data_16219 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16219 _Entry.Title ; Solution structure of SH3 domain of PTK6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-03-18 _Entry.Accession_date 2009-03-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Weontae Lee . . . 16219 2 Sunggeon Ko . . . 16219 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16219 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 16219 '15N chemical shifts' 72 16219 '1H chemical shifts' 440 16219 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 3 . . 2009-11-13 2009-03-18 update BMRB 'edit assembly name' 16219 2 . . 2009-11-13 2009-03-18 original author 'complete entry citation' 16219 1 . . 2009-10-16 2009-03-18 original author 'original release' 16219 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KGT 'BMRB Entry Tracking System' 16219 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16219 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19401189 _Citation.Full_citation . _Citation.Title 'Structural basis of the auto-inhibition mechanism of nonreceptor tyrosine kinase PTK6.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full 'Biochemical and biophysical research communications' _Citation.Journal_volume 384 _Citation.Journal_issue 2 _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 236 _Citation.Page_last 242 _Citation.Year 2009 _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 Sunggeon Ko . . . 16219 1 2 Kyo-Eun Ahn . . . 16219 1 3 Young-Min Lee . . . 16219 1 4 Hee-Chul Ahn . . . 16219 1 5 Weontae Lee . . . 16219 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16219 _Assembly.ID 1 _Assembly.Name PTK6-SH3 _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 SH_domain 1 $SH_domain A . yes native no no . . . 16219 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH_domain _Entity.Sf_category entity _Entity.Sf_framecode SH_domain _Entity.Entry_ID 16219 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH_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 ; MVSRDQAHLGPKYVGLWDFK SRTDEELSFRAGDVFHVARK EEQWWWATLLDEAGGAVAQG YVPHNYLAERET ; _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 72 _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 8334.291 _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 PDB 2KGT . "Solution Structure Of Sh3 Domain Of Ptk6" . . . . . 100.00 72 100.00 100.00 9.32e-45 . . . . 16219 1 2 no DBJ BAG37660 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 451 100.00 100.00 5.40e-42 . . . . 16219 1 3 no DBJ BAG63163 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 134 100.00 100.00 1.15e-44 . . . . 16219 1 4 no DBJ BAI45737 . "PTK6 protein tyrosine kinase 6 [synthetic construct]" . . . . . 100.00 451 100.00 100.00 5.40e-42 . . . . 16219 1 5 no EMBL CAA55295 . "tyrosine kinase [Homo sapiens]" . . . . . 100.00 451 100.00 100.00 5.40e-42 . . . . 16219 1 6 no GB AAC34935 . "non-receptor type protein tyrosine kinase [Homo sapiens]" . . . . . 100.00 451 100.00 100.00 5.40e-42 . . . . 16219 1 7 no GB AAH35843 . "PTK6 protein tyrosine kinase 6 [Homo sapiens]" . . . . . 100.00 451 100.00 100.00 5.40e-42 . . . . 16219 1 8 no GB EAW75262 . "PTK6 protein tyrosine kinase 6, isoform CRA_a [Homo sapiens]" . . . . . 100.00 521 100.00 100.00 1.22e-41 . . . . 16219 1 9 no GB EAW75263 . "PTK6 protein tyrosine kinase 6, isoform CRA_b [Homo sapiens]" . . . . . 100.00 517 100.00 100.00 1.35e-41 . . . . 16219 1 10 no GB EHH19516 . "Protein-tyrosine kinase 6 [Macaca mulatta]" . . . . . 100.00 451 97.22 100.00 1.11e-40 . . . . 16219 1 11 no REF NP_001243287 . "protein-tyrosine kinase 6 isoform 2 [Homo sapiens]" . . . . . 100.00 134 100.00 100.00 2.89e-45 . . . . 16219 1 12 no REF NP_005966 . "protein-tyrosine kinase 6 isoform 1 [Homo sapiens]" . . . . . 100.00 451 100.00 100.00 5.40e-42 . . . . 16219 1 13 no REF XP_003280201 . "PREDICTED: protein-tyrosine kinase 6 isoform X1 [Nomascus leucogenys]" . . . . . 100.00 451 97.22 100.00 9.14e-41 . . . . 16219 1 14 no REF XP_003809959 . "PREDICTED: protein-tyrosine kinase 6 isoform X1 [Pan paniscus]" . . . . . 100.00 451 98.61 98.61 6.12e-41 . . . . 16219 1 15 no REF XP_003904548 . "PREDICTED: protein-tyrosine kinase 6 isoform X1 [Papio anubis]" . . . . . 100.00 451 97.22 100.00 1.12e-40 . . . . 16219 1 16 no SP Q13882 . "RecName: Full=Protein-tyrosine kinase 6; AltName: Full=Breast tumor kinase; AltName: Full=Tyrosine-protein kinase BRK" . . . . . 100.00 451 100.00 100.00 5.40e-42 . . . . 16219 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 . 16219 1 2 . VAL . 16219 1 3 . SER . 16219 1 4 . ARG . 16219 1 5 . ASP . 16219 1 6 . GLN . 16219 1 7 . ALA . 16219 1 8 . HIS . 16219 1 9 . LEU . 16219 1 10 . GLY . 16219 1 11 . PRO . 16219 1 12 . LYS . 16219 1 13 . TYR . 16219 1 14 . VAL . 16219 1 15 . GLY . 16219 1 16 . LEU . 16219 1 17 . TRP . 16219 1 18 . ASP . 16219 1 19 . PHE . 16219 1 20 . LYS . 16219 1 21 . SER . 16219 1 22 . ARG . 16219 1 23 . THR . 16219 1 24 . ASP . 16219 1 25 . GLU . 16219 1 26 . GLU . 16219 1 27 . LEU . 16219 1 28 . SER . 16219 1 29 . PHE . 16219 1 30 . ARG . 16219 1 31 . ALA . 16219 1 32 . GLY . 16219 1 33 . ASP . 16219 1 34 . VAL . 16219 1 35 . PHE . 16219 1 36 . HIS . 16219 1 37 . VAL . 16219 1 38 . ALA . 16219 1 39 . ARG . 16219 1 40 . LYS . 16219 1 41 . GLU . 16219 1 42 . GLU . 16219 1 43 . GLN . 16219 1 44 . TRP . 16219 1 45 . TRP . 16219 1 46 . TRP . 16219 1 47 . ALA . 16219 1 48 . THR . 16219 1 49 . LEU . 16219 1 50 . LEU . 16219 1 51 . ASP . 16219 1 52 . GLU . 16219 1 53 . ALA . 16219 1 54 . GLY . 16219 1 55 . GLY . 16219 1 56 . ALA . 16219 1 57 . VAL . 16219 1 58 . ALA . 16219 1 59 . GLN . 16219 1 60 . GLY . 16219 1 61 . TYR . 16219 1 62 . VAL . 16219 1 63 . PRO . 16219 1 64 . HIS . 16219 1 65 . ASN . 16219 1 66 . TYR . 16219 1 67 . LEU . 16219 1 68 . ALA . 16219 1 69 . GLU . 16219 1 70 . ARG . 16219 1 71 . GLU . 16219 1 72 . THR . 16219 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 16219 1 . VAL 2 2 16219 1 . SER 3 3 16219 1 . ARG 4 4 16219 1 . ASP 5 5 16219 1 . GLN 6 6 16219 1 . ALA 7 7 16219 1 . HIS 8 8 16219 1 . LEU 9 9 16219 1 . GLY 10 10 16219 1 . PRO 11 11 16219 1 . LYS 12 12 16219 1 . TYR 13 13 16219 1 . VAL 14 14 16219 1 . GLY 15 15 16219 1 . LEU 16 16 16219 1 . TRP 17 17 16219 1 . ASP 18 18 16219 1 . PHE 19 19 16219 1 . LYS 20 20 16219 1 . SER 21 21 16219 1 . ARG 22 22 16219 1 . THR 23 23 16219 1 . ASP 24 24 16219 1 . GLU 25 25 16219 1 . GLU 26 26 16219 1 . LEU 27 27 16219 1 . SER 28 28 16219 1 . PHE 29 29 16219 1 . ARG 30 30 16219 1 . ALA 31 31 16219 1 . GLY 32 32 16219 1 . ASP 33 33 16219 1 . VAL 34 34 16219 1 . PHE 35 35 16219 1 . HIS 36 36 16219 1 . VAL 37 37 16219 1 . ALA 38 38 16219 1 . ARG 39 39 16219 1 . LYS 40 40 16219 1 . GLU 41 41 16219 1 . GLU 42 42 16219 1 . GLN 43 43 16219 1 . TRP 44 44 16219 1 . TRP 45 45 16219 1 . TRP 46 46 16219 1 . ALA 47 47 16219 1 . THR 48 48 16219 1 . LEU 49 49 16219 1 . LEU 50 50 16219 1 . ASP 51 51 16219 1 . GLU 52 52 16219 1 . ALA 53 53 16219 1 . GLY 54 54 16219 1 . GLY 55 55 16219 1 . ALA 56 56 16219 1 . VAL 57 57 16219 1 . ALA 58 58 16219 1 . GLN 59 59 16219 1 . GLY 60 60 16219 1 . TYR 61 61 16219 1 . VAL 62 62 16219 1 . PRO 63 63 16219 1 . HIS 64 64 16219 1 . ASN 65 65 16219 1 . TYR 66 66 16219 1 . LEU 67 67 16219 1 . ALA 68 68 16219 1 . GLU 69 69 16219 1 . ARG 70 70 16219 1 . GLU 71 71 16219 1 . THR 72 72 16219 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 16219 _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 $SH_domain . 562 plasmid . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . . . . . . 16219 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 16219 _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 $SH_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX4T-1 . . . . . . 16219 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16219 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 15N-labeled _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 'SH domain' '[U-99% 15N]' . . 1 $SH_domain . . 0.2 . . mM . . . . 16219 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16219 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16219 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16219 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 13C/15N-labeled _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 'SH domain' '[U-99% 13C; U-99% 15N]' . . 1 $SH_domain . . 0.2 . . mM . . . . 