data_18327 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18327 _Entry.Title ; Solution structure of the atypical SH3 domain of DOCK180 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-14 _Entry.Accession_date 2012-03-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Xiangrong Liu . . . 18327 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18327 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DOCK180 SH3 domain' . 18327 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18327 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 18327 '15N chemical shifts' 57 18327 '1H chemical shifts' 383 18327 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-04-16 2012-03-14 update BMRB 'update entry citation' 18327 1 . . 2013-01-03 2012-03-14 original author 'original release' 18327 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 18327 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23239367 _Citation.Full_citation . _Citation.Title 'Solution structure of the SH3 domain of DOCK180.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 81 _Citation.Journal_issue 5 _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 906 _Citation.Page_last 910 _Citation.Year 2013 _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 Xiangrong Liu . . . 18327 1 2 Fengjuan Li . . . 18327 1 3 Zhu Pan . . . 18327 1 4 Wenning Wang . . . 18327 1 5 Wenyu Wen . . . 18327 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18327 _Assembly.ID 1 _Assembly.Name 'atypical SH3 domain of DOCK180' _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 'atypical SH3 domain of DOCK180' 1 $SH3 A . yes native no no . . . 18327 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH3 _Entity.Sf_category entity _Entity.Sf_framecode SH3 _Entity.Entry_ID 18327 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH3 _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 ; MTRWVPTKREEKYGVAFYNY DARGADELSLQIGDTVHILE TYEGWYRGYTLRKKSKKGIF PASYIHLKEAIVEG ; _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8659.928 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18832 . entity . . . . . 100.00 74 100.00 100.00 7.66e-46 . . . . 18327 1 2 no PDB 2M0Y . "Solution Structure Of The Sh3 Domain Of Dock180" . . . . . 100.00 74 100.00 100.00 7.66e-46 . . . . 18327 1 3 no DBJ BAA09454 . "DOCK180 protein [Homo sapiens]" . . . . . 100.00 1865 100.00 100.00 5.76e-43 . . . . 18327 1 4 no DBJ BAC38645 . "unnamed protein product [Mus musculus]" . . . . . 100.00 289 100.00 100.00 8.65e-45 . . . . 18327 1 5 no DBJ BAE24599 . "unnamed protein product [Mus musculus]" . . . . . 100.00 289 100.00 100.00 7.37e-45 . . . . 18327 1 6 no GB AAI46858 . "Dedicator of cytokinesis 1 [Homo sapiens]" . . . . . 100.00 1865 100.00 100.00 5.82e-43 . . . . 18327 1 7 no GB EDL17793 . "mCG125673, isoform CRA_a [Mus musculus]" . . . . . 100.00 956 100.00 100.00 8.78e-43 . . . . 18327 1 8 no GB EDL17794 . "mCG125673, isoform CRA_b [Mus musculus]" . . . . . 100.00 1862 100.00 100.00 4.74e-43 . . . . 18327 1 9 no GB EDL17796 . "mCG125673, isoform CRA_d [Mus musculus]" . . . . . 100.00 1049 100.00 100.00 1.48e-43 . . . . 18327 1 10 no GB EDL17797 . "mCG125673, isoform CRA_e [Mus musculus]" . . . . . 100.00 713 100.00 100.00 4.40e-43 . . . . 18327 1 11 no REF NP_001028592 . "dedicator of cytokinesis protein 1 [Mus musculus]" . . . . . 100.00 1865 100.00 100.00 4.75e-43 . . . . 18327 1 12 no REF NP_001137330 . "dedicator of cytokinesis protein 1 [Rattus norvegicus]" . . . . . 100.00 1864 100.00 100.00 4.22e-43 . . . . 18327 1 13 no REF NP_001277152 . "dedicator of cytokinesis protein 1 isoform 1 [Homo sapiens]" . . . . . 100.00 1886 100.00 100.00 4.78e-43 . . . . 18327 1 14 no REF NP_001371 . "dedicator of cytokinesis protein 1 isoform 2 [Homo sapiens]" . . . . . 100.00 1865 100.00 100.00 5.76e-43 . . . . 18327 1 15 no REF XP_001089124 . "PREDICTED: dedicator of cytokinesis protein 1 [Macaca mulatta]" . . . . . 79.73 1021 100.00 100.00 4.45e-32 . . . . 18327 1 16 no SP Q14185 . "RecName: Full=Dedicator of cytokinesis protein 1; AltName: Full=180 kDa protein downstream of CRK; Short=DOCK180" . . . . . 100.00 1865 100.00 100.00 5.59e-43 . . . . 18327 1 17 no SP Q8BUR4 . "RecName: Full=Dedicator of cytokinesis protein 1; AltName: Full=180 kDa protein downstream of CRK; Short=DOCK180" . . . . . 100.00 1865 100.00 100.00 4.75e-43 . . . . 18327 1 18 no TPG DAA14676 . "TPA: dedicator of cytokinesis 1 [Bos taurus]" . . . . . 78.38 2071 98.28 98.28 2.22e-30 . . . . 18327 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 . MET . 18327 1 2 . THR . 18327 1 3 . ARG . 18327 1 4 . TRP . 18327 1 5 . VAL . 18327 1 6 . PRO . 18327 1 7 . THR . 18327 1 8 . LYS . 18327 1 9 . ARG . 18327 1 10 . GLU . 18327 1 11 . GLU . 18327 1 12 . LYS . 18327 1 13 . TYR . 18327 1 14 . GLY . 18327 1 15 . VAL . 18327 1 16 . ALA . 18327 1 17 . PHE . 18327 1 18 . TYR . 18327 1 19 . ASN . 18327 1 20 . TYR . 18327 1 21 . ASP . 18327 1 22 . ALA . 18327 1 23 . ARG . 18327 1 24 . GLY . 18327 1 25 . ALA . 18327 1 26 . ASP . 18327 1 27 . GLU . 18327 1 28 . LEU . 18327 1 29 . SER . 18327 1 30 . LEU . 18327 1 31 . GLN . 18327 1 32 . ILE . 18327 1 33 . GLY . 18327 1 34 . ASP . 18327 1 35 . THR . 18327 1 36 . VAL . 18327 1 37 . HIS . 18327 1 38 . ILE . 18327 1 39 . LEU . 18327 1 40 . GLU . 18327 1 41 . THR . 18327 1 42 . TYR . 18327 1 43 . GLU . 18327 1 44 . GLY . 18327 1 45 . TRP . 18327 1 46 . TYR . 18327 1 47 . ARG . 18327 1 48 . GLY . 18327 1 49 . TYR . 18327 1 50 . THR . 18327 1 51 . LEU . 18327 1 52 . ARG . 18327 1 53 . LYS . 18327 1 54 . LYS . 18327 1 55 . SER . 18327 1 56 . LYS . 18327 1 57 . LYS . 18327 1 58 . GLY . 18327 1 59 . ILE . 18327 1 60 . PHE . 18327 1 61 . PRO . 18327 1 62 . ALA . 18327 1 63 . SER . 18327 1 64 . TYR . 18327 1 65 . ILE . 18327 1 66 . HIS . 18327 1 67 . LEU . 18327 1 68 . LYS . 18327 1 69 . GLU . 18327 1 70 . ALA . 18327 1 71 . ILE . 18327 1 72 . VAL . 18327 1 73 . GLU . 18327 1 74 . GLY . 18327 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 . MET 1 1 18327 1 . THR 2 2 18327 1 . ARG 3 3 18327 1 . TRP 4 4 18327 1 . VAL 5 5 18327 1 . PRO 6 6 18327 1 . THR 7 7 18327 1 . LYS 8 8 18327 1 . ARG 9 9 18327 1 . GLU 10 10 18327 1 . GLU 11 11 18327 1 . LYS 12 12 18327 1 . TYR 13 13 18327 1 . GLY 14 14 18327 1 . VAL 15 15 18327 1 . ALA 16 16 18327 1 . PHE 17 17 18327 1 . TYR 18 18 18327 1 . ASN 19 19 18327 1 . TYR 20 20 18327 1 . ASP 21 21 18327 1 . ALA 22 22 18327 1 . ARG 23 23 18327 1 . GLY 24 24 18327 1 . ALA 25 25 18327 1 . ASP 26 26 18327 1 . GLU 27 27 18327 1 . LEU 28 28 18327 1 . SER 29 29 18327 1 . LEU 30 30 18327 1 . GLN 31 31 18327 1 . ILE 32 32 18327 1 . GLY 33 33 18327 1 . ASP 34 34 18327 1 . THR 35 35 18327 1 . VAL 36 36 18327 1 . HIS 37 37 18327 1 . ILE 38 38 18327 1 . LEU 39 39 18327 1 . GLU 40 40 18327 1 . THR 41 41 18327 1 . TYR 42 42 18327 1 . GLU 43 43 18327 1 . GLY 44 44 18327 1 . TRP 45 45 18327 1 . TYR 46 46 18327 1 . ARG 47 47 18327 1 . GLY 48 48 18327 1 . TYR 49 49 18327 1 . THR 50 50 18327 1 . LEU 51 51 18327 1 . ARG 52 52 18327 1 . LYS 53 53 18327 1 . LYS 54 54 18327 1 . SER 55 55 18327 1 . LYS 56 56 18327 1 . LYS 57 57 18327 1 . GLY 58 58 18327 1 . ILE 59 59 18327 1 . PHE 60 60 18327 1 . PRO 61 61 18327 1 . ALA 62 62 18327 1 . SER 63 63 18327 1 . TYR 64 64 18327 1 . ILE 65 65 18327 1 . HIS 66 66 18327 1 . LEU 67 67 18327 1 . LYS 68 68 18327 1 . GLU 69 69 18327 1 . ALA 70 70 18327 1 . ILE 71 71 18327 1 . VAL 72 72 18327 1 . GLU 73 73 18327 1 . GLY 74 74 18327 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 18327 _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 $SH3 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 18327 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 18327 _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 $SH3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX-4T-1 . . . . . . 