H 1 6.954 0.030 . 1 . . . . 22 TYR HE1 . 11222 1 212 . 1 1 22 22 TYR HE2 H 1 6.954 0.030 . 1 . . . . 22 TYR HE2 . 11222 1 213 . 1 1 22 22 TYR C C 13 169.744 0.300 . 1 . . . . 22 TYR C . 11222 1 214 . 1 1 22 22 TYR CA C 13 55.820 0.300 . 1 . . . . 22 TYR CA . 11222 1 215 . 1 1 22 22 TYR CB C 13 38.895 0.300 . 1 . . . . 22 TYR CB . 11222 1 216 . 1 1 22 22 TYR CD1 C 13 130.401 0.300 . 1 . . . . 22 TYR CD1 . 11222 1 217 . 1 1 22 22 TYR CD2 C 13 130.401 0.300 . 1 . . . . 22 TYR CD2 . 11222 1 218 . 1 1 22 22 TYR CE1 C 13 115.497 0.300 . 1 . . . . 22 TYR CE1 . 11222 1 219 . 1 1 22 22 TYR CE2 C 13 115.497 0.300 . 1 . . . . 22 TYR CE2 . 11222 1 220 . 1 1 22 22 TYR N N 15 122.199 0.300 . 1 . . . . 22 TYR N . 11222 1 221 . 1 1 23 23 LYS H H 1 7.490 0.030 . 1 . . . . 23 LYS H . 11222 1 222 . 1 1 23 23 LYS HA H 1 4.296 0.030 . 1 . . . . 23 LYS HA . 11222 1 223 . 1 1 23 23 LYS HB2 H 1 1.407 0.030 . 1 . . . . 23 LYS HB2 . 11222 1 224 . 1 1 23 23 LYS HB3 H 1 1.407 0.030 . 1 . . . . 23 LYS HB3 . 11222 1 225 . 1 1 23 23 LYS HD2 H 1 1.506 0.030 . 1 . . . . 23 LYS HD2 . 11222 1 226 . 1 1 23 23 LYS HD3 H 1 1.506 0.030 . 1 . . . . 23 LYS HD3 . 11222 1 227 . 1 1 23 23 LYS HE2 H 1 2.847 0.030 . 1 . . . . 23 LYS HE2 . 11222 1 228 . 1 1 23 23 LYS HE3 H 1 2.847 0.030 . 1 . . . . 23 LYS HE3 . 11222 1 229 . 1 1 23 23 LYS HG2 H 1 1.242 0.030 . 2 . . . . 23 LYS HG2 . 11222 1 230 . 1 1 23 23 LYS HG3 H 1 1.184 0.030 . 2 . . . . 23 LYS HG3 . 11222 1 231 . 1 1 23 23 LYS C C 13 171.282 0.300 . 1 . . . . 23 LYS C . 11222 1 232 . 1 1 23 23 LYS CA C 13 51.456 0.300 . 1 . . . . 23 LYS CA . 11222 1 233 . 1 1 23 23 LYS CB C 13 30.421 0.300 . 1 . . . . 23 LYS CB . 11222 1 234 . 1 1 23 23 LYS CD C 13 26.418 0.300 . 1 . . . . 23 LYS CD . 11222 1 235 . 1 1 23 23 LYS CE C 13 39.493 0.300 . 1 . . . . 23 LYS CE . 11222 1 236 . 1 1 23 23 LYS CG C 13 21.967 0.300 . 1 . . . . 23 LYS CG . 11222 1 237 . 1 1 23 23 LYS N N 15 128.244 0.300 . 1 . . . . 23 LYS N . 11222 1 238 . 1 1 24 24 ALA H H 1 8.135 0.030 . 1 . . . . 24 ALA H . 11222 1 239 . 1 1 24 24 ALA HA H 1 4.051 0.030 . 1 . . . . 24 ALA HA . 11222 1 240 . 1 1 24 24 ALA HB1 H 1 1.223 0.030 . 1 . . . . 24 ALA HB . 11222 1 241 . 1 1 24 24 ALA HB2 H 1 1.223 0.030 . 1 . . . . 24 ALA HB . 11222 1 242 . 1 1 24 24 ALA HB3 H 1 1.223 0.030 . 1 . . . . 24 ALA HB . 11222 1 243 . 1 1 24 24 ALA C C 13 176.240 0.300 . 1 . . . . 24 ALA C . 11222 1 244 . 1 1 24 24 ALA CA C 13 50.877 0.300 . 1 . . . . 24 ALA CA . 11222 1 245 . 1 1 24 24 ALA CB C 13 17.767 0.300 . 1 . . . . 24 ALA CB . 11222 1 246 . 1 1 24 24 ALA N N 15 126.329 0.300 . 1 . . . . 24 ALA N . 11222 1 247 . 1 1 25 25 SER H H 1 9.045 0.030 . 1 . . . . 25 SER H . 11222 1 248 . 1 1 25 25 SER HA H 1 4.489 0.030 . 1 . . . . 25 SER HA . 11222 1 249 . 1 1 25 25 SER HB2 H 1 4.007 0.030 . 2 . . . . 25 SER HB2 . 11222 1 250 . 1 1 25 25 SER HB3 H 1 3.901 0.030 . 2 . . . . 25 SER HB3 . 11222 1 251 . 1 1 25 25 SER C C 13 170.849 0.300 . 1 . . . . 25 SER C . 11222 1 252 . 1 1 25 25 SER CA C 13 55.813 0.300 . 1 . . . . 25 SER CA . 11222 1 253 . 1 1 25 25 SER CB C 13 62.497 0.300 . 1 . . . . 25 SER CB . 11222 1 254 . 1 1 25 25 SER N N 15 117.142 0.300 . 1 . . . . 25 SER N . 11222 1 255 . 1 1 26 26 GLN H H 1 7.275 0.030 . 1 . . . . 26 GLN H . 11222 1 256 . 1 1 26 26 GLN HA H 1 4.714 0.030 . 1 . . . . 26 GLN HA . 11222 1 257 . 1 1 26 26 GLN HB2 H 1 2.214 0.030 . 2 . . . . 26 GLN HB2 . 11222 1 258 . 1 1 26 26 GLN HB3 H 1 1.628 0.030 . 2 . . . . 26 GLN HB3 . 11222 1 259 . 1 1 26 26 GLN HE21 H 1 6.571 0.030 . 2 . . . . 26 GLN HE21 . 11222 1 260 . 1 1 26 26 GLN HE22 H 1 7.585 0.030 . 2 . . . . 26 GLN HE22 . 11222 1 261 . 1 1 26 26 GLN HG2 H 1 2.189 0.030 . 1 . . . . 26 GLN HG2 . 11222 1 262 . 1 1 26 26 GLN HG3 H 1 2.189 0.030 . 1 . . . . 26 GLN HG3 . 11222 1 263 . 1 1 26 26 GLN C C 13 172.829 0.300 . 1 . . . . 26 GLN C . 11222 1 264 . 1 1 26 26 GLN CA C 13 50.298 0.300 . 1 . . . . 26 GLN CA . 11222 1 265 . 1 1 26 26 GLN CB C 13 27.747 0.300 . 1 . . . . 26 GLN CB . 11222 1 266 . 1 1 26 26 GLN CG C 13 30.190 0.300 . 1 . . . . 26 GLN CG . 11222 1 267 . 1 1 26 26 GLN N N 15 118.359 0.300 . 1 . . . . 26 GLN N . 11222 1 268 . 1 1 26 26 GLN NE2 N 15 112.517 0.300 . 1 . . . . 26 GLN NE2 . 11222 1 269 . 1 1 27 27 PRO HA H 1 4.326 0.030 . 1 . . . . 27 PRO HA . 11222 1 270 . 1 1 27 27 PRO HB2 H 1 1.886 0.030 . 2 . . . . 27 PRO HB2 . 11222 1 271 . 1 1 27 27 PRO HB3 H 1 2.312 0.030 . 2 . . . . 27 PRO HB3 . 11222 1 272 . 1 1 27 27 PRO HD2 H 1 3.702 0.030 . 1 . . . . 27 PRO HD2 . 11222 1 273 . 1 1 27 27 PRO HD3 H 1 3.702 0.030 . 1 . . . . 27 PRO HD3 . 11222 1 274 . 1 1 27 27 PRO HG2 H 1 1.894 0.030 . 2 . . . . 27 PRO HG2 . 11222 1 275 . 1 1 27 27 PRO HG3 H 1 1.983 0.030 . 2 . . . . 27 PRO HG3 . 11222 1 276 . 1 1 27 27 PRO C C 13 173.657 0.300 . 1 . . . . 27 PRO C . 11222 1 277 . 1 1 27 27 PRO CA C 13 62.345 0.300 . 1 . . . . 27 PRO CA . 11222 1 278 . 1 1 27 27 PRO CB C 13 29.553 0.300 . 1 . . . . 27 PRO CB . 11222 1 279 . 1 1 27 27 PRO CD C 13 48.327 0.300 . 1 . . . . 27 PRO CD . 11222 1 280 . 1 1 27 27 PRO CG C 13 24.762 0.300 . 1 . . . . 27 PRO CG . 11222 1 281 . 1 1 28 28 ASP H H 1 8.024 0.030 . 1 . . . . 28 ASP H . 11222 1 282 . 1 1 28 28 ASP HA H 1 4.671 0.030 . 1 . . . . 28 ASP HA . 11222 1 283 . 1 1 28 28 ASP HB2 H 1 2.680 0.030 . 2 . . . . 28 ASP HB2 . 11222 1 284 . 1 1 28 28 ASP HB3 H 1 2.890 0.030 . 2 . . . . 28 ASP HB3 . 11222 1 285 . 1 1 28 28 ASP C C 13 173.280 0.300 . 1 . . . . 28 ASP C . 11222 1 286 . 1 1 28 28 ASP CA C 13 50.924 0.300 . 1 . . . . 28 ASP CA . 11222 1 287 . 1 1 28 28 ASP CB C 13 37.206 0.300 . 1 . . . . 28 ASP CB . 11222 1 288 . 1 1 28 28 ASP N N 15 113.562 0.300 . 1 . . . . 28 ASP N . 11222 1 289 . 1 1 29 29 GLU H H 1 7.495 0.030 . 1 . . . . 29 GLU H . 11222 1 290 . 1 1 29 29 GLU HA H 1 5.207 0.030 . 1 . . . . 29 GLU HA . 11222 1 291 . 1 1 29 29 GLU HB2 H 1 2.224 0.030 . 2 . . . . 29 GLU HB2 . 11222 1 292 . 1 1 29 29 GLU HB3 H 1 2.502 0.030 . 2 . . . . 29 GLU HB3 . 11222 1 293 . 1 1 29 29 GLU HG2 H 1 2.298 0.030 . 2 . . . . 29 GLU HG2 . 11222 1 294 . 1 1 29 29 GLU HG3 H 1 2.238 0.030 . 2 . . . . 29 GLU HG3 . 11222 1 295 . 1 1 29 29 GLU C C 13 173.035 0.300 . 1 . . . . 29 GLU C . 11222 1 296 . 1 1 29 29 GLU CA C 13 52.438 0.300 . 1 . . . . 29 GLU CA . 11222 1 297 . 1 1 29 29 GLU CB C 13 30.374 0.300 . 1 . . . . 29 GLU CB . 11222 1 298 . 1 1 29 29 GLU CG C 13 33.983 0.300 . 1 . . . . 29 GLU CG . 