16219 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16219 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16219 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16219 _Sample_condition_list.ID 1 _Sample_condition_list.Details '25mM HEPES, 100mM NaCl, pH 7.0' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 16219 1 pH 7 . pH 16219 1 pressure 1 . atm 16219 1 temperature 298 . K 16219 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16219 _Software.ID 1 _Software.Name CYANA _Software.Version 2.2.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P.GUNTERT ET AL.' . . 16219 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16219 1 'structure solution' 16219 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16219 _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' . . 16219 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16219 2 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 16219 _Software.ID 3 _Software.Name AutoAssign _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 16219 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16219 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16219 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16219 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16219 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16219 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16219 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16219 5 'peak picking' 16219 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16219 _Software.ID 6 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16219 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure analysis' 16219 6 stop_ save_ save_PyMol _Software.Sf_category software _Software.Sf_framecode PyMol _Software.Entry_ID 16219 _Software.ID 7 _Software.Name PyMol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'DeLano Scientific LLC.' . . 16219 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16219 7 'structure analysis' 16219 7 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 16219 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with Cryo-probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_Spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Spectrometer_2 _NMR_spectrometer.Entry_ID 16219 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'equipped with Cryo-probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 16219 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 Spectrometer_1 Bruker DRX . 500 'equipped with Cryo-probe' . . 16219 1 2 Spectrometer_2 Varian INOVA . 900 'equipped with cold-probe' . . 16219 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 16219 _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 HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Spectrometer_1 . . . . . . . . . . . . . . . . 16219 1 2 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Spectrometer_1 . . . . . . . . . . . . . . . . 16219 1 3 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Spectrometer_1 . . . . . . . . . . . . . . . . 16219 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Spectrometer_1 . . . . . . . . . . . . . . . . 16219 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Spectrometer_1 . . . . . . . . . . . . . . . . 16219 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $Spectrometer_2 . . . . . . . . . . . . . . . . 16219 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $Spectrometer_2 . . . . . . . . . . . . . . . . 16219 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $Spectrometer_2 . . . . . . . . . . . . . . . . 16219 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $Spectrometer_2 . . . . . . . . . . . . . . . . 16219 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 16219 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16219 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16219 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16219 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_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16219 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 6 '3D HCCH-TOCSY' . . . 16219 1 8 '3D 1H-13C NOESY' . . . 16219 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 $CYANA . . 16219 1 5 $SPARKY . . 16219 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 1 1 MET HA H 1 4.471 0.020 . 1 . . . . 1 MET HA . 16219 1 2 . 1 1 1 1 MET HB2 H 1 1.968 0.020 . 2 . . . . 1 MET HB2 . 16219 1 3 . 1 1 1 1 MET HB3 H 1 1.968 0.020 . 2 . . . . 1 MET HB3 . 16219 1 4 . 1 1 1 1 MET C C 13 176.126 0.400 . 1 . . . . 1 MET C . 16219 1 5 . 1 1 1 1 MET CA C 13 55.645 0.400 . 1 . . . . 1 MET CA . 16219 1 6 . 1 1 1 1 MET CB C 13 33.329 0.400 . 1 . . . . 1 MET CB . 16219 1 7 . 1 1 2 2 VAL H H 1 8.283 0.020 . 1 . . . . 2 VAL H . 16219 1 8 . 1 1 2 2 VAL HA H 1 4.105 0.020 . 1 . . . . 2 VAL HA . 16219 1 9 . 1 1 2 2 VAL HB H 1 1.992 0.020 . 1 . . . . 2 VAL HB . 16219 1 10 . 1 1 2 2 VAL HG21 H 1 0.865 0.020 . 2 . . . . 2 VAL HG2 . 16219 1 11 . 1 1 2 2 VAL HG22 H 1 0.865 0.020 . 2 . . . . 2 VAL HG2 . 16219 1 12 . 1 1 2 2 VAL HG23 H 1 0.865 0.020 . 2 . . . . 2 VAL HG2 . 16219 1 13 . 1 1 2 2 VAL C C 13 175.925 0.400 . 1 . . . . 2 VAL C . 16219 1 14 . 1 1 2 2 VAL CA C 13 62.307 0.400 . 1 . . . . 2 VAL CA . 16219 1 15 . 1 1 2 2 VAL CB C 13 32.896 0.400 . 1 . . . . 2 VAL CB . 16219 1 16 . 1 1 2 2 VAL CG2 C 13 20.841 0.400 . 1 . . . . 2 VAL CG2 . 16219 1 17 . 1 1 2 2 VAL N N 15 122.223 0.400 . 1 . . . . 2 VAL N . 16219 1 18 . 1 1 3 3 SER H H 1 8.378 0.020 . 1 . . . . 3 SER H . 16219 1 19 . 1 1 3 3 SER HA H 1 4.402 0.020 . 1 . . . . 3 SER HA . 16219 1 20 . 1 1 3 3 SER HB2 H 1 3.828 0.020 . 2 . . . . 3 SER HB2 . 16219 1 21 . 1 1 3 3 SER HB3 H 1 3.781 0.020 . 2 . . . . 3 SER HB3 . 16219 1 22 . 1 1 3 3 SER C C 13 176.116 0.400 . 1 . . . . 3 SER C . 16219 1 23 . 1 1 3 3 SER CA C 13 58.195 0.400 . 1 . . . . 3 SER CA . 16219 1 24 . 1 1 3 3 SER CB C 13 63.907 0.400 . 1 . . . . 3 SER CB . 16219 1 25 . 1 1 3 3 SER N N 15 120.116 0.400 . 1 . . . . 3 SER N . 16219 1 26 . 1 1 4 4 ARG H H 1 8.457 0.020 . 1 . . . . 4 ARG H . 16219 1 27 . 1 1 4 4 ARG HA H 1 4.280 0.020 . 1 . . . . 4 ARG HA . 16219 1 28 . 1 1 4 4 ARG HB2 H 1 1.813 0.020 . 2 . . . . 4 ARG HB2 . 16219 1 29 . 1 1 4 4 ARG HB3 H 1 1.720 0.020 . 2 . . . . 4 ARG HB3 . 16219 1 30 . 1 1 4 4 ARG HD2 H 1 3.130 0.020 . 2 . . . . 4 ARG HD2 . 16219 1 31 . 1 1 4 4 ARG HD3 H 1 3.130 0.020 . 2 . . . . 4 ARG HD3 . 16219 1 32 . 1 1 4 4 ARG HG2 H 1 1.576 0.020 . 2 . . . . 4 ARG HG2 . 16219 1 33 . 1 1 4 4 ARG HG3 H 1 1.576 0.020 . 2 . . . . 4 ARG HG3 . 16219 1 34 . 1 1 4 4 ARG C C 13 176.153 0.400 . 1 . . . . 4 ARG C . 16219 1 35 . 1 1 4 4 ARG CA C 13 56.649 0.400 . 1 . . . . 4 ARG CA . 16219 1 36 . 1 1 4 4 ARG CB C 13 30.812 0.400 . 1 . . . . 4 ARG CB . 16219 1 37 . 1 1 4 4 ARG CG C 13 27.129 0.400 . 1 . . . . 4 ARG CG . 16219 1 38 . 1 1 4 4 ARG N N 15 123.580 0.400 . 1 . . . . 4 ARG N . 16219 1 39 . 1 1 5 5 ASP H H 1 8.259 0.020 . 1 . . . . 5 ASP H . 16219 1 40 . 1 1 5 5 ASP HA H 1 4.502 0.020 . 1 . . . . 5 ASP HA . 16219 1 41 . 1 1 5 5 ASP HB2 H 1 2.639 0.020 . 2 . . . . 5 ASP HB2 . 16219 1 42 . 1 1 5 5 ASP HB3 H 1 2.557 0.020 . 2 . . . . 5 ASP HB3 . 16219 1 43 . 1 1 5 5 ASP C C 13 176.280 0.400 . 1 . . . . 5 ASP C . 16219 1 44 . 1 1 5 5 ASP CA C 13 54.696 0.400 . 1 . . . . 5 ASP CA . 16219 1 45 . 1 1 5 5 ASP CB C 13 41.152 0.400 . 1 . . . . 5 ASP CB . 16219 1 46 . 1 1 5 5 ASP N N 15 120.583 0.400 . 1 . . . . 5 ASP N . 16219 1 47 . 1 1 6 6 GLN H H 1 8.151 0.020 . 1 . . . . 6 GLN H . 16219 1 48 . 1 1 6 6 GLN HA H 1 4.219 0.020 . 1 . . . . 6 GLN HA . 16219 1 49 . 1 1 6 6 GLN HB2 H 1 2.053 0.020 . 2 . . . . 6 GLN HB2 . 16219 1 50 . 1 1 6 6 GLN HB3 H 1 1.887 0.020 . 2 . . . . 6 GLN HB3 . 16219 1 51 . 1 1 6 6 GLN HG2 H 1 2.274 0.020 . 2 . . . . 6 GLN HG2 . 16219 1 52 . 1 1 6 6 GLN HG3 H 1 2.274 0.020 . 2 . . . . 6 GLN HG3 . 16219 1 53 . 1 1 6 6 GLN C C 13 175.945 0.400 . 1 . . . . 6 GLN C . 16219 1 54 . 1 1 6 6 GLN CA C 13 55.989 0.400 . 1 . . . . 6 GLN CA . 16219 1 55 . 1 1 6 6 GLN CB C 13 29.420 0.400 . 1 . . . . 6 GLN CB . 16219 1 56 . 1 1 6 6 GLN CG C 13 33.939 0.400 . 1 . . . . 6 GLN CG . 16219 1 57 . 1 1 6 6 GLN N N 15 120.218 0.400 . 1 . . . . 6 GLN N . 16219 1 58 . 1 1 7 7 ALA H H 1 8.170 0.020 . 1 . . . . 7 ALA H . 16219 1 59 . 1 1 7 7 ALA HA H 1 4.123 0.020 . 1 . . . . 7 ALA HA . 16219 1 60 . 1 1 7 7 ALA HB1 H 1 1.272 0.020 . 1 . . . . 7 ALA HB . 16219 1 61 . 1 1 7 7 ALA HB2 H 1 1.272 0.020 . 1 . . . . 7 ALA HB . 16219 1 62 . 1 1 7 7 ALA HB3 H 1 1.272 0.020 . 1 . . . . 7 ALA HB . 16219 1 63 . 1 1 7 7 ALA C C 13 177.574 0.400 . 1 . . . . 7 ALA C . 16219 1 64 . 