data_18046 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18046 _Entry.Title ; Sixth Gelsolin-like domain of villin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-07 _Entry.Accession_date 2011-11-07 _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 'NMR, 10 STRUCTURES' _Entry.Details 'Sixth Gelsolin-like domain of villin' _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 Danielle Pfaff . A. . 18046 2 Jacob Brockerman . . . 18046 3 Stanislav Fedechkin . . . 18046 4 Lucian Burns . . . 18046 5 Fengli Zhang . . . 18046 6 'C. James' McKnight . . . 18046 7 Serge Smirnov . L. . 18046 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' . 18046 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID beta-core . 18046 CYANA . 18046 'gelsolin-like domains' . 18046 'modular protein' . 18046 NMR . 18046 villin . 18046 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18046 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 423 18046 '15N chemical shifts' 108 18046 '1H chemical shifts' 631 18046 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 . . 2014-02-26 2011-11-07 update BMRB 'update entry citation' 18046 1 . . 2012-11-05 2011-11-07 original author 'original release' 18046 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15097 'Domain six is part of the larger D6-HP villin fragment' 18046 PDB 2LLF 'BMRB Entry Tracking System' 18046 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18046 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24070253 _Citation.Full_citation . _Citation.Title 'Gelsolin-like activation of villin: calcium sensitivity of the long helix in domain 6.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 52 _Citation.Journal_issue 45 _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 7890 _Citation.Page_last 7900 _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 Stanislav Fedechkin . O. . 18046 1 2 Jacob Brockerman . . . 18046 1 3 Danielle Pfaff . A. . 18046 1 4 Lucian Burns . . . 18046 1 5 Terry Webb . . . 18046 1 6 Alexander Nelson . . . 18046 1 7 Fengli Zhang . . . 18046 1 8 Anton Sabantsev . V. . 18046 1 9 Alexey Melnikov . S. . 18046 1 10 'C. James' McKnight . . . 18046 1 11 Serge Smirnov . L. . 18046 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18046 _Assembly.ID 1 _Assembly.Name D6 _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 D6 1 $D6 A . yes native no no . . . 18046 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D6 _Entity.Sf_category entity _Entity.Sf_framecode D6 _Entity.Entry_ID 18046 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name D6 _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 ; PRLFECSNKTGRFLATEIVD FTQDDLDENDVYLLDTWDQI FFWIGKGANESEKEAAAETA QEYLRSHPGSRDLDTPIIVV KQGFEPPTFTGWFMAWDPLC WSDRKSY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Corresponds to 107 residue polypeptide from villin [gallus gallus] starting at position 619 and ending at 725' _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'gelsolin-like domain six' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12427.814 _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 15097 . D6-HP . . . . . 100.00 208 100.00 100.00 7.41e-73 . . . . 18046 1 2 no BMRB 19497 . Villin_domain_6 . . . . . 100.00 107 100.00 100.00 1.64e-72 . . . . 18046 1 3 no PDB 2LLF . "Sixth Gelsolin-like Domain Of Villin In 5 Mm Cacl2" . . . . . 99.07 107 100.00 100.00 1.63e-71 . . . . 18046 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 1 PRO . 18046 1 2 2 ARG . 18046 1 3 3 LEU . 18046 1 4 4 PHE . 18046 1 5 5 GLU . 18046 1 6 6 CYS . 18046 1 7 7 SER . 18046 1 8 8 ASN . 18046 1 9 9 LYS . 18046 1 10 10 THR . 18046 1 11 11 GLY . 18046 1 12 12 ARG . 18046 1 13 13 PHE . 18046 1 14 14 LEU . 18046 1 15 15 ALA . 18046 1 16 16 THR . 18046 1 17 17 GLU . 18046 1 18 18 ILE . 18046 1 19 19 VAL . 18046 1 20 20 ASP . 18046 1 21 21 PHE . 18046 1 22 22 THR . 18046 1 23 23 GLN . 18046 1 24 24 ASP . 18046 1 25 25 ASP . 18046 1 26 26 LEU . 18046 1 27 27 ASP . 18046 1 28 28 GLU . 18046 1 29 29 ASN . 18046 1 30 30 ASP . 18046 1 31 31 VAL . 18046 1 32 32 TYR . 18046 1 33 33 LEU . 18046 1 34 34 LEU . 18046 1 35 35 ASP . 18046 1 36 36 THR . 18046 1 37 37 TRP . 18046 1 38 38 ASP . 18046 1 39 39 GLN . 18046 1 40 40 ILE . 18046 1 41 41 PHE . 18046 1 42 42 PHE . 18046 1 43 43 TRP . 18046 1 44 44 ILE . 18046 1 45 45 GLY . 18046 1 46 46 LYS . 18046 1 47 47 GLY . 18046 1 48 48 ALA . 18046 1 49 49 ASN . 18046 1 50 50 GLU . 18046 1 51 51 SER . 18046 1 52 52 GLU . 18046 1 53 53 LYS . 18046 1 54 54 GLU . 18046 1 55 55 ALA . 18046 1 56 56 ALA . 18046 1 57 57 ALA . 18046 1 58 58 GLU . 18046 1 59 59 THR . 18046 1 60 60 ALA . 18046 1 61 61 GLN . 18046 1 62 62 GLU . 18046 1 63 63 TYR . 18046 1 64 64 LEU . 18046 1 65 65 ARG . 18046 1 66 66 SER . 18046 1 67 67 HIS . 18046 1 68 68 PRO . 18046 1 69 69 GLY . 18046 1 70 70 SER . 18046 1 71 71 ARG . 18046 1 72 72 ASP . 18046 1 73 73 LEU . 18046 1 74 74 ASP . 18046 1 75 75 THR . 18046 1 76 76 PRO . 18046 1 77 77 ILE . 18046 1 78 78 ILE . 18046 1 79 79 VAL . 18046 1 80 80 VAL . 18046 1 81 81 LYS . 18046 1 82 82 GLN . 18046 1 83 83 GLY . 18046 1 84 84 PHE . 18046 1 85 85 GLU . 18046 1 86 86 PRO . 18046 1 87 87 PRO . 18046 1 88 88 THR . 18046 1 89 89 PHE . 18046 1 90 90 THR . 18046 1 91 91 GLY . 18046 1 92 92 TRP . 18046 1 93 93 PHE . 18046 1 94 94 MET . 18046 1 95 95 ALA . 18046 1 96 96 TRP . 18046 1 97 97 ASP . 18046 1 98 98 PRO . 18046 1 99 99 LEU . 18046 1 100 100 CYS . 18046 1 101 101 TRP . 18046 1 102 102 SER . 18046 1 103 103 ASP . 18046 1 104 104 ARG . 18046 1 105 105 LYS . 18046 1 106 106 SER . 18046 1 107 107 TYR . 18046 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 . PRO 1 1 18046 1 . ARG 2 2 18046 1 . LEU 3 3 18046 1 . PHE 4 4 18046 1 . GLU 5 5 18046 1 . CYS 6 6 18046 1 . SER 7 7 18046 1 . ASN 8 8 18046 1 . LYS 9 9 18046 1 . THR 10 10 18046 1 . GLY 11 11 18046 1 . ARG 12 12 18046 1 . PHE 13 13 18046 1 . LEU 14 14 18046 1 . ALA 15 15 18046 1 . THR 16 16 18046 1 . GLU 17 17 18046 1 . ILE 18 18 18046 1 . VAL 19 19 18046 1 . ASP 20 20 18046 1 . PHE 21 21 18046 1 . THR 22 22 18046 1 . GLN 23 23 18046 1 . ASP 24 24 18046 1 . ASP 25 25 18046 1 . LEU 26 26 18046 1 . ASP 27 27 18046 1 . GLU 28 28 18046 1 . ASN 29 29 18046 1 . ASP 30 30 18046 1 . VAL 31 31 18046 1 . TYR 32 32 18046 1 . LEU 33 33 18046 1 . LEU 34 34 18046 1 . ASP 35 35 18046 1 . THR 36 36 18046 1 . TRP 37 37 18046 1 . ASP 38 38 18046 1 . GLN 39 39 18046 1 . ILE 40 40 18046 1 . PHE 41 41 18046 1 . PHE 42 42 18046 1 . TRP 43 43 18046 1 . ILE 44 44 18046 1 . GLY 45 45 18046 1 . LYS 46 46 18046 1 . GLY 47 47 18046 1 . ALA 48 48 18046 1 . ASN 49 49 18046 1 . GLU 50 50 18046 1 . SER 51 51 18046 1 . GLU 52 52 18046 1 . LYS 53 53 18046 1 . GLU 54 54 18046 1 . ALA 55 55 18046 1 . ALA 56 56 18046 1 . ALA 57 57 18046 1 . GLU 58 58 18046 1 . THR 59 59 18046 1 . ALA 60 60 18046 1 . GLN 61 61 18046 1 . GLU 62 62 18046 1 . TYR 63 63 18046 1 . LEU 64 64 18046 1 . ARG 65 65 18046 1 . SER 66 66 18046 1 . HIS 67 67 18046 1 . PRO 68 68 18046 1 . GLY 69 69 18046 1 . SER 70 70 18046 1 . ARG 71 71 18046 1 . ASP 72 72 18046 1 . LEU 73 73 18046 1 . ASP 74 74 18046 1 . THR 75 75 18046 1 . PRO 76 76 18046 1 . ILE 77 77 18046 1 . ILE 78 78 18046 1 . VAL 79 79 18046 1 . VAL 80 80 18046 1 . LYS 81 81 18046 1 . GLN 82 82 18046 1 . GLY 83 83 18046 1 . PHE 84 84 18046 1 . GLU 85 85 18046 1 . PRO 86 86 18046 1 . PRO 87 87 18046 1 . THR 88 88 18046 1 . PHE 89 89 18046 1 . THR 90 90 18046 1 . GLY 91 91 18046 1 . TRP 92 92 18046 1 . PHE 93 93 18046 1 . MET 94 94 18046 1 . ALA 95 95 18046 1 . TRP 96 96 18046 1 . ASP 97 97 18046 1 . PRO 98 98 18046 1 . LEU 99 99 18046 1 . CYS 100 100 18046 1 . TRP 101 101 18046 1 . SER 102 102 18046 1 . ASP 103 103 18046 1 . ARG 104 104 18046 1 . LYS 105 105 18046 1 . SER 106 106 18046 1 . TYR 107 107 18046 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 18046 _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 $D6 . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 18046 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 18046 _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 $D6 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET31 . . . . . . 18046 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18046 _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 H2O 'natural abundance' . . . . . . 50 . . M . . . . 18046 1 2 D2O [U-2H] . . . . . . 5 . . M . . . . 18046 1 3 DTT [U-2H] . . . . . . 10 . . mM . . . . 18046 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 18046 1 5 'Calcium Chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 18046 1 6 PIPES [U-2H] . . . . . . 20 . . mM . . . . 18046 1 7 D6 '[U-99% 13C; U-99% 15N]' . . 1 $D6 . . 1 . . mM . . . . 18046 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18046 _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 H2O 'natural abundance' . . . . . . 50 . . M . . . . 18046 2 2 D2O [U-2H] . . . . . . 5 . . M . . . . 18046 2 3 DTT [U-2H] . . . . . . 10 . . mM . . . . 18046 2 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 18046 2 5 'Calcium Chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 18046 2 6 PIPES [U-2H] . . . . . . 