11222 1 299 . 1 1 29 29 GLU N N 15 118.813 0.300 . 1 . . . . 29 GLU N . 11222 1 300 . 1 1 30 30 LEU H H 1 7.716 0.030 . 1 . . . . 30 LEU H . 11222 1 301 . 1 1 30 30 LEU HA H 1 4.536 0.030 . 1 . . . . 30 LEU HA . 11222 1 302 . 1 1 30 30 LEU HB2 H 1 0.968 0.030 . 2 . . . . 30 LEU HB2 . 11222 1 303 . 1 1 30 30 LEU HB3 H 1 1.349 0.030 . 2 . . . . 30 LEU HB3 . 11222 1 304 . 1 1 30 30 LEU HD11 H 1 0.599 0.030 . 1 . . . . 30 LEU HD1 . 11222 1 305 . 1 1 30 30 LEU HD12 H 1 0.599 0.030 . 1 . . . . 30 LEU HD1 . 11222 1 306 . 1 1 30 30 LEU HD13 H 1 0.599 0.030 . 1 . . . . 30 LEU HD1 . 11222 1 307 . 1 1 30 30 LEU HD21 H 1 0.492 0.030 . 1 . . . . 30 LEU HD2 . 11222 1 308 . 1 1 30 30 LEU HD22 H 1 0.492 0.030 . 1 . . . . 30 LEU HD2 . 11222 1 309 . 1 1 30 30 LEU HD23 H 1 0.492 0.030 . 1 . . . . 30 LEU HD2 . 11222 1 310 . 1 1 30 30 LEU HG H 1 1.193 0.030 . 1 . . . . 30 LEU HG . 11222 1 311 . 1 1 30 30 LEU C C 13 172.724 0.300 . 1 . . . . 30 LEU C . 11222 1 312 . 1 1 30 30 LEU CA C 13 50.822 0.300 . 1 . . . . 30 LEU CA . 11222 1 313 . 1 1 30 30 LEU CB C 13 42.043 0.300 . 1 . . . . 30 LEU CB . 11222 1 314 . 1 1 30 30 LEU CD1 C 13 21.920 0.300 . 2 . . . . 30 LEU CD1 . 11222 1 315 . 1 1 30 30 LEU CD2 C 13 21.208 0.300 . 2 . . . . 30 LEU CD2 . 11222 1 316 . 1 1 30 30 LEU CG C 13 23.779 0.300 . 1 . . . . 30 LEU CG . 11222 1 317 . 1 1 30 30 LEU N N 15 120.472 0.300 . 1 . . . . 30 LEU N . 11222 1 318 . 1 1 31 31 THR H H 1 7.747 0.030 . 1 . . . . 31 THR H . 11222 1 319 . 1 1 31 31 THR HA H 1 4.868 0.030 . 1 . . . . 31 THR HA . 11222 1 320 . 1 1 31 31 THR HB H 1 3.992 0.030 . 1 . . . . 31 THR HB . 11222 1 321 . 1 1 31 31 THR HG21 H 1 1.244 0.030 . 1 . . . . 31 THR HG2 . 11222 1 322 . 1 1 31 31 THR HG22 H 1 1.244 0.030 . 1 . . . . 31 THR HG2 . 11222 1 323 . 1 1 31 31 THR HG23 H 1 1.244 0.030 . 1 . . . . 31 THR HG2 . 11222 1 324 . 1 1 31 31 THR C C 13 172.453 0.300 . 1 . . . . 31 THR C . 11222 1 325 . 1 1 31 31 THR CA C 13 60.086 0.300 . 1 . . . . 31 THR CA . 11222 1 326 . 1 1 31 31 THR CB C 13 67.119 0.300 . 1 . . . . 31 THR CB . 11222 1 327 . 1 1 31 31 THR CG2 C 13 19.940 0.300 . 1 . . . . 31 THR CG2 . 11222 1 328 . 1 1 31 31 THR N N 15 119.470 0.300 . 1 . . . . 31 THR N . 11222 1 329 . 1 1 32 32 ILE H H 1 9.236 0.030 . 1 . . . . 32 ILE H . 11222 1 330 . 1 1 32 32 ILE HA H 1 5.063 0.030 . 1 . . . . 32 ILE HA . 11222 1 331 . 1 1 32 32 ILE HB H 1 1.909 0.030 . 1 . . . . 32 ILE HB . 11222 1 332 . 1 1 32 32 ILE HD11 H 1 0.851 0.030 . 1 . . . . 32 ILE HD1 . 11222 1 333 . 1 1 32 32 ILE HD12 H 1 0.851 0.030 . 1 . . . . 32 ILE HD1 . 11222 1 334 . 1 1 32 32 ILE HD13 H 1 0.851 0.030 . 1 . . . . 32 ILE HD1 . 11222 1 335 . 1 1 32 32 ILE HG12 H 1 1.673 0.030 . 2 . . . . 32 ILE HG12 . 11222 1 336 . 1 1 32 32 ILE HG13 H 1 1.539 0.030 . 2 . . . . 32 ILE HG13 . 11222 1 337 . 1 1 32 32 ILE HG21 H 1 0.788 0.030 . 1 . . . . 32 ILE HG2 . 11222 1 338 . 1 1 32 32 ILE HG22 H 1 0.788 0.030 . 1 . . . . 32 ILE HG2 . 11222 1 339 . 1 1 32 32 ILE HG23 H 1 0.788 0.030 . 1 . . . . 32 ILE HG2 . 11222 1 340 . 1 1 32 32 ILE C C 13 172.520 0.300 . 1 . . . . 32 ILE C . 11222 1 341 . 1 1 32 32 ILE CA C 13 56.521 0.300 . 1 . . . . 32 ILE CA . 11222 1 342 . 1 1 32 32 ILE CB C 13 39.099 0.300 . 1 . . . . 32 ILE CB . 11222 1 343 . 1 1 32 32 ILE CD1 C 13 10.348 0.300 . 1 . . . . 32 ILE CD1 . 11222 1 344 . 1 1 32 32 ILE CG1 C 13 22.972 0.300 . 1 . . . . 32 ILE CG1 . 11222 1 345 . 1 1 32 32 ILE CG2 C 13 16.703 0.300 . 1 . . . . 32 ILE CG2 . 11222 1 346 . 1 1 32 32 ILE N N 15 121.560 0.300 . 1 . . . . 32 ILE N . 11222 1 347 . 1 1 33 33 GLU H H 1 9.180 0.030 . 1 . . . . 33 GLU H . 11222 1 348 . 1 1 33 33 GLU HA H 1 4.707 0.030 . 1 . . . . 33 GLU HA . 11222 1 349 . 1 1 33 33 GLU HB2 H 1 1.846 0.030 . 2 . . . . 33 GLU HB2 . 11222 1 350 . 1 1 33 33 GLU HB3 H 1 1.726 0.030 . 2 . . . . 33 GLU HB3 . 11222 1 351 . 1 1 33 33 GLU HG2 H 1 2.147 0.030 . 1 . . . . 33 GLU HG2 . 11222 1 352 . 1 1 33 33 GLU HG3 H 1 2.147 0.030 . 1 . . . . 33 GLU HG3 . 11222 1 353 . 1 1 33 33 GLU C C 13 172.079 0.300 . 1 . . . . 33 GLU C . 11222 1 354 . 1 1 33 33 GLU CA C 13 50.845 0.300 . 1 . . . . 33 GLU CA . 11222 1 355 . 1 1 33 33 GLU CB C 13 30.754 0.300 . 1 . . . . 33 GLU CB . 11222 1 356 . 1 1 33 33 GLU CG C 13 33.480 0.300 . 1 . . . . 33 GLU CG . 11222 1 357 . 1 1 33 33 GLU N N 15 123.576 0.300 . 1 . . . . 33 GLU N . 11222 1 358 . 1 1 34 34 GLU H H 1 8.100 0.030 . 1 . . . . 34 GLU H . 11222 1 359 . 1 1 34 34 GLU HA H 1 2.978 0.030 . 1 . . . . 34 GLU HA . 11222 1 360 . 1 1 34 34 GLU HB2 H 1 1.422 0.030 . 1 . . . . 34 GLU HB2 . 11222 1 361 . 1 1 34 34 GLU HB3 H 1 1.422 0.030 . 1 . . . . 34 GLU HB3 . 11222 1 362 . 1 1 34 34 GLU HG2 H 1 1.712 0.030 . 2 . . . . 34 GLU HG2 . 11222 1 363 . 1 1 34 34 GLU HG3 H 1 1.081 0.030 . 2 . . . . 34 GLU HG3 . 11222 1 364 . 1 1 34 34 GLU C C 13 173.503 0.300 . 1 . . . . 34 GLU C . 11222 1 365 . 1 1 34 34 GLU CA C 13 56.047 0.300 . 1 . . . . 34 GLU CA . 11222 1 366 . 1 1 34 34 GLU CB C 13 26.846 0.300 . 1 . . . . 34 GLU CB . 11222 1 367 . 1 1 34 34 GLU CG C 13 32.106 0.300 . 1 . . . . 34 GLU CG . 11222 1 368 . 1 1 34 34 GLU N N 15 122.498 0.300 . 1 . . . . 34 GLU N . 11222 1 369 . 1 1 35 35 HIS H H 1 8.303 0.030 . 1 . . . . 35 HIS H . 11222 1 370 . 1 1 35 35 HIS HA H 1 4.067 0.030 . 1 . . . . 35 HIS HA . 11222 1 371 . 1 1 35 35 HIS HB2 H 1 3.116 0.030 . 2 . . . . 35 HIS HB2 . 11222 1 372 . 1 1 35 35 HIS HB3 H 1 3.630 0.030 . 2 . . . . 35 HIS HB3 . 11222 1 373 . 1 1 35 35 HIS HD2 H 1 6.847 0.030 . 1 . . . . 35 HIS HD2 . 11222 1 374 . 1 1 35 35 HIS HE1 H 1 7.754 0.030 . 1 . . . . 35 HIS HE1 . 11222 1 375 . 1 1 35 35 HIS C C 13 172.232 0.300 . 1 . . . . 35 HIS C . 11222 1 376 . 1 1 35 35 HIS CA C 13 56.212 0.300 . 1 . . . . 35 HIS CA . 11222 1 377 . 1 1 35 35 HIS CB C 13 26.086 0.300 . 1 . . . . 35 HIS CB . 11222 1 378 . 1 1 35 35 HIS CD2 C 13 116.414 0.300 . 1 . . . . 35 HIS CD2 . 11222 1 379 . 1 1 35 35 HIS CE1 C 13 136.003 0.300 . 1 . . . . 35 HIS CE1 . 11222 1 380 . 1 1 35 35 HIS N N 15 115.889 0.300 . 1 . . . . 35 HIS N . 11222 1 381 . 1 1 36 36 GLU H H 1 8.246 0.030 . 1 . . . . 36 GLU H . 11222 1 382 . 1 1 36 36 GLU HA H 1 4.203 0.030 . 1 . . . . 36 GLU HA . 11222 1 383 . 1 1 36 36 GLU HB2 H 1 2.003 0.030 . 2 . . . . 36 GLU HB2 . 11222 1 384 . 1 1 36 36 GLU HB3 H 1 2.242 0.030 . 2 . . . . 36 GLU HB3 . 11222 1 385 . 1 1 36 36 GLU HG2 H 1 2.215 0.030 . 1 . . . . 36 GLU HG2 . 11222 1 386 . 1 1 36 36 GLU HG3 H 1 2.215 0.030 . 