18327 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SH3-1 _Sample.Sf_category sample _Sample.Sf_framecode SH3-1 _Sample.Entry_ID 18327 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SH3 '[U-100% 15N]' . . 1 $SH3 . . 0.4 . . mM . . . . 18327 1 2 PBS 'natural abundance' . . . . . . 50 . . mM . . . . 18327 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18327 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18327 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18327 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18327 1 stop_ save_ save_SH3-2 _Sample.Sf_category sample _Sample.Sf_framecode SH3-2 _Sample.Entry_ID 18327 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SH3 '[U-100% 13C; U-100% 15N]' . . 1 $SH3 . . 0.4 . . mM . . . . 18327 2 2 PBS 'natural abundance' . . . . . . 50 . . mM . . . . 18327 2 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18327 2 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18327 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18327 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18327 2 stop_ save_ save_SH3-3 _Sample.Sf_category sample _Sample.Sf_framecode SH3-3 _Sample.Entry_ID 18327 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 '[U-100% 13C; U-100% 15N]' . . 1 $SH3 . . 0.4 . . mM . . . . 18327 3 2 PBS 'natural abundance' . . . . . . 50 . . mM . . . . 18327 3 3 DTT '[U-100% 2H]' . . . . . . 1 . . mM . . . . 18327 3 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18327 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18327 3 stop_ save_ save_SH3-4 _Sample.Sf_category sample _Sample.Sf_framecode SH3-4 _Sample.Entry_ID 18327 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SH3 'natural abundance' . . 1 $SH3 . . 0.4 . . mM . . . . 18327 4 2 PBS 'natural abundance' . . . . . . 50 . . mM . . . . 18327 4 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18327 4 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18327 4 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18327 4 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18327 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition _Sample_condition_list.Entry_ID 18327 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 18327 1 pressure 1 . atm 18327 1 temperature 298 . K 18327 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18327 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18327 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18327 1 'structure solution' 18327 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18327 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18327 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18327 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18327 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18327 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 18327 3 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 18327 _Software.ID 4 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 18327 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18327 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18327 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18327 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian VNMRS . 600 . . . 18327 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 18327 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $SH3-1 isotropic . . 1 $sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18327 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $SH3-1 isotropic . . 1 $sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18327 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $SH3-2 isotropic . . 1 $sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18327 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $SH3-2 isotropic . . 1 $sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18327 1 5 '3D HNCACB' no . . . . . . . . . . 2 $SH3-2 isotropic . . 1 $sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18327 1 6 '3D HNCO' no . . . . . . . . . . 2 $SH3-2 isotropic . . 1 $sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18327 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $SH3-3 isotropic . . 1 $sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18327 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $SH3-3 isotropic . . 1 $sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18327 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $SH3-4 anisotropic . . 1 $sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18327 1 10 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $SH3-4 anisotropic . . 1 $sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18327 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18327 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18327 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18327 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18327 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shif _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shif _Assigned_chem_shift_list.Entry_ID 18327 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D 1H-15N NOESY' . . . 18327 1 3 '2D 1H-15N HSQC' . . . 18327 1 4 '3D CBCA(CO)NH' . . . 18327 1 5 '3D HNCACB' . . . 18327 1 8 '3D 1H-13C NOESY' . . . 18327 1 9 '2D 1H-1H NOESY' . . . 18327 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 13 13 TYR HA H 1 5.5600 . . 1 . . . A 13 TYR HA . 18327 1 2 . 1 1 13 13 TYR HB2 H 1 2.7400 . . 2 . . . A 13 TYR HB2 . 18327 1 3 . 1 1 13 13 TYR HB3 H 1 2.8900 . . 2 . . . A 13 TYR HB3 . 18327 1 4 . 1 1 13 13 TYR CA C 13 55.8600 . . 1 . . . A 13 TYR CA . 18327 1 5 . 1 1 13 13 TYR CB C 13 42.4400 . . 1 . . . A 13 TYR CB . 18327 1 6 . 1 1 14 14 GLY H H 1 8.4060 . . 1 . . . A 14 GLY H . 18327 1 7 . 1 1 14 14 GLY HA2 H 1 3.5800 . . 2 . . . A 14 GLY HA2 . 18327 1 8 . 1 1 14 14 GLY HA3 H 1 4.8200 . . 2 . . . A 14 GLY HA3 . 18327 1 9 . 1 1 14 14 GLY CA C 13 45.2400 . . 1 . . . A 14 GLY CA . 18327 1 10 . 1 1 14 14 GLY N N 15 105.4000 . . 1 . . . A 14 GLY N . 18327 1 11 . 1 1 15 15 VAL H H 1 8.8540 . . 1 . . . A 15 VAL H . 18327 1 12 . 1 1 15 15 VAL HA H 1 5.3300 . . 1 . . . A 15 VAL HA . 18327 1 13 . 1 1 15 15 VAL HB H 1 1.9500 . . 