20 . . mM . . . . 18046 2 7 D6 'natural abundance' . . 1 $D6 . . 1 . . mM . . . . 18046 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18046 _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 D2O [U-2H] . . . . . . 55 . . M . . . . 18046 3 2 DTT [U-2H] . . . . . . 10 . . mM . . . . 18046 3 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 18046 3 4 'Calcium Chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 18046 3 5 PIPES [U-2H] . . . . . . 20 . . mM . . . . 18046 3 6 D6 'natural abundance' . . 1 $D6 . . 1 . . mM . . . . 18046 3 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 18046 _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 7 . pH 18046 1 pressure 1 . atm 18046 1 temperature 273 . K 18046 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18046 _Sample_condition_list.ID 2 _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 7 . pH 18046 2 pressure 1 . atm 18046 2 temperature 273 . K 18046 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 18046 _Sample_condition_list.ID 3 _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 7 . pH 18046 3 pressure 1 . atm 18046 3 temperature 273 . K 18046 3 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18046 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18046 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18046 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18046 _Software.ID 2 _Software.Name NMRView _Software.Version 5.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18046 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 18046 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18046 _Software.ID 3 _Software.Name NMRPipe _Software.Version 5.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18046 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18046 3 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 18046 _Software.ID 4 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 18046 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18046 4 stop_ save_ save_PREDITOR _Software.Sf_category software _Software.Sf_framecode PREDITOR _Software.Entry_ID 18046 _Software.ID 5 _Software.Name PREDITOR _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Berjanskii MV, Neal S, Wishart DS' 'Department of Computing Science, University of Alberta, Edmonton, AB, Canada' http://wishart.biology.ualberta.ca/shiftor/cgi-bin/preditor_current.py 18046 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'dihedral prediction' 18046 5 'geometry optimization' 18046 5 'structure solution' 18046 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18046 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'NHMFL,Florida State University, Tallahassee, FL' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 720 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18046 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Department of Chemistry, Western Washington University, Bellingham, WA' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18046 _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 INOVA . 720 'NHMFL,Florida State University, Tallahassee, FL' . . 18046 1 2 spectrometer_2 Varian INOVA . 500 'Department of Chemistry, Western Washington University, Bellingham, WA' . . 18046 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 18046 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 6 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 13 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 14 HN(CA)CO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 15 HNCO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 16 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 17 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 18 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 19 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 1 20 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18046 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 18046 _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 TSP 'methyl protons' . . . . ppm 0 na indirect 0.251449530 other . . . . . . . . 18046 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 18046 1 N 15 TSP 'methyl protons' . . . . ppm 0 na indirect 0.101329118 other . . . . . . . . 18046 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 18046 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18046 1 2 '3D HNCACB' . . . 18046 1 3 '3D CBCA(CO)NH' . . . 18046 1 5 '3D HNHA' . . . 18046 1 7 '3D HBHA(CO)NH' . . . 18046 1 12 '3D HCCH-TOCSY' . . . 18046 1 13 '3D HCCH-COSY' . . . 18046 1 14 HN(CA)CO . . . 18046 1 15 HNCO . . . 18046 1 16 '2D 1H-1H TOCSY' . . . 18046 1 19 '2D 1H-13C HSQC aliphatic' . . . 18046 1 20 '2D 1H-13C HSQC aromatic' . . . 18046 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 PRO HA H 1 4.640 0.01 . 1 . . . A 1 PRO HA . 18046 1 2 . 1 1 1 1 PRO HB2 H 1 1.750 0.01 . 2 . . . A 1 PRO HB2 . 18046 1 3 . 1 1 1 1 PRO HB3 H 1 1.750 0.01 . 2 . . . A 1 PRO HB3 . 18046 1 4 . 1 1 1 1 PRO HD2 H 1 3.640 0.01 . 2 . . . A 1 PRO HD2 . 18046 1 5 . 1 1 1 1 PRO HD3 H 1 3.370 0.01 . 2 . . . A 1 PRO HD3 . 18046 1 6 . 1 1 1 1 PRO C C 13 171.725 0.1 . 1 . . . A 1 PRO C . 18046 1 7 . 1 1 1 1 PRO CA C 13 62.700 0.1 . 1 . . . A 1 PRO CA . 18046 1 8 . 1 1 1 1 PRO CB C 13 33.720 0.1 . 1 . . . A 1 PRO CB . 18046 1 9 . 1 1 1 1 PRO CG C 13 26.560 0.1 . 1 . . . A 1 PRO CG . 18046 1 10 . 1 1 1 1 PRO CD C 13 49.330 0.1 . 1 . . . A 1 PRO CD . 18046 1 11 . 1 1 2 2 ARG H H 1 8.108 0.01 . 1 . . . A 2 ARG H . 18046 1 12 . 1 1 2 2 ARG HA H 1 5.050 0.01 . 1 . . . A 2 ARG HA . 18046 1 13 . 1 1 2 2 ARG HB2 H 1 1.780 0.01 . 2 . . . A 2 ARG HB2 . 18046 1 14 . 1 1 2 2 ARG HB3 H 1 1.570 0.01 . 2 . . . A 2 ARG HB3 . 18046 1 15 . 1 1 2 2 ARG HD2 H 1 3.200 0.01 . 2 . . . A 2 ARG HD2 . 18046 1 16 . 1 1 2 2 ARG HD3 H 1 3.200 0.01 . 2 . . . A 2 ARG HD3 . 18046 1 17 . 1 1 2 2 ARG C C 13 172.726 0.1 . 1 . . . A 2 ARG C . 18046 1 18 . 1 1 2 2 ARG CA C 13 55.200 0.1 . 1 . . . A 2 ARG CA . 18046 1 19 . 1 1 2 2 ARG CB C 13 29.900 0.1 . 1 . . . A 2 ARG CB . 18046 1 20 . 1 1 2 2 ARG CG C 13 26.649 0.1 . 1 . . . A 2 ARG CG . 18046 1 21 . 1 1 2 2 ARG N N 15 117.203 0.1 . 1 . . . A 2 ARG N . 18046 1 22 . 1 1 3 3 LEU H H 1 8.542 0.01 . 1 . . . A 3 LEU H . 18046 1 23 . 1 1 3 3 LEU HA H 1 5.220 0.01 . 1 . . . A 3 LEU HA . 18046 1 24 . 1 1 3 3 LEU HB2 H 1 1.540 0.01 . 2 . . . A 3 LEU HB2 . 18046 1 25 . 1 1 3 3 LEU HB3 H 1 -0.270 0.01 . 2 . . . A 3 LEU HB3 . 18046 1 26 . 1 1 3 3 LEU HG H 1 1.350 0.01 . 1 . . . A 3 LEU HG . 18046 1 27 . 1 1 3 3 LEU HD11 H 1 0.530 0.01 . 1 . . . A 3 LEU HD11 . 18046 1 28 . 1 1 3 3 LEU HD12 H 1 0.530 0.01 . 1 . . . A 3 LEU HD12 . 18046 1 29 . 1 1 3 3 LEU HD13 H 1 0.530 0.01 . 1 . . . A 3 LEU HD13 . 18046 1 30 . 1 1 3 3 LEU HD21 H 1 0.730 0.01 . 1 . . . A 3 LEU HD21 . 18046 1 31 . 1 1 3 3 LEU HD22 H 1 0.730 0.01 . 1 . . . A 3 LEU HD22 . 18046 1 32 . 1 1 3 3 LEU HD23 H 1 0.730 0.01 . 1 . . . A 3 LEU HD23 . 18046 1 33 . 1 1 3 3 LEU C C 13 174.166 0.1 . 1 . . . A 3 LEU C . 18046 1 34 . 1 1 3 3 LEU CA C 13 53.000 0.1 . 1 . . . A 3 LEU CA . 18046 1 35 . 1 1 3 3 LEU CB C 13 45.400 0.1 . 1 . . . A 3 LEU CB . 18046 1 36 . 1 1 3 3 LEU CG C 13 27.000 0.1 . 1 . . . A 3 LEU CG . 18046 1 37 . 1 1 3 3 LEU CD1 C 13 25.800 0.1 . 1 . . . A 3 LEU CD1 . 18046 1 38 . 1 1 3 3 LEU CD2 C 13 24.100 0.1 . 1 . . . A 3 LEU CD2 . 18046 1 39 . 1 1 3 3 LEU N N 15 125.261 0.1 . 1 . . . A 3 LEU N . 18046 1 40 . 1 1 4 4 PHE H H 1 9.591 0.01 . 1 . . . A 4 PHE H . 18046 1 41 . 1 1 4 4 PHE HA H 1 5.100 0.01 . 1 . . . A 4 PHE HA . 18046 1 42 . 1 1 4 4 PHE HB2 H 1 2.760 0.01 . 2 . . . A 4 PHE HB2 . 18046 1 43 . 1 1 4 4 PHE HB3 H 1 2.490 0.01 . 2 . . . A 4 PHE HB3 . 18046 1 44 . 1 1 4 4 PHE HD1 H 1 6.850 0.01 . 1 . . . A 4 PHE HD1 . 18046 1 45 . 1 1 4 4 PHE HD2 H 1 6.850 0.01 . 1 . . . A 4 PHE HD2 . 18046 1 46 . 1 1 4 4 PHE HE1 H 1 7.090 0.01 . 1 . . . A 4 PHE HE1 . 18046 1 47 . 1 1 4 4 PHE HE2 H 1 7.090 0.01 . 1 . . . A 4 PHE HE2 . 18046 1 48 . 1 1 4 4 PHE C C 13 174.820 0.1 . 1 . . . A 4 PHE C . 18046 1 49 . 1 1 4 4 PHE CA C 13 56.290 0.1 . 1 . . . A 4 PHE CA . 18046 1 50 . 1 1 4 4 PHE CB C 13 41.350 0.1 . 1 . . . A 4 PHE CB . 18046 1 51 . 1 1 4 4 PHE CD1 C 13 131.130 0.1 . 1 . . . A 4 PHE CD1 . 18046 1 52 . 1 1 4 4 PHE CD2 C 13 131.130 0.1 . 1 . . . A 4 PHE CD2 . 18046 1 53 . 1 1 4 4 PHE CE1 C 13 131.130 0.1 . 1 . . . A 4 PHE CE1 . 18046 1 54 . 1 1 4 4 PHE CE2 C 13 131.130 0.1 . 1 . . . A 4 PHE CE2 . 18046 1 55 . 1 1 4 4 PHE N N 15 123.490 0.1 . 1 . . . A 4 PHE N . 18046 1 56 . 1 1 5 5 GLU H H 1 9.484 0.01 . 1 . . . A 5 GLU H . 18046 1 57 . 1 1 5 5 GLU HA H 1 4.020 0.01 . 1 . . . A 5 GLU HA . 18046 1 58 . 1 1 5 5 GLU HB2 H 1 2.340 0.01 . 2 . . . A 5 GLU HB2 . 18046 1 59 . 1 1 5 5 GLU HB3 H 1 2.200 0.01 . 2 . . . A 5 GLU HB3 . 18046 1 60 . 1 1 5 5 GLU HG2 H 1 1.710 0.01 . 2 . . . A 5 GLU HG2 . 18046 1 61 . 1 1 5 5 GLU HG3 H 1 1.900 0.01 . 2 . . . A 5 GLU HG3 . 18046 1 62 . 1 1 5 5 GLU C C 13 174.892 0.1 . 1 . . . A 5 GLU C . 18046 1 63 . 1 1 5 5 GLU CA C 13 56.100 0.1 . 1 . . . A 5 GLU CA . 18046 1 64 . 