1 . . . . 36 GLU HG3 . 11222 1 387 . 1 1 36 36 GLU C C 13 171.380 0.300 . 1 . . . . 36 GLU C . 11222 1 388 . 1 1 36 36 GLU CA C 13 54.831 0.300 . 1 . . . . 36 GLU CA . 11222 1 389 . 1 1 36 36 GLU CB C 13 28.792 0.300 . 1 . . . . 36 GLU CB . 11222 1 390 . 1 1 36 36 GLU CG C 13 34.126 0.300 . 1 . . . . 36 GLU CG . 11222 1 391 . 1 1 36 36 GLU N N 15 122.851 0.300 . 1 . . . . 36 GLU N . 11222 1 392 . 1 1 37 37 VAL H H 1 8.230 0.030 . 1 . . . . 37 VAL H . 11222 1 393 . 1 1 37 37 VAL HA H 1 4.674 0.030 . 1 . . . . 37 VAL HA . 11222 1 394 . 1 1 37 37 VAL HB H 1 1.815 0.030 . 1 . . . . 37 VAL HB . 11222 1 395 . 1 1 37 37 VAL HG11 H 1 0.885 0.030 . 1 . . . . 37 VAL HG1 . 11222 1 396 . 1 1 37 37 VAL HG12 H 1 0.885 0.030 . 1 . . . . 37 VAL HG1 . 11222 1 397 . 1 1 37 37 VAL HG13 H 1 0.885 0.030 . 1 . . . . 37 VAL HG1 . 11222 1 398 . 1 1 37 37 VAL HG21 H 1 0.814 0.030 . 1 . . . . 37 VAL HG2 . 11222 1 399 . 1 1 37 37 VAL HG22 H 1 0.814 0.030 . 1 . . . . 37 VAL HG2 . 11222 1 400 . 1 1 37 37 VAL HG23 H 1 0.814 0.030 . 1 . . . . 37 VAL HG2 . 11222 1 401 . 1 1 37 37 VAL C C 13 173.486 0.300 . 1 . . . . 37 VAL C . 11222 1 402 . 1 1 37 37 VAL CA C 13 59.061 0.300 . 1 . . . . 37 VAL CA . 11222 1 403 . 1 1 37 37 VAL CB C 13 30.455 0.300 . 1 . . . . 37 VAL CB . 11222 1 404 . 1 1 37 37 VAL CG1 C 13 18.826 0.300 . 2 . . . . 37 VAL CG1 . 11222 1 405 . 1 1 37 37 VAL CG2 C 13 19.077 0.300 . 2 . . . . 37 VAL CG2 . 11222 1 406 . 1 1 37 37 VAL N N 15 122.524 0.300 . 1 . . . . 37 VAL N . 11222 1 407 . 1 1 38 38 LEU H H 1 8.665 0.030 . 1 . . . . 38 LEU H . 11222 1 408 . 1 1 38 38 LEU HA H 1 4.797 0.030 . 1 . . . . 38 LEU HA . 11222 1 409 . 1 1 38 38 LEU HB2 H 1 1.357 0.030 . 2 . . . . 38 LEU HB2 . 11222 1 410 . 1 1 38 38 LEU HB3 H 1 1.289 0.030 . 2 . . . . 38 LEU HB3 . 11222 1 411 . 1 1 38 38 LEU HD11 H 1 0.524 0.030 . 1 . . . . 38 LEU HD1 . 11222 1 412 . 1 1 38 38 LEU HD12 H 1 0.524 0.030 . 1 . . . . 38 LEU HD1 . 11222 1 413 . 1 1 38 38 LEU HD13 H 1 0.524 0.030 . 1 . . . . 38 LEU HD1 . 11222 1 414 . 1 1 38 38 LEU HD21 H 1 0.634 0.030 . 1 . . . . 38 LEU HD2 . 11222 1 415 . 1 1 38 38 LEU HD22 H 1 0.634 0.030 . 1 . . . . 38 LEU HD2 . 11222 1 416 . 1 1 38 38 LEU HD23 H 1 0.634 0.030 . 1 . . . . 38 LEU HD2 . 11222 1 417 . 1 1 38 38 LEU HG H 1 1.341 0.030 . 1 . . . . 38 LEU HG . 11222 1 418 . 1 1 38 38 LEU C C 13 172.322 0.300 . 1 . . . . 38 LEU C . 11222 1 419 . 1 1 38 38 LEU CA C 13 50.198 0.300 . 1 . . . . 38 LEU CA . 11222 1 420 . 1 1 38 38 LEU CB C 13 43.359 0.300 . 1 . . . . 38 LEU CB . 11222 1 421 . 1 1 38 38 LEU CD1 C 13 23.331 0.300 . 2 . . . . 38 LEU CD1 . 11222 1 422 . 1 1 38 38 LEU CD2 C 13 21.995 0.300 . 2 . . . . 38 LEU CD2 . 11222 1 423 . 1 1 38 38 LEU CG C 13 23.934 0.300 . 1 . . . . 38 LEU CG . 11222 1 424 . 1 1 38 38 LEU N N 15 126.268 0.300 . 1 . . . . 38 LEU N . 11222 1 425 . 1 1 39 39 GLU H H 1 8.034 0.030 . 1 . . . . 39 GLU H . 11222 1 426 . 1 1 39 39 GLU HA H 1 4.953 0.030 . 1 . . . . 39 GLU HA . 11222 1 427 . 1 1 39 39 GLU HB2 H 1 1.803 0.030 . 1 . . . . 39 GLU HB2 . 11222 1 428 . 1 1 39 39 GLU HB3 H 1 1.803 0.030 . 1 . . . . 39 GLU HB3 . 11222 1 429 . 1 1 39 39 GLU HG2 H 1 2.064 0.030 . 2 . . . . 39 GLU HG2 . 11222 1 430 . 1 1 39 39 GLU HG3 H 1 1.922 0.030 . 2 . . . . 39 GLU HG3 . 11222 1 431 . 1 1 39 39 GLU C C 13 173.086 0.300 . 1 . . . . 39 GLU C . 11222 1 432 . 1 1 39 39 GLU CA C 13 52.145 0.300 . 1 . . . . 39 GLU CA . 11222 1 433 . 1 1 39 39 GLU CB C 13 29.525 0.300 . 1 . . . . 39 GLU CB . 11222 1 434 . 1 1 39 39 GLU CG C 13 34.155 0.300 . 1 . . . . 39 GLU CG . 11222 1 435 . 1 1 39 39 GLU N N 15 119.195 0.300 . 1 . . . . 39 GLU N . 11222 1 436 . 1 1 40 40 VAL H H 1 9.420 0.030 . 1 . . . . 40 VAL H . 11222 1 437 . 1 1 40 40 VAL HA H 1 4.185 0.030 . 1 . . . . 40 VAL HA . 11222 1 438 . 1 1 40 40 VAL HB H 1 2.035 0.030 . 1 . . . . 40 VAL HB . 11222 1 439 . 1 1 40 40 VAL HG11 H 1 0.783 0.030 . 1 . . . . 40 VAL HG1 . 11222 1 440 . 1 1 40 40 VAL HG12 H 1 0.783 0.030 . 1 . . . . 40 VAL HG1 . 11222 1 441 . 1 1 40 40 VAL HG13 H 1 0.783 0.030 . 1 . . . . 40 VAL HG1 . 11222 1 442 . 1 1 40 40 VAL HG21 H 1 0.848 0.030 . 1 . . . . 40 VAL HG2 . 11222 1 443 . 1 1 40 40 VAL HG22 H 1 0.848 0.030 . 1 . . . . 40 VAL HG2 . 11222 1 444 . 1 1 40 40 VAL HG23 H 1 0.848 0.030 . 1 . . . . 40 VAL HG2 . 11222 1 445 . 1 1 40 40 VAL C C 13 173.803 0.300 . 1 . . . . 40 VAL C . 11222 1 446 . 1 1 40 40 VAL CA C 13 60.667 0.300 . 1 . . . . 40 VAL CA . 11222 1 447 . 1 1 40 40 VAL CB C 13 29.254 0.300 . 1 . . . . 40 VAL CB . 11222 1 448 . 1 1 40 40 VAL CG1 C 13 21.215 0.300 . 2 . . . . 40 VAL CG1 . 11222 1 449 . 1 1 40 40 VAL CG2 C 13 20.278 0.300 . 2 . . . . 40 VAL CG2 . 11222 1 450 . 1 1 40 40 VAL N N 15 126.131 0.300 . 1 . . . . 40 VAL N . 11222 1 451 . 1 1 41 41 ILE H H 1 8.451 0.030 . 1 . . . . 41 ILE H . 11222 1 452 . 1 1 41 41 ILE HA H 1 4.222 0.030 . 1 . . . . 41 ILE HA . 11222 1 453 . 1 1 41 41 ILE HB H 1 1.733 0.030 . 1 . . . . 41 ILE HB . 11222 1 454 . 1 1 41 41 ILE HD11 H 1 0.610 0.030 . 1 . . . . 41 ILE HD1 . 11222 1 455 . 1 1 41 41 ILE HD12 H 1 0.610 0.030 . 1 . . . . 41 ILE HD1 . 11222 1 456 . 1 1 41 41 ILE HD13 H 1 0.610 0.030 . 1 . . . . 41 ILE HD1 . 11222 1 457 . 1 1 41 41 ILE HG12 H 1 1.081 0.030 . 2 . . . . 41 ILE HG12 . 11222 1 458 . 1 1 41 41 ILE HG13 H 1 0.622 0.030 . 2 . . . . 41 ILE HG13 . 11222 1 459 . 1 1 41 41 ILE HG21 H 1 0.705 0.030 . 1 . . . . 41 ILE HG2 . 11222 1 460 . 1 1 41 41 ILE HG22 H 1 0.705 0.030 . 1 . . . . 41 ILE HG2 . 11222 1 461 . 1 1 41 41 ILE HG23 H 1 0.705 0.030 . 1 . . . . 41 ILE HG2 . 11222 1 462 . 1 1 41 41 ILE C C 13 172.364 0.300 . 1 . . . . 41 ILE C . 11222 1 463 . 1 1 41 41 ILE CA C 13 59.521 0.300 . 1 . . . . 41 ILE CA . 11222 1 464 . 1 1 41 41 ILE CB C 13 37.722 0.300 . 1 . . . . 41 ILE CB . 11222 1 465 . 1 1 41 41 ILE CD1 C 13 11.229 0.300 . 1 . . . . 41 ILE CD1 . 11222 1 466 . 1 1 41 41 ILE CG1 C 13 23.242 0.300 . 1 . . . . 41 ILE CG1 . 11222 1 467 . 1 1 41 41 ILE CG2 C 13 15.564 0.300 . 1 . . . . 41 ILE CG2 . 11222 1 468 . 1 1 41 41 ILE N N 15 119.072 0.300 . 1 . . . . 41 ILE N . 11222 1 469 . 1 1 42 42 GLU H H 1 7.175 0.030 . 1 . . . . 42 GLU H . 11222 1 470 . 1 1 42 42 GLU HA H 1 3.693 0.030 . 1 . . . . 42 GLU HA . 11222 1 471 . 1 1 42 42 GLU HB2 H 1 2.018 0.030 . 2 . . . . 42 GLU HB2 . 11222 1 472 . 1 1 42 42 GLU HB3 H 1 1.734 0.030 . 2 . . . . 42 GLU HB3 . 11222 1 473 . 1 1 42 42 GLU HG2 H 1 2.168 0.030 . 