1 . . . A 15 VAL HB . 18327 1 14 . 1 1 15 15 VAL HG11 H 1 0.9500 . . . . . . A 15 VAL HG1# . 18327 1 15 . 1 1 15 15 VAL HG12 H 1 0.9500 . . . . . . A 15 VAL HG1# . 18327 1 16 . 1 1 15 15 VAL HG13 H 1 0.9500 . . . . . . A 15 VAL HG1# . 18327 1 17 . 1 1 15 15 VAL HG21 H 1 0.9800 . . . . . . A 15 VAL HG2# . 18327 1 18 . 1 1 15 15 VAL HG22 H 1 0.9800 . . . . . . A 15 VAL HG2# . 18327 1 19 . 1 1 15 15 VAL HG23 H 1 0.9800 . . . . . . A 15 VAL HG2# . 18327 1 20 . 1 1 15 15 VAL CA C 13 59.2100 . . 1 . . . A 15 VAL CA . 18327 1 21 . 1 1 15 15 VAL CB C 13 35.7400 . . 1 . . . A 15 VAL CB . 18327 1 22 . 1 1 15 15 VAL CG1 C 13 20.6400 . . 2 . . . A 15 VAL CG1 . 18327 1 23 . 1 1 15 15 VAL CG2 C 13 21.3800 . . 2 . . . A 15 VAL CG2 . 18327 1 24 . 1 1 15 15 VAL N N 15 118.9000 . . 1 . . . A 15 VAL N . 18327 1 25 . 1 1 16 16 ALA H H 1 9.1120 . . 1 . . . A 16 ALA H . 18327 1 26 . 1 1 16 16 ALA HA H 1 5.0000 . . 1 . . . A 16 ALA HA . 18327 1 27 . 1 1 16 16 ALA HB1 H 1 1.4800 . . . . . . A 16 ALA HB# . 18327 1 28 . 1 1 16 16 ALA HB2 H 1 1.4800 . . . . . . A 16 ALA HB# . 18327 1 29 . 1 1 16 16 ALA HB3 H 1 1.4800 . . . . . . A 16 ALA HB# . 18327 1 30 . 1 1 16 16 ALA CA C 13 52.0000 . . 1 . . . A 16 ALA CA . 18327 1 31 . 1 1 16 16 ALA CB C 13 19.3300 . . 1 . . . A 16 ALA CB . 18327 1 32 . 1 1 16 16 ALA N N 15 129.4000 . . 1 . . . A 16 ALA N . 18327 1 33 . 1 1 17 17 PHE H H 1 8.7850 . . 1 . . . A 17 PHE H . 18327 1 34 . 1 1 17 17 PHE HA H 1 4.7400 . . 1 . . . A 17 PHE HA . 18327 1 35 . 1 1 17 17 PHE HB2 H 1 2.4300 . . 2 . . . A 17 PHE HB2 . 18327 1 36 . 1 1 17 17 PHE HB3 H 1 2.8900 . . 2 . . . A 17 PHE HB3 . 18327 1 37 . 1 1 17 17 PHE CA C 13 56.2300 . . 1 . . . A 17 PHE CA . 18327 1 38 . 1 1 17 17 PHE CB C 13 40.0000 . . 1 . . . A 17 PHE CB . 18327 1 39 . 1 1 17 17 PHE N N 15 123.9000 . . 1 . . . A 17 PHE N . 18327 1 40 . 1 1 18 18 TYR H H 1 7.2880 . . 1 . . . A 18 TYR H . 18327 1 41 . 1 1 18 18 TYR HA H 1 4.4900 . . 1 . . . A 18 TYR HA . 18327 1 42 . 1 1 18 18 TYR HB2 H 1 2.2300 . . 2 . . . A 18 TYR HB2 . 18327 1 43 . 1 1 18 18 TYR HB3 H 1 2.7800 . . 2 . . . A 18 TYR HB3 . 18327 1 44 . 1 1 18 18 TYR CA C 13 55.3000 . . 1 . . . A 18 TYR CA . 18327 1 45 . 1 1 18 18 TYR CB C 13 42.8100 . . 1 . . . A 18 TYR CB . 18327 1 46 . 1 1 18 18 TYR N N 15 118.1000 . . 1 . . . A 18 TYR N . 18327 1 47 . 1 1 19 19 ASN H H 1 8.1220 . . 1 . . . A 19 ASN H . 18327 1 48 . 1 1 19 19 ASN HA H 1 4.7100 . . 1 . . . A 19 ASN HA . 18327 1 49 . 1 1 19 19 ASN HB2 H 1 2.6400 . . 2 . . . A 19 ASN HB2 . 18327 1 50 . 1 1 19 19 ASN HB3 H 1 2.7500 . . 2 . . . A 19 ASN HB3 . 18327 1 51 . 1 1 19 19 ASN CA C 13 52.9400 . . 1 . . . A 19 ASN CA . 18327 1 52 . 1 1 19 19 ASN CB C 13 39.0600 . . 1 . . . A 19 ASN CB . 18327 1 53 . 1 1 19 19 ASN N N 15 116.8000 . . 1 . . . A 19 ASN N . 18327 1 54 . 1 1 20 20 TYR H H 1 8.9940 . . 1 . . . A 20 TYR H . 18327 1 55 . 1 1 20 20 TYR HA H 1 4.7100 . . 1 . . . A 20 TYR HA . 18327 1 56 . 1 1 20 20 TYR HB2 H 1 2.5300 . . 2 . . . A 20 TYR HB2 . 18327 1 57 . 1 1 20 20 TYR HB3 H 1 2.7900 . . 2 . . . A 20 TYR HB3 . 18327 1 58 . 1 1 20 20 TYR CA C 13 57.7200 . . 1 . . . A 20 TYR CA . 18327 1 59 . 1 1 20 20 TYR CB C 13 42.2500 . . 1 . . . A 20 TYR CB . 18327 1 60 . 1 1 20 20 TYR N N 15 122.0000 . . 1 . . . A 20 TYR N . 18327 1 61 . 1 1 21 21 ASP H H 1 7.8390 . . 1 . . . A 21 ASP H . 18327 1 62 . 1 1 21 21 ASP HA H 1 4.7900 . . 1 . . . A 21 ASP HA . 18327 1 63 . 1 1 21 21 ASP HB2 H 1 2.2400 . . 2 . . . A 21 ASP HB2 . 18327 1 64 . 1 1 21 21 ASP HB3 H 1 2.3500 . . 2 . . . A 21 ASP HB3 . 18327 1 65 . 1 1 21 21 ASP CA C 13 52.3700 . . 1 . . . A 21 ASP CA . 18327 1 66 . 1 1 21 21 ASP CB C 13 41.1300 . . 1 . . . A 21 ASP CB . 18327 1 67 . 1 1 21 21 ASP N N 15 128.5000 . . 1 . . . A 21 ASP N . 18327 1 68 . 1 1 22 22 ALA H H 1 8.1070 . . 1 . . . A 22 ALA H . 18327 1 69 . 1 1 22 22 ALA HA H 1 4.0500 . . 1 . . . A 22 ALA HA . 18327 1 70 . 1 1 22 22 ALA HB1 H 1 1.3700 . . . . . . A 22 ALA HB# . 18327 1 71 . 1 1 22 22 ALA HB2 H 1 1.3700 . . . . . . A 22 ALA HB# . 18327 1 72 . 1 1 22 22 ALA HB3 H 1 1.3700 . . . . . . A 22 ALA HB# . 18327 1 73 . 1 1 22 22 ALA CA C 13 52.9400 . . 1 . . . A 22 ALA CA . 18327 1 74 . 1 1 22 22 ALA CB C 13 20.4500 . . 1 . . . A 22 ALA CB . 18327 1 75 . 1 1 22 22 ALA N N 15 125.2000 . . 1 . . . A 22 ALA N . 18327 1 76 . 1 1 23 23 ARG H H 1 8.8890 . . 1 . . . A 23 ARG H . 18327 1 77 . 1 1 23 23 ARG HA H 1 4.3500 . . 1 . . . A 23 ARG HA . 18327 1 78 . 1 1 23 23 ARG HB2 H 1 2.0100 . . . . . . A 23 ARG HB# . 18327 1 79 . 1 1 23 23 ARG HB3 H 1 2.0100 . . . . . . A 23 ARG HB# . 18327 1 80 . 1 1 23 23 ARG HG2 H 1 1.6700 . . . . . . A 23 ARG HG# . 18327 1 81 . 1 1 23 23 ARG HG3 H 1 1.6700 . . . . . . A 23 ARG HG# . 18327 1 82 . 1 1 23 23 ARG HD2 H 1 3.3300 . . . . . . A 23 ARG HD# . 18327 1 83 . 1 1 23 23 ARG HD3 H 1 3.3300 . . . . . . A 23 ARG HD# . 18327 1 84 . 1 1 23 23 ARG CA C 13 55.4900 . . 1 . . . A 23 ARG CA . 18327 1 85 . 1 1 23 23 ARG CB C 13 30.7000 . . 1 . . . A 23 ARG CB . 18327 1 86 . 1 1 23 23 ARG CG C 13 26.9700 . . 1 . . . A 23 ARG CG . 18327 1 87 . 1 1 23 23 ARG CD C 13 43.3700 . . 1 . . . A 23 ARG CD . 18327 1 88 . 1 1 23 23 ARG N N 15 122.2000 . . 1 . . . A 23 ARG N . 18327 1 89 . 1 1 24 24 GLY H H 1 7.2670 . . 1 . . . A 24 GLY H . 18327 1 90 . 1 1 24 24 GLY HA2 H 1 4.0000 . . 2 . . . A 24 GLY HA2 . 18327 1 91 . 1 1 24 24 GLY HA3 H 1 4.1700 . . 2 . . . A 24 GLY HA3 . 18327 1 92 . 1 1 24 24 GLY CA C 13 44.5000 . . 1 . . . A 24 GLY CA . 18327 1 93 . 1 1 24 24 GLY N N 15 105.2000 . . 1 . . . A 24 GLY N . 18327 1 94 . 1 1 25 25 ALA H H 1 8.6210 . . 1 . . . A 25 ALA H . 18327 1 95 . 1 1 25 25 ALA HA H 1 4.1600 . . 1 . . . A 25 ALA HA . 18327 1 96 . 1 1 25 25 ALA HB1 H 1 1.4500 . . . . . . A 25 ALA HB# . 18327 1 97 . 1 1 25 25 ALA HB2 H 1 1.4500 . . . . . . A 25 ALA HB# . 18327 1 98 . 1 1 25 25 ALA HB3 H 1 1.4500 . . . . . . A 25 ALA HB# . 18327 1 99 . 1 1 25 25 ALA CA C 13 54.4400 . . 1 . . . A 25 ALA CA . 18327 1 100 . 1 1 25 25 ALA CB C 13 18.7700 . . 1 . . . A 25 ALA CB . 18327 1 101 . 1 1 25 25 ALA N N 15 122.2000 . . 1 . . . A 25 ALA N . 18327 1 102 . 1 1 26 26 ASP H H 1 8.9490 . . 1 . . . A 26 ASP H . 18327 1 103 . 1 1 26 26 ASP HA H 1 4.7000 . . 1 . . . A 26 ASP HA . 18327 1 104 . 1 1 26 26 ASP HB2 H 1 2.6600 . . 2 . . . A 26 ASP HB2 . 18327 1 105 . 1 1 26 26 ASP HB3 H 1 2.7000 . . 2 . . . A 26 ASP HB3 . 18327 1 106 . 1 1 26 26 ASP CA C 13 53.8700 . . 1 . . . A 26 ASP CA . 18327 1 107 . 1 1 26 26 ASP CB C 13 40.3900 . . 1 . . . A 26 ASP CB . 18327 1 108 . 1 1 26 26 ASP N N 15 114.7000 . . 1 . . . A 26 ASP N . 18327 1 109 . 1 1 27 27 GLU H H 1 7.5420 . . 1 . . . A 27 GLU H . 18327 1 110 . 1 1 27 27 GLU HA H 1 5.2200 . . 1 . . . A 27 GLU HA . 18327 1 111 . 1 1 27 27 GLU HB2 H 1 2.2100 . . 2 . . . A 27 GLU HB2 . 18327 1 112 . 1 1 27 27 GLU HB3 H 1 2.6700 . . 2 . . . A 27 GLU HB3 . 18327 1 113 . 1 1 27 27 GLU HG2 H 1 2.2300 . . . . . . A 27 GLU HG# . 18327 1 114 . 1 1 27 27 GLU HG3 H 1 2.2300 . . . . . . A 27 GLU HG# . 18327 1 115 . 1 1 27 27 GLU CA C 13 54.9300 . . 1 . . . A 27 GLU CA . 