1 1 5 5 GLU CB C 13 32.850 0.1 . 1 . . . A 5 GLU CB . 18046 1 65 . 1 1 5 5 GLU CG C 13 37.100 0.1 . 1 . . . A 5 GLU CG . 18046 1 66 . 1 1 5 5 GLU N N 15 125.718 0.1 . 1 . . . A 5 GLU N . 18046 1 67 . 1 1 6 6 CYS H H 1 8.937 0.01 . 1 . . . A 6 CYS H . 18046 1 68 . 1 1 6 6 CYS HA H 1 5.020 0.01 . 1 . . . A 6 CYS HA . 18046 1 69 . 1 1 6 6 CYS HB2 H 1 3.020 0.01 . 2 . . . A 6 CYS HB2 . 18046 1 70 . 1 1 6 6 CYS HB3 H 1 2.660 0.01 . 2 . . . A 6 CYS HB3 . 18046 1 71 . 1 1 6 6 CYS C C 13 172.378 0.1 . 1 . . . A 6 CYS C . 18046 1 72 . 1 1 6 6 CYS CA C 13 58.000 0.1 . 1 . . . A 6 CYS CA . 18046 1 73 . 1 1 6 6 CYS CB C 13 29.300 0.1 . 1 . . . A 6 CYS CB . 18046 1 74 . 1 1 6 6 CYS N N 15 127.915 0.1 . 1 . . . A 6 CYS N . 18046 1 75 . 1 1 7 7 SER H H 1 7.873 0.01 . 1 . . . A 7 SER H . 18046 1 76 . 1 1 7 7 SER HA H 1 5.420 0.01 . 1 . . . A 7 SER HA . 18046 1 77 . 1 1 7 7 SER HB2 H 1 3.420 0.01 . 2 . . . A 7 SER HB2 . 18046 1 78 . 1 1 7 7 SER HB3 H 1 3.420 0.01 . 2 . . . A 7 SER HB3 . 18046 1 79 . 1 1 7 7 SER C C 13 175.632 0.1 . 1 . . . A 7 SER C . 18046 1 80 . 1 1 7 7 SER CA C 13 55.400 0.1 . 1 . . . A 7 SER CA . 18046 1 81 . 1 1 7 7 SER CB C 13 65.900 0.1 . 1 . . . A 7 SER CB . 18046 1 82 . 1 1 7 7 SER N N 15 113.574 0.1 . 1 . . . A 7 SER N . 18046 1 83 . 1 1 8 8 ASN H H 1 10.299 0.01 . 1 . . . A 8 ASN H . 18046 1 84 . 1 1 8 8 ASN HA H 1 5.640 0.01 . 1 . . . A 8 ASN HA . 18046 1 85 . 1 1 8 8 ASN HB2 H 1 2.580 0.01 . 2 . . . A 8 ASN HB2 . 18046 1 86 . 1 1 8 8 ASN HB3 H 1 3.270 0.01 . 2 . . . A 8 ASN HB3 . 18046 1 87 . 1 1 8 8 ASN HD21 H 1 8.040 0.01 . 2 . . . A 8 ASN HD21 . 18046 1 88 . 1 1 8 8 ASN HD22 H 1 7.100 0.01 . 2 . . . A 8 ASN HD22 . 18046 1 89 . 1 1 8 8 ASN C C 13 178.392 0.1 . 1 . . . A 8 ASN C . 18046 1 90 . 1 1 8 8 ASN CA C 13 51.500 0.1 . 1 . . . A 8 ASN CA . 18046 1 91 . 1 1 8 8 ASN CB C 13 38.100 0.1 . 1 . . . A 8 ASN CB . 18046 1 92 . 1 1 8 8 ASN N N 15 126.153 0.1 . 1 . . . A 8 ASN N . 18046 1 93 . 1 1 8 8 ASN ND2 N 15 111.260 0.1 . 1 . . . A 8 ASN ND2 . 18046 1 94 . 1 1 9 9 LYS H H 1 9.064 0.01 . 1 . . . A 9 LYS H . 18046 1 95 . 1 1 9 9 LYS HA H 1 4.230 0.01 . 1 . . . A 9 LYS HA . 18046 1 96 . 1 1 9 9 LYS HB2 H 1 2.040 0.01 . 2 . . . A 9 LYS HB2 . 18046 1 97 . 1 1 9 9 LYS HB3 H 1 2.040 0.01 . 2 . . . A 9 LYS HB3 . 18046 1 98 . 1 1 9 9 LYS HG2 H 1 2.350 0.01 . 2 . . . A 9 LYS HG2 . 18046 1 99 . 1 1 9 9 LYS HG3 H 1 2.350 0.01 . 2 . . . A 9 LYS HG3 . 18046 1 100 . 1 1 9 9 LYS C C 13 177.891 0.1 . 1 . . . A 9 LYS C . 18046 1 101 . 1 1 9 9 LYS CA C 13 59.800 0.1 . 1 . . . A 9 LYS CA . 18046 1 102 . 1 1 9 9 LYS CB C 13 31.900 0.1 . 1 . . . A 9 LYS CB . 18046 1 103 . 1 1 9 9 LYS CG C 13 23.690 0.1 . 1 . . . A 9 LYS CG . 18046 1 104 . 1 1 9 9 LYS N N 15 123.420 0.1 . 1 . . . A 9 LYS N . 18046 1 105 . 1 1 10 10 THR H H 1 8.525 0.01 . 1 . . . A 10 THR H . 18046 1 106 . 1 1 10 10 THR HA H 1 4.480 0.01 . 1 . . . A 10 THR HA . 18046 1 107 . 1 1 10 10 THR HB H 1 4.530 0.01 . 1 . . . A 10 THR HB . 18046 1 108 . 1 1 10 10 THR HG21 H 1 1.300 0.01 . 1 . . . A 10 THR HG21 . 18046 1 109 . 1 1 10 10 THR HG22 H 1 1.300 0.01 . 1 . . . A 10 THR HG22 . 18046 1 110 . 1 1 10 10 THR HG23 H 1 1.300 0.01 . 1 . . . A 10 THR HG23 . 18046 1 111 . 1 1 10 10 THR C C 13 175.392 0.1 . 1 . . . A 10 THR C . 18046 1 112 . 1 1 10 10 THR CA C 13 63.100 0.1 . 1 . . . A 10 THR CA . 18046 1 113 . 1 1 10 10 THR CB C 13 70.100 0.1 . 1 . . . A 10 THR CB . 18046 1 114 . 1 1 10 10 THR CG2 C 13 21.700 0.1 . 1 . . . A 10 THR CG2 . 18046 1 115 . 1 1 10 10 THR N N 15 110.292 0.1 . 1 . . . A 10 THR N . 18046 1 116 . 1 1 11 11 GLY H H 1 8.266 0.01 . 1 . . . A 11 GLY H . 18046 1 117 . 1 1 11 11 GLY HA2 H 1 4.640 0.01 . 2 . . . A 11 GLY HA2 . 18046 1 118 . 1 1 11 11 GLY HA3 H 1 3.630 0.01 . 2 . . . A 11 GLY HA3 . 18046 1 119 . 1 1 11 11 GLY C C 13 172.867 0.1 . 1 . . . A 11 GLY C . 18046 1 120 . 1 1 11 11 GLY CA C 13 44.700 0.1 . 1 . . . A 11 GLY CA . 18046 1 121 . 1 1 11 11 GLY N N 15 110.668 0.1 . 1 . . . A 11 GLY N . 18046 1 122 . 1 1 12 12 ARG H H 1 7.538 0.01 . 1 . . . A 12 ARG H . 18046 1 123 . 1 1 12 12 ARG HA H 1 4.660 0.01 . 1 . . . A 12 ARG HA . 18046 1 124 . 1 1 12 12 ARG HB2 H 1 1.770 0.01 . 2 . . . A 12 ARG HB2 . 18046 1 125 . 1 1 12 12 ARG HB3 H 1 1.770 0.01 . 2 . . . A 12 ARG HB3 . 18046 1 126 . 1 1 12 12 ARG HG2 H 1 1.590 0.01 . 2 . . . A 12 ARG HG2 . 18046 1 127 . 1 1 12 12 ARG HG3 H 1 1.450 0.01 . 2 . . . A 12 ARG HG3 . 18046 1 128 . 1 1 12 12 ARG HD2 H 1 3.190 0.01 . 2 . . . A 12 ARG HD2 . 18046 1 129 . 1 1 12 12 ARG HD3 H 1 3.190 0.01 . 2 . . . A 12 ARG HD3 . 18046 1 130 . 1 1 12 12 ARG C C 13 173.924 0.1 . 1 . . . A 12 ARG C . 18046 1 131 . 1 1 12 12 ARG CA C 13 53.900 0.1 . 1 . . . A 12 ARG CA . 18046 1 132 . 1 1 12 12 ARG CB C 13 32.800 0.1 . 1 . . . A 12 ARG CB . 18046 1 133 . 1 1 12 12 ARG CG C 13 26.100 0.1 . 1 . . . A 12 ARG CG . 18046 1 134 . 1 1 12 12 ARG CD C 13 43.650 0.1 . 1 . . . A 12 ARG CD . 18046 1 135 . 1 1 12 12 ARG N N 15 118.170 0.1 . 1 . . . A 12 ARG N . 18046 1 136 . 1 1 13 13 PHE H H 1 8.926 0.01 . 1 . . . A 13 PHE H . 18046 1 137 . 1 1 13 13 PHE HA H 1 4.534 0.01 . 1 . . . A 13 PHE HA . 18046 1 138 . 1 1 13 13 PHE HB2 H 1 3.120 0.01 . 2 . . . A 13 PHE HB2 . 18046 1 139 . 1 1 13 13 PHE HB3 H 1 2.910 0.01 . 2 . . . A 13 PHE HB3 . 18046 1 140 . 1 1 13 13 PHE HD1 H 1 6.960 0.01 . 1 . . . A 13 PHE HD1 . 18046 1 141 . 1 1 13 13 PHE HD2 H 1 6.960 0.01 . 1 . . . A 13 PHE HD2 . 18046 1 142 . 1 1 13 13 PHE HE1 H 1 7.180 0.01 . 1 . . . A 13 PHE HE1 . 18046 1 143 . 1 1 13 13 PHE HE2 H 1 7.180 0.01 . 1 . . . A 13 PHE HE2 . 18046 1 144 . 1 1 13 13 PHE C C 13 174.005 0.1 . 1 . . . A 13 PHE C . 18046 1 145 . 1 1 13 13 PHE CA C 13 59.500 0.1 . 1 . . . A 13 PHE CA . 18046 1 146 . 1 1 13 13 PHE CB C 13 39.000 0.1 . 1 . . . A 13 PHE CB . 18046 1 147 . 1 1 13 13 PHE CD1 C 13 131.700 0.1 . 1 . . . A 13 PHE CD1 . 18046 1 148 . 1 1 13 13 PHE CD2 C 13 131.700 0.1 . 1 . . . A 13 PHE CD2 . 18046 1 149 . 1 1 13 13 PHE CE1 C 13 131.700 0.1 . 1 . . . A 13 PHE CE1 . 18046 1 150 . 1 1 13 13 PHE CE2 C 13 131.700 0.1 . 1 . . . A 13 PHE CE2 . 18046 1 151 . 1 1 13 13 PHE N N 15 121.956 0.1 . 1 . . . A 13 PHE N . 18046 1 152 . 1 1 14 14 LEU H H 1 8.114 0.01 . 1 . . . A 14 LEU H . 18046 1 153 . 1 1 14 14 LEU HA H 1 4.310 0.01 . 1 . . . A 14 LEU HA . 18046 1 154 . 1 1 14 14 LEU HB2 H 1 1.270 0.01 . 2 . . . A 14 LEU HB2 . 18046 1 155 . 1 1 14 14 LEU HB3 H 1 1.540 0.01 . 2 . . . A 14 LEU HB3 . 18046 1 156 . 1 1 14 14 LEU HG H 1 1.430 0.01 . 1 . . . A 14 LEU HG . 18046 1 157 . 1 1 14 14 LEU HD11 H 1 0.880 0.01 . 1 . . . A 14 LEU HD11 . 18046 1 158 . 1 1 14 14 LEU HD12 H 1 0.880 0.01 . 1 . . . A 14 LEU HD12 . 18046 1 159 . 1 1 14 14 LEU HD13 H 1 0.880 0.01 . 1 . . . A 14 LEU HD13 . 18046 1 160 . 1 1 14 14 LEU C C 13 173.801 0.1 . 1 . . . A 14 LEU C . 18046 1 161 . 1 1 14 14 LEU CA C 13 54.200 0.1 . 1 . . . A 14 LEU CA . 18046 1 162 . 1 1 14 14 LEU CB C 13 46.600 0.1 . 1 . . . A 14 LEU CB . 18046 1 163 . 1 1 14 14 LEU CG C 13 26.400 0.1 . 1 . . . A 14 LEU CG . 18046 1 164 . 1 1 14 14 LEU CD1 C 13 25.400 0.1 . 1 . . . A 14 LEU CD1 . 18046 1 165 . 1 1 14 14 LEU CD2 C 13 23.800 0.1 . 1 . . . A 14 LEU CD2 . 18046 1 166 . 1 1 14 14 LEU N N 15 129.824 0.1 . 1 . . . A 14 LEU N . 18046 1 167 . 1 1 15 15 ALA H H 1 8.234 0.01 . 1 . . . A 15 ALA H . 18046 1 168 . 1 1 15 15 ALA HA H 1 5.530 0.01 . 1 . . . A 15 ALA HA . 18046 1 169 . 1 1 15 15 ALA HB1 H 1 1.240 0.01 . 1 . . . A 15 ALA HB1 . 18046 1 170 . 1 1 15 15 ALA HB2 H 1 1.240 0.01 . 1 . . . A 15 ALA HB2 . 18046 1 171 . 1 1 15 15 ALA HB3 H 1 1.240 0.01 . 1 . . . A 15 ALA HB3 . 18046 1 172 . 1 1 15 15 ALA C C 13 177.178 0.1 . 1 . . . A 15 ALA C . 18046 1 173 . 1 1 15 15 ALA CA C 13 49.800 0.1 . 1 . . . A 15 ALA CA . 18046 1 174 . 1 1 15 15 ALA CB C 13 20.800 0.1 . 1 . . . A 15 ALA CB . 18046 1 175 . 1 1 15 15 ALA N N 15 125.201 0.1 . 1 . . . A 15 ALA N . 18046 1 176 . 1 1 16 16 THR H H 1 9.149 0.01 . 1 . . . A 16 THR H . 18046 1 177 . 1 1 16 16 THR HA H 1 4.654 0.01 . 1 . . . A 16 THR HA . 18046 1 178 . 1 1 16 16 THR HB H 1 4.040 0.01 . 1 . . . A 16 THR HB . 18046 1 179 . 1 1 16 16 THR HG21 H 1 1.300 0.01 . 1 . . . A 16 THR HG21 . 18046 1 180 . 1 1 16 16 THR HG22 H 1 1.300 0.01 . 1 . . . A 16 THR HG22 . 18046 1 181 . 1 1 16 16 THR HG23 H 1 1.280 0.01 . 1 . . . A 16 THR HG23 . 18046 1 182 . 1 1 16 16 THR C C 13 173.434 0.1 . 1 . . . A 16 THR C . 18046 1 183 . 1 1 16 16 THR CA C 13 61.261 0.1 . 1 . . . A 16 THR CA . 18046 1 184 . 1 1 16 16 THR CB C 13 71.500 0.1 . 1 . . . A 16 THR CB . 18046 1 185 . 1 1 16 16 THR CG2 C 13 21.200 0.1 . 1 . . . A 16 THR CG2 . 18046 1 186 . 1 1 16 16 THR N N 15 119.393 0.1 . 1 . . . A 16 THR N . 18046 1 187 . 1 1 17 17 GLU H H 1 9.269 0.01 . 1 . . . A 17 GLU H . 18046 1 188 . 1 1 17 17 GLU HA H 1 4.390 0.01 . 1 . . . A 17 GLU HA . 18046 1 189 . 1 1 17 17 GLU HB2 H 1 1.840 0.01 . 2 . . . A 17 GLU HB2 . 18046 1 190 . 1 1 17 17 GLU HB3 H 1 1.840 0.01 . 2 . . . A 17 GLU HB3 . 18046 1 191 . 1 1 17 17 GLU HG2 H 1 1.720 0.01 . 2 . . . A 17 GLU HG2 . 18046 1 192 . 1 1 17 17 GLU HG3 H 1 1.720 0.01 . 2 . . . A 17 GLU HG3 . 18046 1 193 . 1 1 17 17 GLU C C 13 175.799 0.1 . 1 . . . A 17 GLU C . 