1 1 7 7 ALA CA C 13 53.165 0.400 . 1 . . . . 7 ALA CA . 16219 1 65 . 1 1 7 7 ALA CB C 13 19.115 0.400 . 1 . . . . 7 ALA CB . 16219 1 66 . 1 1 7 7 ALA N N 15 124.285 0.400 . 1 . . . . 7 ALA N . 16219 1 67 . 1 1 8 8 HIS H H 1 8.114 0.020 . 1 . . . . 8 HIS H . 16219 1 68 . 1 1 8 8 HIS HA H 1 4.454 0.020 . 1 . . . . 8 HIS HA . 16219 1 69 . 1 1 8 8 HIS HB2 H 1 2.948 0.020 . 2 . . . . 8 HIS HB2 . 16219 1 70 . 1 1 8 8 HIS HB3 H 1 2.948 0.020 . 2 . . . . 8 HIS HB3 . 16219 1 71 . 1 1 8 8 HIS C C 13 175.313 0.400 . 1 . . . . 8 HIS C . 16219 1 72 . 1 1 8 8 HIS CA C 13 56.289 0.400 . 1 . . . . 8 HIS CA . 16219 1 73 . 1 1 8 8 HIS CB C 13 30.279 0.400 . 1 . . . . 8 HIS CB . 16219 1 74 . 1 1 8 8 HIS N N 15 117.607 0.400 . 1 . . . . 8 HIS N . 16219 1 75 . 1 1 9 9 LEU H H 1 7.948 0.020 . 1 . . . . 9 LEU H . 16219 1 76 . 1 1 9 9 LEU HA H 1 4.181 0.020 . 1 . . . . 9 LEU HA . 16219 1 77 . 1 1 9 9 LEU HB2 H 1 1.450 0.020 . 2 . . . . 9 LEU HB2 . 16219 1 78 . 1 1 9 9 LEU HB3 H 1 1.245 0.020 . 2 . . . . 9 LEU HB3 . 16219 1 79 . 1 1 9 9 LEU HD11 H 1 0.744 0.020 . 2 . . . . 9 LEU HD1 . 16219 1 80 . 1 1 9 9 LEU HD12 H 1 0.744 0.020 . 2 . . . . 9 LEU HD1 . 16219 1 81 . 1 1 9 9 LEU HD13 H 1 0.744 0.020 . 2 . . . . 9 LEU HD1 . 16219 1 82 . 1 1 9 9 LEU HD21 H 1 0.687 0.020 . 2 . . . . 9 LEU HD2 . 16219 1 83 . 1 1 9 9 LEU HD22 H 1 0.687 0.020 . 2 . . . . 9 LEU HD2 . 16219 1 84 . 1 1 9 9 LEU HD23 H 1 0.687 0.020 . 2 . . . . 9 LEU HD2 . 16219 1 85 . 1 1 9 9 LEU HG H 1 1.307 0.020 . 1 . . . . 9 LEU HG . 16219 1 86 . 1 1 9 9 LEU C C 13 177.352 0.400 . 1 . . . . 9 LEU C . 16219 1 87 . 1 1 9 9 LEU CA C 13 55.214 0.400 . 1 . . . . 9 LEU CA . 16219 1 88 . 1 1 9 9 LEU CB C 13 42.290 0.400 . 1 . . . . 9 LEU CB . 16219 1 89 . 1 1 9 9 LEU CD1 C 13 25.380 0.400 . 1 . . . . 9 LEU CD1 . 16219 1 90 . 1 1 9 9 LEU CD2 C 13 22.979 0.400 . 1 . . . . 9 LEU CD2 . 16219 1 91 . 1 1 9 9 LEU CG C 13 26.829 0.400 . 1 . . . . 9 LEU CG . 16219 1 92 . 1 1 9 9 LEU N N 15 122.544 0.400 . 1 . . . . 9 LEU N . 16219 1 93 . 1 1 10 10 GLY H H 1 8.006 0.020 . 1 . . . . 10 GLY H . 16219 1 94 . 1 1 10 10 GLY HA2 H 1 3.916 0.020 . 2 . . . . 10 GLY HA2 . 16219 1 95 . 1 1 10 10 GLY HA3 H 1 3.916 0.020 . 2 . . . . 10 GLY HA3 . 16219 1 96 . 1 1 10 10 GLY CA C 13 44.785 0.400 . 1 . . . . 10 GLY CA . 16219 1 97 . 1 1 10 10 GLY N N 15 108.774 0.400 . 1 . . . . 10 GLY N . 16219 1 98 . 1 1 11 11 PRO HA H 1 4.446 0.020 . 1 . . . . 11 PRO HA . 16219 1 99 . 1 1 11 11 PRO HB2 H 1 2.137 0.020 . 2 . . . . 11 PRO HB2 . 16219 1 100 . 1 1 11 11 PRO HB3 H 1 1.656 0.020 . 2 . . . . 11 PRO HB3 . 16219 1 101 . 1 1 11 11 PRO HD2 H 1 3.673 0.020 . 2 . . . . 11 PRO HD2 . 16219 1 102 . 1 1 11 11 PRO HD3 H 1 3.588 0.020 . 2 . . . . 11 PRO HD3 . 16219 1 103 . 1 1 11 11 PRO HG2 H 1 1.904 0.020 . 2 . . . . 11 PRO HG2 . 16219 1 104 . 1 1 11 11 PRO HG3 H 1 1.904 0.020 . 2 . . . . 11 PRO HG3 . 16219 1 105 . 1 1 11 11 PRO C C 13 176.463 0.400 . 1 . . . . 11 PRO C . 16219 1 106 . 1 1 11 11 PRO CA C 13 62.906 0.400 . 1 . . . . 11 PRO CA . 16219 1 107 . 1 1 11 11 PRO CB C 13 32.567 0.400 . 1 . . . . 11 PRO CB . 16219 1 108 . 1 1 11 11 PRO CD C 13 50.066 0.400 . 1 . . . . 11 PRO CD . 16219 1 109 . 1 1 11 11 PRO CG C 13 27.240 0.400 . 1 . . . . 11 PRO CG . 16219 1 110 . 1 1 12 12 LYS H H 1 8.349 0.020 . 1 . . . . 12 LYS H . 16219 1 111 . 1 1 12 12 LYS HA H 1 4.932 0.020 . 1 . . . . 12 LYS HA . 16219 1 112 . 1 1 12 12 LYS HB2 H 1 1.630 0.020 . 2 . . . . 12 LYS HB2 . 16219 1 113 . 1 1 12 12 LYS HB3 H 1 1.630 0.020 . 2 . . . . 12 LYS HB3 . 16219 1 114 . 1 1 12 12 LYS HD2 H 1 1.520 0.020 . 2 . . . . 12 LYS HD2 . 16219 1 115 . 1 1 12 12 LYS HD3 H 1 1.520 0.020 . 2 . . . . 12 LYS HD3 . 16219 1 116 . 1 1 12 12 LYS HE2 H 1 2.861 0.020 . 2 . . . . 12 LYS HE2 . 16219 1 117 . 1 1 12 12 LYS HE3 H 1 2.809 0.020 . 2 . . . . 12 LYS HE3 . 16219 1 118 . 1 1 12 12 LYS HG2 H 1 1.506 0.020 . 2 . . . . 12 LYS HG2 . 16219 1 119 . 1 1 12 12 LYS HG3 H 1 1.163 0.020 . 2 . . . . 12 LYS HG3 . 16219 1 120 . 1 1 12 12 LYS C C 13 175.453 0.400 . 1 . . . . 12 LYS C . 16219 1 121 . 1 1 12 12 LYS CA C 13 55.629 0.400 . 1 . . . . 12 LYS CA . 16219 1 122 . 1 1 12 12 LYS CB C 13 34.580 0.400 . 1 . . . . 12 LYS CB . 16219 1 123 . 1 1 12 12 LYS CD C 13 29.390 0.400 . 1 . . . . 12 LYS CD . 16219 1 124 . 1 1 12 12 LYS CG C 13 26.133 0.400 . 1 . . . . 12 LYS CG . 16219 1 125 . 1 1 12 12 LYS N N 15 120.175 0.400 . 1 . . . . 12 LYS N . 16219 1 126 . 1 1 13 13 TYR H H 1 8.796 0.020 . 1 . . . . 13 TYR H . 16219 1 127 . 1 1 13 13 TYR HA H 1 5.126 0.020 . 1 . . . . 13 TYR HA . 16219 1 128 . 1 1 13 13 TYR HB2 H 1 2.642 0.020 . 2 . . . . 13 TYR HB2 . 16219 1 129 . 1 1 13 13 TYR HB3 H 1 2.539 0.020 . 2 . . . . 13 TYR HB3 . 16219 1 130 . 1 1 13 13 TYR HD1 H 1 6.865 0.020 . 1 . . . . 13 TYR HD1 . 16219 1 131 . 1 1 13 13 TYR HD2 H 1 6.865 0.020 . 1 . . . . 13 TYR HD2 . 16219 1 132 . 1 1 13 13 TYR C C 13 174.384 0.400 . 1 . . . . 13 TYR C . 16219 1 133 . 1 1 13 13 TYR CA C 13 56.546 0.400 . 1 . . . . 13 TYR CA . 16219 1 134 . 1 1 13 13 TYR CB C 13 43.660 0.400 . 1 . . . . 13 TYR CB . 16219 1 135 . 1 1 13 13 TYR N N 15 119.405 0.400 . 1 . . . . 13 TYR N . 16219 1 136 . 1 1 14 14 VAL H H 1 9.447 0.020 . 1 . . . . 14 VAL H . 16219 1 137 . 1 1 14 14 VAL HA H 1 5.580 0.020 . 1 . . . . 14 VAL HA . 16219 1 138 . 1 1 14 14 VAL HB H 1 1.752 0.020 . 1 . . . . 14 VAL HB . 16219 1 139 . 1 1 14 14 VAL HG11 H 1 0.884 0.020 . 2 . . . . 14 VAL HG1 . 16219 1 140 . 1 1 14 14 VAL HG12 H 1 0.884 0.020 . 2 . . . . 14 VAL HG1 . 16219 1 141 . 1 1 14 14 VAL HG13 H 1 0.884 0.020 . 2 . . . . 14 VAL HG1 . 16219 1 142 . 1 1 14 14 VAL HG21 H 1 0.836 0.020 . 2 . . . . 14 VAL HG2 . 16219 1 143 . 1 1 14 14 VAL HG22 H 1 0.836 0.020 . 2 . . . . 14 VAL HG2 . 16219 1 144 . 1 1 14 14 VAL HG23 H 1 0.836 0.020 . 2 . . . . 14 VAL HG2 . 16219 1 145 . 1 1 14 14 VAL C C 13 175.741 0.400 . 1 . . . . 14 VAL C . 16219 1 146 . 1 1 14 14 VAL CA C 13 58.471 0.400 . 1 . . . . 14 VAL CA . 16219 1 147 . 1 1 14 14 VAL CB C 13 35.929 0.400 . 1 . . . . 14 VAL CB . 16219 1 148 . 1 1 14 14 VAL CG1 C 13 21.210 0.400 . 1 . . . . 14 VAL CG1 . 16219 1 149 . 1 1 14 14 VAL CG2 C 13 20.380 0.400 . 1 . . . . 14 VAL CG2 . 16219 1 150 . 1 1 14 14 VAL N N 15 118.026 0.400 . 1 . . . . 14 VAL N . 16219 1 151 . 1 1 15 15 GLY H H 1 9.614 0.020 . 1 . . . . 15 GLY H . 16219 1 152 . 1 1 15 15 GLY HA2 H 1 4.562 0.020 . 2 . . . . 15 GLY HA2 . 16219 1 153 . 1 1 15 15 GLY HA3 H 1 3.522 0.020 . 2 . . . . 15 GLY HA3 . 16219 1 154 . 1 1 15 15 GLY C C 13 175.875 0.400 . 1 . . . . 15 GLY C . 16219 1 155 . 1 1 15 15 GLY CA C 13 45.801 0.400 . 1 . . . . 15 GLY CA . 16219 1 156 . 1 1 15 15 GLY N N 15 110.727 0.400 . 1 . . . . 15 GLY N . 16219 1 157 . 1 1 16 16 LEU H H 1 9.611 0.020 . 1 . . . . 16 LEU H . 16219 1 158 . 1 1 16 16 LEU HA H 1 3.744 0.020 . 1 . . . . 16 LEU HA . 16219 1 159 . 1 1 16 16 LEU HB2 H 1 0.466 0.020 . 2 . . . . 16 LEU HB2 . 16219 1 160 . 1 1 16 16 LEU HB3 H 1 -0.369 0.020 . 2 . . . . 16 LEU HB3 . 16219 1 161 . 1 1 16 16 LEU HD11 H 1 0.405 0.020 . 2 . . . . 16 LEU HD1 . 16219 1 162 . 1 1 16 16 LEU HD12 H 1 0.405 0.020 . 2 . . . . 16 LEU HD1 . 16219 1 163 . 1 1 16 16 LEU HD13 H 1 0.405 0.020 . 2 . . . . 16 LEU HD1 . 16219 1 164 . 1 1 16 16 LEU HD21 H 1 0.277 0.020 . 2 . . . . 16 LEU HD2 . 16219 1 165 . 1 1 16 16 LEU HD22 H 1 0.277 0.020 . 2 . . . . 16 LEU HD2 . 16219 1 166 . 1 1 16 16 LEU HD23 H 1 0.277 0.020 . 2 . . . . 16 LEU HD2 . 16219 1 167 . 1 1 16 16 LEU HG H 1 1.117 0.020 . 1 . . . . 16 LEU HG . 16219 1 168 . 1 1 16 16 LEU C C 13 175.714 0.400 . 1 . . . . 16 LEU C . 16219 1 169 . 1 1 16 16 LEU CA C 13 56.739 0.400 . 1 . . . . 16 LEU CA . 16219 1 170 . 1 1 16 16 LEU CB C 13 42.419 0.400 . 1 . . . . 16 LEU CB . 16219 1 171 . 1 1 16 16 LEU CD1 C 13 21.901 0.400 . 1 . . . . 16 LEU CD1 . 16219 1 172 . 1 1 16 16 LEU CD2 C 13 24.899 0.400 . 1 . . . . 16 LEU CD2 . 16219 1 173 . 1 1 16 16 LEU CG C 13 26.250 0.400 . 1 . . . . 16 LEU CG . 16219 1 174 . 1 1 16 16 LEU N N 15 128.623 0.400 . 1 . . . . 16 LEU N . 16219 1 175 . 1 1 17 17 TRP H H 1 6.932 0.020 . 1 . . . . 17 TRP H . 16219 1 176 . 1 1 17 17 TRP HA H 1 4.833 0.020 . 1 . . . . 17 TRP HA . 16219 1 177 . 1 1 17 17 TRP HB2 H 1 3.303 0.020 . 2 . . . . 17 TRP HB2 . 16219 1 178 . 1 1 17 17 TRP HB3 H 1 2.654 0.020 . 2 . . . . 17 TRP HB3 . 16219 1 179 . 1 1 17 17 TRP HD1 H 1 6.940 0.020 . 1 . . . . 17 TRP HD1 . 16219 1 180 . 1 1 17 17 TRP HE1 H 1 9.855 0.020 . 1 . . . . 17 TRP HE1 . 16219 1 181 . 1 1 17 17 TRP HZ2 H 1 7.239 0.020 . 1 . . . . 17 TRP HZ2 . 16219 1 182 . 1 1 17 17 TRP C C 13 172.884 0.400 . 