2 . . . . 42 GLU HG2 . 11222 1 474 . 1 1 42 42 GLU HG3 H 1 2.010 0.030 . 2 . . . . 42 GLU HG3 . 11222 1 475 . 1 1 42 42 GLU C C 13 171.190 0.300 . 1 . . . . 42 GLU C . 11222 1 476 . 1 1 42 42 GLU CA C 13 52.742 0.300 . 1 . . . . 42 GLU CA . 11222 1 477 . 1 1 42 42 GLU CB C 13 31.068 0.300 . 1 . . . . 42 GLU CB . 11222 1 478 . 1 1 42 42 GLU CG C 13 33.841 0.300 . 1 . . . . 42 GLU CG . 11222 1 479 . 1 1 42 42 GLU N N 15 117.522 0.300 . 1 . . . . 42 GLU N . 11222 1 480 . 1 1 43 43 ASP H H 1 8.460 0.030 . 1 . . . . 43 ASP H . 11222 1 481 . 1 1 43 43 ASP HA H 1 4.735 0.030 . 1 . . . . 43 ASP HA . 11222 1 482 . 1 1 43 43 ASP HB2 H 1 2.904 0.030 . 2 . . . . 43 ASP HB2 . 11222 1 483 . 1 1 43 43 ASP HB3 H 1 2.654 0.030 . 2 . . . . 43 ASP HB3 . 11222 1 484 . 1 1 43 43 ASP C C 13 174.575 0.300 . 1 . . . . 43 ASP C . 11222 1 485 . 1 1 43 43 ASP CA C 13 53.064 0.300 . 1 . . . . 43 ASP CA . 11222 1 486 . 1 1 43 43 ASP CB C 13 39.262 0.300 . 1 . . . . 43 ASP CB . 11222 1 487 . 1 1 43 43 ASP N N 15 120.359 0.300 . 1 . . . . 43 ASP N . 11222 1 488 . 1 1 44 44 GLY H H 1 8.275 0.030 . 1 . . . . 44 GLY H . 11222 1 489 . 1 1 44 44 GLY HA2 H 1 4.061 0.030 . 2 . . . . 44 GLY HA2 . 11222 1 490 . 1 1 44 44 GLY HA3 H 1 3.728 0.030 . 2 . . . . 44 GLY HA3 . 11222 1 491 . 1 1 44 44 GLY C C 13 170.432 0.300 . 1 . . . . 44 GLY C . 11222 1 492 . 1 1 44 44 GLY CA C 13 42.011 0.300 . 1 . . . . 44 GLY CA . 11222 1 493 . 1 1 44 44 GLY N N 15 106.756 0.300 . 1 . . . . 44 GLY N . 11222 1 494 . 1 1 45 45 ASP H H 1 7.824 0.030 . 1 . . . . 45 ASP H . 11222 1 495 . 1 1 45 45 ASP HA H 1 4.436 0.030 . 1 . . . . 45 ASP HA . 11222 1 496 . 1 1 45 45 ASP HB2 H 1 2.478 0.030 . 2 . . . . 45 ASP HB2 . 11222 1 497 . 1 1 45 45 ASP HB3 H 1 2.391 0.030 . 2 . . . . 45 ASP HB3 . 11222 1 498 . 1 1 45 45 ASP C C 13 172.838 0.300 . 1 . . . . 45 ASP C . 11222 1 499 . 1 1 45 45 ASP CA C 13 52.185 0.300 . 1 . . . . 45 ASP CA . 11222 1 500 . 1 1 45 45 ASP CB C 13 37.952 0.300 . 1 . . . . 45 ASP CB . 11222 1 501 . 1 1 45 45 ASP N N 15 118.443 0.300 . 1 . . . . 45 ASP N . 11222 1 502 . 1 1 46 46 MET H H 1 7.588 0.030 . 1 . . . . 46 MET H . 11222 1 503 . 1 1 46 46 MET HA H 1 4.413 0.030 . 1 . . . . 46 MET HA . 11222 1 504 . 1 1 46 46 MET HB2 H 1 1.575 0.030 . 2 . . . . 46 MET HB2 . 11222 1 505 . 1 1 46 46 MET HB3 H 1 1.773 0.030 . 2 . . . . 46 MET HB3 . 11222 1 506 . 1 1 46 46 MET HE1 H 1 1.329 0.030 . 1 . . . . 46 MET HE . 11222 1 507 . 1 1 46 46 MET HE2 H 1 1.329 0.030 . 1 . . . . 46 MET HE . 11222 1 508 . 1 1 46 46 MET HE3 H 1 1.329 0.030 . 1 . . . . 46 MET HE . 11222 1 509 . 1 1 46 46 MET HG2 H 1 2.106 0.030 . 1 . . . . 46 MET HG2 . 11222 1 510 . 1 1 46 46 MET HG3 H 1 2.106 0.030 . 1 . . . . 46 MET HG3 . 11222 1 511 . 1 1 46 46 MET C C 13 172.667 0.300 . 1 . . . . 46 MET C . 11222 1 512 . 1 1 46 46 MET CA C 13 51.571 0.300 . 1 . . . . 46 MET CA . 11222 1 513 . 1 1 46 46 MET CB C 13 32.179 0.300 . 1 . . . . 46 MET CB . 11222 1 514 . 1 1 46 46 MET CE C 13 13.449 0.300 . 1 . . . . 46 MET CE . 11222 1 515 . 1 1 46 46 MET CG C 13 28.602 0.300 . 1 . . . . 46 MET CG . 11222 1 516 . 1 1 46 46 MET N N 15 117.554 0.300 . 1 . . . . 46 MET N . 11222 1 517 . 1 1 47 47 GLU H H 1 8.548 0.030 . 1 . . . . 47 GLU H . 11222 1 518 . 1 1 47 47 GLU HA H 1 4.027 0.030 . 1 . . . . 47 GLU HA . 11222 1 519 . 1 1 47 47 GLU HB2 H 1 1.878 0.030 . 1 . . . . 47 GLU HB2 . 11222 1 520 . 1 1 47 47 GLU HB3 H 1 1.878 0.030 . 1 . . . . 47 GLU HB3 . 11222 1 521 . 1 1 47 47 GLU HG2 H 1 2.214 0.030 . 1 . . . . 47 GLU HG2 . 11222 1 522 . 1 1 47 47 GLU HG3 H 1 2.214 0.030 . 1 . . . . 47 GLU HG3 . 11222 1 523 . 1 1 47 47 GLU C C 13 174.045 0.300 . 1 . . . . 47 GLU C . 11222 1 524 . 1 1 47 47 GLU CA C 13 55.675 0.300 . 1 . . . . 47 GLU CA . 11222 1 525 . 1 1 47 47 GLU CB C 13 27.131 0.300 . 1 . . . . 47 GLU CB . 11222 1 526 . 1 1 47 47 GLU CG C 13 33.597 0.300 . 1 . . . . 47 GLU CG . 11222 1 527 . 1 1 47 47 GLU N N 15 123.563 0.300 . 1 . . . . 47 GLU N . 11222 1 528 . 1 1 48 48 ASP H H 1 8.787 0.030 . 1 . . . . 48 ASP H . 11222 1 529 . 1 1 48 48 ASP HA H 1 4.277 0.030 . 1 . . . . 48 ASP HA . 11222 1 530 . 1 1 48 48 ASP HB2 H 1 2.650 0.030 . 2 . . . . 48 ASP HB2 . 11222 1 531 . 1 1 48 48 ASP HB3 H 1 3.085 0.030 . 2 . . . . 48 ASP HB3 . 11222 1 532 . 1 1 48 48 ASP C C 13 172.809 0.300 . 1 . . . . 48 ASP C . 11222 1 533 . 1 1 48 48 ASP CA C 13 54.105 0.300 . 1 . . . . 48 ASP CA . 11222 1 534 . 1 1 48 48 ASP CB C 13 36.412 0.300 . 1 . . . . 48 ASP CB . 11222 1 535 . 1 1 48 48 ASP N N 15 115.468 0.300 . 1 . . . . 48 ASP N . 11222 1 536 . 1 1 49 49 TRP H H 1 7.996 0.030 . 1 . . . . 49 TRP H . 11222 1 537 . 1 1 49 49 TRP HA H 1 5.148 0.030 . 1 . . . . 49 TRP HA . 11222 1 538 . 1 1 49 49 TRP HB2 H 1 3.016 0.030 . 2 . . . . 49 TRP HB2 . 11222 1 539 . 1 1 49 49 TRP HB3 H 1 2.813 0.030 . 2 . . . . 49 TRP HB3 . 11222 1 540 . 1 1 49 49 TRP HD1 H 1 7.312 0.030 . 1 . . . . 49 TRP HD1 . 11222 1 541 . 1 1 49 49 TRP HE1 H 1 10.075 0.030 . 1 . . . . 49 TRP HE1 . 11222 1 542 . 1 1 49 49 TRP HE3 H 1 7.104 0.030 . 1 . . . . 49 TRP HE3 . 11222 1 543 . 1 1 49 49 TRP HH2 H 1 7.087 0.030 . 1 . . . . 49 TRP HH2 . 11222 1 544 . 1 1 49 49 TRP HZ2 H 1 7.232 0.030 . 1 . . . . 49 TRP HZ2 . 11222 1 545 . 1 1 49 49 TRP HZ3 H 1 6.652 0.030 . 1 . . . . 49 TRP HZ3 . 11222 1 546 . 1 1 49 49 TRP C C 13 172.449 0.300 . 1 . . . . 49 TRP C . 11222 1 547 . 1 1 49 49 TRP CA C 13 54.336 0.300 . 1 . . . . 49 TRP CA . 11222 1 548 . 1 1 49 49 TRP CB C 13 29.625 0.300 . 1 . . . . 49 TRP CB . 11222 1 549 . 1 1 49 49 TRP CD1 C 13 125.331 0.300 . 1 . . . . 49 TRP CD1 . 11222 1 550 . 1 1 49 49 TRP CE3 C 13 117.180 0.300 . 1 . . . . 49 TRP CE3 . 11222 1 551 . 1 1 49 49 TRP CH2 C 13 122.361 0.300 . 1 . . . . 49 TRP CH2 . 11222 1 552 . 1 1 49 49 TRP CZ2 C 13 111.539 0.300 . 1 . . . . 49 TRP CZ2 . 11222 1 553 . 1 1 49 49 TRP CZ3 C 13 117.775 0.300 . 1 . . . . 49 TRP CZ3 . 11222 1 554 . 1 1 49 49 TRP N N 15 121.307 0.300 . 1 . . . . 49 TRP N . 11222 1 555 . 1 1 49 49 TRP NE1 N 15 130.109 0.300 . 1 . . . . 49 TRP NE1 . 11222 1 556 . 1 1 50 50 VAL H H 1 9.015 0.030 . 1 . . . . 50 VAL H . 11222 1 557 . 1 1 50 50 VAL HA H 1 5.048 0.030 . 1 . . . . 50 VAL HA . 11222 1 558 . 1 1 50 50 VAL HB H 1 2.302 0.030 . 1 . . . . 50 VAL HB . 11222 1 559 . 1 1 50 50 VAL HG11 H 1 1.075 0.030 . 1 . . . . 50 VAL HG1 . 11222 1 560 . 1 1 50 50 VAL HG12 H 1 1.075 0.030 . 1 . . . . 50 VAL HG1 . 11222 1 561 . 