18046 1 194 . 1 1 17 17 GLU CA C 13 56.800 0.1 . 1 . . . A 17 GLU CA . 18046 1 195 . 1 1 17 17 GLU CB C 13 29.400 0.1 . 1 . . . A 17 GLU CB . 18046 1 196 . 1 1 17 17 GLU CG C 13 36.100 0.1 . 1 . . . A 17 GLU CG . 18046 1 197 . 1 1 17 17 GLU N N 15 128.928 0.1 . 1 . . . A 17 GLU N . 18046 1 198 . 1 1 18 18 ILE H H 1 8.814 0.01 . 1 . . . A 18 ILE H . 18046 1 199 . 1 1 18 18 ILE HA H 1 4.390 0.01 . 1 . . . A 18 ILE HA . 18046 1 200 . 1 1 18 18 ILE HB H 1 1.890 0.01 . 1 . . . A 18 ILE HB . 18046 1 201 . 1 1 18 18 ILE HG12 H 1 1.430 0.01 . 2 . . . A 18 ILE HG12 . 18046 1 202 . 1 1 18 18 ILE HG13 H 1 1.430 0.01 . 2 . . . A 18 ILE HG13 . 18046 1 203 . 1 1 18 18 ILE HG21 H 1 0.960 0.01 . 1 . . . A 18 ILE HG21 . 18046 1 204 . 1 1 18 18 ILE HG22 H 1 0.960 0.01 . 1 . . . A 18 ILE HG22 . 18046 1 205 . 1 1 18 18 ILE HG23 H 1 0.960 0.01 . 1 . . . A 18 ILE HG23 . 18046 1 206 . 1 1 18 18 ILE HD11 H 1 0.960 0.01 . 1 . . . A 18 ILE HD11 . 18046 1 207 . 1 1 18 18 ILE HD12 H 1 0.960 0.01 . 1 . . . A 18 ILE HD12 . 18046 1 208 . 1 1 18 18 ILE HD13 H 1 0.960 0.01 . 1 . . . A 18 ILE HD13 . 18046 1 209 . 1 1 18 18 ILE C C 13 176.202 0.1 . 1 . . . A 18 ILE C . 18046 1 210 . 1 1 18 18 ILE CA C 13 59.700 0.1 . 1 . . . A 18 ILE CA . 18046 1 211 . 1 1 18 18 ILE CB C 13 38.100 0.1 . 1 . . . A 18 ILE CB . 18046 1 212 . 1 1 18 18 ILE CG1 C 13 26.700 0.1 . 1 . . . A 18 ILE CG1 . 18046 1 213 . 1 1 18 18 ILE CG2 C 13 17.700 0.1 . 1 . . . A 18 ILE CG2 . 18046 1 214 . 1 1 18 18 ILE CD1 C 13 17.700 0.1 . 1 . . . A 18 ILE CD1 . 18046 1 215 . 1 1 18 18 ILE N N 15 129.185 0.1 . 1 . . . A 18 ILE N . 18046 1 216 . 1 1 19 19 VAL H H 1 8.600 0.01 . 1 . . . A 19 VAL H . 18046 1 217 . 1 1 19 19 VAL HA H 1 4.280 0.01 . 1 . . . A 19 VAL HA . 18046 1 218 . 1 1 19 19 VAL HB H 1 2.090 0.01 . 1 . . . A 19 VAL HB . 18046 1 219 . 1 1 19 19 VAL HG11 H 1 0.970 0.01 . 1 . . . A 19 VAL HG11 . 18046 1 220 . 1 1 19 19 VAL HG12 H 1 0.970 0.01 . 1 . . . A 19 VAL HG12 . 18046 1 221 . 1 1 19 19 VAL HG13 H 1 0.970 0.01 . 1 . . . A 19 VAL HG13 . 18046 1 222 . 1 1 19 19 VAL HG21 H 1 1.000 0.01 . 1 . . . A 19 VAL HG21 . 18046 1 223 . 1 1 19 19 VAL HG22 H 1 1.000 0.01 . 1 . . . A 19 VAL HG22 . 18046 1 224 . 1 1 19 19 VAL HG23 H 1 1.000 0.01 . 1 . . . A 19 VAL HG23 . 18046 1 225 . 1 1 19 19 VAL C C 13 175.632 0.1 . 1 . . . A 19 VAL C . 18046 1 226 . 1 1 19 19 VAL CA C 13 62.600 0.1 . 1 . . . A 19 VAL CA . 18046 1 227 . 1 1 19 19 VAL CB C 13 32.500 0.1 . 1 . . . A 19 VAL CB . 18046 1 228 . 1 1 19 19 VAL CG1 C 13 21.000 0.1 . 1 . . . A 19 VAL CG1 . 18046 1 229 . 1 1 19 19 VAL CG2 C 13 21.000 0.1 . 1 . . . A 19 VAL CG2 . 18046 1 230 . 1 1 19 19 VAL N N 15 127.068 0.1 . 1 . . . A 19 VAL N . 18046 1 231 . 1 1 20 20 ASP H H 1 9.037 0.01 . 1 . . . A 20 ASP H . 18046 1 232 . 1 1 20 20 ASP HA H 1 4.290 0.01 . 1 . . . A 20 ASP HA . 18046 1 233 . 1 1 20 20 ASP HB2 H 1 2.770 0.01 . 2 . . . A 20 ASP HB2 . 18046 1 234 . 1 1 20 20 ASP HB3 H 1 2.700 0.01 . 2 . . . A 20 ASP HB3 . 18046 1 235 . 1 1 20 20 ASP C C 13 175.742 0.1 . 1 . . . A 20 ASP C . 18046 1 236 . 1 1 20 20 ASP CA C 13 55.100 0.1 . 1 . . . A 20 ASP CA . 18046 1 237 . 1 1 20 20 ASP CB C 13 39.000 0.1 . 1 . . . A 20 ASP CB . 18046 1 238 . 1 1 20 20 ASP N N 15 122.793 0.1 . 1 . . . A 20 ASP N . 18046 1 239 . 1 1 21 21 PHE H H 1 6.542 0.01 . 1 . . . A 21 PHE H . 18046 1 240 . 1 1 21 21 PHE HA H 1 4.810 0.01 . 1 . . . A 21 PHE HA . 18046 1 241 . 1 1 21 21 PHE HB2 H 1 2.810 0.01 . 2 . . . A 21 PHE HB2 . 18046 1 242 . 1 1 21 21 PHE HB3 H 1 3.070 0.01 . 2 . . . A 21 PHE HB3 . 18046 1 243 . 1 1 21 21 PHE HD1 H 1 6.940 0.01 . 1 . . . A 21 PHE HD1 . 18046 1 244 . 1 1 21 21 PHE HD2 H 1 6.940 0.01 . 1 . . . A 21 PHE HD2 . 18046 1 245 . 1 1 21 21 PHE HE1 H 1 6.500 0.01 . 1 . . . A 21 PHE HE1 . 18046 1 246 . 1 1 21 21 PHE HE2 H 1 6.500 0.01 . 1 . . . A 21 PHE HE2 . 18046 1 247 . 1 1 21 21 PHE C C 13 175.062 0.1 . 1 . . . A 21 PHE C . 18046 1 248 . 1 1 21 21 PHE CA C 13 56.200 0.1 . 1 . . . A 21 PHE CA . 18046 1 249 . 1 1 21 21 PHE CB C 13 41.900 0.1 . 1 . . . A 21 PHE CB . 18046 1 250 . 1 1 21 21 PHE CD1 C 13 133.300 0.1 . 1 . . . A 21 PHE CD1 . 18046 1 251 . 1 1 21 21 PHE CD2 C 13 133.300 0.1 . 1 . . . A 21 PHE CD2 . 18046 1 252 . 1 1 21 21 PHE CE1 C 13 130.800 0.1 . 1 . . . A 21 PHE CE1 . 18046 1 253 . 1 1 21 21 PHE CE2 C 13 130.800 0.1 . 1 . . . A 21 PHE CE2 . 18046 1 254 . 1 1 21 21 PHE N N 15 113.443 0.1 . 1 . . . A 21 PHE N . 18046 1 255 . 1 1 22 22 THR H H 1 9.640 0.01 . 1 . . . A 22 THR H . 18046 1 256 . 1 1 22 22 THR HA H 1 4.900 0.01 . 1 . . . A 22 THR HA . 18046 1 257 . 1 1 22 22 THR HB H 1 4.680 0.01 . 1 . . . A 22 THR HB . 18046 1 258 . 1 1 22 22 THR HG21 H 1 1.310 0.01 . 1 . . . A 22 THR HG21 . 18046 1 259 . 1 1 22 22 THR HG22 H 1 1.310 0.01 . 1 . . . A 22 THR HG22 . 18046 1 260 . 1 1 22 22 THR HG23 H 1 1.310 0.01 . 1 . . . A 22 THR HG23 . 18046 1 261 . 1 1 22 22 THR C C 13 175.307 0.1 . 1 . . . A 22 THR C . 18046 1 262 . 1 1 22 22 THR CA C 13 60.400 0.1 . 1 . . . A 22 THR CA . 18046 1 263 . 1 1 22 22 THR CB C 13 73.300 0.1 . 1 . . . A 22 THR CB . 18046 1 264 . 1 1 22 22 THR CG2 C 13 22.100 0.1 . 1 . . . A 22 THR CG2 . 18046 1 265 . 1 1 22 22 THR N N 15 112.200 0.1 . 1 . . . A 22 THR N . 18046 1 266 . 1 1 23 23 GLN H H 1 9.766 0.01 . 1 . . . A 23 GLN H . 18046 1 267 . 1 1 23 23 GLN HA H 1 3.680 0.01 . 1 . . . A 23 GLN HA . 18046 1 268 . 1 1 23 23 GLN HB2 H 1 1.690 0.01 . 2 . . . A 23 GLN HB2 . 18046 1 269 . 1 1 23 23 GLN HB3 H 1 1.690 0.01 . 2 . . . A 23 GLN HB3 . 18046 1 270 . 1 1 23 23 GLN HG2 H 1 1.900 0.01 . 2 . . . A 23 GLN HG2 . 18046 1 271 . 1 1 23 23 GLN HG3 H 1 1.240 0.01 . 2 . . . A 23 GLN HG3 . 18046 1 272 . 1 1 23 23 GLN C C 13 176.527 0.1 . 1 . . . A 23 GLN C . 18046 1 273 . 1 1 23 23 GLN CA C 13 59.000 0.1 . 1 . . . A 23 GLN CA . 18046 1 274 . 1 1 23 23 GLN CB C 13 27.600 0.1 . 1 . . . A 23 GLN CB . 18046 1 275 . 1 1 23 23 GLN CG C 13 32.400 0.1 . 1 . . . A 23 GLN CG . 18046 1 276 . 1 1 23 23 GLN N N 15 122.406 0.1 . 1 . . . A 23 GLN N . 18046 1 277 . 1 1 24 24 ASP H H 1 7.760 0.01 . 1 . . . A 24 ASP H . 18046 1 278 . 1 1 24 24 ASP HA H 1 4.100 0.01 . 1 . . . A 24 ASP HA . 18046 1 279 . 1 1 24 24 ASP HB2 H 1 2.370 0.01 . 2 . . . A 24 ASP HB2 . 18046 1 280 . 1 1 24 24 ASP HB3 H 1 2.560 0.01 . 2 . . . A 24 ASP HB3 . 18046 1 281 . 1 1 24 24 ASP C C 13 176.528 0.1 . 1 . . . A 24 ASP C . 18046 1 282 . 1 1 24 24 ASP CA C 13 55.900 0.1 . 1 . . . A 24 ASP CA . 18046 1 283 . 1 1 24 24 ASP CB C 13 40.760 0.1 . 1 . . . A 24 ASP CB . 18046 1 284 . 1 1 24 24 ASP N N 15 114.153 0.1 . 1 . . . A 24 ASP N . 18046 1 285 . 1 1 25 25 ASP H H 1 7.655 0.01 . 1 . . . A 25 ASP H . 18046 1 286 . 1 1 25 25 ASP HA H 1 4.540 0.01 . 1 . . . A 25 ASP HA . 18046 1 287 . 1 1 25 25 ASP HB2 H 1 2.850 0.01 . 2 . . . A 25 ASP HB2 . 18046 1 288 . 1 1 25 25 ASP HB3 H 1 2.850 0.01 . 2 . . . A 25 ASP HB3 . 18046 1 289 . 1 1 25 25 ASP C C 13 175.059 0.1 . 1 . . . A 25 ASP C . 18046 1 290 . 1 1 25 25 ASP CA C 13 56.200 0.1 . 1 . . . A 25 ASP CA . 18046 1 291 . 1 1 25 25 ASP CB C 13 42.500 0.1 . 1 . . . A 25 ASP CB . 18046 1 292 . 1 1 25 25 ASP N N 15 116.379 0.1 . 1 . . . A 25 ASP N . 18046 1 293 . 1 1 26 26 LEU H H 1 7.309 0.01 . 1 . . . A 26 LEU H . 18046 1 294 . 1 1 26 26 LEU HA H 1 3.280 0.01 . 1 . . . A 26 LEU HA . 18046 1 295 . 1 1 26 26 LEU HB2 H 1 1.830 0.01 . 2 . . . A 26 LEU HB2 . 18046 1 296 . 1 1 26 26 LEU HB3 H 1 0.114 0.01 . 2 . . . A 26 LEU HB3 . 18046 1 297 . 1 1 26 26 LEU HD21 H 1 -0.384 0.01 . 1 . . . A 26 LEU HD21 . 18046 1 298 . 1 1 26 26 LEU HD22 H 1 -0.384 0.01 . 1 . . . A 26 LEU HD22 . 18046 1 299 . 1 1 26 26 LEU HD23 H 1 -0.384 0.01 . 1 . . . A 26 LEU HD23 . 18046 1 300 . 1 1 26 26 LEU C C 13 174.177 0.1 . 1 . . . A 26 LEU C . 18046 1 301 . 1 1 26 26 LEU CA C 13 53.900 0.1 . 1 . . . A 26 LEU CA . 18046 1 302 . 1 1 26 26 LEU CB C 13 39.300 0.1 . 1 . . . A 26 LEU CB . 18046 1 303 . 1 1 26 26 LEU CG C 13 25.900 0.1 . 1 . . . A 26 LEU CG . 18046 1 304 . 1 1 26 26 LEU CD1 C 13 25.900 0.1 . 1 . . . A 26 LEU CD1 . 18046 1 305 . 1 1 26 26 LEU CD2 C 13 25.900 0.1 . 1 . . . A 26 LEU CD2 . 18046 1 306 . 1 1 26 26 LEU N N 15 118.095 0.1 . 1 . . . A 26 LEU N . 18046 1 307 . 1 1 27 27 ASP H H 1 8.612 0.01 . 1 . . . A 27 ASP H . 18046 1 308 . 1 1 27 27 ASP HA H 1 4.800 0.01 . 1 . . . A 27 ASP HA . 18046 1 309 . 1 1 27 27 ASP HB2 H 1 3.550 0.01 . 2 . . . A 27 ASP HB2 . 18046 1 310 . 1 1 27 27 ASP HB3 H 1 2.730 0.01 . 2 . . . A 27 ASP HB3 . 18046 1 311 . 1 1 27 27 ASP C C 13 177.178 0.1 . 1 . . . A 27 ASP C . 18046 1 312 . 1 1 27 27 ASP CA C 13 54.500 0.1 . 1 . . . A 27 ASP CA . 18046 1 313 . 1 1 27 27 ASP CB C 13 43.500 0.1 . 1 . . . A 27 ASP CB . 18046 1 314 . 1 1 27 27 ASP N N 15 127.757 0.1 . 1 . . . A 27 ASP N . 18046 1 315 . 1 1 28 28 GLU H H 1 8.632 0.01 . 1 . . . A 28 GLU H . 18046 1 316 . 1 1 28 28 GLU HA H 1 4.390 0.01 . 1 . . . A 28 GLU HA . 18046 1 317 . 1 1 28 28 GLU HB2 H 1 1.810 0.01 . 2 . . . A 28 GLU HB2 . 18046 1 318 . 1 1 28 28 GLU HB3 H 1 2.730 0.01 . 2 . . . A 28 GLU HB3 . 18046 1 319 . 1 1 28 28 GLU HG2 H 1 2.170 0.01 . 2 . . . A 28 GLU HG2 . 18046 1 320 . 1 1 28 28 GLU HG3 H 1 2.350 0.01 . 2 . . . A 28 GLU HG3 . 18046 1 321 . 