1 . . . . 17 TRP C . 16219 1 183 . 1 1 17 17 TRP CA C 13 56.097 0.400 . 1 . . . . 17 TRP CA . 16219 1 184 . 1 1 17 17 TRP CB C 13 32.854 0.400 . 1 . . . . 17 TRP CB . 16219 1 185 . 1 1 17 17 TRP N N 15 112.889 0.400 . 1 . . . . 17 TRP N . 16219 1 186 . 1 1 17 17 TRP NE1 N 15 129.214 0.400 . 1 . . . . 17 TRP NE1 . 16219 1 187 . 1 1 18 18 ASP H H 1 8.357 0.020 . 1 . . . . 18 ASP H . 16219 1 188 . 1 1 18 18 ASP HA H 1 4.517 0.020 . 1 . . . . 18 ASP HA . 16219 1 189 . 1 1 18 18 ASP HB2 H 1 2.628 0.020 . 2 . . . . 18 ASP HB2 . 16219 1 190 . 1 1 18 18 ASP HB3 H 1 2.546 0.020 . 2 . . . . 18 ASP HB3 . 16219 1 191 . 1 1 18 18 ASP C C 13 175.638 0.400 . 1 . . . . 18 ASP C . 16219 1 192 . 1 1 18 18 ASP CA C 13 54.864 0.400 . 1 . . . . 18 ASP CA . 16219 1 193 . 1 1 18 18 ASP CB C 13 41.411 0.400 . 1 . . . . 18 ASP CB . 16219 1 194 . 1 1 18 18 ASP N N 15 117.500 0.400 . 1 . . . . 18 ASP N . 16219 1 195 . 1 1 19 19 PHE H H 1 8.237 0.020 . 1 . . . . 19 PHE H . 16219 1 196 . 1 1 19 19 PHE HA H 1 4.532 0.020 . 1 . . . . 19 PHE HA . 16219 1 197 . 1 1 19 19 PHE HB2 H 1 2.371 0.020 . 2 . . . . 19 PHE HB2 . 16219 1 198 . 1 1 19 19 PHE HB3 H 1 1.200 0.020 . 2 . . . . 19 PHE HB3 . 16219 1 199 . 1 1 19 19 PHE HD1 H 1 7.228 0.020 . 1 . . . . 19 PHE HD1 . 16219 1 200 . 1 1 19 19 PHE HD2 H 1 7.228 0.020 . 1 . . . . 19 PHE HD2 . 16219 1 201 . 1 1 19 19 PHE C C 13 172.755 0.400 . 1 . . . . 19 PHE C . 16219 1 202 . 1 1 19 19 PHE CA C 13 57.813 0.400 . 1 . . . . 19 PHE CA . 16219 1 203 . 1 1 19 19 PHE CB C 13 43.063 0.400 . 1 . . . . 19 PHE CB . 16219 1 204 . 1 1 19 19 PHE N N 15 121.360 0.400 . 1 . . . . 19 PHE N . 16219 1 205 . 1 1 20 20 LYS H H 1 7.347 0.020 . 1 . . . . 20 LYS H . 16219 1 206 . 1 1 20 20 LYS HA H 1 4.292 0.020 . 1 . . . . 20 LYS HA . 16219 1 207 . 1 1 20 20 LYS HB2 H 1 1.448 0.020 . 2 . . . . 20 LYS HB2 . 16219 1 208 . 1 1 20 20 LYS HB3 H 1 1.348 0.020 . 2 . . . . 20 LYS HB3 . 16219 1 209 . 1 1 20 20 LYS HD2 H 1 1.541 0.020 . 2 . . . . 20 LYS HD2 . 16219 1 210 . 1 1 20 20 LYS HD3 H 1 1.541 0.020 . 2 . . . . 20 LYS HD3 . 16219 1 211 . 1 1 20 20 LYS HE2 H 1 2.890 0.020 . 2 . . . . 20 LYS HE2 . 16219 1 212 . 1 1 20 20 LYS HE3 H 1 2.890 0.020 . 2 . . . . 20 LYS HE3 . 16219 1 213 . 1 1 20 20 LYS HG2 H 1 1.211 0.020 . 2 . . . . 20 LYS HG2 . 16219 1 214 . 1 1 20 20 LYS HG3 H 1 1.211 0.020 . 2 . . . . 20 LYS HG3 . 16219 1 215 . 1 1 20 20 LYS C C 13 173.882 0.400 . 1 . . . . 20 LYS C . 16219 1 216 . 1 1 20 20 LYS CA C 13 53.508 0.400 . 1 . . . . 20 LYS CA . 16219 1 217 . 1 1 20 20 LYS CB C 13 33.505 0.400 . 1 . . . . 20 LYS CB . 16219 1 218 . 1 1 20 20 LYS CD C 13 28.889 0.400 . 1 . . . . 20 LYS CD . 16219 1 219 . 1 1 20 20 LYS CG C 13 24.470 0.400 . 1 . . . . 20 LYS CG . 16219 1 220 . 1 1 20 20 LYS N N 15 128.506 0.400 . 1 . . . . 20 LYS N . 16219 1 221 . 1 1 21 21 SER H H 1 8.312 0.020 . 1 . . . . 21 SER H . 16219 1 222 . 1 1 21 21 SER HA H 1 3.858 0.020 . 1 . . . . 21 SER HA . 16219 1 223 . 1 1 21 21 SER HB2 H 1 4.062 0.020 . 2 . . . . 21 SER HB2 . 16219 1 224 . 1 1 21 21 SER HB3 H 1 3.588 0.020 . 2 . . . . 21 SER HB3 . 16219 1 225 . 1 1 21 21 SER C C 13 175.044 0.400 . 1 . . . . 21 SER C . 16219 1 226 . 1 1 21 21 SER CA C 13 58.206 0.400 . 1 . . . . 21 SER CA . 16219 1 227 . 1 1 21 21 SER CB C 13 64.322 0.400 . 1 . . . . 21 SER CB . 16219 1 228 . 1 1 21 21 SER N N 15 119.793 0.400 . 1 . . . . 21 SER N . 16219 1 229 . 1 1 22 22 ARG H H 1 9.230 0.020 . 1 . . . . 22 ARG H . 16219 1 230 . 1 1 22 22 ARG HA H 1 4.411 0.020 . 1 . . . . 22 ARG HA . 16219 1 231 . 1 1 22 22 ARG HB2 H 1 1.944 0.020 . 2 . . . . 22 ARG HB2 . 16219 1 232 . 1 1 22 22 ARG HB3 H 1 1.944 0.020 . 2 . . . . 22 ARG HB3 . 16219 1 233 . 1 1 22 22 ARG HD2 H 1 3.327 0.020 . 2 . . . . 22 ARG HD2 . 16219 1 234 . 1 1 22 22 ARG HD3 H 1 3.245 0.020 . 2 . . . . 22 ARG HD3 . 16219 1 235 . 1 1 22 22 ARG HG2 H 1 1.724 0.020 . 2 . . . . 22 ARG HG2 . 16219 1 236 . 1 1 22 22 ARG HG3 H 1 1.634 0.020 . 2 . . . . 22 ARG HG3 . 16219 1 237 . 1 1 22 22 ARG C C 13 176.795 0.400 . 1 . . . . 22 ARG C . 16219 1 238 . 1 1 22 22 ARG CA C 13 56.919 0.400 . 1 . . . . 22 ARG CA . 16219 1 239 . 1 1 22 22 ARG CB C 13 30.805 0.400 . 1 . . . . 22 ARG CB . 16219 1 240 . 1 1 22 22 ARG CD C 13 42.850 0.400 . 1 . . . . 22 ARG CD . 16219 1 241 . 1 1 22 22 ARG CG C 13 27.443 0.400 . 1 . . . . 22 ARG CG . 16219 1 242 . 1 1 22 22 ARG N N 15 121.294 0.400 . 1 . . . . 22 ARG N . 16219 1 243 . 1 1 23 23 THR H H 1 7.418 0.020 . 1 . . . . 23 THR H . 16219 1 244 . 1 1 23 23 THR HA H 1 4.637 0.020 . 1 . . . . 23 THR HA . 16219 1 245 . 1 1 23 23 THR HB H 1 4.417 0.020 . 1 . . . . 23 THR HB . 16219 1 246 . 1 1 23 23 THR HG21 H 1 1.060 0.020 . 1 . . . . 23 THR HG2 . 16219 1 247 . 1 1 23 23 THR HG22 H 1 1.060 0.020 . 1 . . . . 23 THR HG2 . 16219 1 248 . 1 1 23 23 THR HG23 H 1 1.060 0.020 . 1 . . . . 23 THR HG2 . 16219 1 249 . 1 1 23 23 THR C C 13 175.147 0.400 . 1 . . . . 23 THR C . 16219 1 250 . 1 1 23 23 THR CA C 13 59.465 0.400 . 1 . . . . 23 THR CA . 16219 1 251 . 1 1 23 23 THR CB C 13 71.600 0.400 . 1 . . . . 23 THR CB . 16219 1 252 . 1 1 23 23 THR CG2 C 13 21.081 0.400 . 1 . . . . 23 THR CG2 . 16219 1 253 . 1 1 23 23 THR N N 15 109.367 0.400 . 1 . . . . 23 THR N . 16219 1 254 . 1 1 24 24 ASP H H 1 8.576 0.020 . 1 . . . . 24 ASP H . 16219 1 255 . 1 1 24 24 ASP HA H 1 4.432 0.020 . 1 . . . . 24 ASP HA . 16219 1 256 . 1 1 24 24 ASP HB2 H 1 2.750 0.020 . 2 . . . . 24 ASP HB2 . 16219 1 257 . 1 1 24 24 ASP HB3 H 1 2.660 0.020 . 2 . . . . 24 ASP HB3 . 16219 1 258 . 1 1 24 24 ASP C C 13 176.749 0.400 . 1 . . . . 24 ASP C . 16219 1 259 . 1 1 24 24 ASP CA C 13 56.777 0.400 . 1 . . . . 24 ASP CA . 16219 1 260 . 1 1 24 24 ASP CB C 13 40.787 0.400 . 1 . . . . 24 ASP CB . 16219 1 261 . 1 1 24 24 ASP N N 15 119.017 0.400 . 1 . . . . 24 ASP N . 16219 1 262 . 1 1 25 25 GLU H H 1 8.096 0.020 . 1 . . . . 25 GLU H . 16219 1 263 . 1 1 25 25 GLU HA H 1 4.541 0.020 . 1 . . . . 25 GLU HA . 16219 1 264 . 1 1 25 25 GLU HB2 H 1 2.405 0.020 . 2 . . . . 25 GLU HB2 . 16219 1 265 . 1 1 25 25 GLU HB3 H 1 2.124 0.020 . 2 . . . . 25 GLU HB3 . 16219 1 266 . 1 1 25 25 GLU HG2 H 1 2.352 0.020 . 2 . . . . 25 GLU HG2 . 16219 1 267 . 1 1 25 25 GLU HG3 H 1 2.352 0.020 . 2 . . . . 25 GLU HG3 . 16219 1 268 . 1 1 25 25 GLU C C 13 176.527 0.400 . 1 . . . . 25 GLU C . 16219 1 269 . 1 1 25 25 GLU CA C 13 57.262 0.400 . 1 . . . . 25 GLU CA . 16219 1 270 . 1 1 25 25 GLU CB C 13 30.827 0.400 . 1 . . . . 25 GLU CB . 16219 1 271 . 1 1 25 25 GLU CG C 13 37.329 0.400 . 1 . . . . 25 GLU CG . 16219 1 272 . 1 1 25 25 GLU N N 15 115.637 0.400 . 1 . . . . 25 GLU N . 16219 1 273 . 1 1 26 26 GLU H H 1 7.302 0.020 . 1 . . . . 26 GLU H . 16219 1 274 . 1 1 26 26 GLU HA H 1 4.900 0.020 . 1 . . . . 26 GLU HA . 16219 1 275 . 1 1 26 26 GLU HB2 H 1 2.155 0.020 . 2 . . . . 26 GLU HB2 . 16219 1 276 . 1 1 26 26 GLU HB3 H 1 2.155 0.020 . 2 . . . . 26 GLU HB3 . 16219 1 277 . 1 1 26 26 GLU HG2 H 1 2.077 0.020 . 2 . . . . 26 GLU HG2 . 16219 1 278 . 1 1 26 26 GLU HG3 H 1 1.917 0.020 . 2 . . . . 26 GLU HG3 . 16219 1 279 . 1 1 26 26 GLU C C 13 175.718 0.400 . 1 . . . . 26 GLU C . 16219 1 280 . 1 1 26 26 GLU CA C 13 55.275 0.400 . 1 . . . . 26 GLU CA . 16219 1 281 . 1 1 26 26 GLU CB C 13 32.787 0.400 . 1 . . . . 26 GLU CB . 16219 1 282 . 1 1 26 26 GLU CG C 13 36.404 0.400 . 1 . . . . 26 GLU CG . 16219 1 283 . 1 1 26 26 GLU N N 15 119.305 0.400 . 1 . . . . 26 GLU N . 16219 1 284 . 1 1 27 27 LEU H H 1 8.560 0.020 . 1 . . . . 27 LEU H . 16219 1 285 . 1 1 27 27 LEU HA H 1 4.593 0.020 . 1 . . . . 27 LEU HA . 16219 1 286 . 1 1 27 27 LEU HB2 H 1 1.611 0.020 . 2 . . . . 27 LEU HB2 . 16219 1 287 . 1 1 27 27 LEU HB3 H 1 1.014 0.020 . 2 . . . . 27 LEU HB3 . 16219 1 288 . 1 1 27 27 LEU HD11 H 1 0.777 0.020 . 2 . . . . 27 LEU HD1 . 16219 1 289 . 1 1 27 27 LEU HD12 H 1 0.777 0.020 . 2 . . . . 27 LEU HD1 . 16219 1 290 . 1 1 27 27 LEU HD13 H 1 0.777 0.020 . 2 . . . . 27 LEU HD1 . 16219 1 291 . 1 1 27 27 LEU HD21 H 1 0.689 0.020 . 2 . . . . 27 LEU HD2 . 16219 1 292 . 1 1 27 27 LEU HD22 H 1 0.689 0.020 . 2 . . . . 27 LEU HD2 . 16219 1 293 . 1 1 27 27 LEU HD23 H 1 0.689 0.020 . 2 . . . . 27 LEU HD2 . 16219 1 294 . 1 1 27 27 LEU HG H 1 1.473 0.020 . 1 . . . . 27 LEU HG . 16219 1 295 . 1 1 27 27 LEU C C 13 175.324 0.400 . 1 . . . . 27 LEU C . 16219 1 296 . 1 1 27 27 LEU CA C 13 53.830 0.400 . 1 . . . . 27 LEU CA . 16219 1 297 . 1 1 27 27 LEU CB C 13 44.801 0.400 . 1 . . . . 27 LEU CB . 16219 1 298 . 1 1 27 27 LEU CD1 C 13 25.403 0.400 . 1 . . . . 27 LEU CD1 . 16219 1 299 . 1 1 27 27 LEU CD2 C 13 25.711 0.400 . 1 . . . . 27 LEU CD2 . 