18327 1 116 . 1 1 27 27 GLU CB C 13 32.8800 . . 1 . . . A 27 GLU CB . 18327 1 117 . 1 1 27 27 GLU CG C 13 36.2900 . . 1 . . . A 27 GLU CG . 18327 1 118 . 1 1 27 27 GLU N N 15 118.8000 . . 1 . . . A 27 GLU N . 18327 1 119 . 1 1 28 28 LEU H H 1 8.8970 . . 1 . . . A 28 LEU H . 18327 1 120 . 1 1 28 28 LEU HA H 1 4.7600 . . 1 . . . A 28 LEU HA . 18327 1 121 . 1 1 28 28 LEU HB2 H 1 1.3500 . . 2 . . . A 28 LEU HB2 . 18327 1 122 . 1 1 28 28 LEU HB3 H 1 1.7100 . . 2 . . . A 28 LEU HB3 . 18327 1 123 . 1 1 28 28 LEU HG H 1 1.6300 . . 1 . . . A 28 LEU HG . 18327 1 124 . 1 1 28 28 LEU HD11 H 1 0.8800 . . . . . . A 28 LEU HD1# . 18327 1 125 . 1 1 28 28 LEU HD12 H 1 0.8800 . . . . . . A 28 LEU HD1# . 18327 1 126 . 1 1 28 28 LEU HD13 H 1 0.8800 . . . . . . A 28 LEU HD1# . 18327 1 127 . 1 1 28 28 LEU HD21 H 1 1.0500 . . . . . . A 28 LEU HD2# . 18327 1 128 . 1 1 28 28 LEU HD22 H 1 1.0500 . . . . . . A 28 LEU HD2# . 18327 1 129 . 1 1 28 28 LEU HD23 H 1 1.0500 . . . . . . A 28 LEU HD2# . 18327 1 130 . 1 1 28 28 LEU CA C 13 53.1200 . . 1 . . . A 28 LEU CA . 18327 1 131 . 1 1 28 28 LEU CB C 13 44.5000 . . 1 . . . A 28 LEU CB . 18327 1 132 . 1 1 28 28 LEU CG C 13 26.7900 . . 1 . . . A 28 LEU CG . 18327 1 133 . 1 1 28 28 LEU CD1 C 13 23.8000 . . 2 . . . A 28 LEU CD1 . 18327 1 134 . 1 1 28 28 LEU CD2 C 13 25.4800 . . 2 . . . A 28 LEU CD2 . 18327 1 135 . 1 1 28 28 LEU N N 15 121.4000 . . 1 . . . A 28 LEU N . 18327 1 136 . 1 1 29 29 SER H H 1 7.9490 . . 1 . . . A 29 SER H . 18327 1 137 . 1 1 29 29 SER HA H 1 5.0300 . . 1 . . . A 29 SER HA . 18327 1 138 . 1 1 29 29 SER HB2 H 1 3.8200 . . 2 . . . A 29 SER HB2 . 18327 1 139 . 1 1 29 29 SER HB3 H 1 4.1600 . . 2 . . . A 29 SER HB3 . 18327 1 140 . 1 1 29 29 SER CA C 13 58.4700 . . 1 . . . A 29 SER CA . 18327 1 141 . 1 1 29 29 SER CB C 13 63.6900 . . 1 . . . A 29 SER CB . 18327 1 142 . 1 1 29 29 SER N N 15 115.7000 . . 1 . . . A 29 SER N . 18327 1 143 . 1 1 30 30 LEU H H 1 9.5030 . . 1 . . . A 30 LEU H . 18327 1 144 . 1 1 30 30 LEU HA H 1 4.8000 . . 1 . . . A 30 LEU HA . 18327 1 145 . 1 1 30 30 LEU HB2 H 1 1.1900 . . 2 . . . A 30 LEU HB2 . 18327 1 146 . 1 1 30 30 LEU HB3 H 1 1.7800 . . 2 . . . A 30 LEU HB3 . 18327 1 147 . 1 1 30 30 LEU HG H 1 1.6300 . . 1 . . . A 30 LEU HG . 18327 1 148 . 1 1 30 30 LEU HD11 H 1 0.2800 . . . . . . A 30 LEU HD1# . 18327 1 149 . 1 1 30 30 LEU HD12 H 1 0.2800 . . . . . . A 30 LEU HD1# . 18327 1 150 . 1 1 30 30 LEU HD13 H 1 0.2800 . . . . . . A 30 LEU HD1# . 18327 1 151 . 1 1 30 30 LEU HD21 H 1 0.6200 . . . . . . A 30 LEU HD2# . 18327 1 152 . 1 1 30 30 LEU HD22 H 1 0.6200 . . . . . . A 30 LEU HD2# . 18327 1 153 . 1 1 30 30 LEU HD23 H 1 0.6200 . . . . . . A 30 LEU HD2# . 18327 1 154 . 1 1 30 30 LEU CA C 13 52.9400 . . 1 . . . A 30 LEU CA . 18327 1 155 . 1 1 30 30 LEU CB C 13 46.3700 . . 1 . . . A 30 LEU CB . 18327 1 156 . 1 1 30 30 LEU CG C 13 26.0400 . . 1 . . . A 30 LEU CG . 18327 1 157 . 1 1 30 30 LEU CD1 C 13 22.6900 . . 2 . . . A 30 LEU CD1 . 18327 1 158 . 1 1 30 30 LEU CD2 C 13 26.0400 . . 2 . . . A 30 LEU CD2 . 18327 1 159 . 1 1 30 30 LEU N N 15 121.3000 . . 1 . . . A 30 LEU N . 18327 1 160 . 1 1 31 31 GLN H H 1 9.1520 . . 1 . . . A 31 GLN H . 18327 1 161 . 1 1 31 31 GLN HA H 1 5.0700 . . 1 . . . A 31 GLN HA . 18327 1 162 . 1 1 31 31 GLN HB2 H 1 1.8300 . . 2 . . . A 31 GLN HB2 . 18327 1 163 . 1 1 31 31 GLN HB3 H 1 1.9500 . . 2 . . . A 31 GLN HB3 . 18327 1 164 . 1 1 31 31 GLN HG2 H 1 2.2800 . . . . . . A 31 GLN HG# . 18327 1 165 . 1 1 31 31 GLN HG3 H 1 2.2800 . . . . . . A 31 GLN HG# . 18327 1 166 . 1 1 31 31 GLN CA C 13 52.9400 . . 1 . . . A 31 GLN CA . 18327 1 167 . 1 1 31 31 GLN CB C 13 31.1900 . . 1 . . . A 31 GLN CB . 18327 1 168 . 1 1 31 31 GLN CG C 13 34.0000 . . 1 . . . A 31 GLN CG . 18327 1 169 . 1 1 31 31 GLN N N 15 123.1000 . . 1 . . . A 31 GLN N . 18327 1 170 . 1 1 32 32 ILE H H 1 8.0190 . . 1 . . . A 32 ILE H . 18327 1 171 . 1 1 32 32 ILE HA H 1 3.0300 . . 1 . . . A 32 ILE HA . 18327 1 172 . 1 1 32 32 ILE HB H 1 1.4700 . . 1 . . . A 32 ILE HB . 18327 1 173 . 1 1 32 32 ILE HG12 H 1 0.4600 . . 2 . . . A 32 ILE HG12 . 18327 1 174 . 1 1 32 32 ILE HG13 H 1 1.4300 . . 2 . . . A 32 ILE HG13 . 18327 1 175 . 1 1 32 32 ILE HG21 H 1 0.7800 . . . . . . A 32 ILE HG2# . 18327 1 176 . 1 1 32 32 ILE HG22 H 1 0.7800 . . . . . . A 32 ILE HG2# . 18327 1 177 . 1 1 32 32 ILE HG23 H 1 0.7800 . . . . . . A 32 ILE HG2# . 18327 1 178 . 1 1 32 32 ILE HD11 H 1 0.8600 . . . . . . A 32 ILE HD1# . 18327 1 179 . 1 1 32 32 ILE HD12 H 1 0.8600 . . . . . . A 32 ILE HD1# . 18327 1 180 . 1 1 32 32 ILE HD13 H 1 0.8600 . . . . . . A 32 ILE HD1# . 18327 1 181 . 1 1 32 32 ILE CA C 13 64.2500 . . 1 . . . A 32 ILE CA . 18327 1 182 . 1 1 32 32 ILE CB C 13 37.9400 . . 1 . . . A 32 ILE CB . 18327 1 183 . 1 1 32 32 ILE CG1 C 13 29.0200 . . 1 . . . A 32 ILE CG1 . 18327 1 184 . 1 1 32 32 ILE CG2 C 13 16.9100 . . 1 . . . A 32 ILE CG2 . 18327 1 185 . 1 1 32 32 ILE CD1 C 13 13.9300 . . 1 . . . A 32 ILE CD1 . 18327 1 186 . 1 1 32 32 ILE N N 15 120.8000 . . 1 . . . A 32 ILE N . 18327 1 187 . 1 1 33 33 GLY H H 1 8.7770 . . 1 . . . A 33 GLY H . 18327 1 188 . 1 1 33 33 GLY HA2 H 1 3.5000 . . 2 . . . A 33 GLY HA2 . 18327 1 189 . 1 1 33 33 GLY HA3 H 1 4.4600 . . 2 . . . A 33 GLY HA3 . 18327 1 190 . 1 1 33 33 GLY CA C 13 44.5000 . . 1 . . . A 33 GLY CA . 18327 1 191 . 1 1 33 33 GLY N N 15 115.7000 . . 1 . . . A 33 GLY N . 18327 1 192 . 1 1 34 34 ASP H H 1 8.6900 . . 1 . . . A 34 ASP H . 18327 1 193 . 1 1 34 34 ASP HA H 1 4.6400 . . 1 . . . A 34 ASP HA . 18327 1 194 . 1 1 34 34 ASP HB2 H 1 2.3200 . . 2 . . . A 34 ASP HB2 . 18327 1 195 . 1 1 34 34 ASP HB3 H 1 2.8300 . . 2 . . . A 34 ASP HB3 . 18327 1 196 . 1 1 34 34 ASP CA C 13 55.8600 . . 1 . . . A 34 ASP CA . 18327 1 197 . 1 1 34 34 ASP CB C 13 41.3100 . . 1 . . . A 34 ASP CB . 18327 1 198 . 1 1 34 34 ASP N N 15 122.3000 . . 1 . . . A 34 ASP N . 18327 1 199 . 1 1 35 35 THR H H 1 8.3890 . . 1 . . . A 35 THR H . 18327 1 200 . 1 1 35 35 THR HA H 1 5.1600 . . 1 . . . A 35 THR HA . 18327 1 201 . 1 1 35 35 THR HB H 1 4.0900 . . 1 . . . A 35 THR HB . 18327 1 202 . 1 1 35 35 THR HG21 H 1 1.3300 . . . . . . A 35 THR HG2# . 18327 1 203 . 1 1 35 35 THR HG22 H 1 1.3300 . . . . . . A 35 THR HG2# . 18327 1 204 . 1 1 35 35 THR HG23 H 1 1.3300 . . . . . . A 35 THR HG2# . 18327 1 205 . 1 1 35 35 THR CA C 13 61.4500 . . 1 . . . A 35 THR CA . 18327 1 206 . 1 1 35 35 THR CB C 13 69.0900 . . 1 . . . A 35 THR CB . 18327 1 207 . 1 1 35 35 THR CG2 C 13 22.3100 . . 1 . . . A 35 THR CG2 . 18327 1 208 . 1 1 35 35 THR N N 15 117.9000 . . 1 . . . A 35 THR N . 18327 1 209 . 1 1 36 36 VAL H H 1 9.0190 . . 1 . . . A 36 VAL H . 18327 1 210 . 1 1 36 36 VAL HA H 1 5.1000 . . 1 . . . A 36 VAL HA . 18327 1 211 . 1 1 36 36 VAL HB H 1 1.6400 . . 1 . . . A 36 VAL HB . 18327 1 212 . 1 1 36 36 VAL HG11 H 1 0.5600 . . . . . . A 36 VAL HG1# . 18327 1 213 . 1 1 36 36 VAL HG12 H 1 0.5600 . . . . . . A 36 VAL HG1# . 18327 1 214 . 1 1 36 36 VAL HG13 H 1 0.5600 . . . . . . A 36 VAL HG1# . 18327 1 215 . 1 1 36 36 VAL HG21 H 1 0.2300 . . . . . . A 36 VAL HG2# . 