1 1 28 28 GLU C C 13 175.019 0.1 . 1 . . . A 28 GLU C . 18046 1 322 . 1 1 28 28 GLU CA C 13 57.700 0.1 . 1 . . . A 28 GLU CA . 18046 1 323 . 1 1 28 28 GLU CB C 13 29.600 0.1 . 1 . . . A 28 GLU CB . 18046 1 324 . 1 1 28 28 GLU CG C 13 34.600 0.1 . 1 . . . A 28 GLU CG . 18046 1 325 . 1 1 28 28 GLU N N 15 124.674 0.1 . 1 . . . A 28 GLU N . 18046 1 326 . 1 1 29 29 ASN H H 1 9.360 0.01 . 1 . . . A 29 ASN H . 18046 1 327 . 1 1 29 29 ASN HA H 1 4.630 0.01 . 1 . . . A 29 ASN HA . 18046 1 328 . 1 1 29 29 ASN HB2 H 1 3.070 0.01 . 2 . . . A 29 ASN HB2 . 18046 1 329 . 1 1 29 29 ASN HB3 H 1 2.790 0.01 . 2 . . . A 29 ASN HB3 . 18046 1 330 . 1 1 29 29 ASN HD21 H 1 7.950 0.01 . 2 . . . A 29 ASN HD21 . 18046 1 331 . 1 1 29 29 ASN HD22 H 1 7.190 0.01 . 2 . . . A 29 ASN HD22 . 18046 1 332 . 1 1 29 29 ASN C C 13 175.382 0.1 . 1 . . . A 29 ASN C . 18046 1 333 . 1 1 29 29 ASN CA C 13 52.800 0.1 . 1 . . . A 29 ASN CA . 18046 1 334 . 1 1 29 29 ASN CB C 13 40.000 0.1 . 1 . . . A 29 ASN CB . 18046 1 335 . 1 1 29 29 ASN N N 15 115.882 0.1 . 1 . . . A 29 ASN N . 18046 1 336 . 1 1 29 29 ASN ND2 N 15 116.310 0.1 . 1 . . . A 29 ASN ND2 . 18046 1 337 . 1 1 30 30 ASP H H 1 8.710 0.01 . 1 . . . A 30 ASP H . 18046 1 338 . 1 1 30 30 ASP HA H 1 5.550 0.01 . 1 . . . A 30 ASP HA . 18046 1 339 . 1 1 30 30 ASP HB2 H 1 2.930 0.01 . 2 . . . A 30 ASP HB2 . 18046 1 340 . 1 1 30 30 ASP HB3 H 1 2.930 0.01 . 2 . . . A 30 ASP HB3 . 18046 1 341 . 1 1 30 30 ASP C C 13 172.009 0.1 . 1 . . . A 30 ASP C . 18046 1 342 . 1 1 30 30 ASP CA C 13 54.200 0.1 . 1 . . . A 30 ASP CA . 18046 1 343 . 1 1 30 30 ASP CB C 13 44.800 0.1 . 1 . . . A 30 ASP CB . 18046 1 344 . 1 1 30 30 ASP N N 15 127.013 0.1 . 1 . . . A 30 ASP N . 18046 1 345 . 1 1 31 31 VAL H H 1 7.364 0.01 . 1 . . . A 31 VAL H . 18046 1 346 . 1 1 31 31 VAL HA H 1 5.400 0.01 . 1 . . . A 31 VAL HA . 18046 1 347 . 1 1 31 31 VAL HB H 1 2.137 0.01 . 1 . . . A 31 VAL HB . 18046 1 348 . 1 1 31 31 VAL HG11 H 1 0.780 0.01 . 1 . . . A 31 VAL HG11 . 18046 1 349 . 1 1 31 31 VAL HG12 H 1 0.780 0.01 . 1 . . . A 31 VAL HG12 . 18046 1 350 . 1 1 31 31 VAL HG13 H 1 0.780 0.01 . 1 . . . A 31 VAL HG13 . 18046 1 351 . 1 1 31 31 VAL HG21 H 1 0.980 0.01 . 1 . . . A 31 VAL HG21 . 18046 1 352 . 1 1 31 31 VAL HG22 H 1 0.980 0.01 . 1 . . . A 31 VAL HG22 . 18046 1 353 . 1 1 31 31 VAL HG23 H 1 0.980 0.01 . 1 . . . A 31 VAL HG23 . 18046 1 354 . 1 1 31 31 VAL C C 13 173.273 0.1 . 1 . . . A 31 VAL C . 18046 1 355 . 1 1 31 31 VAL CA C 13 60.000 0.1 . 1 . . . A 31 VAL CA . 18046 1 356 . 1 1 31 31 VAL CB C 13 34.800 0.1 . 1 . . . A 31 VAL CB . 18046 1 357 . 1 1 31 31 VAL CG1 C 13 23.000 0.1 . 1 . . . A 31 VAL CG1 . 18046 1 358 . 1 1 31 31 VAL CG2 C 13 23.000 0.1 . 1 . . . A 31 VAL CG2 . 18046 1 359 . 1 1 31 31 VAL N N 15 112.784 0.1 . 1 . . . A 31 VAL N . 18046 1 360 . 1 1 32 32 TYR H H 1 9.698 0.01 . 1 . . . A 32 TYR H . 18046 1 361 . 1 1 32 32 TYR HA H 1 5.670 0.01 . 1 . . . A 32 TYR HA . 18046 1 362 . 1 1 32 32 TYR HB2 H 1 2.920 0.01 . 2 . . . A 32 TYR HB2 . 18046 1 363 . 1 1 32 32 TYR HB3 H 1 2.920 0.01 . 2 . . . A 32 TYR HB3 . 18046 1 364 . 1 1 32 32 TYR C C 13 174.735 0.1 . 1 . . . A 32 TYR C . 18046 1 365 . 1 1 32 32 TYR CA C 13 56.800 0.1 . 1 . . . A 32 TYR CA . 18046 1 366 . 1 1 32 32 TYR CB C 13 43.100 0.1 . 1 . . . A 32 TYR CB . 18046 1 367 . 1 1 32 32 TYR N N 15 120.917 0.1 . 1 . . . A 32 TYR N . 18046 1 368 . 1 1 33 33 LEU H H 1 9.111 0.01 . 1 . . . A 33 LEU H . 18046 1 369 . 1 1 33 33 LEU HA H 1 5.710 0.01 . 1 . . . A 33 LEU HA . 18046 1 370 . 1 1 33 33 LEU HB2 H 1 1.900 0.01 . 2 . . . A 33 LEU HB2 . 18046 1 371 . 1 1 33 33 LEU HB3 H 1 1.190 0.01 . 2 . . . A 33 LEU HB3 . 18046 1 372 . 1 1 33 33 LEU C C 13 175.551 0.1 . 1 . . . A 33 LEU C . 18046 1 373 . 1 1 33 33 LEU CA C 13 52.480 0.1 . 1 . . . A 33 LEU CA . 18046 1 374 . 1 1 33 33 LEU CB C 13 44.285 0.1 . 1 . . . A 33 LEU CB . 18046 1 375 . 1 1 33 33 LEU N N 15 119.790 0.1 . 1 . . . A 33 LEU N . 18046 1 376 . 1 1 34 34 LEU H H 1 9.847 0.01 . 1 . . . A 34 LEU H . 18046 1 377 . 1 1 34 34 LEU HA H 1 5.410 0.01 . 1 . . . A 34 LEU HA . 18046 1 378 . 1 1 34 34 LEU HB2 H 1 1.170 0.01 . 2 . . . A 34 LEU HB2 . 18046 1 379 . 1 1 34 34 LEU HB3 H 1 2.410 0.01 . 2 . . . A 34 LEU HB3 . 18046 1 380 . 1 1 34 34 LEU HD11 H 1 0.440 0.01 . 1 . . . A 34 LEU HD11 . 18046 1 381 . 1 1 34 34 LEU HD12 H 1 0.440 0.01 . 1 . . . A 34 LEU HD12 . 18046 1 382 . 1 1 34 34 LEU HD13 H 1 0.440 0.01 . 1 . . . A 34 LEU HD13 . 18046 1 383 . 1 1 34 34 LEU HD21 H 1 0.440 0.01 . 1 . . . A 34 LEU HD21 . 18046 1 384 . 1 1 34 34 LEU HD22 H 1 0.440 0.01 . 1 . . . A 34 LEU HD22 . 18046 1 385 . 1 1 34 34 LEU HD23 H 1 0.440 0.01 . 1 . . . A 34 LEU HD23 . 18046 1 386 . 1 1 34 34 LEU C C 13 174.819 0.1 . 1 . . . A 34 LEU C . 18046 1 387 . 1 1 34 34 LEU CA C 13 53.320 0.1 . 1 . . . A 34 LEU CA . 18046 1 388 . 1 1 34 34 LEU CB C 13 44.580 0.1 . 1 . . . A 34 LEU CB . 18046 1 389 . 1 1 34 34 LEU CG C 13 27.000 0.1 . 1 . . . A 34 LEU CG . 18046 1 390 . 1 1 34 34 LEU CD1 C 13 27.000 0.1 . 1 . . . A 34 LEU CD1 . 18046 1 391 . 1 1 34 34 LEU CD2 C 13 27.000 0.1 . 1 . . . A 34 LEU CD2 . 18046 1 392 . 1 1 34 34 LEU N N 15 125.829 0.1 . 1 . . . A 34 LEU N . 18046 1 393 . 1 1 35 35 ASP H H 1 9.740 0.01 . 1 . . . A 35 ASP H . 18046 1 394 . 1 1 35 35 ASP HA H 1 5.140 0.01 . 1 . . . A 35 ASP HA . 18046 1 395 . 1 1 35 35 ASP HB2 H 1 2.560 0.01 . 2 . . . A 35 ASP HB2 . 18046 1 396 . 1 1 35 35 ASP HB3 H 1 3.190 0.01 . 2 . . . A 35 ASP HB3 . 18046 1 397 . 1 1 35 35 ASP C C 13 176.690 0.1 . 1 . . . A 35 ASP C . 18046 1 398 . 1 1 35 35 ASP CA C 13 53.600 0.1 . 1 . . . A 35 ASP CA . 18046 1 399 . 1 1 35 35 ASP CB C 13 42.200 0.1 . 1 . . . A 35 ASP CB . 18046 1 400 . 1 1 35 35 ASP N N 15 126.739 0.1 . 1 . . . A 35 ASP N . 18046 1 401 . 1 1 36 36 THR H H 1 8.596 0.01 . 1 . . . A 36 THR H . 18046 1 402 . 1 1 36 36 THR HA H 1 4.290 0.01 . 1 . . . A 36 THR HA . 18046 1 403 . 1 1 36 36 THR HB H 1 4.170 0.01 . 1 . . . A 36 THR HB . 18046 1 404 . 1 1 36 36 THR HG21 H 1 0.480 0.01 . 1 . . . A 36 THR HG21 . 18046 1 405 . 1 1 36 36 THR HG22 H 1 0.480 0.01 . 1 . . . A 36 THR HG22 . 18046 1 406 . 1 1 36 36 THR HG23 H 1 0.480 0.01 . 1 . . . A 36 THR HG23 . 18046 1 407 . 1 1 36 36 THR C C 13 175.471 0.1 . 1 . . . A 36 THR C . 18046 1 408 . 1 1 36 36 THR CA C 13 60.800 0.1 . 1 . . . A 36 THR CA . 18046 1 409 . 1 1 36 36 THR CB C 13 68.500 0.1 . 1 . . . A 36 THR CB . 18046 1 410 . 1 1 36 36 THR CG2 C 13 21.200 0.1 . 1 . . . A 36 THR CG2 . 18046 1 411 . 1 1 36 36 THR N N 15 118.603 0.1 . 1 . . . A 36 THR N . 18046 1 412 . 1 1 37 37 TRP H H 1 9.090 0.01 . 1 . . . A 37 TRP H . 18046 1 413 . 1 1 37 37 TRP HA H 1 4.050 0.01 . 1 . . . A 37 TRP HA . 18046 1 414 . 1 1 37 37 TRP HB2 H 1 3.380 0.01 . 2 . . . A 37 TRP HB2 . 18046 1 415 . 1 1 37 37 TRP HB3 H 1 3.380 0.01 . 2 . . . A 37 TRP HB3 . 18046 1 416 . 1 1 37 37 TRP HD1 H 1 7.290 0.01 . 1 . . . A 37 TRP HD1 . 18046 1 417 . 1 1 37 37 TRP HE1 H 1 10.101 0.01 . 1 . . . A 37 TRP HE1 . 18046 1 418 . 1 1 37 37 TRP HZ2 H 1 7.510 0.01 . 1 . . . A 37 TRP HZ2 . 18046 1 419 . 1 1 37 37 TRP HH2 H 1 7.125 0.01 . 1 . . . A 37 TRP HH2 . 18046 1 420 . 1 1 37 37 TRP C C 13 177.341 0.1 . 1 . . . A 37 TRP C . 18046 1 421 . 1 1 37 37 TRP CA C 13 61.800 0.1 . 1 . . . A 37 TRP CA . 18046 1 422 . 1 1 37 37 TRP CB C 13 29.000 0.1 . 1 . . . A 37 TRP CB . 18046 1 423 . 1 1 37 37 TRP CD1 C 13 127.400 0.1 . 1 . . . A 37 TRP CD1 . 18046 1 424 . 1 1 37 37 TRP CZ2 C 13 114.660 0.1 . 1 . . . A 37 TRP CZ2 . 18046 1 425 . 1 1 37 37 TRP CH2 C 13 124.600 0.1 . 1 . . . A 37 TRP CH2 . 18046 1 426 . 1 1 37 37 TRP N N 15 122.021 0.1 . 1 . . . A 37 TRP N . 18046 1 427 . 1 1 37 37 TRP NE1 N 15 128.820 0.1 . 1 . . . A 37 TRP NE1 . 18046 1 428 . 1 1 38 38 ASP H H 1 8.676 0.01 . 1 . . . A 38 ASP H . 18046 1 429 . 1 1 38 38 ASP HA H 1 4.390 0.01 . 1 . . . A 38 ASP HA . 18046 1 430 . 1 1 38 38 ASP HB2 H 1 2.850 0.01 . 2 . . . A 38 ASP HB2 . 18046 1 431 . 1 1 38 38 ASP HB3 H 1 2.660 0.01 . 2 . . . A 38 ASP HB3 . 18046 1 432 . 1 1 38 38 ASP CA C 13 56.000 0.1 . 1 . . . A 38 ASP CA . 18046 1 433 . 1 1 38 38 ASP CB C 13 41.300 0.1 . 1 . . . A 38 ASP CB . 18046 1 434 . 1 1 38 38 ASP N N 15 117.786 0.1 . 1 . . . A 38 ASP N . 18046 1 435 . 1 1 39 39 GLN H H 1 7.325 0.01 . 1 . . . A 39 GLN H . 18046 1 436 . 1 1 39 39 GLN HA H 1 4.490 0.01 . 1 . . . A 39 GLN HA . 18046 1 437 . 1 1 39 39 GLN HB2 H 1 1.700 0.01 . 2 . . . A 39 GLN HB2 . 18046 1 438 . 1 1 39 39 GLN HB3 H 1 1.700 0.01 . 2 . . . A 39 GLN HB3 . 18046 1 439 . 1 1 39 39 GLN HG2 H 1 1.900 0.01 . 2 . . . A 39 GLN HG2 . 18046 1 440 . 1 1 39 39 GLN HG3 H 1 1.900 0.01 . 2 . . . A 39 GLN HG3 . 18046 1 441 . 1 1 39 39 GLN C C 13 173.398 0.1 . 1 . . . A 39 GLN C . 18046 1 442 . 1 1 39 39 GLN CA C 13 54.800 0.1 . 1 . . . A 39 GLN CA . 18046 1 443 . 1 1 39 39 GLN CB C 13 32.200 0.1 . 1 . . . A 39 GLN CB . 18046 1 444 . 1 1 39 39 GLN CG C 13 32.900 0.1 . 1 . . . A 39 GLN CG . 18046 1 445 . 1 1 39 39 GLN N N 15 110.693 0.1 . 1 . . . A 39 GLN N . 18046 1 446 . 1 1 40 40 ILE H H 1 8.663 0.01 . 1 . . . A 40 ILE H . 18046 1 447 . 1 1 40 40 ILE HA H 1 4.980 0.01 . 1 . . . A 40 ILE HA . 18046 1 448 . 1 1 40 40 ILE HB H 1 1.870 0.01 . 