16219 1 300 . 1 1 27 27 LEU CG C 13 26.247 0.400 . 1 . . . . 27 LEU CG . 16219 1 301 . 1 1 27 27 LEU N N 15 124.508 0.400 . 1 . . . . 27 LEU N . 16219 1 302 . 1 1 28 28 SER H H 1 7.971 0.020 . 1 . . . . 28 SER H . 16219 1 303 . 1 1 28 28 SER HA H 1 4.915 0.020 . 1 . . . . 28 SER HA . 16219 1 304 . 1 1 28 28 SER HB2 H 1 4.017 0.020 . 2 . . . . 28 SER HB2 . 16219 1 305 . 1 1 28 28 SER HB3 H 1 3.784 0.020 . 2 . . . . 28 SER HB3 . 16219 1 306 . 1 1 28 28 SER C C 13 174.048 0.400 . 1 . . . . 28 SER C . 16219 1 307 . 1 1 28 28 SER CA C 13 59.000 0.400 . 1 . . . . 28 SER CA . 16219 1 308 . 1 1 28 28 SER CB C 13 64.761 0.400 . 1 . . . . 28 SER CB . 16219 1 309 . 1 1 28 28 SER N N 15 116.900 0.400 . 1 . . . . 28 SER N . 16219 1 310 . 1 1 29 29 PHE H H 1 8.869 0.020 . 1 . . . . 29 PHE H . 16219 1 311 . 1 1 29 29 PHE HA H 1 4.970 0.020 . 1 . . . . 29 PHE HA . 16219 1 312 . 1 1 29 29 PHE HB2 H 1 3.821 0.020 . 2 . . . . 29 PHE HB2 . 16219 1 313 . 1 1 29 29 PHE HB3 H 1 3.509 0.020 . 2 . . . . 29 PHE HB3 . 16219 1 314 . 1 1 29 29 PHE HD1 H 1 7.401 0.020 . 1 . . . . 29 PHE HD1 . 16219 1 315 . 1 1 29 29 PHE HD2 H 1 7.401 0.020 . 1 . . . . 29 PHE HD2 . 16219 1 316 . 1 1 29 29 PHE C C 13 173.486 0.400 . 1 . . . . 29 PHE C . 16219 1 317 . 1 1 29 29 PHE CA C 13 57.139 0.400 . 1 . . . . 29 PHE CA . 16219 1 318 . 1 1 29 29 PHE CB C 13 40.250 0.400 . 1 . . . . 29 PHE CB . 16219 1 319 . 1 1 29 29 PHE N N 15 116.336 0.400 . 1 . . . . 29 PHE N . 16219 1 320 . 1 1 30 30 ARG H H 1 9.711 0.020 . 1 . . . . 30 ARG H . 16219 1 321 . 1 1 30 30 ARG HA H 1 4.968 0.020 . 1 . . . . 30 ARG HA . 16219 1 322 . 1 1 30 30 ARG HB2 H 1 1.835 0.020 . 2 . . . . 30 ARG HB2 . 16219 1 323 . 1 1 30 30 ARG HB3 H 1 1.685 0.020 . 2 . . . . 30 ARG HB3 . 16219 1 324 . 1 1 30 30 ARG HD2 H 1 3.171 0.020 . 2 . . . . 30 ARG HD2 . 16219 1 325 . 1 1 30 30 ARG HD3 H 1 3.171 0.020 . 2 . . . . 30 ARG HD3 . 16219 1 326 . 1 1 30 30 ARG HG2 H 1 1.629 0.020 . 2 . . . . 30 ARG HG2 . 16219 1 327 . 1 1 30 30 ARG HG3 H 1 1.629 0.020 . 2 . . . . 30 ARG HG3 . 16219 1 328 . 1 1 30 30 ARG C C 13 176.308 0.400 . 1 . . . . 30 ARG C . 16219 1 329 . 1 1 30 30 ARG CA C 13 53.428 0.400 . 1 . . . . 30 ARG CA . 16219 1 330 . 1 1 30 30 ARG CB C 13 33.234 0.400 . 1 . . . . 30 ARG CB . 16219 1 331 . 1 1 30 30 ARG CD C 13 43.511 0.400 . 1 . . . . 30 ARG CD . 16219 1 332 . 1 1 30 30 ARG CG C 13 27.080 0.400 . 1 . . . . 30 ARG CG . 16219 1 333 . 1 1 30 30 ARG N N 15 121.131 0.400 . 1 . . . . 30 ARG N . 16219 1 334 . 1 1 31 31 ALA H H 1 8.994 0.020 . 1 . . . . 31 ALA H . 16219 1 335 . 1 1 31 31 ALA HA H 1 3.608 0.020 . 1 . . . . 31 ALA HA . 16219 1 336 . 1 1 31 31 ALA HB1 H 1 1.154 0.020 . 1 . . . . 31 ALA HB . 16219 1 337 . 1 1 31 31 ALA HB2 H 1 1.154 0.020 . 1 . . . . 31 ALA HB . 16219 1 338 . 1 1 31 31 ALA HB3 H 1 1.154 0.020 . 1 . . . . 31 ALA HB . 16219 1 339 . 1 1 31 31 ALA C C 13 179.081 0.400 . 1 . . . . 31 ALA C . 16219 1 340 . 1 1 31 31 ALA CA C 13 53.525 0.400 . 1 . . . . 31 ALA CA . 16219 1 341 . 1 1 31 31 ALA CB C 13 17.969 0.400 . 1 . . . . 31 ALA CB . 16219 1 342 . 1 1 31 31 ALA N N 15 123.802 0.400 . 1 . . . . 31 ALA N . 16219 1 343 . 1 1 32 32 GLY H H 1 9.086 0.020 . 1 . . . . 32 GLY H . 16219 1 344 . 1 1 32 32 GLY HA2 H 1 4.372 0.020 . 2 . . . . 32 GLY HA2 . 16219 1 345 . 1 1 32 32 GLY HA3 H 1 3.376 0.020 . 2 . . . . 32 GLY HA3 . 16219 1 346 . 1 1 32 32 GLY C C 13 174.571 0.400 . 1 . . . . 32 GLY C . 16219 1 347 . 1 1 32 32 GLY CA C 13 45.065 0.400 . 1 . . . . 32 GLY CA . 16219 1 348 . 1 1 32 32 GLY N N 15 112.483 0.400 . 1 . . . . 32 GLY N . 16219 1 349 . 1 1 33 33 ASP H H 1 8.215 0.020 . 1 . . . . 33 ASP H . 16219 1 350 . 1 1 33 33 ASP HA H 1 4.505 0.020 . 1 . . . . 33 ASP HA . 16219 1 351 . 1 1 33 33 ASP HB2 H 1 2.915 0.020 . 2 . . . . 33 ASP HB2 . 16219 1 352 . 1 1 33 33 ASP HB3 H 1 2.132 0.020 . 2 . . . . 33 ASP HB3 . 16219 1 353 . 1 1 33 33 ASP C C 13 173.730 0.400 . 1 . . . . 33 ASP C . 16219 1 354 . 1 1 33 33 ASP CA C 13 55.739 0.400 . 1 . . . . 33 ASP CA . 16219 1 355 . 1 1 33 33 ASP CB C 13 41.690 0.400 . 1 . . . . 33 ASP CB . 16219 1 356 . 1 1 33 33 ASP N N 15 123.029 0.400 . 1 . . . . 33 ASP N . 16219 1 357 . 1 1 34 34 VAL H H 1 8.429 0.020 . 1 . . . . 34 VAL H . 16219 1 358 . 1 1 34 34 VAL HA H 1 4.982 0.020 . 1 . . . . 34 VAL HA . 16219 1 359 . 1 1 34 34 VAL HB H 1 1.733 0.020 . 1 . . . . 34 VAL HB . 16219 1 360 . 1 1 34 34 VAL HG11 H 1 0.901 0.020 . 2 . . . . 34 VAL HG1 . 16219 1 361 . 1 1 34 34 VAL HG12 H 1 0.901 0.020 . 2 . . . . 34 VAL HG1 . 16219 1 362 . 1 1 34 34 VAL HG13 H 1 0.901 0.020 . 2 . . . . 34 VAL HG1 . 16219 1 363 . 1 1 34 34 VAL HG21 H 1 0.854 0.020 . 2 . . . . 34 VAL HG2 . 16219 1 364 . 1 1 34 34 VAL HG22 H 1 0.854 0.020 . 2 . . . . 34 VAL HG2 . 16219 1 365 . 1 1 34 34 VAL HG23 H 1 0.854 0.020 . 2 . . . . 34 VAL HG2 . 16219 1 366 . 1 1 34 34 VAL C C 13 173.952 0.400 . 1 . . . . 34 VAL C . 16219 1 367 . 1 1 34 34 VAL CA C 13 61.009 0.400 . 1 . . . . 34 VAL CA . 16219 1 368 . 1 1 34 34 VAL CB C 13 33.893 0.400 . 1 . . . . 34 VAL CB . 16219 1 369 . 1 1 34 34 VAL CG1 C 13 22.535 0.400 . 1 . . . . 34 VAL CG1 . 16219 1 370 . 1 1 34 34 VAL CG2 C 13 22.033 0.400 . 1 . . . . 34 VAL CG2 . 16219 1 371 . 1 1 34 34 VAL N N 15 118.780 0.400 . 1 . . . . 34 VAL N . 16219 1 372 . 1 1 35 35 PHE H H 1 8.828 0.020 . 1 . . . . 35 PHE H . 16219 1 373 . 1 1 35 35 PHE HA H 1 5.691 0.020 . 1 . . . . 35 PHE HA . 16219 1 374 . 1 1 35 35 PHE HB2 H 1 2.823 0.020 . 2 . . . . 35 PHE HB2 . 16219 1 375 . 1 1 35 35 PHE HB3 H 1 2.204 0.020 . 2 . . . . 35 PHE HB3 . 16219 1 376 . 1 1 35 35 PHE HD1 H 1 6.564 0.020 . 1 . . . . 35 PHE HD1 . 16219 1 377 . 1 1 35 35 PHE HD2 H 1 6.564 0.020 . 1 . . . . 35 PHE HD2 . 16219 1 378 . 1 1 35 35 PHE C C 13 177.805 0.400 . 1 . . . . 35 PHE C . 16219 1 379 . 1 1 35 35 PHE CA C 13 56.384 0.400 . 1 . . . . 35 PHE CA . 16219 1 380 . 1 1 35 35 PHE CB C 13 45.111 0.400 . 1 . . . . 35 PHE CB . 16219 1 381 . 1 1 35 35 PHE N N 15 118.303 0.400 . 1 . . . . 35 PHE N . 16219 1 382 . 1 1 36 36 HIS H H 1 8.444 0.020 . 1 . . . . 36 HIS H . 16219 1 383 . 1 1 36 36 HIS HA H 1 5.251 0.020 . 1 . . . . 36 HIS HA . 16219 1 384 . 1 1 36 36 HIS HB2 H 1 2.973 0.020 . 2 . . . . 36 HIS HB2 . 16219 1 385 . 1 1 36 36 HIS HB3 H 1 2.827 0.020 . 2 . . . . 36 HIS HB3 . 16219 1 386 . 1 1 36 36 HIS CA C 13 55.340 0.400 . 1 . . . . 36 HIS CA . 16219 1 387 . 1 1 36 36 HIS CB C 13 33.510 0.400 . 1 . . . . 36 HIS CB . 16219 1 388 . 1 1 36 36 HIS N N 15 116.611 0.400 . 1 . . . . 36 HIS N . 16219 1 389 . 1 1 37 37 VAL HA H 1 4.142 0.020 . 1 . . . . 37 VAL HA . 16219 1 390 . 1 1 37 37 VAL HB H 1 1.478 0.020 . 1 . . . . 37 VAL HB . 16219 1 391 . 1 1 37 37 VAL HG21 H 1 0.222 0.020 . 2 . . . . 37 VAL HG2 . 16219 1 392 . 1 1 37 37 VAL HG22 H 1 0.222 0.020 . 2 . . . . 37 VAL HG2 . 16219 1 393 . 1 1 37 37 VAL HG23 H 1 0.222 0.020 . 2 . . . . 37 VAL HG2 . 16219 1 394 . 1 1 37 37 VAL C C 13 174.204 0.400 . 1 . . . . 37 VAL C . 16219 1 395 . 1 1 37 37 VAL CA C 13 62.656 0.400 . 1 . . . . 37 VAL CA . 16219 1 396 . 1 1 37 37 VAL CB C 13 33.464 0.400 . 1 . . . . 37 VAL CB . 16219 1 397 . 1 1 37 37 VAL CG2 C 13 21.731 0.400 . 1 . . . . 37 VAL CG2 . 16219 1 398 . 1 1 38 38 ALA H H 1 8.667 0.020 . 1 . . . . 38 ALA H . 16219 1 399 . 1 1 38 38 ALA HA H 1 4.459 0.020 . 1 . . . . 38 ALA HA . 16219 1 400 . 1 1 38 38 ALA HB1 H 1 1.542 0.020 . 1 . . . . 38 ALA HB . 16219 1 401 . 1 1 38 38 ALA HB2 H 1 1.542 0.020 . 1 . . . . 38 ALA HB . 16219 1 402 . 1 1 38 38 ALA HB3 H 1 1.542 0.020 . 1 . . . . 38 ALA HB . 16219 1 403 . 1 1 38 38 ALA C C 13 177.720 0.400 . 1 . . . . 38 ALA C . 16219 1 404 . 1 1 38 38 ALA CA C 13 53.141 0.400 . 1 . . . . 38 ALA CA . 16219 1 405 . 1 1 38 38 ALA CB C 13 21.641 0.400 . 1 . . . . 38 ALA CB . 16219 1 406 . 1 1 38 38 ALA N N 15 129.810 0.400 . 1 . . . . 38 ALA N . 16219 1 407 . 1 1 39 39 ARG H H 1 7.576 0.020 . 1 . . . . 39 ARG H . 16219 1 408 . 1 1 39 39 ARG HA H 1 4.498 0.020 . 1 . . . . 39 ARG HA . 16219 1 409 . 1 1 39 39 ARG HB2 H 1 1.848 0.020 . 2 . . . . 39 ARG HB2 . 16219 1 410 . 1 1 39 39 ARG HB3 H 1 1.796 0.020 . 2 . . . . 39 ARG HB3 . 16219 1 411 . 1 1 39 39 ARG HD2 H 1 3.167 0.020 . 2 . . . . 39 ARG HD2 . 16219 1 412 . 1 1 39 39 ARG HD3 H 1 3.082 0.020 . 2 . . . . 39 ARG HD3 . 16219 1 413 . 1 1 39 39 ARG HG2 H 1 1.494 0.020 . 2 . . . . 39 ARG HG2 . 16219 1 414 . 1 1 39 39 ARG HG3 H 1 1.494 0.020 . 2 . . . . 39 ARG HG3 . 16219 1 415 . 1 1 39 39 ARG C C 13 173.749 0.400 . 1 . . . . 39 ARG C . 16219 1 416 . 1 1 39 39 ARG CA C 13 55.760 0.400 . 1 . . . . 39 ARG CA . 16219 1 417 . 