1 1 50 50 VAL HG13 H 1 1.075 0.030 . 1 . . . . 50 VAL HG1 . 11222 1 562 . 1 1 50 50 VAL HG21 H 1 0.731 0.030 . 1 . . . . 50 VAL HG2 . 11222 1 563 . 1 1 50 50 VAL HG22 H 1 0.731 0.030 . 1 . . . . 50 VAL HG2 . 11222 1 564 . 1 1 50 50 VAL HG23 H 1 0.731 0.030 . 1 . . . . 50 VAL HG2 . 11222 1 565 . 1 1 50 50 VAL C C 13 171.203 0.300 . 1 . . . . 50 VAL C . 11222 1 566 . 1 1 50 50 VAL CA C 13 56.745 0.300 . 1 . . . . 50 VAL CA . 11222 1 567 . 1 1 50 50 VAL CB C 13 32.737 0.300 . 1 . . . . 50 VAL CB . 11222 1 568 . 1 1 50 50 VAL CG1 C 13 20.462 0.300 . 2 . . . . 50 VAL CG1 . 11222 1 569 . 1 1 50 50 VAL CG2 C 13 17.150 0.300 . 2 . . . . 50 VAL CG2 . 11222 1 570 . 1 1 50 50 VAL N N 15 112.263 0.300 . 1 . . . . 50 VAL N . 11222 1 571 . 1 1 51 51 LYS H H 1 8.422 0.030 . 1 . . . . 51 LYS H . 11222 1 572 . 1 1 51 51 LYS HA H 1 4.391 0.030 . 1 . . . . 51 LYS HA . 11222 1 573 . 1 1 51 51 LYS HB2 H 1 1.446 0.030 . 2 . . . . 51 LYS HB2 . 11222 1 574 . 1 1 51 51 LYS HB3 H 1 1.259 0.030 . 2 . . . . 51 LYS HB3 . 11222 1 575 . 1 1 51 51 LYS HD2 H 1 1.160 0.030 . 2 . . . . 51 LYS HD2 . 11222 1 576 . 1 1 51 51 LYS HD3 H 1 1.263 0.030 . 2 . . . . 51 LYS HD3 . 11222 1 577 . 1 1 51 51 LYS HE2 H 1 2.344 0.030 . 2 . . . . 51 LYS HE2 . 11222 1 578 . 1 1 51 51 LYS HE3 H 1 2.488 0.030 . 2 . . . . 51 LYS HE3 . 11222 1 579 . 1 1 51 51 LYS HG2 H 1 0.855 0.030 . 2 . . . . 51 LYS HG2 . 11222 1 580 . 1 1 51 51 LYS HG3 H 1 0.462 0.030 . 2 . . . . 51 LYS HG3 . 11222 1 581 . 1 1 51 51 LYS C C 13 171.540 0.300 . 1 . . . . 51 LYS C . 11222 1 582 . 1 1 51 51 LYS CA C 13 53.529 0.300 . 1 . . . . 51 LYS CA . 11222 1 583 . 1 1 51 51 LYS CB C 13 31.834 0.300 . 1 . . . . 51 LYS CB . 11222 1 584 . 1 1 51 51 LYS CD C 13 26.399 0.300 . 1 . . . . 51 LYS CD . 11222 1 585 . 1 1 51 51 LYS CE C 13 38.976 0.300 . 1 . . . . 51 LYS CE . 11222 1 586 . 1 1 51 51 LYS CG C 13 22.869 0.300 . 1 . . . . 51 LYS CG . 11222 1 587 . 1 1 51 51 LYS N N 15 122.553 0.300 . 1 . . . . 51 LYS N . 11222 1 588 . 1 1 52 52 ALA H H 1 9.123 0.030 . 1 . . . . 52 ALA H . 11222 1 589 . 1 1 52 52 ALA HA H 1 5.334 0.030 . 1 . . . . 52 ALA HA . 11222 1 590 . 1 1 52 52 ALA HB1 H 1 1.139 0.030 . 1 . . . . 52 ALA HB . 11222 1 591 . 1 1 52 52 ALA HB2 H 1 1.139 0.030 . 1 . . . . 52 ALA HB . 11222 1 592 . 1 1 52 52 ALA HB3 H 1 1.139 0.030 . 1 . . . . 52 ALA HB . 11222 1 593 . 1 1 52 52 ALA C C 13 170.671 0.300 . 1 . . . . 52 ALA C . 11222 1 594 . 1 1 52 52 ALA CA C 13 47.376 0.300 . 1 . . . . 52 ALA CA . 11222 1 595 . 1 1 52 52 ALA CB C 13 22.740 0.300 . 1 . . . . 52 ALA CB . 11222 1 596 . 1 1 52 52 ALA N N 15 129.751 0.300 . 1 . . . . 52 ALA N . 11222 1 597 . 1 1 53 53 ARG H H 1 9.080 0.030 . 1 . . . . 53 ARG H . 11222 1 598 . 1 1 53 53 ARG HA H 1 5.473 0.030 . 1 . . . . 53 ARG HA . 11222 1 599 . 1 1 53 53 ARG HB2 H 1 1.724 0.030 . 2 . . . . 53 ARG HB2 . 11222 1 600 . 1 1 53 53 ARG HB3 H 1 1.337 0.030 . 2 . . . . 53 ARG HB3 . 11222 1 601 . 1 1 53 53 ARG HD2 H 1 3.111 0.030 . 2 . . . . 53 ARG HD2 . 11222 1 602 . 1 1 53 53 ARG HD3 H 1 3.008 0.030 . 2 . . . . 53 ARG HD3 . 11222 1 603 . 1 1 53 53 ARG HE H 1 6.928 0.030 . 1 . . . . 53 ARG HE . 11222 1 604 . 1 1 53 53 ARG HG2 H 1 1.248 0.030 . 2 . . . . 53 ARG HG2 . 11222 1 605 . 1 1 53 53 ARG HG3 H 1 1.782 0.030 . 2 . . . . 53 ARG HG3 . 11222 1 606 . 1 1 53 53 ARG C C 13 174.014 0.300 . 1 . . . . 53 ARG C . 11222 1 607 . 1 1 53 53 ARG CA C 13 51.087 0.300 . 1 . . . . 53 ARG CA . 11222 1 608 . 1 1 53 53 ARG CB C 13 32.235 0.300 . 1 . . . . 53 ARG CB . 11222 1 609 . 1 1 53 53 ARG CD C 13 41.102 0.300 . 1 . . . . 53 ARG CD . 11222 1 610 . 1 1 53 53 ARG CG C 13 24.225 0.300 . 1 . . . . 53 ARG CG . 11222 1 611 . 1 1 53 53 ARG N N 15 118.549 0.300 . 1 . . . . 53 ARG N . 11222 1 612 . 1 1 53 53 ARG NE N 15 83.637 0.300 . 1 . . . . 53 ARG NE . 11222 1 613 . 1 1 54 54 ASN H H 1 8.561 0.030 . 1 . . . . 54 ASN H . 11222 1 614 . 1 1 54 54 ASN HA H 1 4.929 0.030 . 1 . . . . 54 ASN HA . 11222 1 615 . 1 1 54 54 ASN HB2 H 1 3.601 0.030 . 2 . . . . 54 ASN HB2 . 11222 1 616 . 1 1 54 54 ASN HB3 H 1 2.721 0.030 . 2 . . . . 54 ASN HB3 . 11222 1 617 . 1 1 54 54 ASN HD21 H 1 7.085 0.030 . 2 . . . . 54 ASN HD21 . 11222 1 618 . 1 1 54 54 ASN HD22 H 1 9.030 0.030 . 2 . . . . 54 ASN HD22 . 11222 1 619 . 1 1 54 54 ASN C C 13 175.728 0.300 . 1 . . . . 54 ASN C . 11222 1 620 . 1 1 54 54 ASN CA C 13 48.229 0.300 . 1 . . . . 54 ASN CA . 11222 1 621 . 1 1 54 54 ASN CB C 13 37.383 0.300 . 1 . . . . 54 ASN CB . 11222 1 622 . 1 1 54 54 ASN N N 15 125.053 0.300 . 1 . . . . 54 ASN N . 11222 1 623 . 1 1 54 54 ASN ND2 N 15 112.914 0.300 . 1 . . . . 54 ASN ND2 . 11222 1 624 . 1 1 55 55 LYS H H 1 9.044 0.030 . 1 . . . . 55 LYS H . 11222 1 625 . 1 1 55 55 LYS HA H 1 4.069 0.030 . 1 . . . . 55 LYS HA . 11222 1 626 . 1 1 55 55 LYS HB2 H 1 1.956 0.030 . 2 . . . . 55 LYS HB2 . 11222 1 627 . 1 1 55 55 LYS HB3 H 1 1.874 0.030 . 2 . . . . 55 LYS HB3 . 11222 1 628 . 1 1 55 55 LYS HD2 H 1 1.669 0.030 . 1 . . . . 55 LYS HD2 . 11222 1 629 . 1 1 55 55 LYS HD3 H 1 1.669 0.030 . 1 . . . . 55 LYS HD3 . 11222 1 630 . 1 1 55 55 LYS HE2 H 1 2.940 0.030 . 1 . . . . 55 LYS HE2 . 11222 1 631 . 1 1 55 55 LYS HE3 H 1 2.940 0.030 . 1 . . . . 55 LYS HE3 . 11222 1 632 . 1 1 55 55 LYS HG2 H 1 1.537 0.030 . 2 . . . . 55 LYS HG2 . 11222 1 633 . 1 1 55 55 LYS HG3 H 1 1.390 0.030 . 2 . . . . 55 LYS HG3 . 11222 1 634 . 1 1 55 55 LYS C C 13 175.502 0.300 . 1 . . . . 55 LYS C . 11222 1 635 . 1 1 55 55 LYS CA C 13 56.261 0.300 . 1 . . . . 55 LYS CA . 11222 1 636 . 1 1 55 55 LYS CB C 13 29.589 0.300 . 1 . . . . 55 LYS CB . 11222 1 637 . 1 1 55 55 LYS CD C 13 26.672 0.300 . 1 . . . . 55 LYS CD . 11222 1 638 . 1 1 55 55 LYS CE C 13 39.485 0.300 . 1 . . . . 55 LYS CE . 11222 1 639 . 1 1 55 55 LYS CG C 13 22.016 0.300 . 1 . . . . 55 LYS CG . 11222 1 640 . 1 1 55 55 LYS N N 15 117.636 0.300 . 1 . . . . 55 LYS N . 11222 1 641 . 1 1 56 56 VAL H H 1 7.223 0.030 . 1 . . . . 56 VAL H . 11222 1 642 . 1 1 56 56 VAL HA H 1 4.371 0.030 . 1 . . . . 56 VAL HA . 11222 1 643 . 1 1 56 56 VAL HB H 1 2.375 0.030 . 1 . . . . 56 VAL HB . 11222 1 644 . 1 1 56 56 VAL HG11 H 1 0.866 0.030 . 1 . . . . 56 VAL HG1 . 11222 1 645 . 1 1 56 56 VAL HG12 H 1 0.866 0.030 . 1 . . . . 56 VAL HG1 . 11222 1 646 . 1 1 56 56 VAL HG13 H 1 0.866 0.030 . 1 . . . . 56 VAL HG1 . 11222 1 647 . 1 1 56 56 VAL HG21 H 1 0.833 0.030 . 1 . . . . 56 VAL HG2 . 11222 1 648 . 1 1 56 56 VAL HG22 H 1 0.833 0.030 . 1 . . . . 56 VAL HG2 . 