1 . . . A 40 ILE HB . 18046 1 449 . 1 1 40 40 ILE HG12 H 1 1.080 0.01 . 2 . . . A 40 ILE HG12 . 18046 1 450 . 1 1 40 40 ILE HG13 H 1 1.440 0.01 . 2 . . . A 40 ILE HG13 . 18046 1 451 . 1 1 40 40 ILE HG21 H 1 0.810 0.01 . 1 . . . A 40 ILE HG21 . 18046 1 452 . 1 1 40 40 ILE HG22 H 1 0.810 0.01 . 1 . . . A 40 ILE HG22 . 18046 1 453 . 1 1 40 40 ILE HG23 H 1 0.810 0.01 . 1 . . . A 40 ILE HG23 . 18046 1 454 . 1 1 40 40 ILE C C 13 175.143 0.1 . 1 . . . A 40 ILE C . 18046 1 455 . 1 1 40 40 ILE CA C 13 60.100 0.1 . 1 . . . A 40 ILE CA . 18046 1 456 . 1 1 40 40 ILE CB C 13 39.700 0.1 . 1 . . . A 40 ILE CB . 18046 1 457 . 1 1 40 40 ILE CG1 C 13 28.000 0.1 . 1 . . . A 40 ILE CG1 . 18046 1 458 . 1 1 40 40 ILE CG2 C 13 17.430 0.1 . 1 . . . A 40 ILE CG2 . 18046 1 459 . 1 1 40 40 ILE N N 15 120.287 0.1 . 1 . . . A 40 ILE N . 18046 1 460 . 1 1 41 41 PHE H H 1 9.555 0.01 . 1 . . . A 41 PHE H . 18046 1 461 . 1 1 41 41 PHE HA H 1 5.490 0.01 . 1 . . . A 41 PHE HA . 18046 1 462 . 1 1 41 41 PHE HB2 H 1 3.540 0.01 . 2 . . . A 41 PHE HB2 . 18046 1 463 . 1 1 41 41 PHE HB3 H 1 3.290 0.01 . 2 . . . A 41 PHE HB3 . 18046 1 464 . 1 1 41 41 PHE C C 13 174.167 0.1 . 1 . . . A 41 PHE C . 18046 1 465 . 1 1 41 41 PHE CA C 13 57.400 0.1 . 1 . . . A 41 PHE CA . 18046 1 466 . 1 1 41 41 PHE CB C 13 42.200 0.1 . 1 . . . A 41 PHE CB . 18046 1 467 . 1 1 41 41 PHE N N 15 124.653 0.1 . 1 . . . A 41 PHE N . 18046 1 468 . 1 1 42 42 PHE H H 1 9.647 0.01 . 1 . . . A 42 PHE H . 18046 1 469 . 1 1 42 42 PHE HA H 1 5.580 0.01 . 1 . . . A 42 PHE HA . 18046 1 470 . 1 1 42 42 PHE HB2 H 1 3.380 0.01 . 2 . . . A 42 PHE HB2 . 18046 1 471 . 1 1 42 42 PHE HB3 H 1 2.560 0.01 . 2 . . . A 42 PHE HB3 . 18046 1 472 . 1 1 42 42 PHE C C 13 172.940 0.1 . 1 . . . A 42 PHE C . 18046 1 473 . 1 1 42 42 PHE CA C 13 54.700 0.1 . 1 . . . A 42 PHE CA . 18046 1 474 . 1 1 42 42 PHE CB C 13 41.000 0.1 . 1 . . . A 42 PHE CB . 18046 1 475 . 1 1 42 42 PHE N N 15 128.681 0.1 . 1 . . . A 42 PHE N . 18046 1 476 . 1 1 43 43 TRP H H 1 9.997 0.01 . 1 . . . A 43 TRP H . 18046 1 477 . 1 1 43 43 TRP HA H 1 5.280 0.01 . 1 . . . A 43 TRP HA . 18046 1 478 . 1 1 43 43 TRP HB2 H 1 3.680 0.01 . 2 . . . A 43 TRP HB2 . 18046 1 479 . 1 1 43 43 TRP HB3 H 1 2.770 0.01 . 2 . . . A 43 TRP HB3 . 18046 1 480 . 1 1 43 43 TRP HD1 H 1 6.100 0.01 . 1 . . . A 43 TRP HD1 . 18046 1 481 . 1 1 43 43 TRP HE1 H 1 12.166 0.01 . 1 . . . A 43 TRP HE1 . 18046 1 482 . 1 1 43 43 TRP HZ2 H 1 6.860 0.01 . 1 . . . A 43 TRP HZ2 . 18046 1 483 . 1 1 43 43 TRP HH2 H 1 6.310 0.01 . 1 . . . A 43 TRP HH2 . 18046 1 484 . 1 1 43 43 TRP C C 13 175.877 0.1 . 1 . . . A 43 TRP C . 18046 1 485 . 1 1 43 43 TRP CA C 13 58.000 0.1 . 1 . . . A 43 TRP CA . 18046 1 486 . 1 1 43 43 TRP CB C 13 32.200 0.1 . 1 . . . A 43 TRP CB . 18046 1 487 . 1 1 43 43 TRP CD1 C 13 127.640 0.1 . 1 . . . A 43 TRP CD1 . 18046 1 488 . 1 1 43 43 TRP CZ2 C 13 113.700 0.1 . 1 . . . A 43 TRP CZ2 . 18046 1 489 . 1 1 43 43 TRP CH2 C 13 123.100 0.1 . 1 . . . A 43 TRP CH2 . 18046 1 490 . 1 1 43 43 TRP N N 15 128.634 0.1 . 1 . . . A 43 TRP N . 18046 1 491 . 1 1 43 43 TRP NE1 N 15 130.930 0.1 . 1 . . . A 43 TRP NE1 . 18046 1 492 . 1 1 44 44 ILE H H 1 8.359 0.01 . 1 . . . A 44 ILE H . 18046 1 493 . 1 1 44 44 ILE HA H 1 4.150 0.01 . 1 . . . A 44 ILE HA . 18046 1 494 . 1 1 44 44 ILE HB H 1 1.610 0.01 . 1 . . . A 44 ILE HB . 18046 1 495 . 1 1 44 44 ILE HG13 H 1 2.920 0.01 . 2 . . . A 44 ILE HG13 . 18046 1 496 . 1 1 44 44 ILE HG21 H 1 0.780 0.01 . 1 . . . A 44 ILE HG21 . 18046 1 497 . 1 1 44 44 ILE HG22 H 1 0.780 0.01 . 1 . . . A 44 ILE HG22 . 18046 1 498 . 1 1 44 44 ILE HG23 H 1 0.780 0.01 . 1 . . . A 44 ILE HG23 . 18046 1 499 . 1 1 44 44 ILE C C 13 175.190 0.1 . 1 . . . A 44 ILE C . 18046 1 500 . 1 1 44 44 ILE CA C 13 60.500 0.1 . 1 . . . A 44 ILE CA . 18046 1 501 . 1 1 44 44 ILE CB C 13 39.300 0.1 . 1 . . . A 44 ILE CB . 18046 1 502 . 1 1 44 44 ILE CG1 C 13 27.400 0.1 . 1 . . . A 44 ILE CG1 . 18046 1 503 . 1 1 44 44 ILE CG2 C 13 18.200 0.1 . 1 . . . A 44 ILE CG2 . 18046 1 504 . 1 1 44 44 ILE N N 15 126.166 0.1 . 1 . . . A 44 ILE N . 18046 1 505 . 1 1 45 45 GLY H H 1 7.603 0.01 . 1 . . . A 45 GLY H . 18046 1 506 . 1 1 45 45 GLY HA2 H 1 3.960 0.01 . 2 . . . A 45 GLY HA2 . 18046 1 507 . 1 1 45 45 GLY HA3 H 1 3.520 0.01 . 2 . . . A 45 GLY HA3 . 18046 1 508 . 1 1 45 45 GLY C C 13 176.163 0.1 . 1 . . . A 45 GLY C . 18046 1 509 . 1 1 45 45 GLY CA C 13 46.600 0.1 . 1 . . . A 45 GLY CA . 18046 1 510 . 1 1 45 45 GLY N N 15 119.260 0.1 . 1 . . . A 45 GLY N . 18046 1 511 . 1 1 46 46 LYS H H 1 9.104 0.01 . 1 . . . A 46 LYS H . 18046 1 512 . 1 1 46 46 LYS HA H 1 4.070 0.01 . 1 . . . A 46 LYS HA . 18046 1 513 . 1 1 46 46 LYS HB2 H 1 1.710 0.01 . 2 . . . A 46 LYS HB2 . 18046 1 514 . 1 1 46 46 LYS HB3 H 1 1.710 0.01 . 2 . . . A 46 LYS HB3 . 18046 1 515 . 1 1 46 46 LYS HG2 H 1 1.530 0.01 . 2 . . . A 46 LYS HG2 . 18046 1 516 . 1 1 46 46 LYS HG3 H 1 1.530 0.01 . 2 . . . A 46 LYS HG3 . 18046 1 517 . 1 1 46 46 LYS HD2 H 1 1.530 0.01 . 2 . . . A 46 LYS HD2 . 18046 1 518 . 1 1 46 46 LYS HD3 H 1 1.530 0.01 . 2 . . . A 46 LYS HD3 . 18046 1 519 . 1 1 46 46 LYS C C 13 177.700 0.1 . 1 . . . A 46 LYS C . 18046 1 520 . 1 1 46 46 LYS CA C 13 59.200 0.1 . 1 . . . A 46 LYS CA . 18046 1 521 . 1 1 46 46 LYS CB C 13 32.400 0.1 . 1 . . . A 46 LYS CB . 18046 1 522 . 1 1 46 46 LYS CG C 13 24.800 0.1 . 1 . . . A 46 LYS CG . 18046 1 523 . 1 1 46 46 LYS N N 15 124.868 0.1 . 1 . . . A 46 LYS N . 18046 1 524 . 1 1 47 47 GLY H H 1 8.954 0.01 . 1 . . . A 47 GLY H . 18046 1 525 . 1 1 47 47 GLY HA2 H 1 4.490 0.01 . 2 . . . A 47 GLY HA2 . 18046 1 526 . 1 1 47 47 GLY HA3 H 1 4.230 0.01 . 2 . . . A 47 GLY HA3 . 18046 1 527 . 1 1 47 47 GLY C C 13 175.326 0.1 . 1 . . . A 47 GLY C . 18046 1 528 . 1 1 47 47 GLY CA C 13 44.200 0.1 . 1 . . . A 47 GLY CA . 18046 1 529 . 1 1 47 47 GLY N N 15 106.230 0.1 . 1 . . . A 47 GLY N . 18046 1 530 . 1 1 48 48 ALA H H 1 7.484 0.01 . 1 . . . A 48 ALA H . 18046 1 531 . 1 1 48 48 ALA HA H 1 4.620 0.01 . 1 . . . A 48 ALA HA . 18046 1 532 . 1 1 48 48 ALA HB1 H 1 1.330 0.01 . 1 . . . A 48 ALA HB1 . 18046 1 533 . 1 1 48 48 ALA HB2 H 1 1.330 0.01 . 1 . . . A 48 ALA HB2 . 18046 1 534 . 1 1 48 48 ALA HB3 H 1 1.330 0.01 . 1 . . . A 48 ALA HB3 . 18046 1 535 . 1 1 48 48 ALA C C 13 177.829 0.1 . 1 . . . A 48 ALA C . 18046 1 536 . 1 1 48 48 ALA CA C 13 52.700 0.1 . 1 . . . A 48 ALA CA . 18046 1 537 . 1 1 48 48 ALA CB C 13 19.900 0.1 . 1 . . . A 48 ALA CB . 18046 1 538 . 1 1 48 48 ALA N N 15 125.925 0.1 . 1 . . . A 48 ALA N . 18046 1 539 . 1 1 49 49 ASN H H 1 8.921 0.01 . 1 . . . A 49 ASN H . 18046 1 540 . 1 1 49 49 ASN HA H 1 5.100 0.01 . 1 . . . A 49 ASN HA . 18046 1 541 . 1 1 49 49 ASN HB2 H 1 3.300 0.01 . 2 . . . A 49 ASN HB2 . 18046 1 542 . 1 1 49 49 ASN HB3 H 1 2.810 0.01 . 2 . . . A 49 ASN HB3 . 18046 1 543 . 1 1 49 49 ASN C C 13 175.874 0.1 . 1 . . . A 49 ASN C . 18046 1 544 . 1 1 49 49 ASN CA C 13 51.600 0.1 . 1 . . . A 49 ASN CA . 18046 1 545 . 1 1 49 49 ASN CB C 13 41.000 0.1 . 1 . . . A 49 ASN CB . 18046 1 546 . 1 1 49 49 ASN N N 15 119.683 0.1 . 1 . . . A 49 ASN N . 18046 1 547 . 1 1 50 50 GLU H H 1 8.828 0.01 . 1 . . . A 50 GLU H . 18046 1 548 . 1 1 50 50 GLU HA H 1 4.000 0.01 . 1 . . . A 50 GLU HA . 18046 1 549 . 1 1 50 50 GLU HB2 H 1 2.090 0.01 . 2 . . . A 50 GLU HB2 . 18046 1 550 . 1 1 50 50 GLU HB3 H 1 2.150 0.01 . 2 . . . A 50 GLU HB3 . 18046 1 551 . 1 1 50 50 GLU HG2 H 1 2.460 0.01 . 2 . . . A 50 GLU HG2 . 18046 1 552 . 1 1 50 50 GLU HG3 H 1 2.460 0.01 . 2 . . . A 50 GLU HG3 . 18046 1 553 . 1 1 50 50 GLU C C 13 178.722 0.1 . 1 . . . A 50 GLU C . 18046 1 554 . 1 1 50 50 GLU CA C 13 59.600 0.1 . 1 . . . A 50 GLU CA . 18046 1 555 . 1 1 50 50 GLU CB C 13 29.600 0.1 . 1 . . . A 50 GLU CB . 18046 1 556 . 1 1 50 50 GLU CG C 13 36.200 0.1 . 1 . . . A 50 GLU CG . 18046 1 557 . 1 1 50 50 GLU N N 15 118.057 0.1 . 1 . . . A 50 GLU N . 18046 1 558 . 1 1 51 51 SER H H 1 8.401 0.01 . 1 . . . A 51 SER H . 18046 1 559 . 1 1 51 51 SER HA H 1 4.350 0.01 . 1 . . . A 51 SER HA . 18046 1 560 . 1 1 51 51 SER HB2 H 1 3.930 0.01 . 2 . . . A 51 SER HB2 . 18046 1 561 . 1 1 51 51 SER HB3 H 1 3.930 0.01 . 2 . . . A 51 SER HB3 . 18046 1 562 . 1 1 51 51 SER C C 13 177.932 0.1 . 1 . . . A 51 SER C . 18046 1 563 . 1 1 51 51 SER CA C 13 61.800 0.1 . 1 . . . A 51 SER CA . 18046 1 564 . 1 1 51 51 SER CB C 13 62.700 0.1 . 1 . . . A 51 SER CB . 18046 1 565 . 1 1 51 51 SER N N 15 115.397 0.1 . 1 . . . A 51 SER N . 18046 1 566 . 1 1 52 52 GLU H H 1 8.566 0.01 . 1 . . . A 52 GLU H . 18046 1 567 . 1 1 52 52 GLU HA H 1 4.100 0.01 . 1 . . . A 52 GLU HA . 18046 1 568 . 1 1 52 52 GLU HB2 H 1 2.000 0.01 . 2 . . . A 52 GLU HB2 . 18046 1 569 . 1 1 52 52 GLU HB3 H 1 2.460 0.01 . 2 . . . A 52 GLU HB3 . 18046 1 570 . 1 1 52 52 GLU HG2 H 1 2.710 0.01 . 2 . . . A 52 GLU HG2 . 18046 1 571 . 1 1 52 52 GLU HG3 H 1 2.710 0.01 . 2 . . . A 52 GLU HG3 . 18046 1 572 . 1 1 52 52 GLU C C 13 177.665 0.1 . 1 . . . A 52 GLU C . 18046 1 573 . 1 1 52 52 GLU CA C 13 59.200 0.1 . 1 . . . A 52 GLU CA . 18046 1 574 . 1 1 52 52 GLU CB C 13 28.400 0.1 . 1 . . . A 52 GLU CB . 18046 1 575 . 1 1 52 52 GLU CG C 13 36.400 0.1 . 1 . . . A 52 GLU CG . 18046 1 576 . 