1 1 39 39 ARG CB C 13 33.658 0.400 . 1 . . . . 39 ARG CB . 16219 1 418 . 1 1 39 39 ARG CG C 13 27.927 0.400 . 1 . . . . 39 ARG CG . 16219 1 419 . 1 1 39 39 ARG N N 15 114.694 0.400 . 1 . . . . 39 ARG N . 16219 1 420 . 1 1 40 40 LYS H H 1 8.695 0.020 . 1 . . . . 40 LYS H . 16219 1 421 . 1 1 40 40 LYS HA H 1 4.222 0.020 . 1 . . . . 40 LYS HA . 16219 1 422 . 1 1 40 40 LYS HB2 H 1 1.363 0.020 . 2 . . . . 40 LYS HB2 . 16219 1 423 . 1 1 40 40 LYS HB3 H 1 1.204 0.020 . 2 . . . . 40 LYS HB3 . 16219 1 424 . 1 1 40 40 LYS HG2 H 1 1.033 0.020 . 2 . . . . 40 LYS HG2 . 16219 1 425 . 1 1 40 40 LYS HG3 H 1 0.849 0.020 . 2 . . . . 40 LYS HG3 . 16219 1 426 . 1 1 40 40 LYS C C 13 175.864 0.400 . 1 . . . . 40 LYS C . 16219 1 427 . 1 1 40 40 LYS CA C 13 56.228 0.400 . 1 . . . . 40 LYS CA . 16219 1 428 . 1 1 40 40 LYS CB C 13 33.866 0.400 . 1 . . . . 40 LYS CB . 16219 1 429 . 1 1 40 40 LYS N N 15 125.506 0.400 . 1 . . . . 40 LYS N . 16219 1 430 . 1 1 41 41 GLU H H 1 7.994 0.020 . 1 . . . . 41 GLU H . 16219 1 431 . 1 1 41 41 GLU HA H 1 4.692 0.020 . 1 . . . . 41 GLU HA . 16219 1 432 . 1 1 41 41 GLU HB2 H 1 2.502 0.020 . 2 . . . . 41 GLU HB2 . 16219 1 433 . 1 1 41 41 GLU HB3 H 1 2.378 0.020 . 2 . . . . 41 GLU HB3 . 16219 1 434 . 1 1 41 41 GLU HG2 H 1 2.312 0.020 . 2 . . . . 41 GLU HG2 . 16219 1 435 . 1 1 41 41 GLU HG3 H 1 2.312 0.020 . 2 . . . . 41 GLU HG3 . 16219 1 436 . 1 1 41 41 GLU C C 13 175.547 0.400 . 1 . . . . 41 GLU C . 16219 1 437 . 1 1 41 41 GLU CA C 13 55.064 0.400 . 1 . . . . 41 GLU CA . 16219 1 438 . 1 1 41 41 GLU CB C 13 29.741 0.400 . 1 . . . . 41 GLU CB . 16219 1 439 . 1 1 41 41 GLU N N 15 124.757 0.400 . 1 . . . . 41 GLU N . 16219 1 440 . 1 1 42 42 GLU H H 1 8.417 0.020 . 1 . . . . 42 GLU H . 16219 1 441 . 1 1 42 42 GLU HA H 1 3.870 0.020 . 1 . . . . 42 GLU HA . 16219 1 442 . 1 1 42 42 GLU HB2 H 1 2.109 0.020 . 2 . . . . 42 GLU HB2 . 16219 1 443 . 1 1 42 42 GLU HB3 H 1 2.003 0.020 . 2 . . . . 42 GLU HB3 . 16219 1 444 . 1 1 42 42 GLU HG2 H 1 2.281 0.020 . 2 . . . . 42 GLU HG2 . 16219 1 445 . 1 1 42 42 GLU HG3 H 1 2.187 0.020 . 2 . . . . 42 GLU HG3 . 16219 1 446 . 1 1 42 42 GLU C C 13 177.477 0.400 . 1 . . . . 42 GLU C . 16219 1 447 . 1 1 42 42 GLU CA C 13 60.219 0.400 . 1 . . . . 42 GLU CA . 16219 1 448 . 1 1 42 42 GLU CB C 13 29.398 0.400 . 1 . . . . 42 GLU CB . 16219 1 449 . 1 1 42 42 GLU CG C 13 36.696 0.400 . 1 . . . . 42 GLU CG . 16219 1 450 . 1 1 42 42 GLU N N 15 118.968 0.400 . 1 . . . . 42 GLU N . 16219 1 451 . 1 1 43 43 GLN H H 1 8.601 0.020 . 1 . . . . 43 GLN H . 16219 1 452 . 1 1 43 43 GLN HA H 1 3.935 0.020 . 1 . . . . 43 GLN HA . 16219 1 453 . 1 1 43 43 GLN HB2 H 1 1.736 0.020 . 2 . . . . 43 GLN HB2 . 16219 1 454 . 1 1 43 43 GLN HB3 H 1 1.736 0.020 . 2 . . . . 43 GLN HB3 . 16219 1 455 . 1 1 43 43 GLN HG2 H 1 1.933 0.020 . 2 . . . . 43 GLN HG2 . 16219 1 456 . 1 1 43 43 GLN HG3 H 1 1.873 0.020 . 2 . . . . 43 GLN HG3 . 16219 1 457 . 1 1 43 43 GLN C C 13 175.415 0.400 . 1 . . . . 43 GLN C . 16219 1 458 . 1 1 43 43 GLN CA C 13 56.157 0.400 . 1 . . . . 43 GLN CA . 16219 1 459 . 1 1 43 43 GLN CB C 13 29.796 0.400 . 1 . . . . 43 GLN CB . 16219 1 460 . 1 1 43 43 GLN CG C 13 34.166 0.400 . 1 . . . . 43 GLN CG . 16219 1 461 . 1 1 43 43 GLN N N 15 114.879 0.400 . 1 . . . . 43 GLN N . 16219 1 462 . 1 1 44 44 TRP H H 1 7.517 0.020 . 1 . . . . 44 TRP H . 16219 1 463 . 1 1 44 44 TRP HA H 1 5.067 0.020 . 1 . . . . 44 TRP HA . 16219 1 464 . 1 1 44 44 TRP HB2 H 1 3.126 0.020 . 2 . . . . 44 TRP HB2 . 16219 1 465 . 1 1 44 44 TRP HB3 H 1 2.766 0.020 . 2 . . . . 44 TRP HB3 . 16219 1 466 . 1 1 44 44 TRP HD1 H 1 7.082 0.020 . 1 . . . . 44 TRP HD1 . 16219 1 467 . 1 1 44 44 TRP HE1 H 1 10.046 0.020 . 1 . . . . 44 TRP HE1 . 16219 1 468 . 1 1 44 44 TRP HZ2 H 1 7.310 0.020 . 1 . . . . 44 TRP HZ2 . 16219 1 469 . 1 1 44 44 TRP C C 13 174.244 0.400 . 1 . . . . 44 TRP C . 16219 1 470 . 1 1 44 44 TRP CA C 13 55.395 0.400 . 1 . . . . 44 TRP CA . 16219 1 471 . 1 1 44 44 TRP CB C 13 33.188 0.400 . 1 . . . . 44 TRP CB . 16219 1 472 . 1 1 44 44 TRP N N 15 120.183 0.400 . 1 . . . . 44 TRP N . 16219 1 473 . 1 1 44 44 TRP NE1 N 15 129.303 0.400 . 1 . . . . 44 TRP NE1 . 16219 1 474 . 1 1 45 45 TRP H H 1 9.655 0.020 . 1 . . . . 45 TRP H . 16219 1 475 . 1 1 45 45 TRP HA H 1 5.645 0.020 . 1 . . . . 45 TRP HA . 16219 1 476 . 1 1 45 45 TRP HB2 H 1 2.923 0.020 . 2 . . . . 45 TRP HB2 . 16219 1 477 . 1 1 45 45 TRP HB3 H 1 2.923 0.020 . 2 . . . . 45 TRP HB3 . 16219 1 478 . 1 1 45 45 TRP HD1 H 1 6.695 0.020 . 1 . . . . 45 TRP HD1 . 16219 1 479 . 1 1 45 45 TRP HE1 H 1 9.838 0.020 . 1 . . . . 45 TRP HE1 . 16219 1 480 . 1 1 45 45 TRP HZ2 H 1 7.142 0.020 . 1 . . . . 45 TRP HZ2 . 16219 1 481 . 1 1 45 45 TRP C C 13 175.243 0.400 . 1 . . . . 45 TRP C . 16219 1 482 . 1 1 45 45 TRP CA C 13 53.327 0.400 . 1 . . . . 45 TRP CA . 16219 1 483 . 1 1 45 45 TRP CB C 13 31.912 0.400 . 1 . . . . 45 TRP CB . 16219 1 484 . 1 1 45 45 TRP N N 15 122.090 0.400 . 1 . . . . 45 TRP N . 16219 1 485 . 1 1 45 45 TRP NE1 N 15 128.595 0.400 . 1 . . . . 45 TRP NE1 . 16219 1 486 . 1 1 46 46 TRP H H 1 9.299 0.020 . 1 . . . . 46 TRP H . 16219 1 487 . 1 1 46 46 TRP HA H 1 4.614 0.020 . 1 . . . . 46 TRP HA . 16219 1 488 . 1 1 46 46 TRP HB2 H 1 3.164 0.020 . 2 . . . . 46 TRP HB2 . 16219 1 489 . 1 1 46 46 TRP HB3 H 1 2.743 0.020 . 2 . . . . 46 TRP HB3 . 16219 1 490 . 1 1 46 46 TRP HD1 H 1 7.175 0.020 . 1 . . . . 46 TRP HD1 . 16219 1 491 . 1 1 46 46 TRP HE1 H 1 10.434 0.020 . 1 . . . . 46 TRP HE1 . 16219 1 492 . 1 1 46 46 TRP HZ2 H 1 7.420 0.020 . 1 . . . . 46 TRP HZ2 . 16219 1 493 . 1 1 46 46 TRP C C 13 174.041 0.400 . 1 . . . . 46 TRP C . 16219 1 494 . 1 1 46 46 TRP CA C 13 57.473 0.400 . 1 . . . . 46 TRP CA . 16219 1 495 . 1 1 46 46 TRP CB C 13 30.127 0.400 . 1 . . . . 46 TRP CB . 16219 1 496 . 1 1 46 46 TRP N N 15 125.019 0.400 . 1 . . . . 46 TRP N . 16219 1 497 . 1 1 46 46 TRP NE1 N 15 129.697 0.400 . 1 . . . . 46 TRP NE1 . 16219 1 498 . 1 1 47 47 ALA H H 1 8.684 0.020 . 1 . . . . 47 ALA H . 16219 1 499 . 1 1 47 47 ALA HA H 1 5.108 0.020 . 1 . . . . 47 ALA HA . 16219 1 500 . 1 1 47 47 ALA HB1 H 1 1.098 0.020 . 1 . . . . 47 ALA HB . 16219 1 501 . 1 1 47 47 ALA HB2 H 1 1.098 0.020 . 1 . . . . 47 ALA HB . 16219 1 502 . 1 1 47 47 ALA HB3 H 1 1.098 0.020 . 1 . . . . 47 ALA HB . 16219 1 503 . 1 1 47 47 ALA C C 13 174.187 0.400 . 1 . . . . 47 ALA C . 16219 1 504 . 1 1 47 47 ALA CA C 13 50.433 0.400 . 1 . . . . 47 ALA CA . 16219 1 505 . 1 1 47 47 ALA CB C 13 25.170 0.400 . 1 . . . . 47 ALA CB . 16219 1 506 . 1 1 47 47 ALA N N 15 132.958 0.400 . 1 . . . . 47 ALA N . 16219 1 507 . 1 1 48 48 THR H H 1 9.029 0.020 . 1 . . . . 48 THR H . 16219 1 508 . 1 1 48 48 THR HA H 1 4.868 0.020 . 1 . . . . 48 THR HA . 16219 1 509 . 1 1 48 48 THR HB H 1 3.944 0.020 . 1 . . . . 48 THR HB . 16219 1 510 . 1 1 48 48 THR HG21 H 1 1.143 0.020 . 1 . . . . 48 THR HG2 . 16219 1 511 . 1 1 48 48 THR HG22 H 1 1.143 0.020 . 1 . . . . 48 THR HG2 . 16219 1 512 . 1 1 48 48 THR HG23 H 1 1.143 0.020 . 1 . . . . 48 THR HG2 . 16219 1 513 . 1 1 48 48 THR C C 13 173.899 0.400 . 1 . . . . 48 THR C . 16219 1 514 . 1 1 48 48 THR CA C 13 61.076 0.400 . 1 . . . . 48 THR CA . 16219 1 515 . 1 1 48 48 THR CB C 13 71.048 0.400 . 1 . . . . 48 THR CB . 16219 1 516 . 1 1 48 48 THR CG2 C 13 22.250 0.400 . 1 . . . . 48 THR CG2 . 16219 1 517 . 1 1 48 48 THR N N 15 114.518 0.400 . 1 . . . . 48 THR N . 16219 1 518 . 1 1 49 49 LEU H H 1 8.570 0.020 . 1 . . . . 49 LEU H . 16219 1 519 . 1 1 49 49 LEU HA H 1 4.001 0.020 . 1 . . . . 49 LEU HA . 16219 1 520 . 1 1 49 49 LEU HB2 H 1 1.600 0.020 . 2 . . . . 49 LEU HB2 . 16219 1 521 . 1 1 49 49 LEU HB3 H 1 1.333 0.020 . 2 . . . . 49 LEU HB3 . 16219 1 522 . 1 1 49 49 LEU HD11 H 1 0.845 0.020 . 2 . . . . 49 LEU HD1 . 16219 1 523 . 1 1 49 49 LEU HD12 H 1 0.845 0.020 . 2 . . . . 49 LEU HD1 . 16219 1 524 . 1 1 49 49 LEU HD13 H 1 0.845 0.020 . 2 . . . . 49 LEU HD1 . 16219 1 525 . 1 1 49 49 LEU HD21 H 1 0.578 0.020 . 2 . . . . 49 LEU HD2 . 16219 1 526 . 1 1 49 49 LEU HD22 H 1 0.578 0.020 . 2 . . . . 49 LEU HD2 . 16219 1 527 . 1 1 49 49 LEU HD23 H 1 0.578 0.020 . 2 . . . . 49 LEU HD2 . 16219 1 528 . 1 1 49 49 LEU HG H 1 1.202 0.020 . 1 . . . . 49 LEU HG . 16219 1 529 . 1 1 49 49 LEU C C 13 174.763 0.400 . 1 . . . . 49 LEU C . 16219 1 530 . 1 1 49 49 LEU CA C 13 55.058 0.400 . 1 . . . . 49 LEU CA . 16219 1 531 . 1 1 49 49 LEU CB C 13 44.532 0.400 . 1 . . . . 49 LEU CB . 16219 1 532 . 1 1 49 49 LEU CD1 C 13 26.262 0.400 . 1 . . . . 49 LEU CD1 . 16219 1 533 . 1 1 49 49 LEU CD2 C 13 23.916 0.400 . 1 . . . . 49 LEU CD2 . 16219 1 534 . 1 1 49 49 LEU CG C 13 27.622 0.400 . 