11222 1 649 . 1 1 56 56 VAL HG23 H 1 0.833 0.030 . 1 . . . . 56 VAL HG2 . 11222 1 650 . 1 1 56 56 VAL C C 13 173.879 0.300 . 1 . . . . 56 VAL C . 11222 1 651 . 1 1 56 56 VAL CA C 13 58.532 0.300 . 1 . . . . 56 VAL CA . 11222 1 652 . 1 1 56 56 VAL CB C 13 28.590 0.300 . 1 . . . . 56 VAL CB . 11222 1 653 . 1 1 56 56 VAL CG1 C 13 18.995 0.300 . 2 . . . . 56 VAL CG1 . 11222 1 654 . 1 1 56 56 VAL CG2 C 13 17.376 0.300 . 2 . . . . 56 VAL CG2 . 11222 1 655 . 1 1 56 56 VAL N N 15 111.693 0.300 . 1 . . . . 56 VAL N . 11222 1 656 . 1 1 57 57 GLY H H 1 8.019 0.030 . 1 . . . . 57 GLY H . 11222 1 657 . 1 1 57 57 GLY HA2 H 1 4.194 0.030 . 2 . . . . 57 GLY HA2 . 11222 1 658 . 1 1 57 57 GLY HA3 H 1 3.380 0.030 . 2 . . . . 57 GLY HA3 . 11222 1 659 . 1 1 57 57 GLY C C 13 172.239 0.300 . 1 . . . . 57 GLY C . 11222 1 660 . 1 1 57 57 GLY CA C 13 42.857 0.300 . 1 . . . . 57 GLY CA . 11222 1 661 . 1 1 57 57 GLY N N 15 109.073 0.300 . 1 . . . . 57 GLY N . 11222 1 662 . 1 1 58 58 GLN H H 1 8.185 0.030 . 1 . . . . 58 GLN H . 11222 1 663 . 1 1 58 58 GLN HA H 1 4.163 0.030 . 1 . . . . 58 GLN HA . 11222 1 664 . 1 1 58 58 GLN HB2 H 1 1.912 0.030 . 2 . . . . 58 GLN HB2 . 11222 1 665 . 1 1 58 58 GLN HB3 H 1 1.815 0.030 . 2 . . . . 58 GLN HB3 . 11222 1 666 . 1 1 58 58 GLN HE21 H 1 7.514 0.030 . 2 . . . . 58 GLN HE21 . 11222 1 667 . 1 1 58 58 GLN HE22 H 1 6.728 0.030 . 2 . . . . 58 GLN HE22 . 11222 1 668 . 1 1 58 58 GLN HG2 H 1 2.243 0.030 . 1 . . . . 58 GLN HG2 . 11222 1 669 . 1 1 58 58 GLN HG3 H 1 2.243 0.030 . 1 . . . . 58 GLN HG3 . 11222 1 670 . 1 1 58 58 GLN C C 13 171.868 0.300 . 1 . . . . 58 GLN C . 11222 1 671 . 1 1 58 58 GLN CA C 13 53.219 0.300 . 1 . . . . 58 GLN CA . 11222 1 672 . 1 1 58 58 GLN CB C 13 26.500 0.300 . 1 . . . . 58 GLN CB . 11222 1 673 . 1 1 58 58 GLN CG C 13 31.479 0.300 . 1 . . . . 58 GLN CG . 11222 1 674 . 1 1 58 58 GLN N N 15 122.464 0.300 . 1 . . . . 58 GLN N . 11222 1 675 . 1 1 58 58 GLN NE2 N 15 112.152 0.300 . 1 . . . . 58 GLN NE2 . 11222 1 676 . 1 1 59 59 VAL H H 1 8.051 0.030 . 1 . . . . 59 VAL H . 11222 1 677 . 1 1 59 59 VAL HA H 1 5.362 0.030 . 1 . . . . 59 VAL HA . 11222 1 678 . 1 1 59 59 VAL HB H 1 1.665 0.030 . 1 . . . . 59 VAL HB . 11222 1 679 . 1 1 59 59 VAL HG11 H 1 0.751 0.030 . 1 . . . . 59 VAL HG1 . 11222 1 680 . 1 1 59 59 VAL HG12 H 1 0.751 0.030 . 1 . . . . 59 VAL HG1 . 11222 1 681 . 1 1 59 59 VAL HG13 H 1 0.751 0.030 . 1 . . . . 59 VAL HG1 . 11222 1 682 . 1 1 59 59 VAL HG21 H 1 0.640 0.030 . 1 . . . . 59 VAL HG2 . 11222 1 683 . 1 1 59 59 VAL HG22 H 1 0.640 0.030 . 1 . . . . 59 VAL HG2 . 11222 1 684 . 1 1 59 59 VAL HG23 H 1 0.640 0.030 . 1 . . . . 59 VAL HG2 . 11222 1 685 . 1 1 59 59 VAL C C 13 174.183 0.300 . 1 . . . . 59 VAL C . 11222 1 686 . 1 1 59 59 VAL CA C 13 56.727 0.300 . 1 . . . . 59 VAL CA . 11222 1 687 . 1 1 59 59 VAL CB C 13 32.220 0.300 . 1 . . . . 59 VAL CB . 11222 1 688 . 1 1 59 59 VAL CG1 C 13 18.405 0.300 . 2 . . . . 59 VAL CG1 . 11222 1 689 . 1 1 59 59 VAL CG2 C 13 18.697 0.300 . 2 . . . . 59 VAL CG2 . 11222 1 690 . 1 1 59 59 VAL N N 15 120.380 0.300 . 1 . . . . 59 VAL N . 11222 1 691 . 1 1 60 60 GLY H H 1 8.713 0.030 . 1 . . . . 60 GLY H . 11222 1 692 . 1 1 60 60 GLY HA2 H 1 3.912 0.030 . 2 . . . . 60 GLY HA2 . 11222 1 693 . 1 1 60 60 GLY HA3 H 1 3.593 0.030 . 2 . . . . 60 GLY HA3 . 11222 1 694 . 1 1 60 60 GLY C C 13 168.369 0.300 . 1 . . . . 60 GLY C . 11222 1 695 . 1 1 60 60 GLY CA C 13 42.541 0.300 . 1 . . . . 60 GLY CA . 11222 1 696 . 1 1 60 60 GLY N N 15 112.051 0.300 . 1 . . . . 60 GLY N . 11222 1 697 . 1 1 61 61 TYR H H 1 9.184 0.030 . 1 . . . . 61 TYR H . 11222 1 698 . 1 1 61 61 TYR HA H 1 5.540 0.030 . 1 . . . . 61 TYR HA . 11222 1 699 . 1 1 61 61 TYR HB2 H 1 3.213 0.030 . 2 . . . . 61 TYR HB2 . 11222 1 700 . 1 1 61 61 TYR HB3 H 1 2.556 0.030 . 2 . . . . 61 TYR HB3 . 11222 1 701 . 1 1 61 61 TYR HD1 H 1 6.861 0.030 . 1 . . . . 61 TYR HD1 . 11222 1 702 . 1 1 61 61 TYR HD2 H 1 6.861 0.030 . 1 . . . . 61 TYR HD2 . 11222 1 703 . 1 1 61 61 TYR HE1 H 1 6.757 0.030 . 1 . . . . 61 TYR HE1 . 11222 1 704 . 1 1 61 61 TYR HE2 H 1 6.757 0.030 . 1 . . . . 61 TYR HE2 . 11222 1 705 . 1 1 61 61 TYR C C 13 174.236 0.300 . 1 . . . . 61 TYR C . 11222 1 706 . 1 1 61 61 TYR CA C 13 55.978 0.300 . 1 . . . . 61 TYR CA . 11222 1 707 . 1 1 61 61 TYR CB C 13 37.865 0.300 . 1 . . . . 61 TYR CB . 11222 1 708 . 1 1 61 61 TYR CD1 C 13 130.200 0.300 . 1 . . . . 61 TYR CD1 . 11222 1 709 . 1 1 61 61 TYR CD2 C 13 130.200 0.300 . 1 . . . . 61 TYR CD2 . 11222 1 710 . 1 1 61 61 TYR CE1 C 13 115.633 0.300 . 1 . . . . 61 TYR CE1 . 11222 1 711 . 1 1 61 61 TYR CE2 C 13 115.633 0.300 . 1 . . . . 61 TYR CE2 . 11222 1 712 . 1 1 61 61 TYR N N 15 119.449 0.300 . 1 . . . . 61 TYR N . 11222 1 713 . 1 1 62 62 VAL H H 1 9.366 0.030 . 1 . . . . 62 VAL H . 11222 1 714 . 1 1 62 62 VAL HA H 1 4.983 0.030 . 1 . . . . 62 VAL HA . 11222 1 715 . 1 1 62 62 VAL HB H 1 1.778 0.030 . 1 . . . . 62 VAL HB . 11222 1 716 . 1 1 62 62 VAL HG11 H 1 0.998 0.030 . 1 . . . . 62 VAL HG1 . 11222 1 717 . 1 1 62 62 VAL HG12 H 1 0.998 0.030 . 1 . . . . 62 VAL HG1 . 11222 1 718 . 1 1 62 62 VAL HG13 H 1 0.998 0.030 . 1 . . . . 62 VAL HG1 . 11222 1 719 . 1 1 62 62 VAL HG21 H 1 0.619 0.030 . 1 . . . . 62 VAL HG2 . 11222 1 720 . 1 1 62 62 VAL HG22 H 1 0.619 0.030 . 1 . . . . 62 VAL HG2 . 11222 1 721 . 1 1 62 62 VAL HG23 H 1 0.619 0.030 . 1 . . . . 62 VAL HG2 . 11222 1 722 . 1 1 62 62 VAL C C 13 170.094 0.300 . 1 . . . . 62 VAL C . 11222 1 723 . 1 1 62 62 VAL CA C 13 55.212 0.300 . 1 . . . . 62 VAL CA . 11222 1 724 . 1 1 62 62 VAL CB C 13 31.991 0.300 . 1 . . . . 62 VAL CB . 11222 1 725 . 1 1 62 62 VAL CG1 C 13 21.791 0.300 . 2 . . . . 62 VAL CG1 . 11222 1 726 . 1 1 62 62 VAL CG2 C 13 18.209 0.300 . 2 . . . . 62 VAL CG2 . 11222 1 727 . 1 1 62 62 VAL N N 15 113.750 0.300 . 1 . . . . 62 VAL N . 11222 1 728 . 1 1 63 63 PRO HA H 1 3.331 0.030 . 1 . . . . 63 PRO HA . 11222 1 729 . 1 1 63 63 PRO HB2 H 1 0.685 0.030 . 1 . . . . 63 PRO HB2 . 11222 1 730 . 1 1 63 63 PRO HB3 H 1 0.685 0.030 . 1 . . . . 63 PRO HB3 . 11222 1 731 . 1 1 63 63 PRO HD2 H 1 2.824 0.030 . 2 . . . . 63 PRO HD2 . 11222 1 732 . 1 1 63 63 PRO HD3 H 1 2.515 0.030 . 2 . . . . 63 PRO HD3 . 11222 1 733 . 1 1 63 63 PRO HG2 H 1 0.409 0.030 . 2 . . . . 63 PRO HG2 . 11222 1 734 . 1 1 63 63 PRO HG3 H 1 -0.265 0.030 . 2 . . . . 63 PRO HG3 . 11222 1 735 . 1 1 63 63 PRO C C 13 175.204 0.300 . 1 . . . . 63 PRO C . 11222 1 736 . 