1 1 52 52 GLU N N 15 122.271 0.1 . 1 . . . A 52 GLU N . 18046 1 577 . 1 1 53 53 LYS H H 1 7.704 0.01 . 1 . . . A 53 LYS H . 18046 1 578 . 1 1 53 53 LYS HA H 1 4.040 0.01 . 1 . . . A 53 LYS HA . 18046 1 579 . 1 1 53 53 LYS HB2 H 1 2.060 0.01 . 2 . . . A 53 LYS HB2 . 18046 1 580 . 1 1 53 53 LYS HB3 H 1 2.060 0.01 . 2 . . . A 53 LYS HB3 . 18046 1 581 . 1 1 53 53 LYS HG2 H 1 1.690 0.01 . 2 . . . A 53 LYS HG2 . 18046 1 582 . 1 1 53 53 LYS HG3 H 1 1.690 0.01 . 2 . . . A 53 LYS HG3 . 18046 1 583 . 1 1 53 53 LYS HD2 H 1 1.690 0.01 . 2 . . . A 53 LYS HD2 . 18046 1 584 . 1 1 53 53 LYS HD3 H 1 1.690 0.01 . 2 . . . A 53 LYS HD3 . 18046 1 585 . 1 1 53 53 LYS C C 13 178.727 0.1 . 1 . . . A 53 LYS C . 18046 1 586 . 1 1 53 53 LYS CA C 13 60.900 0.1 . 1 . . . A 53 LYS CA . 18046 1 587 . 1 1 53 53 LYS CB C 13 32.600 0.1 . 1 . . . A 53 LYS CB . 18046 1 588 . 1 1 53 53 LYS CG C 13 26.100 0.1 . 1 . . . A 53 LYS CG . 18046 1 589 . 1 1 53 53 LYS CD C 13 26.100 0.1 . 1 . . . A 53 LYS CD . 18046 1 590 . 1 1 53 53 LYS N N 15 119.319 0.1 . 1 . . . A 53 LYS N . 18046 1 591 . 1 1 54 54 GLU H H 1 8.173 0.01 . 1 . . . A 54 GLU H . 18046 1 592 . 1 1 54 54 GLU HA H 1 4.060 0.01 . 1 . . . A 54 GLU HA . 18046 1 593 . 1 1 54 54 GLU HB2 H 1 2.090 0.01 . 2 . . . A 54 GLU HB2 . 18046 1 594 . 1 1 54 54 GLU HB3 H 1 2.090 0.01 . 2 . . . A 54 GLU HB3 . 18046 1 595 . 1 1 54 54 GLU HG2 H 1 2.260 0.01 . 2 . . . A 54 GLU HG2 . 18046 1 596 . 1 1 54 54 GLU HG3 H 1 2.460 0.01 . 2 . . . A 54 GLU HG3 . 18046 1 597 . 1 1 54 54 GLU C C 13 179.211 0.1 . 1 . . . A 54 GLU C . 18046 1 598 . 1 1 54 54 GLU CA C 13 59.500 0.1 . 1 . . . A 54 GLU CA . 18046 1 599 . 1 1 54 54 GLU CB C 13 29.900 0.1 . 1 . . . A 54 GLU CB . 18046 1 600 . 1 1 54 54 GLU CG C 13 36.300 0.1 . 1 . . . A 54 GLU CG . 18046 1 601 . 1 1 54 54 GLU N N 15 119.268 0.1 . 1 . . . A 54 GLU N . 18046 1 602 . 1 1 55 55 ALA H H 1 7.954 0.01 . 1 . . . A 55 ALA H . 18046 1 603 . 1 1 55 55 ALA HA H 1 3.950 0.01 . 1 . . . A 55 ALA HA . 18046 1 604 . 1 1 55 55 ALA HB1 H 1 0.300 0.01 . 1 . . . A 55 ALA HB1 . 18046 1 605 . 1 1 55 55 ALA HB2 H 1 0.300 0.01 . 1 . . . A 55 ALA HB2 . 18046 1 606 . 1 1 55 55 ALA HB3 H 1 0.300 0.01 . 1 . . . A 55 ALA HB3 . 18046 1 607 . 1 1 55 55 ALA C C 13 180.920 0.1 . 1 . . . A 55 ALA C . 18046 1 608 . 1 1 55 55 ALA CA C 13 54.500 0.1 . 1 . . . A 55 ALA CA . 18046 1 609 . 1 1 55 55 ALA CB C 13 15.800 0.1 . 1 . . . A 55 ALA CB . 18046 1 610 . 1 1 55 55 ALA N N 15 121.311 0.1 . 1 . . . A 55 ALA N . 18046 1 611 . 1 1 56 56 ALA H H 1 8.393 0.01 . 1 . . . A 56 ALA H . 18046 1 612 . 1 1 56 56 ALA HA H 1 4.020 0.01 . 1 . . . A 56 ALA HA . 18046 1 613 . 1 1 56 56 ALA HB1 H 1 1.490 0.01 . 1 . . . A 56 ALA HB1 . 18046 1 614 . 1 1 56 56 ALA HB2 H 1 1.490 0.01 . 1 . . . A 56 ALA HB2 . 18046 1 615 . 1 1 56 56 ALA HB3 H 1 1.490 0.01 . 1 . . . A 56 ALA HB3 . 18046 1 616 . 1 1 56 56 ALA C C 13 178.383 0.1 . 1 . . . A 56 ALA C . 18046 1 617 . 1 1 56 56 ALA CA C 13 55.400 0.1 . 1 . . . A 56 ALA CA . 18046 1 618 . 1 1 56 56 ALA CB C 13 19.600 0.1 . 1 . . . A 56 ALA CB . 18046 1 619 . 1 1 56 56 ALA N N 15 123.395 0.1 . 1 . . . A 56 ALA N . 18046 1 620 . 1 1 57 57 ALA H H 1 7.690 0.01 . 1 . . . A 57 ALA H . 18046 1 621 . 1 1 57 57 ALA HA H 1 3.920 0.01 . 1 . . . A 57 ALA HA . 18046 1 622 . 1 1 57 57 ALA HB1 H 1 1.550 0.01 . 1 . . . A 57 ALA HB1 . 18046 1 623 . 1 1 57 57 ALA HB2 H 1 1.550 0.01 . 1 . . . A 57 ALA HB2 . 18046 1 624 . 1 1 57 57 ALA HB3 H 1 1.550 0.01 . 1 . . . A 57 ALA HB3 . 18046 1 625 . 1 1 57 57 ALA C C 13 180.433 0.1 . 1 . . . A 57 ALA C . 18046 1 626 . 1 1 57 57 ALA CA C 13 55.700 0.1 . 1 . . . A 57 ALA CA . 18046 1 627 . 1 1 57 57 ALA CB C 13 17.700 0.1 . 1 . . . A 57 ALA CB . 18046 1 628 . 1 1 57 57 ALA N N 15 120.754 0.1 . 1 . . . A 57 ALA N . 18046 1 629 . 1 1 58 58 GLU H H 1 7.423 0.01 . 1 . . . A 58 GLU H . 18046 1 630 . 1 1 58 58 GLU HA H 1 4.100 0.01 . 1 . . . A 58 GLU HA . 18046 1 631 . 1 1 58 58 GLU HB2 H 1 2.080 0.01 . 2 . . . A 58 GLU HB2 . 18046 1 632 . 1 1 58 58 GLU HB3 H 1 2.080 0.01 . 2 . . . A 58 GLU HB3 . 18046 1 633 . 1 1 58 58 GLU HG2 H 1 2.410 0.01 . 2 . . . A 58 GLU HG2 . 18046 1 634 . 1 1 58 58 GLU HG3 H 1 2.260 0.01 . 2 . . . A 58 GLU HG3 . 18046 1 635 . 1 1 58 58 GLU C C 13 179.210 0.1 . 1 . . . A 58 GLU C . 18046 1 636 . 1 1 58 58 GLU CA C 13 59.200 0.1 . 1 . . . A 58 GLU CA . 18046 1 637 . 1 1 58 58 GLU CB C 13 29.300 0.1 . 1 . . . A 58 GLU CB . 18046 1 638 . 1 1 58 58 GLU CG C 13 36.000 0.1 . 1 . . . A 58 GLU CG . 18046 1 639 . 1 1 58 58 GLU N N 15 118.337 0.1 . 1 . . . A 58 GLU N . 18046 1 640 . 1 1 59 59 THR H H 1 8.354 0.01 . 1 . . . A 59 THR H . 18046 1 641 . 1 1 59 59 THR HA H 1 3.860 0.01 . 1 . . . A 59 THR HA . 18046 1 642 . 1 1 59 59 THR HB H 1 4.360 0.01 . 1 . . . A 59 THR HB . 18046 1 643 . 1 1 59 59 THR HG21 H 1 0.960 0.01 . 1 . . . A 59 THR HG21 . 18046 1 644 . 1 1 59 59 THR HG22 H 1 0.960 0.01 . 1 . . . A 59 THR HG22 . 18046 1 645 . 1 1 59 59 THR HG23 H 1 0.960 0.01 . 1 . . . A 59 THR HG23 . 18046 1 646 . 1 1 59 59 THR C C 13 175.722 0.1 . 1 . . . A 59 THR C . 18046 1 647 . 1 1 59 59 THR CA C 13 67.420 0.1 . 1 . . . A 59 THR CA . 18046 1 648 . 1 1 59 59 THR CB C 13 68.590 0.1 . 1 . . . A 59 THR CB . 18046 1 649 . 1 1 59 59 THR CG2 C 13 20.600 0.1 . 1 . . . A 59 THR CG2 . 18046 1 650 . 1 1 59 59 THR N N 15 118.744 0.1 . 1 . . . A 59 THR N . 18046 1 651 . 1 1 60 60 ALA H H 1 8.294 0.01 . 1 . . . A 60 ALA H . 18046 1 652 . 1 1 60 60 ALA HA H 1 3.730 0.01 . 1 . . . A 60 ALA HA . 18046 1 653 . 1 1 60 60 ALA HB1 H 1 1.490 0.01 . 1 . . . A 60 ALA HB1 . 18046 1 654 . 1 1 60 60 ALA HB2 H 1 1.490 0.01 . 1 . . . A 60 ALA HB2 . 18046 1 655 . 1 1 60 60 ALA HB3 H 1 1.490 0.01 . 1 . . . A 60 ALA HB3 . 18046 1 656 . 1 1 60 60 ALA C C 13 178.155 0.1 . 1 . . . A 60 ALA C . 18046 1 657 . 1 1 60 60 ALA CA C 13 55.700 0.1 . 1 . . . A 60 ALA CA . 18046 1 658 . 1 1 60 60 ALA CB C 13 17.800 0.1 . 1 . . . A 60 ALA CB . 18046 1 659 . 1 1 60 60 ALA N N 15 122.991 0.1 . 1 . . . A 60 ALA N . 18046 1 660 . 1 1 61 61 GLN H H 1 7.215 0.01 . 1 . . . A 61 GLN H . 18046 1 661 . 1 1 61 61 GLN HA H 1 3.990 0.01 . 1 . . . A 61 GLN HA . 18046 1 662 . 1 1 61 61 GLN HB2 H 1 2.200 0.01 . 2 . . . A 61 GLN HB2 . 18046 1 663 . 1 1 61 61 GLN HB3 H 1 2.200 0.01 . 2 . . . A 61 GLN HB3 . 18046 1 664 . 1 1 61 61 GLN HG2 H 1 2.510 0.01 . 2 . . . A 61 GLN HG2 . 18046 1 665 . 1 1 61 61 GLN HG3 H 1 2.510 0.01 . 2 . . . A 61 GLN HG3 . 18046 1 666 . 1 1 61 61 GLN C C 13 178.640 0.1 . 1 . . . A 61 GLN C . 18046 1 667 . 1 1 61 61 GLN CA C 13 58.920 0.1 . 1 . . . A 61 GLN CA . 18046 1 668 . 1 1 61 61 GLN CB C 13 28.460 0.1 . 1 . . . A 61 GLN CB . 18046 1 669 . 1 1 61 61 GLN CG C 13 33.670 0.1 . 1 . . . A 61 GLN CG . 18046 1 670 . 1 1 61 61 GLN N N 15 113.649 0.1 . 1 . . . A 61 GLN N . 18046 1 671 . 1 1 62 62 GLU H H 1 8.126 0.01 . 1 . . . A 62 GLU H . 18046 1 672 . 1 1 62 62 GLU HA H 1 4.040 0.01 . 1 . . . A 62 GLU HA . 18046 1 673 . 1 1 62 62 GLU HB2 H 1 2.120 0.01 . 2 . . . A 62 GLU HB2 . 18046 1 674 . 1 1 62 62 GLU HB3 H 1 2.120 0.01 . 2 . . . A 62 GLU HB3 . 18046 1 675 . 1 1 62 62 GLU HG2 H 1 2.360 0.01 . 2 . . . A 62 GLU HG2 . 18046 1 676 . 1 1 62 62 GLU HG3 H 1 2.360 0.01 . 2 . . . A 62 GLU HG3 . 18046 1 677 . 1 1 62 62 GLU C C 13 179.047 0.1 . 1 . . . A 62 GLU C . 18046 1 678 . 1 1 62 62 GLU CA C 13 59.200 0.1 . 1 . . . A 62 GLU CA . 18046 1 679 . 1 1 62 62 GLU CB C 13 29.300 0.1 . 1 . . . A 62 GLU CB . 18046 1 680 . 1 1 62 62 GLU N N 15 120.684 0.1 . 1 . . . A 62 GLU N . 18046 1 681 . 1 1 63 63 TYR H H 1 8.796 0.01 . 1 . . . A 63 TYR H . 18046 1 682 . 1 1 63 63 TYR HA H 1 4.230 0.01 . 1 . . . A 63 TYR HA . 18046 1 683 . 1 1 63 63 TYR HB2 H 1 3.000 0.01 . 2 . . . A 63 TYR HB2 . 18046 1 684 . 1 1 63 63 TYR HB3 H 1 3.000 0.01 . 2 . . . A 63 TYR HB3 . 18046 1 685 . 1 1 63 63 TYR HD1 H 1 6.760 0.01 . 1 . . . A 63 TYR HD1 . 18046 1 686 . 1 1 63 63 TYR HD2 H 1 6.760 0.01 . 1 . . . A 63 TYR HD2 . 18046 1 687 . 1 1 63 63 TYR HE1 H 1 6.540 0.01 . 1 . . . A 63 TYR HE1 . 18046 1 688 . 1 1 63 63 TYR HE2 H 1 6.540 0.01 . 1 . . . A 63 TYR HE2 . 18046 1 689 . 1 1 63 63 TYR C C 13 178.643 0.1 . 1 . . . A 63 TYR C . 18046 1 690 . 1 1 63 63 TYR CA C 13 60.100 0.1 . 1 . . . A 63 TYR CA . 18046 1 691 . 1 1 63 63 TYR CB C 13 37.800 0.1 . 1 . . . A 63 TYR CB . 18046 1 692 . 1 1 63 63 TYR CD1 C 13 131.960 0.1 . 1 . . . A 63 TYR CD1 . 18046 1 693 . 1 1 63 63 TYR CD2 C 13 131.960 0.1 . 1 . . . A 63 TYR CD2 . 18046 1 694 . 1 1 63 63 TYR CE1 C 13 117.720 0.1 . 1 . . . A 63 TYR CE1 . 18046 1 695 . 1 1 63 63 TYR CE2 C 13 117.720 0.1 . 1 . . . A 63 TYR CE2 . 18046 1 696 . 1 1 63 63 TYR N N 15 122.118 0.1 . 1 . . . A 63 TYR N . 18046 1 697 . 1 1 64 64 LEU H H 1 7.799 0.01 . 1 . . . A 64 LEU H . 18046 1 698 . 1 1 64 64 LEU HA H 1 3.680 0.01 . 1 . . . A 64 LEU HA . 18046 1 699 . 1 1 64 64 LEU HB2 H 1 1.920 0.01 . 2 . . . A 64 LEU HB2 . 18046 1 700 . 1 1 64 64 LEU HB3 H 1 1.290 0.01 . 2 . . . A 64 LEU HB3 . 18046 1 701 . 1 1 64 64 LEU HG H 1 1.780 0.01 . 1 . . . A 64 LEU HG . 18046 1 702 . 1 1 64 64 LEU HD11 H 1 0.850 0.01 . 1 . . . A 64 LEU HD11 . 18046 1 703 . 1 1 64 64 LEU HD12 H 1 0.850 0.01 . 1 . . . A 64 LEU HD12 . 18046 1 704 . 