18327 1 216 . 1 1 36 36 VAL HG22 H 1 0.2300 . . . . . . A 36 VAL HG2# . 18327 1 217 . 1 1 36 36 VAL HG23 H 1 0.2300 . . . . . . A 36 VAL HG2# . 18327 1 218 . 1 1 36 36 VAL CA C 13 57.9100 . . 1 . . . A 36 VAL CA . 18327 1 219 . 1 1 36 36 VAL CB C 13 34.1900 . . 1 . . . A 36 VAL CB . 18327 1 220 . 1 1 36 36 VAL CG1 C 13 18.9600 . . 2 . . . A 36 VAL CG1 . 18327 1 221 . 1 1 36 36 VAL CG2 C 13 21.3800 . . 2 . . . A 36 VAL CG2 . 18327 1 222 . 1 1 36 36 VAL N N 15 118.2000 . . 1 . . . A 36 VAL N . 18327 1 223 . 1 1 37 37 HIS H H 1 8.4890 . . 1 . . . A 37 HIS H . 18327 1 224 . 1 1 37 37 HIS HA H 1 4.8400 . . 1 . . . A 37 HIS HA . 18327 1 225 . 1 1 37 37 HIS HB2 H 1 2.1200 . . 2 . . . A 37 HIS HB2 . 18327 1 226 . 1 1 37 37 HIS HB3 H 1 2.2200 . . 2 . . . A 37 HIS HB3 . 18327 1 227 . 1 1 37 37 HIS CA C 13 52.5600 . . 1 . . . A 37 HIS CA . 18327 1 228 . 1 1 37 37 HIS CB C 13 31.2600 . . 1 . . . A 37 HIS CB . 18327 1 229 . 1 1 37 37 HIS N N 15 122.1000 . . 1 . . . A 37 HIS N . 18327 1 230 . 1 1 38 38 ILE H H 1 8.6360 . . 1 . . . A 38 ILE H . 18327 1 231 . 1 1 38 38 ILE HA H 1 3.7800 . . 1 . . . A 38 ILE HA . 18327 1 232 . 1 1 38 38 ILE HB H 1 1.4300 . . 1 . . . A 38 ILE HB . 18327 1 233 . 1 1 38 38 ILE HG12 H 1 0.3300 . . 2 . . . A 38 ILE HG12 . 18327 1 234 . 1 1 38 38 ILE HG13 H 1 1.0700 . . 2 . . . A 38 ILE HG13 . 18327 1 235 . 1 1 38 38 ILE HG21 H 1 0.3800 . . . . . . A 38 ILE HG2# . 18327 1 236 . 1 1 38 38 ILE HG22 H 1 0.3800 . . . . . . A 38 ILE HG2# . 18327 1 237 . 1 1 38 38 ILE HG23 H 1 0.3800 . . . . . . A 38 ILE HG2# . 18327 1 238 . 1 1 38 38 ILE HD11 H 1 0.0300 . . . . . . A 38 ILE HD1# . 18327 1 239 . 1 1 38 38 ILE HD12 H 1 0.0300 . . . . . . A 38 ILE HD1# . 18327 1 240 . 1 1 38 38 ILE HD13 H 1 0.0300 . . . . . . A 38 ILE HD1# . 18327 1 241 . 1 1 38 38 ILE CA C 13 61.6400 . . 1 . . . A 38 ILE CA . 18327 1 242 . 1 1 38 38 ILE CB C 13 38.8800 . . 1 . . . A 38 ILE CB . 18327 1 243 . 1 1 38 38 ILE CG1 C 13 28.4600 . . 1 . . . A 38 ILE CG1 . 18327 1 244 . 1 1 38 38 ILE CG2 C 13 18.7700 . . 1 . . . A 38 ILE CG2 . 18327 1 245 . 1 1 38 38 ILE CD1 C 13 14.4900 . . 1 . . . A 38 ILE CD1 . 18327 1 246 . 1 1 38 38 ILE N N 15 126.4000 . . 1 . . . A 38 ILE N . 18327 1 247 . 1 1 39 39 LEU H H 1 9.1620 . . 1 . . . A 39 LEU H . 18327 1 248 . 1 1 39 39 LEU HA H 1 4.4000 . . 1 . . . A 39 LEU HA . 18327 1 249 . 1 1 39 39 LEU HB2 H 1 1.5800 . . 2 . . . A 39 LEU HB2 . 18327 1 250 . 1 1 39 39 LEU HB3 H 1 1.6000 . . 2 . . . A 39 LEU HB3 . 18327 1 251 . 1 1 39 39 LEU HG H 1 1.6100 . . 1 . . . A 39 LEU HG . 18327 1 252 . 1 1 39 39 LEU HD11 H 1 0.7200 . . . . . . A 39 LEU HD1# . 18327 1 253 . 1 1 39 39 LEU HD12 H 1 0.7200 . . . . . . A 39 LEU HD1# . 18327 1 254 . 1 1 39 39 LEU HD13 H 1 0.7200 . . . . . . A 39 LEU HD1# . 18327 1 255 . 1 1 39 39 LEU HD21 H 1 0.9300 . . . . . . A 39 LEU HD2# . 18327 1 256 . 1 1 39 39 LEU HD22 H 1 0.9300 . . . . . . A 39 LEU HD2# . 18327 1 257 . 1 1 39 39 LEU HD23 H 1 0.9300 . . . . . . A 39 LEU HD2# . 18327 1 258 . 1 1 39 39 LEU CA C 13 55.4900 . . 1 . . . A 39 LEU CA . 18327 1 259 . 1 1 39 39 LEU CB C 13 43.7500 . . 1 . . . A 39 LEU CB . 18327 1 260 . 1 1 39 39 LEU CG C 13 27.1600 . . 1 . . . A 39 LEU CG . 18327 1 261 . 1 1 39 39 LEU CD1 C 13 22.3100 . . 2 . . . A 39 LEU CD1 . 18327 1 262 . 1 1 39 39 LEU CD2 C 13 25.4800 . . 2 . . . A 39 LEU CD2 . 18327 1 263 . 1 1 39 39 LEU N N 15 126.0000 . . 1 . . . A 39 LEU N . 18327 1 264 . 1 1 40 40 GLU HA H 1 7.8950 . . 1 . . . A 40 GLU HA . 18327 1 265 . 1 1 40 40 GLU HB2 H 1 1.9550 . . 2 . . . A 40 GLU HB2 . 18327 1 266 . 1 1 40 40 GLU HB3 H 1 2.1450 . . 2 . . . A 40 GLU HB3 . 18327 1 267 . 1 1 40 40 GLU HG2 H 1 1.2500 . . . . . . A 40 GLU HG# . 18327 1 268 . 1 1 40 40 GLU HG3 H 1 1.2500 . . . . . . A 40 GLU HG# . 18327 1 269 . 1 1 40 40 GLU N N 15 115.1000 . . 1 . . . A 40 GLU N . 18327 1 270 . 1 1 41 41 THR H H 1 8.1620 . . 1 . . . A 41 THR H . 18327 1 271 . 1 1 41 41 THR HA H 1 4.2700 . . 1 . . . A 41 THR HA . 18327 1 272 . 1 1 41 41 THR HB H 1 4.2500 . . 1 . . . A 41 THR HB . 18327 1 273 . 1 1 41 41 THR HG21 H 1 1.1200 . . . . . . A 41 THR HG2# . 18327 1 274 . 1 1 41 41 THR HG22 H 1 1.1200 . . . . . . A 41 THR HG2# . 18327 1 275 . 1 1 41 41 THR HG23 H 1 1.1200 . . . . . . A 41 THR HG2# . 18327 1 276 . 1 1 41 41 THR CA C 13 60.8900 . . 1 . . . A 41 THR CA . 18327 1 277 . 1 1 41 41 THR CB C 13 69.6500 . . 1 . . . A 41 THR CB . 18327 1 278 . 1 1 41 41 THR CG2 C 13 23.0600 . . 1 . . . A 41 THR CG2 . 18327 1 279 . 1 1 41 41 THR N N 15 116.4000 . . 1 . . . A 41 THR N . 18327 1 280 . 1 1 43 43 GLU H H 1 8.1080 . . 1 . . . A 43 GLU H . 18327 1 281 . 1 1 43 43 GLU HA H 1 4.2700 . . 1 . . . A 43 GLU HA . 18327 1 282 . 1 1 43 43 GLU HB2 H 1 1.6700 . . 2 . . . A 43 GLU HB2 . 18327 1 283 . 1 1 43 43 GLU HB3 H 1 1.9100 . . 2 . . . A 43 GLU HB3 . 18327 1 284 . 1 1 43 43 GLU HG2 H 1 2.0200 . . . . . . A 43 GLU HG# . 18327 1 285 . 1 1 43 43 GLU HG3 H 1 2.0200 . . . . . . A 43 GLU HG# . 18327 1 286 . 1 1 43 43 GLU CA C 13 57.3500 . . 1 . . . A 43 GLU CA . 18327 1 287 . 1 1 43 43 GLU CB C 13 26.7900 . . 1 . . . A 43 GLU CB . 18327 1 288 . 1 1 43 43 GLU CG C 13 33.6300 . . 1 . . . A 43 GLU CG . 18327 1 289 . 1 1 43 43 GLU N N 15 123.3000 . . 1 . . . A 43 GLU N . 18327 1 290 . 1 1 44 44 GLY HA2 H 1 3.6300 . . 2 . . . A 44 GLY HA2 . 18327 1 291 . 1 1 44 44 GLY HA3 H 1 3.8400 . . 2 . . . A 44 GLY HA3 . 18327 1 292 . 1 1 44 44 GLY CA C 13 45.4400 . . 1 . . . A 44 GLY CA . 18327 1 293 . 1 1 45 45 TRP H H 1 8.5900 . . 1 . . . A 45 TRP H . 18327 1 294 . 1 1 45 45 TRP HA H 1 4.6900 . . 1 . . . A 45 TRP HA . 18327 1 295 . 1 1 45 45 TRP N N 15 124.1000 . . 1 . . . A 45 TRP N . 18327 1 296 . 1 1 46 46 TYR HA H 1 5.6000 . . 1 . . . A 46 TYR HA . 18327 1 297 . 1 1 46 46 TYR HB2 H 1 1.8700 . . 2 . . . A 46 TYR HB2 . 18327 1 298 . 1 1 46 46 TYR HB3 H 1 2.5900 . . 2 . . . A 46 TYR HB3 . 18327 1 299 . 1 1 46 46 TYR CA C 13 54.0600 . . 1 . . . A 46 TYR CA . 18327 1 300 . 1 1 46 46 TYR CB C 13 42.0600 . . 1 . . . A 46 TYR CB . 18327 1 301 . 1 1 47 47 ARG H H 1 8.4950 . . 1 . . . A 47 ARG H . 18327 1 302 . 1 1 47 47 ARG HA H 1 5.0700 . . 1 . . . A 47 ARG HA . 18327 1 303 . 1 1 47 47 ARG HB2 H 1 1.5700 . . . . . . A 47 ARG HB# . 18327 1 304 . 1 1 47 47 ARG HB3 H 1 1.5700 . . . . . . A 47 ARG HB# . 18327 1 305 . 1 1 47 47 ARG HG2 H 1 1.3000 . . . . . . A 47 ARG HG# . 18327 1 306 . 1 1 47 47 ARG HG3 H 1 1.3000 . . . . . . A 47 ARG HG# . 18327 1 307 . 1 1 47 47 ARG CA C 13 54.0600 . . 1 . . . A 47 ARG CA . 18327 1 308 . 1 1 47 47 ARG CB C 13 33.2500 . . 1 . . . A 47 ARG CB . 18327 1 309 . 1 1 47 47 ARG CG C 13 27.7200 . . 1 . . . A 47 ARG CG . 18327 1 310 . 1 1 47 47 ARG N N 15 118.1000 . . 1 . . . A 47 ARG N . 18327 1 311 . 1 1 48 48 GLY H H 1 9.1830 . . 1 . . . A 48 GLY H . 18327 1 312 . 1 1 48 48 GLY HA2 H 1 3.9800 . . 2 . . . A 48 GLY HA2 . 18327 1 313 . 1 1 48 48 GLY HA3 H 1 5.0200 . . 2 . . . A 48 GLY HA3 . 18327 1 314 . 1 1 48 48 GLY CA C 13 46.5600 . . 1 . . . A 48 GLY CA . 18327 1 315 . 1 1 48 48 GLY N N 15 114.0000 . . 1 . . . A 48 GLY N . 18327 1 316 . 