1 1 63 63 PRO CA C 13 58.612 0.300 . 1 . . . . 63 PRO CA . 11222 1 737 . 1 1 63 63 PRO CB C 13 27.782 0.300 . 1 . . . . 63 PRO CB . 11222 1 738 . 1 1 63 63 PRO CD C 13 47.809 0.300 . 1 . . . . 63 PRO CD . 11222 1 739 . 1 1 63 63 PRO CG C 13 23.706 0.300 . 1 . . . . 63 PRO CG . 11222 1 740 . 1 1 64 64 GLU H H 1 8.110 0.030 . 1 . . . . 64 GLU H . 11222 1 741 . 1 1 64 64 GLU HA H 1 3.610 0.030 . 1 . . . . 64 GLU HA . 11222 1 742 . 1 1 64 64 GLU HB2 H 1 1.807 0.030 . 1 . . . . 64 GLU HB2 . 11222 1 743 . 1 1 64 64 GLU HB3 H 1 1.807 0.030 . 1 . . . . 64 GLU HB3 . 11222 1 744 . 1 1 64 64 GLU HG2 H 1 2.126 0.030 . 2 . . . . 64 GLU HG2 . 11222 1 745 . 1 1 64 64 GLU HG3 H 1 2.066 0.030 . 2 . . . . 64 GLU HG3 . 11222 1 746 . 1 1 64 64 GLU C C 13 175.706 0.300 . 1 . . . . 64 GLU C . 11222 1 747 . 1 1 64 64 GLU CA C 13 57.247 0.300 . 1 . . . . 64 GLU CA . 11222 1 748 . 1 1 64 64 GLU CB C 13 27.725 0.300 . 1 . . . . 64 GLU CB . 11222 1 749 . 1 1 64 64 GLU CG C 13 34.155 0.300 . 1 . . . . 64 GLU CG . 11222 1 750 . 1 1 64 64 GLU N N 15 126.465 0.300 . 1 . . . . 64 GLU N . 11222 1 751 . 1 1 65 65 LYS H H 1 8.269 0.030 . 1 . . . . 65 LYS H . 11222 1 752 . 1 1 65 65 LYS HA H 1 4.162 0.030 . 1 . . . . 65 LYS HA . 11222 1 753 . 1 1 65 65 LYS HB2 H 1 1.620 0.030 . 1 . . . . 65 LYS HB2 . 11222 1 754 . 1 1 65 65 LYS HB3 H 1 1.620 0.030 . 1 . . . . 65 LYS HB3 . 11222 1 755 . 1 1 65 65 LYS HD2 H 1 1.394 0.030 . 1 . . . . 65 LYS HD2 . 11222 1 756 . 1 1 65 65 LYS HD3 H 1 1.394 0.030 . 1 . . . . 65 LYS HD3 . 11222 1 757 . 1 1 65 65 LYS HE2 H 1 2.634 0.030 . 1 . . . . 65 LYS HE2 . 11222 1 758 . 1 1 65 65 LYS HE3 H 1 2.634 0.030 . 1 . . . . 65 LYS HE3 . 11222 1 759 . 1 1 65 65 LYS HG2 H 1 0.997 0.030 . 2 . . . . 65 LYS HG2 . 11222 1 760 . 1 1 65 65 LYS HG3 H 1 0.851 0.030 . 2 . . . . 65 LYS HG3 . 11222 1 761 . 1 1 65 65 LYS C C 13 174.127 0.300 . 1 . . . . 65 LYS C . 11222 1 762 . 1 1 65 65 LYS CA C 13 54.805 0.300 . 1 . . . . 65 LYS CA . 11222 1 763 . 1 1 65 65 LYS CB C 13 28.691 0.300 . 1 . . . . 65 LYS CB . 11222 1 764 . 1 1 65 65 LYS CD C 13 26.514 0.300 . 1 . . . . 65 LYS CD . 11222 1 765 . 1 1 65 65 LYS CE C 13 39.283 0.300 . 1 . . . . 65 LYS CE . 11222 1 766 . 1 1 65 65 LYS CG C 13 21.787 0.300 . 1 . . . . 65 LYS CG . 11222 1 767 . 1 1 65 65 LYS N N 15 113.827 0.300 . 1 . . . . 65 LYS N . 11222 1 768 . 1 1 66 66 TYR H H 1 7.291 0.030 . 1 . . . . 66 TYR H . 11222 1 769 . 1 1 66 66 TYR HA H 1 4.726 0.030 . 1 . . . . 66 TYR HA . 11222 1 770 . 1 1 66 66 TYR HB2 H 1 3.811 0.030 . 2 . . . . 66 TYR HB2 . 11222 1 771 . 1 1 66 66 TYR HB3 H 1 2.717 0.030 . 2 . . . . 66 TYR HB3 . 11222 1 772 . 1 1 66 66 TYR HD1 H 1 6.714 0.030 . 1 . . . . 66 TYR HD1 . 11222 1 773 . 1 1 66 66 TYR HD2 H 1 6.714 0.030 . 1 . . . . 66 TYR HD2 . 11222 1 774 . 1 1 66 66 TYR HE1 H 1 6.556 0.030 . 1 . . . . 66 TYR HE1 . 11222 1 775 . 1 1 66 66 TYR HE2 H 1 6.556 0.030 . 1 . . . . 66 TYR HE2 . 11222 1 776 . 1 1 66 66 TYR C C 13 171.313 0.300 . 1 . . . . 66 TYR C . 11222 1 777 . 1 1 66 66 TYR CA C 13 53.302 0.300 . 1 . . . . 66 TYR CA . 11222 1 778 . 1 1 66 66 TYR CB C 13 33.232 0.300 . 1 . . . . 66 TYR CB . 11222 1 779 . 1 1 66 66 TYR CD1 C 13 128.989 0.300 . 1 . . . . 66 TYR CD1 . 11222 1 780 . 1 1 66 66 TYR CD2 C 13 128.989 0.300 . 1 . . . . 66 TYR CD2 . 11222 1 781 . 1 1 66 66 TYR CE1 C 13 115.394 0.300 . 1 . . . . 66 TYR CE1 . 11222 1 782 . 1 1 66 66 TYR CE2 C 13 115.394 0.300 . 1 . . . . 66 TYR CE2 . 11222 1 783 . 1 1 66 66 TYR N N 15 119.567 0.300 . 1 . . . . 66 TYR N . 11222 1 784 . 1 1 67 67 LEU H H 1 7.604 0.030 . 1 . . . . 67 LEU H . 11222 1 785 . 1 1 67 67 LEU HA H 1 4.836 0.030 . 1 . . . . 67 LEU HA . 11222 1 786 . 1 1 67 67 LEU HB2 H 1 0.627 0.030 . 2 . . . . 67 LEU HB2 . 11222 1 787 . 1 1 67 67 LEU HB3 H 1 1.736 0.030 . 2 . . . . 67 LEU HB3 . 11222 1 788 . 1 1 67 67 LEU HD11 H 1 0.471 0.030 . 1 . . . . 67 LEU HD1 . 11222 1 789 . 1 1 67 67 LEU HD12 H 1 0.471 0.030 . 1 . . . . 67 LEU HD1 . 11222 1 790 . 1 1 67 67 LEU HD13 H 1 0.471 0.030 . 1 . . . . 67 LEU HD1 . 11222 1 791 . 1 1 67 67 LEU HD21 H 1 0.432 0.030 . 1 . . . . 67 LEU HD2 . 11222 1 792 . 1 1 67 67 LEU HD22 H 1 0.432 0.030 . 1 . . . . 67 LEU HD2 . 11222 1 793 . 1 1 67 67 LEU HD23 H 1 0.432 0.030 . 1 . . . . 67 LEU HD2 . 11222 1 794 . 1 1 67 67 LEU HG H 1 1.537 0.030 . 1 . . . . 67 LEU HG . 11222 1 795 . 1 1 67 67 LEU C C 13 172.926 0.300 . 1 . . . . 67 LEU C . 11222 1 796 . 1 1 67 67 LEU CA C 13 50.662 0.300 . 1 . . . . 67 LEU CA . 11222 1 797 . 1 1 67 67 LEU CB C 13 42.179 0.300 . 1 . . . . 67 LEU CB . 11222 1 798 . 1 1 67 67 LEU CD1 C 13 23.019 0.300 . 2 . . . . 67 LEU CD1 . 11222 1 799 . 1 1 67 67 LEU CD2 C 13 21.655 0.300 . 2 . . . . 67 LEU CD2 . 11222 1 800 . 1 1 67 67 LEU CG C 13 24.287 0.300 . 1 . . . . 67 LEU CG . 11222 1 801 . 1 1 67 67 LEU N N 15 119.642 0.300 . 1 . . . . 67 LEU N . 11222 1 802 . 1 1 68 68 GLN H H 1 9.012 0.030 . 1 . . . . 68 GLN H . 11222 1 803 . 1 1 68 68 GLN HA H 1 4.672 0.030 . 1 . . . . 68 GLN HA . 11222 1 804 . 1 1 68 68 GLN HB2 H 1 1.882 0.030 . 2 . . . . 68 GLN HB2 . 11222 1 805 . 1 1 68 68 GLN HB3 H 1 1.715 0.030 . 2 . . . . 68 GLN HB3 . 11222 1 806 . 1 1 68 68 GLN HE21 H 1 7.580 0.030 . 2 . . . . 68 GLN HE21 . 11222 1 807 . 1 1 68 68 GLN HE22 H 1 6.749 0.030 . 2 . . . . 68 GLN HE22 . 11222 1 808 . 1 1 68 68 GLN HG2 H 1 2.186 0.030 . 2 . . . . 68 GLN HG2 . 11222 1 809 . 1 1 68 68 GLN HG3 H 1 2.029 0.030 . 2 . . . . 68 GLN HG3 . 11222 1 810 . 1 1 68 68 GLN C C 13 173.201 0.300 . 1 . . . . 68 GLN C . 11222 1 811 . 1 1 68 68 GLN CA C 13 51.717 0.300 . 1 . . . . 68 GLN CA . 11222 1 812 . 1 1 68 68 GLN CB C 13 28.103 0.300 . 1 . . . . 68 GLN CB . 11222 1 813 . 1 1 68 68 GLN CG C 13 31.555 0.300 . 1 . . . . 68 GLN CG . 11222 1 814 . 1 1 68 68 GLN N N 15 120.859 0.300 . 1 . . . . 68 GLN N . 11222 1 815 . 1 1 68 68 GLN NE2 N 15 112.506 0.300 . 1 . . . . 68 GLN NE2 . 11222 1 816 . 1 1 69 69 PHE H H 1 9.084 0.030 . 1 . . . . 69 PHE H . 11222 1 817 . 1 1 69 69 PHE HA H 1 4.831 0.030 . 1 . . . . 69 PHE HA . 11222 1 818 . 1 1 69 69 PHE HB2 H 1 3.022 0.030 . 2 . . . . 69 PHE HB2 . 11222 1 819 . 1 1 69 69 PHE HB3 H 1 2.864 0.030 . 2 . . . . 69 PHE HB3 . 11222 1 820 . 1 1 69 69 PHE HD1 H 1 7.196 0.030 . 1 . . . . 69 PHE HD1 . 11222 1 821 . 1 1 69 69 PHE HD2 H 1 7.196 0.030 . 1 . . . . 69 PHE HD2 . 11222 1 822 . 1 1 69 69 PHE HE1 H 1 7.187 0.030 . 1 . . . . 69 PHE HE1 . 11222 1 823 . 1 1 69 69 PHE HE2 H 1 7.187 0.030 . 