1 . . . . 49 LEU CG . 16219 1 535 . 1 1 49 49 LEU N N 15 129.588 0.400 . 1 . . . . 49 LEU N . 16219 1 536 . 1 1 50 50 LEU H H 1 8.366 0.020 . 1 . . . . 50 LEU H . 16219 1 537 . 1 1 50 50 LEU HA H 1 5.267 0.020 . 1 . . . . 50 LEU HA . 16219 1 538 . 1 1 50 50 LEU HB2 H 1 1.458 0.020 . 2 . . . . 50 LEU HB2 . 16219 1 539 . 1 1 50 50 LEU HB3 H 1 1.151 0.020 . 2 . . . . 50 LEU HB3 . 16219 1 540 . 1 1 50 50 LEU HD11 H 1 0.427 0.020 . 2 . . . . 50 LEU HD1 . 16219 1 541 . 1 1 50 50 LEU HD12 H 1 0.427 0.020 . 2 . . . . 50 LEU HD1 . 16219 1 542 . 1 1 50 50 LEU HD13 H 1 0.427 0.020 . 2 . . . . 50 LEU HD1 . 16219 1 543 . 1 1 50 50 LEU HD21 H 1 0.355 0.020 . 2 . . . . 50 LEU HD2 . 16219 1 544 . 1 1 50 50 LEU HD22 H 1 0.355 0.020 . 2 . . . . 50 LEU HD2 . 16219 1 545 . 1 1 50 50 LEU HD23 H 1 0.355 0.020 . 2 . . . . 50 LEU HD2 . 16219 1 546 . 1 1 50 50 LEU HG H 1 1.513 0.020 . 1 . . . . 50 LEU HG . 16219 1 547 . 1 1 50 50 LEU C C 13 178.082 0.400 . 1 . . . . 50 LEU C . 16219 1 548 . 1 1 50 50 LEU CA C 13 53.027 0.400 . 1 . . . . 50 LEU CA . 16219 1 549 . 1 1 50 50 LEU CB C 13 44.231 0.400 . 1 . . . . 50 LEU CB . 16219 1 550 . 1 1 50 50 LEU CD1 C 13 21.954 0.400 . 1 . . . . 50 LEU CD1 . 16219 1 551 . 1 1 50 50 LEU CD2 C 13 24.926 0.400 . 1 . . . . 50 LEU CD2 . 16219 1 552 . 1 1 50 50 LEU CG C 13 26.732 0.400 . 1 . . . . 50 LEU CG . 16219 1 553 . 1 1 50 50 LEU N N 15 127.030 0.400 . 1 . . . . 50 LEU N . 16219 1 554 . 1 1 51 51 ASP H H 1 8.516 0.020 . 1 . . . . 51 ASP H . 16219 1 555 . 1 1 51 51 ASP HA H 1 4.655 0.020 . 1 . . . . 51 ASP HA . 16219 1 556 . 1 1 51 51 ASP HB2 H 1 3.119 0.020 . 2 . . . . 51 ASP HB2 . 16219 1 557 . 1 1 51 51 ASP HB3 H 1 2.413 0.020 . 2 . . . . 51 ASP HB3 . 16219 1 558 . 1 1 51 51 ASP C C 13 178.703 0.400 . 1 . . . . 51 ASP C . 16219 1 559 . 1 1 51 51 ASP CA C 13 51.918 0.400 . 1 . . . . 51 ASP CA . 16219 1 560 . 1 1 51 51 ASP CB C 13 41.182 0.400 . 1 . . . . 51 ASP CB . 16219 1 561 . 1 1 51 51 ASP N N 15 120.283 0.400 . 1 . . . . 51 ASP N . 16219 1 562 . 1 1 52 52 GLU H H 1 8.656 0.020 . 1 . . . . 52 GLU H . 16219 1 563 . 1 1 52 52 GLU HA H 1 3.988 0.020 . 1 . . . . 52 GLU HA . 16219 1 564 . 1 1 52 52 GLU HB2 H 1 2.002 0.020 . 2 . . . . 52 GLU HB2 . 16219 1 565 . 1 1 52 52 GLU HB3 H 1 2.002 0.020 . 2 . . . . 52 GLU HB3 . 16219 1 566 . 1 1 52 52 GLU HG2 H 1 2.261 0.020 . 2 . . . . 52 GLU HG2 . 16219 1 567 . 1 1 52 52 GLU HG3 H 1 2.261 0.020 . 2 . . . . 52 GLU HG3 . 16219 1 568 . 1 1 52 52 GLU C C 13 176.831 0.400 . 1 . . . . 52 GLU C . 16219 1 569 . 1 1 52 52 GLU CA C 13 59.035 0.400 . 1 . . . . 52 GLU CA . 16219 1 570 . 1 1 52 52 GLU CB C 13 29.179 0.400 . 1 . . . . 52 GLU CB . 16219 1 571 . 1 1 52 52 GLU CG C 13 36.310 0.400 . 1 . . . . 52 GLU CG . 16219 1 572 . 1 1 52 52 GLU N N 15 117.843 0.400 . 1 . . . . 52 GLU N . 16219 1 573 . 1 1 53 53 ALA H H 1 8.073 0.020 . 1 . . . . 53 ALA H . 16219 1 574 . 1 1 53 53 ALA HA H 1 4.444 0.020 . 1 . . . . 53 ALA HA . 16219 1 575 . 1 1 53 53 ALA HB1 H 1 1.362 0.020 . 1 . . . . 53 ALA HB . 16219 1 576 . 1 1 53 53 ALA HB2 H 1 1.362 0.020 . 1 . . . . 53 ALA HB . 16219 1 577 . 1 1 53 53 ALA HB3 H 1 1.362 0.020 . 1 . . . . 53 ALA HB . 16219 1 578 . 1 1 53 53 ALA C C 13 177.944 0.400 . 1 . . . . 53 ALA C . 16219 1 579 . 1 1 53 53 ALA CA C 13 51.554 0.400 . 1 . . . . 53 ALA CA . 16219 1 580 . 1 1 53 53 ALA CB C 13 19.262 0.400 . 1 . . . . 53 ALA CB . 16219 1 581 . 1 1 53 53 ALA N N 15 121.901 0.400 . 1 . . . . 53 ALA N . 16219 1 582 . 1 1 54 54 GLY H H 1 8.075 0.020 . 1 . . . . 54 GLY H . 16219 1 583 . 1 1 54 54 GLY HA2 H 1 4.189 0.020 . 2 . . . . 54 GLY HA2 . 16219 1 584 . 1 1 54 54 GLY HA3 H 1 3.419 0.020 . 2 . . . . 54 GLY HA3 . 16219 1 585 . 1 1 54 54 GLY C C 13 174.074 0.400 . 1 . . . . 54 GLY C . 16219 1 586 . 1 1 54 54 GLY CA C 13 45.594 0.400 . 1 . . . . 54 GLY CA . 16219 1 587 . 1 1 54 54 GLY N N 15 108.577 0.400 . 1 . . . . 54 GLY N . 16219 1 588 . 1 1 55 55 GLY H H 1 9.060 0.020 . 1 . . . . 55 GLY H . 16219 1 589 . 1 1 55 55 GLY HA2 H 1 4.089 0.020 . 2 . . . . 55 GLY HA2 . 16219 1 590 . 1 1 55 55 GLY HA3 H 1 3.555 0.020 . 2 . . . . 55 GLY HA3 . 16219 1 591 . 1 1 55 55 GLY C C 13 172.508 0.400 . 1 . . . . 55 GLY C . 16219 1 592 . 1 1 55 55 GLY CA C 13 44.100 0.400 . 1 . . . . 55 GLY CA . 16219 1 593 . 1 1 55 55 GLY N N 15 111.714 0.400 . 1 . . . . 55 GLY N . 16219 1 594 . 1 1 56 56 ALA H H 1 8.227 0.020 . 1 . . . . 56 ALA H . 16219 1 595 . 1 1 56 56 ALA HA H 1 4.240 0.020 . 1 . . . . 56 ALA HA . 16219 1 596 . 1 1 56 56 ALA HB1 H 1 1.205 0.020 . 1 . . . . 56 ALA HB . 16219 1 597 . 1 1 56 56 ALA HB2 H 1 1.205 0.020 . 1 . . . . 56 ALA HB . 16219 1 598 . 1 1 56 56 ALA HB3 H 1 1.205 0.020 . 1 . . . . 56 ALA HB . 16219 1 599 . 1 1 56 56 ALA C C 13 178.513 0.400 . 1 . . . . 56 ALA C . 16219 1 600 . 1 1 56 56 ALA CA C 13 52.635 0.400 . 1 . . . . 56 ALA CA . 16219 1 601 . 1 1 56 56 ALA CB C 13 19.819 0.400 . 1 . . . . 56 ALA CB . 16219 1 602 . 1 1 56 56 ALA N N 15 122.606 0.400 . 1 . . . . 56 ALA N . 16219 1 603 . 1 1 57 57 VAL H H 1 9.258 0.020 . 1 . . . . 57 VAL H . 16219 1 604 . 1 1 57 57 VAL HA H 1 4.031 0.020 . 1 . . . . 57 VAL HA . 16219 1 605 . 1 1 57 57 VAL HB H 1 1.739 0.020 . 1 . . . . 57 VAL HB . 16219 1 606 . 1 1 57 57 VAL HG11 H 1 0.873 0.020 . 2 . . . . 57 VAL HG1 . 16219 1 607 . 1 1 57 57 VAL HG12 H 1 0.873 0.020 . 2 . . . . 57 VAL HG1 . 16219 1 608 . 1 1 57 57 VAL HG13 H 1 0.873 0.020 . 2 . . . . 57 VAL HG1 . 16219 1 609 . 1 1 57 57 VAL HG21 H 1 0.820 0.020 . 2 . . . . 57 VAL HG2 . 16219 1 610 . 1 1 57 57 VAL HG22 H 1 0.820 0.020 . 2 . . . . 57 VAL HG2 . 16219 1 611 . 1 1 57 57 VAL HG23 H 1 0.820 0.020 . 2 . . . . 57 VAL HG2 . 16219 1 612 . 1 1 57 57 VAL C C 13 175.906 0.400 . 1 . . . . 57 VAL C . 16219 1 613 . 1 1 57 57 VAL CA C 13 63.824 0.400 . 1 . . . . 57 VAL CA . 16219 1 614 . 1 1 57 57 VAL CB C 13 33.883 0.400 . 1 . . . . 57 VAL CB . 16219 1 615 . 1 1 57 57 VAL CG2 C 13 21.559 0.400 . 1 . . . . 57 VAL CG2 . 16219 1 616 . 1 1 57 57 VAL N N 15 123.205 0.400 . 1 . . . . 57 VAL N . 16219 1 617 . 1 1 58 58 ALA H H 1 7.457 0.020 . 1 . . . . 58 ALA H . 16219 1 618 . 1 1 58 58 ALA HA H 1 4.505 0.020 . 1 . . . . 58 ALA HA . 16219 1 619 . 1 1 58 58 ALA HB1 H 1 1.406 0.020 . 1 . . . . 58 ALA HB . 16219 1 620 . 1 1 58 58 ALA HB2 H 1 1.406 0.020 . 1 . . . . 58 ALA HB . 16219 1 621 . 1 1 58 58 ALA HB3 H 1 1.406 0.020 . 1 . . . . 58 ALA HB . 16219 1 622 . 1 1 58 58 ALA C C 13 174.547 0.400 . 1 . . . . 58 ALA C . 16219 1 623 . 1 1 58 58 ALA CA C 13 51.800 0.400 . 1 . . . . 58 ALA CA . 16219 1 624 . 1 1 58 58 ALA CB C 13 22.625 0.400 . 1 . . . . 58 ALA CB . 16219 1 625 . 1 1 58 58 ALA N N 15 118.971 0.400 . 1 . . . . 58 ALA N . 16219 1 626 . 1 1 59 59 GLN H H 1 8.407 0.020 . 1 . . . . 59 GLN H . 16219 1 627 . 1 1 59 59 GLN HA H 1 5.513 0.020 . 1 . . . . 59 GLN HA . 16219 1 628 . 1 1 59 59 GLN HB2 H 1 1.792 0.020 . 2 . . . . 59 GLN HB2 . 16219 1 629 . 1 1 59 59 GLN HB3 H 1 1.727 0.020 . 2 . . . . 59 GLN HB3 . 16219 1 630 . 1 1 59 59 GLN HG2 H 1 2.364 0.020 . 2 . . . . 59 GLN HG2 . 16219 1 631 . 1 1 59 59 GLN HG3 H 1 2.182 0.020 . 2 . . . . 59 GLN HG3 . 16219 1 632 . 1 1 59 59 GLN C C 13 174.511 0.400 . 1 . . . . 59 GLN C . 16219 1 633 . 1 1 59 59 GLN CA C 13 53.932 0.400 . 1 . . . . 59 GLN CA . 16219 1 634 . 1 1 59 59 GLN CB C 13 33.055 0.400 . 1 . . . . 59 GLN CB . 16219 1 635 . 1 1 59 59 GLN CG C 13 33.860 0.400 . 1 . . . . 59 GLN CG . 16219 1 636 . 1 1 59 59 GLN N N 15 116.341 0.400 . 1 . . . . 59 GLN N . 16219 1 637 . 1 1 60 60 GLY H H 1 7.919 0.020 . 1 . . . . 60 GLY H . 16219 1 638 . 1 1 60 60 GLY HA2 H 1 3.461 0.020 . 2 . . . . 60 GLY HA2 . 16219 1 639 . 1 1 60 60 GLY HA3 H 1 2.311 0.020 . 2 . . . . 60 GLY HA3 . 16219 1 640 . 1 1 60 60 GLY C C 13 170.541 0.400 . 1 . . . . 60 GLY C . 16219 1 641 . 1 1 60 60 GLY CA C 13 44.802 0.400 . 1 . . . . 60 GLY CA . 16219 1 642 . 1 1 60 60 GLY N N 15 109.007 0.400 . 1 . . . . 60 GLY N . 16219 1 643 . 1 1 61 61 TYR H H 1 8.590 0.020 . 1 . . . . 61 TYR H . 16219 1 644 . 1 1 61 61 TYR HA H 1 5.500 0.020 . 1 . . . . 61 TYR HA . 16219 1 645 . 1 1 61 61 TYR HB2 H 1 2.983 0.020 . 2 . . . . 61 TYR HB2 . 16219 1 646 . 1 1 61 61 TYR HB3 H 1 2.442 0.020 . 2 . . . . 61 TYR HB3 . 16219 1 647 . 1 1 61 61 TYR HD1 H 1 7.061 0.020 . 1 . . . . 61 TYR HD1 . 16219 1 648 . 1 1 61 61 TYR HD2 H 1 7.061 0.020 . 1 . . . . 61 TYR HD2 . 16219 1 649 . 1 1 61 61 TYR C C 13 176.777 0.400 . 1 . . . . 61 TYR C . 16219 1 650 . 1 1 61 61 TYR CA C 13 59.244 0.400 . 1 . . . . 61 TYR CA . 16219 1 651 . 1 1 61 61 TYR CB C 13 40.500 0.400 . 1 . . . . 61 TYR CB . 