1 1 49 49 TYR H H 1 8.1990 . . 1 . . . A 49 TYR H . 18327 1 317 . 1 1 49 49 TYR HA H 1 5.3800 . . 1 . . . A 49 TYR HA . 18327 1 318 . 1 1 49 49 TYR HB2 H 1 3.1100 . . 2 . . . A 49 TYR HB2 . 18327 1 319 . 1 1 49 49 TYR HB3 H 1 3.2100 . . 2 . . . A 49 TYR HB3 . 18327 1 320 . 1 1 49 49 TYR CA C 13 55.1100 . . 1 . . . A 49 TYR CA . 18327 1 321 . 1 1 49 49 TYR CB C 13 40.7500 . . 1 . . . A 49 TYR CB . 18327 1 322 . 1 1 49 49 TYR N N 15 116.2000 . . 1 . . . A 49 TYR N . 18327 1 323 . 1 1 50 50 THR H H 1 9.4360 . . 1 . . . A 50 THR H . 18327 1 324 . 1 1 50 50 THR HA H 1 5.1200 . . 1 . . . A 50 THR HA . 18327 1 325 . 1 1 50 50 THR HB H 1 4.5000 . . 1 . . . A 50 THR HB . 18327 1 326 . 1 1 50 50 THR HG21 H 1 1.1600 . . . . . . A 50 THR HG2# . 18327 1 327 . 1 1 50 50 THR HG22 H 1 1.1600 . . . . . . A 50 THR HG2# . 18327 1 328 . 1 1 50 50 THR HG23 H 1 1.1600 . . . . . . A 50 THR HG2# . 18327 1 329 . 1 1 50 50 THR CA C 13 59.7700 . . 1 . . . A 50 THR CA . 18327 1 330 . 1 1 50 50 THR CB C 13 69.4600 . . 1 . . . A 50 THR CB . 18327 1 331 . 1 1 50 50 THR CG2 C 13 21.5700 . . 1 . . . A 50 THR CG2 . 18327 1 332 . 1 1 50 50 THR N N 15 112.2000 . . 1 . . . A 50 THR N . 18327 1 333 . 1 1 51 51 LEU H H 1 8.3130 . . 1 . . . A 51 LEU H . 18327 1 334 . 1 1 51 51 LEU HA H 1 4.2300 . . 1 . . . A 51 LEU HA . 18327 1 335 . 1 1 51 51 LEU HB2 H 1 1.7400 . . 2 . . . A 51 LEU HB2 . 18327 1 336 . 1 1 51 51 LEU HB3 H 1 1.7800 . . 2 . . . A 51 LEU HB3 . 18327 1 337 . 1 1 51 51 LEU HG H 1 1.7400 . . 1 . . . A 51 LEU HG . 18327 1 338 . 1 1 51 51 LEU HD11 H 1 0.9700 . . . . . . A 51 LEU HD1# . 18327 1 339 . 1 1 51 51 LEU HD12 H 1 0.9700 . . . . . . A 51 LEU HD1# . 18327 1 340 . 1 1 51 51 LEU HD13 H 1 0.9700 . . . . . . A 51 LEU HD1# . 18327 1 341 . 1 1 51 51 LEU HD21 H 1 1.0000 . . . . . . A 51 LEU HD2# . 18327 1 342 . 1 1 51 51 LEU HD22 H 1 1.0000 . . . . . . A 51 LEU HD2# . 18327 1 343 . 1 1 51 51 LEU HD23 H 1 1.0000 . . . . . . A 51 LEU HD2# . 18327 1 344 . 1 1 51 51 LEU CA C 13 56.7900 . . 1 . . . A 51 LEU CA . 18327 1 345 . 1 1 51 51 LEU CB C 13 40.0000 . . 1 . . . A 51 LEU CB . 18327 1 346 . 1 1 51 51 LEU CG C 13 28.4600 . . 1 . . . A 51 LEU CG . 18327 1 347 . 1 1 51 51 LEU CD1 C 13 23.4300 . . 2 . . . A 51 LEU CD1 . 18327 1 348 . 1 1 51 51 LEU CD2 C 13 24.9800 . . 2 . . . A 51 LEU CD2 . 18327 1 349 . 1 1 51 51 LEU N N 15 121.3000 . . 1 . . . A 51 LEU N . 18327 1 350 . 1 1 52 52 ARG H H 1 8.0530 . . 1 . . . A 52 ARG H . 18327 1 351 . 1 1 52 52 ARG HA H 1 4.2500 . . 1 . . . A 52 ARG HA . 18327 1 352 . 1 1 52 52 ARG HB2 H 1 1.8700 . . . . . . A 52 ARG HB# . 18327 1 353 . 1 1 52 52 ARG HB3 H 1 1.8700 . . . . . . A 52 ARG HB# . 18327 1 354 . 1 1 52 52 ARG HG2 H 1 1.6800 . . . . . . A 52 ARG HG# . 18327 1 355 . 1 1 52 52 ARG HG3 H 1 1.6800 . . . . . . A 52 ARG HG# . 18327 1 356 . 1 1 52 52 ARG HD2 H 1 3.2400 . . 2 . . . A 52 ARG HD2 . 18327 1 357 . 1 1 52 52 ARG HD3 H 1 3.2900 . . 2 . . . A 52 ARG HD3 . 18327 1 358 . 1 1 52 52 ARG CA C 13 57.3500 . . 1 . . . A 52 ARG CA . 18327 1 359 . 1 1 52 52 ARG CB C 13 30.5100 . . 1 . . . A 52 ARG CB . 18327 1 360 . 1 1 52 52 ARG CG C 13 27.5300 . . 1 . . . A 52 ARG CG . 18327 1 361 . 1 1 52 52 ARG CD C 13 43.0000 . . 1 . . . A 52 ARG CD . 18327 1 362 . 1 1 52 52 ARG N N 15 116.6000 . . 1 . . . A 52 ARG N . 18327 1 363 . 1 1 53 53 LYS H H 1 7.6550 . . 1 . . . A 53 LYS H . 18327 1 364 . 1 1 53 53 LYS HA H 1 4.6200 . . 1 . . . A 53 LYS HA . 18327 1 365 . 1 1 53 53 LYS HB2 H 1 1.6000 . . 2 . . . A 53 LYS HB2 . 18327 1 366 . 1 1 53 53 LYS HB3 H 1 1.9100 . . 2 . . . A 53 LYS HB3 . 18327 1 367 . 1 1 53 53 LYS HG2 H 1 1.3600 . . . . . . A 53 LYS HG# . 18327 1 368 . 1 1 53 53 LYS HG3 H 1 1.3600 . . . . . . A 53 LYS HG# . 18327 1 369 . 1 1 53 53 LYS HD2 H 1 1.6700 . . . . . . A 53 LYS HD# . 18327 1 370 . 1 1 53 53 LYS HD3 H 1 1.6700 . . . . . . A 53 LYS HD# . 18327 1 371 . 1 1 53 53 LYS HE2 H 1 2.9400 . . . . . . A 53 LYS HE# . 18327 1 372 . 1 1 53 53 LYS HE3 H 1 2.9400 . . . . . . A 53 LYS HE# . 18327 1 373 . 1 1 53 53 LYS CA C 13 54.6200 . . 1 . . . A 53 LYS CA . 18327 1 374 . 1 1 53 53 LYS CB C 13 32.3100 . . 1 . . . A 53 LYS CB . 18327 1 375 . 1 1 53 53 LYS CG C 13 25.1100 . . 1 . . . A 53 LYS CG . 18327 1 376 . 1 1 53 53 LYS CD C 13 29.0200 . . 1 . . . A 53 LYS CD . 18327 1 377 . 1 1 53 53 LYS CE C 13 41.6900 . . 1 . . . A 53 LYS CE . 18327 1 378 . 1 1 53 53 LYS N N 15 122.6000 . . 1 . . . A 53 LYS N . 18327 1 379 . 1 1 54 54 LYS H H 1 8.4990 . . 1 . . . A 54 LYS H . 18327 1 380 . 1 1 54 54 LYS HA H 1 4.0900 . . 1 . . . A 54 LYS HA . 18327 1 381 . 1 1 54 54 LYS HB2 H 1 1.5400 . . . . . . A 54 LYS HB# . 18327 1 382 . 1 1 54 54 LYS HB3 H 1 1.5400 . . . . . . A 54 LYS HB# . 18327 1 383 . 1 1 54 54 LYS HG2 H 1 1.3600 . . . . . . A 54 LYS HG# . 18327 1 384 . 1 1 54 54 LYS HG3 H 1 1.3600 . . . . . . A 54 LYS HG# . 18327 1 385 . 1 1 54 54 LYS HD2 H 1 1.5900 . . . . . . A 54 LYS HD# . 18327 1 386 . 1 1 54 54 LYS HD3 H 1 1.5900 . . . . . . A 54 LYS HD# . 18327 1 387 . 1 1 54 54 LYS HE2 H 1 2.7800 . . 2 . . . A 54 LYS HE2 . 18327 1 388 . 1 1 54 54 LYS HE3 H 1 2.8400 . . 2 . . . A 54 LYS HE3 . 18327 1 389 . 1 1 54 54 LYS CA C 13 58.4700 . . 1 . . . A 54 LYS CA . 18327 1 390 . 1 1 54 54 LYS CB C 13 32.1300 . . 1 . . . A 54 LYS CB . 18327 1 391 . 1 1 54 54 LYS CG C 13 25.2900 . . 1 . . . A 54 LYS CG . 18327 1 392 . 1 1 54 54 LYS CD C 13 29.2100 . . 1 . . . A 54 LYS CD . 18327 1 393 . 1 1 54 54 LYS CE C 13 41.9600 . . 1 . . . A 54 LYS CE . 18327 1 394 . 1 1 54 54 LYS N N 15 124.9000 . . 1 . . . A 54 LYS N . 18327 1 395 . 1 1 55 55 SER H H 1 7.8620 . . 1 . . . A 55 SER H . 18327 1 396 . 1 1 55 55 SER HA H 1 4.1400 . . 1 . . . A 55 SER HA . 18327 1 397 . 1 1 55 55 SER HB2 H 1 3.7900 . . 2 . . . A 55 SER HB2 . 18327 1 398 . 1 1 55 55 SER HB3 H 1 3.9800 . . 2 . . . A 55 SER HB3 . 18327 1 399 . 1 1 55 55 SER CA C 13 58.4700 . . 1 . . . A 55 SER CA . 18327 1 400 . 1 1 55 55 SER CB C 13 63.3100 . . 1 . . . A 55 SER CB . 18327 1 401 . 1 1 55 55 SER N N 15 110.1000 . . 1 . . . A 55 SER N . 18327 1 402 . 1 1 56 56 LYS H H 1 7.4810 . . 1 . . . A 56 LYS H . 18327 1 403 . 1 1 56 56 LYS HA H 1 4.7000 . . 1 . . . A 56 LYS HA . 18327 1 404 . 1 1 56 56 LYS HB2 H 1 1.6600 . . 2 . . . A 56 LYS HB2 . 18327 1 405 . 1 1 56 56 LYS HB3 H 1 1.9900 . . 2 . . . A 56 LYS HB3 . 18327 1 406 . 1 1 56 56 LYS HG2 H 1 1.4000 . . . . . . A 56 LYS HG# . 18327 1 407 . 1 1 56 56 LYS HG3 H 1 1.4000 . . . . . . A 56 LYS HG# . 18327 1 408 . 1 1 56 56 LYS HD2 H 1 1.7500 . . . . . . A 56 LYS HD# . 18327 1 409 . 1 1 56 56 LYS HD3 H 1 1.7500 . . . . . . A 56 LYS HD# . 18327 1 410 . 1 1 56 56 LYS HE2 H 1 2.9600 . . 2 . . . A 56 LYS HE2 . 18327 1 411 . 1 1 56 56 LYS HE3 H 1 3.0400 . . 2 . . . A 56 LYS HE3 . 18327 1 412 . 1 1 56 56 LYS CA C 13 54.8100 . . 1 . . . A 56 LYS CA . 18327 1 413 . 1 1 56 56 LYS CB C 13 33.2500 . . 1 . . . A 56 LYS CB . 18327 1 414 . 1 1 56 56 LYS CG C 13 24.9200 . . 1 . . . A 56 LYS CG . 18327 1 415 . 1 1 56 56 LYS CD C 13 29.0200 . . 1 . . . A 56 LYS CD . 18327 1 416 . 1 1 56 56 LYS CE C 13 41.6900 . . 