1 . . . . 69 PHE HE2 . 11222 1 824 . 1 1 69 69 PHE HZ H 1 7.019 0.030 . 1 . . . . 69 PHE HZ . 11222 1 825 . 1 1 69 69 PHE C C 13 171.812 0.300 . 1 . . . . 69 PHE C . 11222 1 826 . 1 1 69 69 PHE CA C 13 53.842 0.300 . 1 . . . . 69 PHE CA . 11222 1 827 . 1 1 69 69 PHE CB C 13 35.942 0.300 . 1 . . . . 69 PHE CB . 11222 1 828 . 1 1 69 69 PHE CD1 C 13 129.255 0.300 . 1 . . . . 69 PHE CD1 . 11222 1 829 . 1 1 69 69 PHE CD2 C 13 129.255 0.300 . 1 . . . . 69 PHE CD2 . 11222 1 830 . 1 1 69 69 PHE CE1 C 13 128.534 0.300 . 1 . . . . 69 PHE CE1 . 11222 1 831 . 1 1 69 69 PHE CE2 C 13 128.534 0.300 . 1 . . . . 69 PHE CE2 . 11222 1 832 . 1 1 69 69 PHE CZ C 13 126.175 0.300 . 1 . . . . 69 PHE CZ . 11222 1 833 . 1 1 69 69 PHE N N 15 129.450 0.300 . 1 . . . . 69 PHE N . 11222 1 834 . 1 1 70 70 PRO HA H 1 4.567 0.030 . 1 . . . . 70 PRO HA . 11222 1 835 . 1 1 70 70 PRO HB2 H 1 2.340 0.030 . 2 . . . . 70 PRO HB2 . 11222 1 836 . 1 1 70 70 PRO HB3 H 1 1.981 0.030 . 2 . . . . 70 PRO HB3 . 11222 1 837 . 1 1 70 70 PRO HD2 H 1 3.754 0.030 . 2 . . . . 70 PRO HD2 . 11222 1 838 . 1 1 70 70 PRO HD3 H 1 4.017 0.030 . 2 . . . . 70 PRO HD3 . 11222 1 839 . 1 1 70 70 PRO HG2 H 1 2.218 0.030 . 2 . . . . 70 PRO HG2 . 11222 1 840 . 1 1 70 70 PRO HG3 H 1 2.114 0.030 . 2 . . . . 70 PRO HG3 . 11222 1 841 . 1 1 70 70 PRO C C 13 174.483 0.300 . 1 . . . . 70 PRO C . 11222 1 842 . 1 1 70 70 PRO CA C 13 60.430 0.300 . 1 . . . . 70 PRO CA . 11222 1 843 . 1 1 70 70 PRO CB C 13 29.549 0.300 . 1 . . . . 70 PRO CB . 11222 1 844 . 1 1 70 70 PRO CD C 13 48.449 0.300 . 1 . . . . 70 PRO CD . 11222 1 845 . 1 1 70 70 PRO CG C 13 25.190 0.300 . 1 . . . . 70 PRO CG . 11222 1 846 . 1 1 71 71 THR H H 1 8.291 0.030 . 1 . . . . 71 THR H . 11222 1 847 . 1 1 71 71 THR HA H 1 4.308 0.030 . 1 . . . . 71 THR HA . 11222 1 848 . 1 1 71 71 THR HB H 1 4.189 0.030 . 1 . . . . 71 THR HB . 11222 1 849 . 1 1 71 71 THR HG21 H 1 1.167 0.030 . 1 . . . . 71 THR HG2 . 11222 1 850 . 1 1 71 71 THR HG22 H 1 1.167 0.030 . 1 . . . . 71 THR HG2 . 11222 1 851 . 1 1 71 71 THR HG23 H 1 1.167 0.030 . 1 . . . . 71 THR HG2 . 11222 1 852 . 1 1 71 71 THR C C 13 172.250 0.300 . 1 . . . . 71 THR C . 11222 1 853 . 1 1 71 71 THR CA C 13 59.208 0.300 . 1 . . . . 71 THR CA . 11222 1 854 . 1 1 71 71 THR CB C 13 67.309 0.300 . 1 . . . . 71 THR CB . 11222 1 855 . 1 1 71 71 THR CG2 C 13 19.030 0.300 . 1 . . . . 71 THR CG2 . 11222 1 856 . 1 1 71 71 THR N N 15 114.390 0.300 . 1 . . . . 71 THR N . 11222 1 857 . 1 1 72 72 SER HA H 1 4.447 0.030 . 1 . . . . 72 SER HA . 11222 1 858 . 1 1 72 72 SER HB2 H 1 3.804 0.030 . 1 . . . . 72 SER HB2 . 11222 1 859 . 1 1 72 72 SER HB3 H 1 3.804 0.030 . 1 . . . . 72 SER HB3 . 11222 1 860 . 1 1 72 72 SER C C 13 172.065 0.300 . 1 . . . . 72 SER C . 11222 1 861 . 1 1 72 72 SER CA C 13 55.612 0.300 . 1 . . . . 72 SER CA . 11222 1 862 . 1 1 72 72 SER CB C 13 61.325 0.300 . 1 . . . . 72 SER CB . 11222 1 863 . 1 1 73 73 SER H H 1 8.340 0.030 . 1 . . . . 73 SER H . 11222 1 864 . 1 1 73 73 SER HA H 1 4.459 0.030 . 1 . . . . 73 SER HA . 11222 1 865 . 1 1 73 73 SER HB2 H 1 3.800 0.030 . 1 . . . . 73 SER HB2 . 11222 1 866 . 1 1 73 73 SER HB3 H 1 3.800 0.030 . 1 . . . . 73 SER HB3 . 11222 1 867 . 1 1 73 73 SER C C 13 171.794 0.300 . 1 . . . . 73 SER C . 11222 1 868 . 1 1 73 73 SER CA C 13 55.574 0.300 . 1 . . . . 73 SER CA . 11222 1 869 . 1 1 73 73 SER CB C 13 61.272 0.300 . 1 . . . . 73 SER CB . 11222 1 870 . 1 1 73 73 SER N N 15 117.687 0.300 . 1 . . . . 73 SER N . 11222 1 871 . 1 1 74 74 GLY H H 1 8.132 0.030 . 1 . . . . 74 GLY H . 11222 1 872 . 1 1 74 74 GLY HA2 H 1 4.029 0.030 . 1 . . . . 74 GLY HA2 . 11222 1 873 . 1 1 74 74 GLY HA3 H 1 4.029 0.030 . 1 . . . . 74 GLY HA3 . 11222 1 874 . 1 1 74 74 GLY C C 13 169.199 0.300 . 1 . . . . 74 GLY C . 11222 1 875 . 1 1 74 74 GLY CA C 13 42.025 0.300 . 1 . . . . 74 GLY CA . 11222 1 876 . 1 1 74 74 GLY N N 15 110.538 0.300 . 1 . . . . 74 GLY N . 11222 1 877 . 1 1 75 75 PRO HA H 1 4.379 0.030 . 1 . . . . 75 PRO HA . 11222 1 878 . 1 1 75 75 PRO HB2 H 1 1.884 0.030 . 2 . . . . 75 PRO HB2 . 11222 1 879 . 1 1 75 75 PRO HB3 H 1 2.199 0.030 . 2 . . . . 75 PRO HB3 . 11222 1 880 . 1 1 75 75 PRO HD2 H 1 3.520 0.030 . 1 . . . . 75 PRO HD2 . 11222 1 881 . 1 1 75 75 PRO HD3 H 1 3.520 0.030 . 1 . . . . 75 PRO HD3 . 11222 1 882 . 1 1 75 75 PRO HG2 H 1 1.910 0.030 . 1 . . . . 75 PRO HG2 . 11222 1 883 . 1 1 75 75 PRO HG3 H 1 1.910 0.030 . 1 . . . . 75 PRO HG3 . 11222 1 884 . 1 1 75 75 PRO C C 13 174.751 0.300 . 1 . . . . 75 PRO C . 11222 1 885 . 1 1 75 75 PRO CA C 13 60.580 0.300 . 1 . . . . 75 PRO CA . 11222 1 886 . 1 1 75 75 PRO CB C 13 29.405 0.300 . 1 . . . . 75 PRO CB . 11222 1 887 . 1 1 75 75 PRO CD C 13 47.160 0.300 . 1 . . . . 75 PRO CD . 11222 1 888 . 1 1 75 75 PRO CG C 13 24.510 0.300 . 1 . . . . 75 PRO CG . 11222 1 889 . 1 1 76 76 SER H H 1 8.421 0.030 . 1 . . . . 76 SER H . 11222 1 890 . 1 1 76 76 SER HA H 1 4.411 0.030 . 1 . . . . 76 SER HA . 11222 1 891 . 1 1 76 76 SER HB2 H 1 3.803 0.030 . 1 . . . . 76 SER HB2 . 11222 1 892 . 1 1 76 76 SER HB3 H 1 3.803 0.030 . 1 . . . . 76 SER HB3 . 11222 1 893 . 1 1 76 76 SER C C 13 172.040 0.300 . 1 . . . . 76 SER C . 11222 1 894 . 1 1 76 76 SER CA C 13 55.574 0.300 . 1 . . . . 76 SER CA . 11222 1 895 . 1 1 76 76 SER CB C 13 61.196 0.300 . 1 . . . . 76 SER CB . 11222 1 896 . 1 1 76 76 SER N N 15 116.290 0.300 . 1 . . . . 76 SER N . 11222 1 897 . 1 1 77 77 SER H H 1 8.223 0.030 . 1 . . . . 77 SER H . 11222 1 898 . 1 1 77 77 SER HA H 1 4.403 0.030 . 1 . . . . 77 SER HA . 11222 1 899 . 1 1 77 77 SER HB2 H 1 3.795 0.030 . 1 . . . . 77 SER HB2 . 11222 1 900 . 1 1 77 77 SER HB3 H 1 3.795 0.030 . 1 . . . . 77 SER HB3 . 11222 1 901 . 1 1 77 77 SER C C 13 171.308 0.300 . 1 . . . . 77 SER C . 11222 1 902 . 1 1 77 77 SER CA C 13 55.600 0.300 . 1 . . . . 77 SER CA . 11222 1 903 . 1 1 77 77 SER CB C 13 61.343 0.300 . 1 . . . . 77 SER CB . 11222 1 904 . 1 1 77 77 SER N N 15 117.692 0.300 . 1 . . . . 77 SER N . 11222 1 905 . 1 1 78 78 GLY H H 1 7.946 0.030 . 1 . . . . 78 GLY H . 11222 1 906 . 1 1 78 78 GLY HA2 H 1 3.678 0.030 . 1 . . . . 78 GLY HA2 . 11222 1 907 . 1 1 78 78 GLY HA3 H 1 3.678 0.030 . 1 . . . . 78 GLY HA3 . 11222 1 908 . 1 1 78 78 GLY C C 13 176.441 0.300 . 1 . . . . 78 GLY C . 11222 1 909 . 1 1 78 78 GLY CA C 13 43.471 0.300 . 1 . . . . 78 GLY CA . 11222 1 910 . 1 1 78 78 GLY N N 15 116.788 0.300 . 1 . . . . 78 GLY N . 11222 1 stop_ save_