16219 1 652 . 1 1 61 61 TYR N N 15 117.701 0.400 . 1 . . . . 61 TYR N . 16219 1 653 . 1 1 62 62 VAL H H 1 9.389 0.020 . 1 . . . . 62 VAL H . 16219 1 654 . 1 1 62 62 VAL HA H 1 4.929 0.020 . 1 . . . . 62 VAL HA . 16219 1 655 . 1 1 62 62 VAL HB H 1 1.656 0.020 . 1 . . . . 62 VAL HB . 16219 1 656 . 1 1 62 62 VAL HG11 H 1 0.731 0.020 . 2 . . . . 62 VAL HG1 . 16219 1 657 . 1 1 62 62 VAL HG12 H 1 0.731 0.020 . 2 . . . . 62 VAL HG1 . 16219 1 658 . 1 1 62 62 VAL HG13 H 1 0.731 0.020 . 2 . . . . 62 VAL HG1 . 16219 1 659 . 1 1 62 62 VAL HG21 H 1 0.357 0.020 . 2 . . . . 62 VAL HG2 . 16219 1 660 . 1 1 62 62 VAL HG22 H 1 0.357 0.020 . 2 . . . . 62 VAL HG2 . 16219 1 661 . 1 1 62 62 VAL HG23 H 1 0.357 0.020 . 2 . . . . 62 VAL HG2 . 16219 1 662 . 1 1 62 62 VAL CA C 13 57.064 0.400 . 1 . . . . 62 VAL CA . 16219 1 663 . 1 1 62 62 VAL CB C 13 32.882 0.400 . 1 . . . . 62 VAL CB . 16219 1 664 . 1 1 62 62 VAL CG1 C 13 23.567 0.400 . 1 . . . . 62 VAL CG1 . 16219 1 665 . 1 1 62 62 VAL CG2 C 13 19.455 0.400 . 1 . . . . 62 VAL CG2 . 16219 1 666 . 1 1 62 62 VAL N N 15 112.334 0.400 . 1 . . . . 62 VAL N . 16219 1 667 . 1 1 63 63 PRO HA H 1 3.628 0.020 . 1 . . . . 63 PRO HA . 16219 1 668 . 1 1 63 63 PRO HB2 H 1 1.490 0.020 . 2 . . . . 63 PRO HB2 . 16219 1 669 . 1 1 63 63 PRO HB3 H 1 1.210 0.020 . 2 . . . . 63 PRO HB3 . 16219 1 670 . 1 1 63 63 PRO C C 13 179.054 0.400 . 1 . . . . 63 PRO C . 16219 1 671 . 1 1 63 63 PRO CA C 13 62.533 0.400 . 1 . . . . 63 PRO CA . 16219 1 672 . 1 1 63 63 PRO CB C 13 31.391 0.400 . 1 . . . . 63 PRO CB . 16219 1 673 . 1 1 64 64 HIS H H 1 7.304 0.020 . 1 . . . . 64 HIS H . 16219 1 674 . 1 1 64 64 HIS HA H 1 2.322 0.020 . 1 . . . . 64 HIS HA . 16219 1 675 . 1 1 64 64 HIS HB2 H 1 2.237 0.020 . 2 . . . . 64 HIS HB2 . 16219 1 676 . 1 1 64 64 HIS HB3 H 1 1.739 0.020 . 2 . . . . 64 HIS HB3 . 16219 1 677 . 1 1 64 64 HIS C C 13 173.824 0.400 . 1 . . . . 64 HIS C . 16219 1 678 . 1 1 64 64 HIS CA C 13 58.121 0.400 . 1 . . . . 64 HIS CA . 16219 1 679 . 1 1 64 64 HIS N N 15 120.798 0.400 . 1 . . . . 64 HIS N . 16219 1 680 . 1 1 65 65 ASN H H 1 7.288 0.020 . 1 . . . . 65 ASN H . 16219 1 681 . 1 1 65 65 ASN HA H 1 4.208 0.020 . 1 . . . . 65 ASN HA . 16219 1 682 . 1 1 65 65 ASN HB2 H 1 2.804 0.020 . 2 . . . . 65 ASN HB2 . 16219 1 683 . 1 1 65 65 ASN HB3 H 1 1.719 0.020 . 2 . . . . 65 ASN HB3 . 16219 1 684 . 1 1 65 65 ASN C C 13 174.877 0.400 . 1 . . . . 65 ASN C . 16219 1 685 . 1 1 65 65 ASN CA C 13 52.201 0.400 . 1 . . . . 65 ASN CA . 16219 1 686 . 1 1 65 65 ASN CB C 13 36.267 0.400 . 1 . . . . 65 ASN CB . 16219 1 687 . 1 1 65 65 ASN N N 15 112.894 0.400 . 1 . . . . 65 ASN N . 16219 1 688 . 1 1 66 66 TYR H H 1 7.268 0.020 . 1 . . . . 66 TYR H . 16219 1 689 . 1 1 66 66 TYR HA H 1 4.621 0.020 . 1 . . . . 66 TYR HA . 16219 1 690 . 1 1 66 66 TYR HB2 H 1 3.379 0.020 . 2 . . . . 66 TYR HB2 . 16219 1 691 . 1 1 66 66 TYR HB3 H 1 2.905 0.020 . 2 . . . . 66 TYR HB3 . 16219 1 692 . 1 1 66 66 TYR HD1 H 1 6.827 0.020 . 1 . . . . 66 TYR HD1 . 16219 1 693 . 1 1 66 66 TYR HD2 H 1 6.827 0.020 . 1 . . . . 66 TYR HD2 . 16219 1 694 . 1 1 66 66 TYR C C 13 173.380 0.400 . 1 . . . . 66 TYR C . 16219 1 695 . 1 1 66 66 TYR CA C 13 58.816 0.400 . 1 . . . . 66 TYR CA . 16219 1 696 . 1 1 66 66 TYR CB C 13 39.495 0.400 . 1 . . . . 66 TYR CB . 16219 1 697 . 1 1 66 66 TYR N N 15 119.366 0.400 . 1 . . . . 66 TYR N . 16219 1 698 . 1 1 67 67 LEU H H 1 7.150 0.020 . 1 . . . . 67 LEU H . 16219 1 699 . 1 1 67 67 LEU HA H 1 5.085 0.020 . 1 . . . . 67 LEU HA . 16219 1 700 . 1 1 67 67 LEU HB2 H 1 1.348 0.020 . 2 . . . . 67 LEU HB2 . 16219 1 701 . 1 1 67 67 LEU HB3 H 1 1.181 0.020 . 2 . . . . 67 LEU HB3 . 16219 1 702 . 1 1 67 67 LEU HD11 H 1 -0.112 0.020 . 2 . . . . 67 LEU HD1 . 16219 1 703 . 1 1 67 67 LEU HD12 H 1 -0.112 0.020 . 2 . . . . 67 LEU HD1 . 16219 1 704 . 1 1 67 67 LEU HD13 H 1 -0.112 0.020 . 2 . . . . 67 LEU HD1 . 16219 1 705 . 1 1 67 67 LEU HD21 H 1 -0.199 0.020 . 2 . . . . 67 LEU HD2 . 16219 1 706 . 1 1 67 67 LEU HD22 H 1 -0.199 0.020 . 2 . . . . 67 LEU HD2 . 16219 1 707 . 1 1 67 67 LEU HD23 H 1 -0.199 0.020 . 2 . . . . 67 LEU HD2 . 16219 1 708 . 1 1 67 67 LEU HG H 1 0.963 0.020 . 1 . . . . 67 LEU HG . 16219 1 709 . 1 1 67 67 LEU C C 13 175.944 0.400 . 1 . . . . 67 LEU C . 16219 1 710 . 1 1 67 67 LEU CA C 13 54.125 0.400 . 1 . . . . 67 LEU CA . 16219 1 711 . 1 1 67 67 LEU CB C 13 45.153 0.400 . 1 . . . . 67 LEU CB . 16219 1 712 . 1 1 67 67 LEU CD1 C 13 22.928 0.400 . 1 . . . . 67 LEU CD1 . 16219 1 713 . 1 1 67 67 LEU CD2 C 13 25.025 0.400 . 1 . . . . 67 LEU CD2 . 16219 1 714 . 1 1 67 67 LEU CG C 13 29.947 0.400 . 1 . . . . 67 LEU CG . 16219 1 715 . 1 1 67 67 LEU N N 15 121.663 0.400 . 1 . . . . 67 LEU N . 16219 1 716 . 1 1 68 68 ALA H H 1 8.732 0.020 . 1 . . . . 68 ALA H . 16219 1 717 . 1 1 68 68 ALA HA H 1 4.804 0.020 . 1 . . . . 68 ALA HA . 16219 1 718 . 1 1 68 68 ALA HB1 H 1 1.278 0.020 . 1 . . . . 68 ALA HB . 16219 1 719 . 1 1 68 68 ALA HB2 H 1 1.278 0.020 . 1 . . . . 68 ALA HB . 16219 1 720 . 1 1 68 68 ALA HB3 H 1 1.278 0.020 . 1 . . . . 68 ALA HB . 16219 1 721 . 1 1 68 68 ALA C C 13 176.486 0.400 . 1 . . . . 68 ALA C . 16219 1 722 . 1 1 68 68 ALA CA C 13 50.405 0.400 . 1 . . . . 68 ALA CA . 16219 1 723 . 1 1 68 68 ALA CB C 13 22.790 0.400 . 1 . . . . 68 ALA CB . 16219 1 724 . 1 1 68 68 ALA N N 15 121.777 0.400 . 1 . . . . 68 ALA N . 16219 1 725 . 1 1 69 69 GLU H H 1 8.942 0.020 . 1 . . . . 69 GLU H . 16219 1 726 . 1 1 69 69 GLU HA H 1 3.569 0.020 . 1 . . . . 69 GLU HA . 16219 1 727 . 1 1 69 69 GLU HB2 H 1 1.743 0.020 . 2 . . . . 69 GLU HB2 . 16219 1 728 . 1 1 69 69 GLU HB3 H 1 1.743 0.020 . 2 . . . . 69 GLU HB3 . 16219 1 729 . 1 1 69 69 GLU HG2 H 1 1.831 0.020 . 2 . . . . 69 GLU HG2 . 16219 1 730 . 1 1 69 69 GLU HG3 H 1 1.831 0.020 . 2 . . . . 69 GLU HG3 . 16219 1 731 . 1 1 69 69 GLU C C 13 176.376 0.400 . 1 . . . . 69 GLU C . 16219 1 732 . 1 1 69 69 GLU CA C 13 57.676 0.400 . 1 . . . . 69 GLU CA . 16219 1 733 . 1 1 69 69 GLU CB C 13 30.127 0.400 . 1 . . . . 69 GLU CB . 16219 1 734 . 1 1 69 69 GLU CG C 13 36.890 0.400 . 1 . . . . 69 GLU CG . 16219 1 735 . 1 1 69 69 GLU N N 15 124.121 0.400 . 1 . . . . 69 GLU N . 16219 1 736 . 1 1 70 70 ARG H H 1 8.497 0.020 . 1 . . . . 70 ARG H . 16219 1 737 . 1 1 70 70 ARG HA H 1 4.250 0.020 . 1 . . . . 70 ARG HA . 16219 1 738 . 1 1 70 70 ARG HB2 H 1 1.691 0.020 . 2 . . . . 70 ARG HB2 . 16219 1 739 . 1 1 70 70 ARG HB3 H 1 1.416 0.020 . 2 . . . . 70 ARG HB3 . 16219 1 740 . 1 1 70 70 ARG HD2 H 1 3.004 0.020 . 2 . . . . 70 ARG HD2 . 16219 1 741 . 1 1 70 70 ARG HD3 H 1 3.004 0.020 . 2 . . . . 70 ARG HD3 . 16219 1 742 . 1 1 70 70 ARG HG2 H 1 1.529 0.020 . 2 . . . . 70 ARG HG2 . 16219 1 743 . 1 1 70 70 ARG HG3 H 1 1.529 0.020 . 2 . . . . 70 ARG HG3 . 16219 1 744 . 1 1 70 70 ARG C C 13 175.555 0.400 . 1 . . . . 70 ARG C . 16219 1 745 . 1 1 70 70 ARG CA C 13 55.904 0.400 . 1 . . . . 70 ARG CA . 16219 1 746 . 1 1 70 70 ARG CB C 13 31.793 0.400 . 1 . . . . 70 ARG CB . 16219 1 747 . 1 1 70 70 ARG CG C 13 27.273 0.400 . 1 . . . . 70 ARG CG . 16219 1 748 . 1 1 70 70 ARG N N 15 126.081 0.400 . 1 . . . . 70 ARG N . 16219 1 749 . 1 1 71 71 GLU H H 1 8.639 0.020 . 1 . . . . 71 GLU H . 16219 1 750 . 1 1 71 71 GLU HA H 1 4.255 0.020 . 1 . . . . 71 GLU HA . 16219 1 751 . 1 1 71 71 GLU HB2 H 1 2.032 0.020 . 2 . . . . 71 GLU HB2 . 16219 1 752 . 1 1 71 71 GLU HB3 H 1 1.899 0.020 . 2 . . . . 71 GLU HB3 . 16219 1 753 . 1 1 71 71 GLU HG2 H 1 2.228 0.020 . 2 . . . . 71 GLU HG2 . 16219 1 754 . 1 1 71 71 GLU HG3 H 1 2.181 0.020 . 2 . . . . 71 GLU HG3 . 16219 1 755 . 1 1 71 71 GLU C C 13 175.757 0.400 . 1 . . . . 71 GLU C . 16219 1 756 . 1 1 71 71 GLU CA C 13 57.136 0.400 . 1 . . . . 71 GLU CA . 16219 1 757 . 1 1 71 71 GLU CB C 13 30.593 0.400 . 1 . . . . 71 GLU CB . 16219 1 758 . 1 1 71 71 GLU CG C 13 36.540 0.400 . 1 . . . . 71 GLU CG . 16219 1 759 . 1 1 71 71 GLU N N 15 124.727 0.400 . 1 . . . . 71 GLU N . 16219 1 760 . 1 1 72 72 THR H H 1 7.726 0.020 . 1 . . . . 72 THR H . 16219 1 761 . 1 1 72 72 THR HA H 1 4.053 0.020 . 1 . . . . 72 THR HA . 16219 1 762 . 1 1 72 72 THR HB H 1 4.053 0.020 . 1 . . . . 72 THR HB . 16219 1 763 . 1 1 72 72 THR HG21 H 1 0.873 0.020 . 1 . . . . 72 THR HG2 . 16219 1 764 . 1 1 72 72 THR HG22 H 1 0.873 0.020 . 1 . . . . 72 THR HG2 . 16219 1 765 . 1 1 72 72 THR HG23 H 1 0.873 0.020 . 1 . . . . 72 THR HG2 . 16219 1 766 . 1 1 72 72 THR CA C 13 63.246 0.400 . 1 . . . . 72 THR CA . 16219 1 767 . 1 1 72 72 THR CB C 13 70.798 0.400 . 1 . . . . 72 THR CB . 16219 1 768 . 1 1 72 72 THR N N 15 119.877 0.400 . 1 . . . . 72 THR N . 16219 1 stop_ save_