1 . . . A 56 LYS CE . 18327 1 417 . 1 1 56 56 LYS N N 15 124.0000 . . 1 . . . A 56 LYS N . 18327 1 418 . 1 1 57 57 LYS H H 1 8.4750 . . 1 . . . A 57 LYS H . 18327 1 419 . 1 1 57 57 LYS HA H 1 5.3300 . . 1 . . . A 57 LYS HA . 18327 1 420 . 1 1 57 57 LYS HB2 H 1 1.7300 . . 2 . . . A 57 LYS HB2 . 18327 1 421 . 1 1 57 57 LYS HB3 H 1 1.8000 . . 2 . . . A 57 LYS HB3 . 18327 1 422 . 1 1 57 57 LYS HG2 H 1 1.4200 . . . . . . A 57 LYS HG# . 18327 1 423 . 1 1 57 57 LYS HG3 H 1 1.4200 . . . . . . A 57 LYS HG# . 18327 1 424 . 1 1 57 57 LYS HD2 H 1 1.6800 . . 2 . . . A 57 LYS HD2 . 18327 1 425 . 1 1 57 57 LYS HD3 H 1 1.7200 . . 2 . . . A 57 LYS HD3 . 18327 1 426 . 1 1 57 57 LYS HE2 H 1 2.9800 . . . . . . A 57 LYS HE# . 18327 1 427 . 1 1 57 57 LYS HE3 H 1 2.9800 . . . . . . A 57 LYS HE# . 18327 1 428 . 1 1 57 57 LYS CA C 13 54.6200 . . 1 . . . A 57 LYS CA . 18327 1 429 . 1 1 57 57 LYS CB C 13 34.2400 . . 1 . . . A 57 LYS CB . 18327 1 430 . 1 1 57 57 LYS CG C 13 24.5500 . . 1 . . . A 57 LYS CG . 18327 1 431 . 1 1 57 57 LYS CD C 13 29.5800 . . 1 . . . A 57 LYS CD . 18327 1 432 . 1 1 57 57 LYS CE C 13 41.6900 . . 1 . . . A 57 LYS CE . 18327 1 433 . 1 1 57 57 LYS N N 15 125.7000 . . 1 . . . A 57 LYS N . 18327 1 434 . 1 1 58 58 GLY H H 1 9.0730 . . 1 . . . A 58 GLY H . 18327 1 435 . 1 1 58 58 GLY HA2 H 1 3.9400 . . 2 . . . A 58 GLY HA2 . 18327 1 436 . 1 1 58 58 GLY HA3 H 1 4.3900 . . 2 . . . A 58 GLY HA3 . 18327 1 437 . 1 1 58 58 GLY CA C 13 45.6200 . . 1 . . . A 58 GLY CA . 18327 1 438 . 1 1 58 58 GLY N N 15 109.4000 . . 1 . . . A 58 GLY N . 18327 1 439 . 1 1 59 59 ILE H H 1 8.6280 . . 1 . . . A 59 ILE H . 18327 1 440 . 1 1 59 59 ILE HA H 1 6.0000 . . 1 . . . A 59 ILE HA . 18327 1 441 . 1 1 59 59 ILE HB H 1 1.9700 . . 1 . . . A 59 ILE HB . 18327 1 442 . 1 1 59 59 ILE HG12 H 1 0.9000 . . 2 . . . A 59 ILE HG12 . 18327 1 443 . 1 1 59 59 ILE HG13 H 1 1.4500 . . 2 . . . A 59 ILE HG13 . 18327 1 444 . 1 1 59 59 ILE HG21 H 1 0.7100 . . . . . . A 59 ILE HG2# . 18327 1 445 . 1 1 59 59 ILE HG22 H 1 0.7100 . . . . . . A 59 ILE HG2# . 18327 1 446 . 1 1 59 59 ILE HG23 H 1 0.7100 . . . . . . A 59 ILE HG2# . 18327 1 447 . 1 1 59 59 ILE HD11 H 1 0.3000 . . . . . . A 59 ILE HD1# . 18327 1 448 . 1 1 59 59 ILE HD12 H 1 0.3000 . . . . . . A 59 ILE HD1# . 18327 1 449 . 1 1 59 59 ILE HD13 H 1 0.3000 . . . . . . A 59 ILE HD1# . 18327 1 450 . 1 1 59 59 ILE CA C 13 59.5900 . . 1 . . . A 59 ILE CA . 18327 1 451 . 1 1 59 59 ILE CB C 13 41.1400 . . 1 . . . A 59 ILE CB . 18327 1 452 . 1 1 59 59 ILE CG1 C 13 26.4100 . . 1 . . . A 59 ILE CG1 . 18327 1 453 . 1 1 59 59 ILE CG2 C 13 18.0300 . . 1 . . . A 59 ILE CG2 . 18327 1 454 . 1 1 59 59 ILE CD1 C 13 13.1800 . . 1 . . . A 59 ILE CD1 . 18327 1 455 . 1 1 59 59 ILE N N 15 113.9000 . . 1 . . . A 59 ILE N . 18327 1 456 . 1 1 60 60 PHE H H 1 8.7240 . . 1 . . . A 60 PHE H . 18327 1 457 . 1 1 60 60 PHE HA H 1 5.1200 . . 1 . . . A 60 PHE HA . 18327 1 458 . 1 1 60 60 PHE HB2 H 1 2.6300 . . 2 . . . A 60 PHE HB2 . 18327 1 459 . 1 1 60 60 PHE HB3 H 1 3.5700 . . 2 . . . A 60 PHE HB3 . 18327 1 460 . 1 1 60 60 PHE CA C 13 54.0600 . . 1 . . . A 60 PHE CA . 18327 1 461 . 1 1 60 60 PHE CB C 13 37.1900 . . 1 . . . A 60 PHE CB . 18327 1 462 . 1 1 60 60 PHE N N 15 116.9000 . . 1 . . . A 60 PHE N . 18327 1 463 . 1 1 61 61 PRO HA H 1 3.4800 . . 1 . . . A 61 PRO HA . 18327 1 464 . 1 1 61 61 PRO HB2 H 1 1.1700 . . 2 . . . A 61 PRO HB2 . 18327 1 465 . 1 1 61 61 PRO HB3 H 1 1.2400 . . 2 . . . A 61 PRO HB3 . 18327 1 466 . 1 1 61 61 PRO HG2 H 1 0.8300 . . 2 . . . A 61 PRO HG2 . 18327 1 467 . 1 1 61 61 PRO HG3 H 1 0.4400 . . 2 . . . A 61 PRO HG3 . 18327 1 468 . 1 1 61 61 PRO HD2 H 1 2.3400 . . 2 . . . A 61 PRO HD2 . 18327 1 469 . 1 1 61 61 PRO HD3 H 1 2.6300 . . 2 . . . A 61 PRO HD3 . 18327 1 470 . 1 1 61 61 PRO CA C 13 62.2000 . . 1 . . . A 61 PRO CA . 18327 1 471 . 1 1 61 61 PRO CB C 13 31.1900 . . 1 . . . A 61 PRO CB . 18327 1 472 . 1 1 61 61 PRO CG C 13 27.3400 . . 1 . . . A 61 PRO CG . 18327 1 473 . 1 1 61 61 PRO CD C 13 50.1200 . . 1 . . . A 61 PRO CD . 18327 1 474 . 1 1 62 62 ALA H H 1 7.8980 . . 1 . . . A 62 ALA H . 18327 1 475 . 1 1 62 62 ALA HA H 1 3.7200 . . 1 . . . A 62 ALA HA . 18327 1 476 . 1 1 62 62 ALA HB1 H 1 0.4600 . . . . . . A 62 ALA HB# . 18327 1 477 . 1 1 62 62 ALA HB2 H 1 0.4600 . . . . . . A 62 ALA HB# . 18327 1 478 . 1 1 62 62 ALA HB3 H 1 0.4600 . . . . . . A 62 ALA HB# . 18327 1 479 . 1 1 62 62 ALA CA C 13 54.3700 . . 1 . . . A 62 ALA CA . 18327 1 480 . 1 1 62 62 ALA CB C 13 17.6500 . . 1 . . . A 62 ALA CB . 18327 1 481 . 1 1 62 62 ALA N N 15 124.6000 . . 1 . . . A 62 ALA N . 18327 1 482 . 1 1 63 63 SER H H 1 8.0300 . . 1 . . . A 63 SER H . 18327 1 483 . 1 1 63 63 SER HA H 1 4.2000 . . 1 . . . A 63 SER HA . 18327 1 484 . 1 1 63 63 SER HB2 H 1 3.7000 . . 2 . . . A 63 SER HB2 . 18327 1 485 . 1 1 63 63 SER HB3 H 1 3.8600 . . 2 . . . A 63 SER HB3 . 18327 1 486 . 1 1 63 63 SER CA C 13 59.4000 . . 1 . . . A 63 SER CA . 18327 1 487 . 1 1 63 63 SER CB C 13 62.3800 . . 1 . . . A 63 SER CB . 18327 1 488 . 1 1 63 63 SER N N 15 109.7000 . . 1 . . . A 63 SER N . 18327 1 489 . 1 1 64 64 TYR H H 1 7.1240 . . 1 . . . A 64 TYR H . 18327 1 490 . 1 1 64 64 TYR HA H 1 4.2600 . . 1 . . . A 64 TYR HA . 18327 1 491 . 1 1 64 64 TYR HB2 H 1 2.7400 . . 2 . . . A 64 TYR HB2 . 18327 1 492 . 1 1 64 64 TYR HB3 H 1 3.2000 . . 2 . . . A 64 TYR HB3 . 18327 1 493 . 1 1 64 64 TYR CA C 13 57.7200 . . 1 . . . A 64 TYR CA . 18327 1 494 . 1 1 64 64 TYR CB C 13 37.5600 . . 1 . . . A 64 TYR CB . 18327 1 495 . 1 1 64 64 TYR N N 15 120.3000 . . 1 . . . A 64 TYR N . 18327 1 496 . 1 1 65 65 ILE H H 1 7.6710 . . 1 . . . A 65 ILE H . 18327 1 497 . 1 1 65 65 ILE HA H 1 4.8300 . . 1 . . . A 65 ILE HA . 18327 1 498 . 1 1 65 65 ILE HB H 1 2.4000 . . 1 . . . A 65 ILE HB . 18327 1 499 . 1 1 65 65 ILE HG12 H 1 1.5300 . . 2 . . . A 65 ILE HG12 . 18327 1 500 . 1 1 65 65 ILE HG13 H 1 2.0300 . . 2 . . . A 65 ILE HG12 . 18327 1 501 . 1 1 65 65 ILE HG21 H 1 0.7800 . . . . . . A 65 ILE HG2# . 18327 1 502 . 1 1 65 65 ILE HG22 H 1 0.7800 . . . . . . A 65 ILE HG2# . 18327 1 503 . 1 1 65 65 ILE HG23 H 1 0.7800 . . . . . . A 65 ILE HG2# . 18327 1 504 . 1 1 65 65 ILE HD11 H 1 0.6400 . . . . . . A 65 ILE HD1# . 18327 1 505 . 1 1 65 65 ILE HD12 H 1 0.6400 . . . . . . A 65 ILE HD1# . 18327 1 506 . 1 1 65 65 ILE HD13 H 1 0.6400 . . . . . . A 65 ILE HD1# . 18327 1 507 . 1 1 65 65 ILE CA C 13 56.9800 . . 1 . . . A 65 ILE CA . 18327 1 508 . 1 1 65 65 ILE CB C 13 39.6300 . . 1 . . . A 65 ILE CB . 18327 1 509 . 1 1 65 65 ILE CG1 C 13 26.9700 . . 1 . . . A 65 ILE CG1 . 18327 1 510 . 1 1 65 65 ILE CG2 C 13 18.4000 . . 1 . . . A 65 ILE CG2 . 18327 1 511 . 1 1 65 65 ILE CD1 C 13 10.3900 . . 1 . . . A 65 ILE CD1 . 18327 1 512 . 1 1 65 65 ILE N N 15 118.0000 . . 1 . . . A 65 ILE N . 18327 1 513 . 1 1 66 66 HIS H H 1 9.1590 . . 1 . . . A 66 HIS H . 18327 1 514 . 1 1 66 66 HIS HA H 1 5.1300 . . 1 . . . A 66 HIS HA . 18327 1 515 . 1 1 66 66 HIS HB2 H 1 2.8900 . . 2 . . . A 66 HIS HB2 . 18327 1 516 . 1 1 66 66 HIS HB3 H 1 3.0500 . . 2 . . . A 66 HIS HB3 . 18327 1 517 . 1 1 66 66 HIS CA C 13 53.0600 . . 1 . . . A 66 HIS CA . 18327 1 518 . 1 1 66 66 HIS CB C 13 30.5100 . . 1 . . . A 66 HIS CB . 18327 1 519 . 1 1 66 66 HIS N N 15 124.5000 . . 1 . . . A 66 HIS N . 18327 1 520 . 1 1 67 67 LEU H H 1 8.9790 . . 1 . . . A 67 LEU H . 18327 1 521 . 1 1 67 67 LEU HA H 1 4.5600 . . 1 . . . A 67 LEU HA . 18327 1 522 . 1 1 67 67 LEU HB2 H 1 1.5000 . . 2 . . . A 67 LEU HB2 . 18327 1 523 . 1 1 67 67 LEU HB3 H 1 1.7900 . . 2 . . . A 67 LEU HB3 . 18327 1 524 . 1 1 67 67 LEU HG H 1 1.8000 . . 1 . . . A 67 LEU HG . 18327 1 525 . 1 1 67 67 LEU HD11 H 1 0.7000 . . . . . . A 67 LEU HD1# . 18327 1 526 . 1 1 67 67 LEU HD12 H 1 0.7000 . . . . . . A 67 LEU HD1# . 18327 1 527 . 1 1 67 67 LEU HD13 H 1 0.7000 . . . . . . A 67 LEU HD1# . 18327 1 528 . 1 1 67 67 LEU HD21 H 1 0.9700 . . . . . . A 67 LEU HD2# . 18327 1 529 . 1 1 67 67 LEU HD22 H 1 0.9700 . . . . . . A 67 LEU HD2# . 18327 1 530 . 1 1 67 67 LEU HD23 H 1 0.9700 . . . . . . A 67 LEU HD2# . 18327 1 531 . 1 1 67 67 LEU CA C 13 55.3000 . . 1 . . . A 67 LEU CA . 18327 1 532 . 1 1 67 67 LEU CB C 13 42.0600 . . 1 . . . A 67 LEU CB . 18327 1 533 . 1 1 67 67 LEU CG C 13 27.1600 . . 1 . . . A 67 LEU CG . 18327 1 534 . 1 1 67 67 LEU CD1 C 13 23.0600 . . 2 . . . A 67 LEU CD1 . 18327 1 535 . 1 1 67 67 LEU CD2 C 13 25.4800 . . 2 . . . A 67 LEU CD2 . 18327 1 536 . 1 1 67 67 LEU N N 15 127.4000 . . 1 . . . A 67 LEU N . 18327 1 537 . 1 1 68 68 LYS H H 1 8.4990 . . 1 . . . A 68 LYS H . 18327 1 538 . 1 1 68 68 LYS HA H 1 4.4900 . . 1 . . . A 68 LYS HA . 18327 1 539 . 1 1 68 68 LYS HB2 H 1 1.5500 . . 2 . . . A 68 LYS HB2 . 18327 1 540 . 1 1 68 68 LYS HB3 H 1 1.8200 . . 2 . . . A 68 LYS HB3 . 18327 1 541 . 1 1 68 68 LYS HG2 H 1 1.4000 . . . . . . A 68 LYS HG# . 18327 1 542 . 1 1 68 68 LYS HG3 H 1 1.4000 . . . . . . A 68 LYS HG# . 18327 1 543 . 1 1 68 68 LYS HD2 H 1 1.6500 . . . . . . A 68 LYS HD# . 18327 1 544 . 1 1 68 68 LYS HD3 H 1 1.6500 . . . . . . A 68 LYS HD# . 18327 1 545 . 1 1 68 68 LYS HE2 H 1 2.8600 . . . . . . A 68 LYS HE# . 18327 1 546 . 1 1 68 68 LYS HE3 H 1 2.8600 . . . . . . A 68 LYS HE# . 18327 1 547 . 1 1 68 68 LYS CA C 13 55.1100 . . 1 . . . A 68 LYS CA . 18327 1 548 . 1 1 68 68 LYS CB C 13 34.6100 . . 1 . . . A 68 LYS CB . 18327 1 549 . 1 1 68 68 LYS CG C 13 24.5500 . . 1 . . . A 68 LYS CG . 18327 1 550 . 1 1 68 68 LYS CD C 13 29.0200 . . 1 . . . A 68 LYS CD . 18327 1 551 . 1 1 68 68 LYS CE C 13 41.6900 . . 1 . . . A 68 LYS CE . 18327 1 552 . 1 1 68 68 LYS N N 15 121.9000 . . 1 . . . A 68 LYS N . 18327 1 553 . 1 1 69 69 GLU H H 1 8.5690 . . 1 . . . A 69 GLU H . 18327 1 554 . 1 1 69 69 GLU HA H 1 4.2900 . . 1 . . . A 69 GLU HA . 18327 1 555 . 1 1 69 69 GLU HB2 H 1 1.9500 . . 2 . . . A 69 GLU HB2 . 18327 1 556 . 1 1 69 69 GLU HB3 H 1 2.0500 . . 2 . . . A 69 GLU HB3 . 18327 1 557 . 1 1 69 69 GLU HG2 H 1 2.2800 . . . . . . A 69 GLU HG# . 18327 1 558 . 1 1 69 69 GLU HG3 H 1 2.2800 . . . . . . A 69 GLU HG# . 18327 1 559 . 1 1 69 69 GLU CA C 13 56.6100 . . 1 . . . A 69 GLU CA . 18327 1 560 . 1 1 69 69 GLU CB C 13 30.3300 . . 1 . . . A 69 GLU CB . 18327 1 561 . 1 1 69 69 GLU CG C 13 36.2900 . . 1 . . . A 69 GLU CG . 18327 1 562 . 1 1 69 69 GLU N N 15 122.1000 . . 1 . . . A 69 GLU N . 18327 1 563 . 1 1 70 70 ALA H H 1 8.1810 . . 1 . . . A 70 ALA H . 18327 1 564 . 1 1 70 70 ALA HA H 1 4.2100 . . 1 . . . A 70 ALA HA . 18327 1 565 . 1 1 70 70 ALA HB1 H 1 1.2800 . . . . . . A 70 ALA HB# . 18327 1 566 . 1 1 70 70 ALA HB2 H 1 1.2800 . . . . . . A 70 ALA HB# . 18327 1 567 . 1 1 70 70 ALA HB3 H 1 1.2800 . . . . . . A 70 ALA HB# . 18327 1 568 . 1 1 70 70 ALA CA C 13 51.8100 . . 1 . . . A 70 ALA CA . 18327 1 569 . 1 1 70 70 ALA CB C 13 19.7000 . . 1 . . . A 70 ALA CB . 18327 1 570 . 1 1 70 70 ALA N N 15 123.3000 . . 1 . . . A 70 ALA N . 18327 1 571 . 1 1 71 71 ILE H H 1 7.7890 . . 1 . . . A 71 ILE H . 18327 1 572 . 1 1 71 71 ILE HA H 1 4.0700 . . 1 . . . A 71 ILE HA . 18327 1 573 . 1 1 71 71 ILE HB H 1 1.6500 . . 1 . . . A 71 ILE HB . 18327 1 574 . 1 1 71 71 ILE HG12 H 1 0.9800 . . 2 . . . A 71 ILE HG12 . 18327 1 575 . 1 1 71 71 ILE HG13 H 1 1.2800 . . 2 . . . A 71 ILE HG13 . 18327 1 576 . 1 1 71 71 ILE HG21 H 1 0.7300 . . . . . . A 71 ILE HG2# . 18327 1 577 . 1 1 71 71 ILE HG22 H 1 0.7300 . . . . . . A 71 ILE HG2# . 18327 1 578 . 1 1 71 71 ILE HG23 H 1 0.7300 . . . . . . A 71 ILE HG2# . 18327 1 579 . 1 1 71 71 ILE HD11 H 1 0.7700 . . . . . . A 71 ILE HD1# . 18327 1 580 . 1 1 71 71 ILE HD12 H 1 0.7700 . . . . . . A 71 ILE HD1# . 18327 1 581 . 1 1 71 71 ILE HD13 H 1 0.7700 . . . . . . A 71 ILE HD1# . 18327 1 582 . 1 1 71 71 ILE CA C 13 60.3300 . . 1 . . . A 71 ILE CA . 18327 1 583 . 1 1 71 71 ILE CB C 13 38.6900 . . 1 . . . A 71 ILE CB . 18327 1 584 . 1 1 71 71 ILE CG1 C 13 27.1600 . . 1 . . . A 71 ILE CG1 . 18327 1 585 . 1 1 71 71 ILE CG2 C 13 17.4700 . . 1 . . . A 71 ILE CG2 . 18327 1 586 . 1 1 71 71 ILE CD1 C 13 12.9900 . . 1 . . . A 71 ILE CD1 . 18327 1 587 . 1 1 71 71 ILE N N 15 120.0000 . . 1 . . . A 71 ILE N . 18327 1 588 . 1 1 72 72 VAL H H 1 8.0890 . . 1 . . . A 72 VAL H . 18327 1 589 . 1 1 72 72 VAL HA H 1 4.0700 . . 1 . . . A 72 VAL HA . 18327 1 590 . 1 1 72 72 VAL HB H 1 1.9800 . . 1 . . . A 72 VAL HB . 18327 1 591 . 1 1 72 72 VAL HG11 H 1 0.8600 . . . . . . A 72 VAL HG1# . 18327 1 592 . 1 1 72 72 VAL HG12 H 1 0.8600 . . . . . . A 72 VAL HG1# . 18327 1 593 . 1 1 72 72 VAL HG13 H 1 0.8600 . . . . . . A 72 VAL HG1# . 18327 1 594 . 1 1 72 72 VAL HG21 H 1 0.8800 . . . . . . A 72 VAL HG2# . 18327 1 595 . 1 1 72 72 VAL HG22 H 1 0.8800 . . . . . . A 72 VAL HG2# . 18327 1 596 . 1 1 72 72 VAL HG23 H 1 0.8800 . . . . . . A 72 VAL HG2# . 18327 1 597 . 1 1 72 72 VAL CA C 13 61.6400 . . 1 . . . A 72 VAL CA . 18327 1 598 . 1 1 72 72 VAL CB C 13 32.6900 . . 1 . . . A 72 VAL CB . 18327 1 599 . 1 1 72 72 VAL CG1 C 13 20.6400 . . 2 . . . A 72 VAL CG1 . 18327 1 600 . 1 1 72 72 VAL CG2 C 13 21.1900 . . 2 . . . A 72 VAL CG2 . 18327 1 601 . 1 1 72 72 VAL N N 15 124.4000 . . 1 . . . A 72 VAL N . 18327 1 602 . 1 1 73 73 GLU H H 1 8.4640 . . 1 . . . A 73 GLU H . 18327 1 603 . 1 1 73 73 GLU HA H 1 4.3000 . . 1 . . . A 73 GLU HA . 18327 1 604 . 1 1 73 73 GLU HB2 H 1 1.9400 . . 2 . . . A 73 GLU HB2 . 18327 1 605 . 1 1 73 73 GLU HB3 H 1 2.0500 . . 2 . . . A 73 GLU HB3 . 18327 1 606 . 1 1 73 73 GLU HG2 H 1 2.2300 . . . . . . A 73 GLU HG# . 18327 1 607 . 1 1 73 73 GLU HG3 H 1 2.2300 . . . . . . A 73 GLU HG# . 18327 1 608 . 1 1 73 73 GLU CA C 13 56.6100 . . 1 . . . A 73 GLU CA . 18327 1 609 . 1 1 73 73 GLU CB C 13 30.7100 . . 1 . . . A 73 GLU CB . 18327 1 610 . 1 1 73 73 GLU CG C 13 36.2500 . . 1 . . . A 73 GLU CG . 18327 1 611 . 1 1 73 73 GLU N N 15 125.9400 . . 1 . . . A 73 GLU N . 18327 1 612 . 1 1 74 74 GLY H H 1 7.9790 . . 1 . . . A 74 GLY H . 18327 1 613 . 1 1 74 74 GLY HA2 H 1 3.7700 . . . . . . A 74 GLY HA# . 18327 1 614 . 1 1 74 74 GLY HA3 H 1 3.7700 . . . . . . A 74 GLY HA# . 18327 1 615 . 1 1 74 74 GLY CA C 13 45.8100 . . 1 . . . A 74 GLY CA . 18327 1 616 . 1 1 74 74 GLY N N 15 116.6000 . . 1 . . . A 74 GLY N . 18327 1 stop_ save_