1 1 64 64 LEU HD13 H 1 0.850 0.01 . 1 . . . A 64 LEU HD13 . 18046 1 705 . 1 1 64 64 LEU HD21 H 1 0.630 0.01 . 1 . . . A 64 LEU HD21 . 18046 1 706 . 1 1 64 64 LEU HD22 H 1 0.630 0.01 . 1 . . . A 64 LEU HD22 . 18046 1 707 . 1 1 64 64 LEU HD23 H 1 0.630 0.01 . 1 . . . A 64 LEU HD23 . 18046 1 708 . 1 1 64 64 LEU C C 13 178.475 0.1 . 1 . . . A 64 LEU C . 18046 1 709 . 1 1 64 64 LEU CA C 13 58.000 0.1 . 1 . . . A 64 LEU CA . 18046 1 710 . 1 1 64 64 LEU CB C 13 42.500 0.1 . 1 . . . A 64 LEU CB . 18046 1 711 . 1 1 64 64 LEU CD1 C 13 25.700 0.1 . 1 . . . A 64 LEU CD1 . 18046 1 712 . 1 1 64 64 LEU CD2 C 13 22.300 0.1 . 1 . . . A 64 LEU CD2 . 18046 1 713 . 1 1 64 64 LEU N N 15 119.163 0.1 . 1 . . . A 64 LEU N . 18046 1 714 . 1 1 65 65 ARG H H 1 7.842 0.01 . 1 . . . A 65 ARG H . 18046 1 715 . 1 1 65 65 ARG HA H 1 4.070 0.01 . 1 . . . A 65 ARG HA . 18046 1 716 . 1 1 65 65 ARG HB2 H 1 1.900 0.01 . 2 . . . A 65 ARG HB2 . 18046 1 717 . 1 1 65 65 ARG HB3 H 1 1.900 0.01 . 2 . . . A 65 ARG HB3 . 18046 1 718 . 1 1 65 65 ARG HG2 H 1 1.710 0.01 . 2 . . . A 65 ARG HG2 . 18046 1 719 . 1 1 65 65 ARG HG3 H 1 1.710 0.01 . 2 . . . A 65 ARG HG3 . 18046 1 720 . 1 1 65 65 ARG HD2 H 1 3.220 0.01 . 2 . . . A 65 ARG HD2 . 18046 1 721 . 1 1 65 65 ARG HD3 H 1 3.220 0.01 . 2 . . . A 65 ARG HD3 . 18046 1 722 . 1 1 65 65 ARG C C 13 177.464 0.1 . 1 . . . A 65 ARG C . 18046 1 723 . 1 1 65 65 ARG CA C 13 58.600 0.1 . 1 . . . A 65 ARG CA . 18046 1 724 . 1 1 65 65 ARG CB C 13 30.800 0.1 . 1 . . . A 65 ARG CB . 18046 1 725 . 1 1 65 65 ARG CG C 13 28.100 0.1 . 1 . . . A 65 ARG CG . 18046 1 726 . 1 1 65 65 ARG CD C 13 43.680 0.1 . 1 . . . A 65 ARG CD . 18046 1 727 . 1 1 65 65 ARG N N 15 116.868 0.1 . 1 . . . A 65 ARG N . 18046 1 728 . 1 1 66 66 SER H H 1 7.907 0.01 . 1 . . . A 66 SER H . 18046 1 729 . 1 1 66 66 SER HA H 1 4.360 0.01 . 1 . . . A 66 SER HA . 18046 1 730 . 1 1 66 66 SER HB2 H 1 3.960 0.01 . 2 . . . A 66 SER HB2 . 18046 1 731 . 1 1 66 66 SER HB3 H 1 3.960 0.01 . 2 . . . A 66 SER HB3 . 18046 1 732 . 1 1 66 66 SER C C 13 174.087 0.1 . 1 . . . A 66 SER C . 18046 1 733 . 1 1 66 66 SER CA C 13 59.440 0.1 . 1 . . . A 66 SER CA . 18046 1 734 . 1 1 66 66 SER CB C 13 64.120 0.1 . 1 . . . A 66 SER CB . 18046 1 735 . 1 1 66 66 SER N N 15 112.527 0.1 . 1 . . . A 66 SER N . 18046 1 736 . 1 1 67 67 HIS H H 1 7.515 0.01 . 1 . . . A 67 HIS H . 18046 1 737 . 1 1 67 67 HIS HA H 1 4.660 0.01 . 1 . . . A 67 HIS HA . 18046 1 738 . 1 1 67 67 HIS CA C 13 55.400 0.1 . 1 . . . A 67 HIS CA . 18046 1 739 . 1 1 67 67 HIS CB C 13 29.600 0.1 . 1 . . . A 67 HIS CB . 18046 1 740 . 1 1 67 67 HIS N N 15 123.090 0.1 . 1 . . . A 67 HIS N . 18046 1 741 . 1 1 68 68 PRO HB2 H 1 3.550 0.01 . 2 . . . A 68 PRO HB2 . 18046 1 742 . 1 1 68 68 PRO HB3 H 1 2.540 0.01 . 2 . . . A 68 PRO HB3 . 18046 1 743 . 1 1 68 68 PRO C C 13 176.365 0.1 . 1 . . . A 68 PRO C . 18046 1 744 . 1 1 68 68 PRO CB C 13 38.360 0.1 . 1 . . . A 68 PRO CB . 18046 1 745 . 1 1 69 69 GLY H H 1 8.166 0.01 . 1 . . . A 69 GLY H . 18046 1 746 . 1 1 69 69 GLY HA2 H 1 4.130 0.01 . 2 . . . A 69 GLY HA2 . 18046 1 747 . 1 1 69 69 GLY HA3 H 1 3.980 0.01 . 2 . . . A 69 GLY HA3 . 18046 1 748 . 1 1 69 69 GLY C C 13 174.331 0.1 . 1 . . . A 69 GLY C . 18046 1 749 . 1 1 69 69 GLY CA C 13 45.700 0.1 . 1 . . . A 69 GLY CA . 18046 1 750 . 1 1 69 69 GLY N N 15 124.202 0.1 . 1 . . . A 69 GLY N . 18046 1 751 . 1 1 70 70 SER H H 1 8.280 0.01 . 1 . . . A 70 SER H . 18046 1 752 . 1 1 70 70 SER HA H 1 4.450 0.01 . 1 . . . A 70 SER HA . 18046 1 753 . 1 1 70 70 SER HB2 H 1 3.980 0.01 . 2 . . . A 70 SER HB2 . 18046 1 754 . 1 1 70 70 SER HB3 H 1 3.980 0.01 . 2 . . . A 70 SER HB3 . 18046 1 755 . 1 1 70 70 SER C C 13 174.329 0.1 . 1 . . . A 70 SER C . 18046 1 756 . 1 1 70 70 SER CA C 13 58.640 0.1 . 1 . . . A 70 SER CA . 18046 1 757 . 1 1 70 70 SER CB C 13 63.040 0.1 . 1 . . . A 70 SER CB . 18046 1 758 . 1 1 70 70 SER N N 15 115.467 0.1 . 1 . . . A 70 SER N . 18046 1 759 . 1 1 71 71 ARG H H 1 8.341 0.01 . 1 . . . A 71 ARG H . 18046 1 760 . 1 1 71 71 ARG HA H 1 4.230 0.01 . 1 . . . A 71 ARG HA . 18046 1 761 . 1 1 71 71 ARG HB2 H 1 1.520 0.01 . 2 . . . A 71 ARG HB2 . 18046 1 762 . 1 1 71 71 ARG HB3 H 1 1.520 0.01 . 2 . . . A 71 ARG HB3 . 18046 1 763 . 1 1 71 71 ARG C C 13 175.793 0.1 . 1 . . . A 71 ARG C . 18046 1 764 . 1 1 71 71 ARG CA C 13 55.100 0.1 . 1 . . . A 71 ARG CA . 18046 1 765 . 1 1 71 71 ARG CB C 13 31.400 0.1 . 1 . . . A 71 ARG CB . 18046 1 766 . 1 1 71 71 ARG CG C 13 26.670 0.1 . 1 . . . A 71 ARG CG . 18046 1 767 . 1 1 71 71 ARG N N 15 120.585 0.1 . 1 . . . A 71 ARG N . 18046 1 768 . 1 1 72 72 ASP H H 1 8.471 0.01 . 1 . . . A 72 ASP H . 18046 1 769 . 1 1 72 72 ASP HA H 1 4.440 0.01 . 1 . . . A 72 ASP HA . 18046 1 770 . 1 1 72 72 ASP HB2 H 1 2.650 0.01 . 2 . . . A 72 ASP HB2 . 18046 1 771 . 1 1 72 72 ASP HB3 H 1 2.650 0.01 . 2 . . . A 72 ASP HB3 . 18046 1 772 . 1 1 72 72 ASP C C 13 178.038 0.1 . 1 . . . A 72 ASP C . 18046 1 773 . 1 1 72 72 ASP CA C 13 54.530 0.1 . 1 . . . A 72 ASP CA . 18046 1 774 . 1 1 72 72 ASP CB C 13 40.770 0.1 . 1 . . . A 72 ASP CB . 18046 1 775 . 1 1 72 72 ASP N N 15 120.258 0.1 . 1 . . . A 72 ASP N . 18046 1 776 . 1 1 73 73 LEU H H 1 8.826 0.01 . 1 . . . A 73 LEU H . 18046 1 777 . 1 1 73 73 LEU HA H 1 4.090 0.01 . 1 . . . A 73 LEU HA . 18046 1 778 . 1 1 73 73 LEU HB2 H 1 1.610 0.01 . 2 . . . A 73 LEU HB2 . 18046 1 779 . 1 1 73 73 LEU HB3 H 1 1.780 0.01 . 2 . . . A 73 LEU HB3 . 18046 1 780 . 1 1 73 73 LEU HD11 H 1 0.990 0.01 . 1 . . . A 73 LEU HD11 . 18046 1 781 . 1 1 73 73 LEU HD12 H 1 0.990 0.01 . 1 . . . A 73 LEU HD12 . 18046 1 782 . 1 1 73 73 LEU HD13 H 1 0.990 0.01 . 1 . . . A 73 LEU HD13 . 18046 1 783 . 1 1 73 73 LEU HD21 H 1 0.840 0.01 . 1 . . . A 73 LEU HD21 . 18046 1 784 . 1 1 73 73 LEU HD22 H 1 0.840 0.01 . 1 . . . A 73 LEU HD22 . 18046 1 785 . 1 1 73 73 LEU HD23 H 1 0.840 0.01 . 1 . . . A 73 LEU HD23 . 18046 1 786 . 1 1 73 73 LEU C C 13 177.417 0.1 . 1 . . . A 73 LEU C . 18046 1 787 . 1 1 73 73 LEU CA C 13 57.000 0.1 . 1 . . . A 73 LEU CA . 18046 1 788 . 1 1 73 73 LEU CB C 13 41.000 0.1 . 1 . . . A 73 LEU CB . 18046 1 789 . 1 1 73 73 LEU CD1 C 13 25.200 0.1 . 1 . . . A 73 LEU CD1 . 18046 1 790 . 1 1 73 73 LEU CD2 C 13 23.200 0.1 . 1 . . . A 73 LEU CD2 . 18046 1 791 . 1 1 73 73 LEU N N 15 127.518 0.1 . 1 . . . A 73 LEU N . 18046 1 792 . 1 1 74 74 ASP H H 1 8.480 0.01 . 1 . . . A 74 ASP H . 18046 1 793 . 1 1 74 74 ASP HA H 1 4.740 0.01 . 1 . . . A 74 ASP HA . 18046 1 794 . 1 1 74 74 ASP HB2 H 1 2.730 0.01 . 2 . . . A 74 ASP HB2 . 18046 1 795 . 1 1 74 74 ASP HB3 H 1 2.730 0.01 . 2 . . . A 74 ASP HB3 . 18046 1 796 . 1 1 74 74 ASP C C 13 175.765 0.1 . 1 . . . A 74 ASP C . 18046 1 797 . 1 1 74 74 ASP CA C 13 53.900 0.1 . 1 . . . A 74 ASP CA . 18046 1 798 . 1 1 74 74 ASP CB C 13 40.470 0.1 . 1 . . . A 74 ASP CB . 18046 1 799 . 1 1 74 74 ASP N N 15 117.787 0.1 . 1 . . . A 74 ASP N . 18046 1 800 . 1 1 75 75 THR H H 1 7.303 0.01 . 1 . . . A 75 THR H . 18046 1 801 . 1 1 75 75 THR HA H 1 4.210 0.01 . 1 . . . A 75 THR HA . 18046 1 802 . 1 1 75 75 THR HB H 1 3.910 0.01 . 1 . . . A 75 THR HB . 18046 1 803 . 1 1 75 75 THR HG21 H 1 0.980 0.01 . 1 . . . A 75 THR HG21 . 18046 1 804 . 1 1 75 75 THR HG22 H 1 0.980 0.01 . 1 . . . A 75 THR HG22 . 18046 1 805 . 1 1 75 75 THR HG23 H 1 0.980 0.01 . 1 . . . A 75 THR HG23 . 18046 1 806 . 1 1 75 75 THR CA C 13 62.440 0.1 . 1 . . . A 75 THR CA . 18046 1 807 . 1 1 75 75 THR CB C 13 70.940 0.1 . 1 . . . A 75 THR CB . 18046 1 808 . 1 1 75 75 THR CG2 C 13 20.000 0.1 . 1 . . . A 75 THR CG2 . 18046 1 809 . 1 1 75 75 THR N N 15 119.682 0.1 . 1 . . . A 75 THR N . 18046 1 810 . 1 1 76 76 PRO HA H 1 4.240 0.01 . 1 . . . A 76 PRO HA . 18046 1 811 . 1 1 76 76 PRO HB2 H 1 1.750 0.01 . 2 . . . A 76 PRO HB2 . 18046 1 812 . 1 1 76 76 PRO HB3 H 1 2.270 0.01 . 2 . . . A 76 PRO HB3 . 18046 1 813 . 1 1 76 76 PRO HG2 H 1 2.050 0.01 . 2 . . . A 76 PRO HG2 . 18046 1 814 . 1 1 76 76 PRO HG3 H 1 2.050 0.01 . 2 . . . A 76 PRO HG3 . 18046 1 815 . 1 1 76 76 PRO HD2 H 1 3.960 0.01 . 2 . . . A 76 PRO HD2 . 18046 1 816 . 1 1 76 76 PRO HD3 H 1 3.960 0.01 . 2 . . . A 76 PRO HD3 . 18046 1 817 . 1 1 76 76 PRO C C 13 174.823 0.1 . 1 . . . A 76 PRO C . 18046 1 818 . 1 1 76 76 PRO CA C 13 63.600 0.1 . 1 . . . A 76 PRO CA . 18046 1 819 . 1 1 76 76 PRO CB C 13 33.100 0.1 . 1 . . . A 76 PRO CB . 18046 1 820 . 1 1 76 76 PRO CG C 13 27.600 0.1 . 1 . . . A 76 PRO CG . 18046 1 821 . 1 1 77 77 ILE H H 1 8.052 0.01 . 1 . . . A 77 ILE H . 18046 1 822 . 1 1 77 77 ILE HA H 1 4.990 0.01 . 1 . . . A 77 ILE HA . 18046 1 823 . 1 1 77 77 ILE HB H 1 1.780 0.01 . 1 . . . A 77 ILE HB . 18046 1 824 . 1 1 77 77 ILE HG12 H 1 1.610 0.01 . 2 . . . A 77 ILE HG12 . 18046 1 825 . 1 1 77 77 ILE HG13 H 1 1.010 0.01 . 2 . . . A 77 ILE HG13 . 18046 1 826 . 1 1 77 77 ILE HG21 H 1 0.770 0.01 . 1 . . . A 77 ILE HG21 . 18046 1 827 . 1 1 77 77 ILE HG22 H 1 0.770 0.01 . 1 . . . A 77 ILE HG22 . 18046 1 828 . 1 1 77 77 ILE HG23 H 1 0.770 0.01 . 1 . . . A 77 ILE HG23 . 18046 1 829 . 1 1 77 77 ILE C C 13 176.571 0.1 . 1 . . . A 77 ILE C . 18046 1 830 . 1 1 77 77 ILE CA C 13 59.500 0.1 . 1 . . . A 77 ILE CA . 18046 1 831 . 1 1 77 77 ILE CB C 13 38.100 0.1 . 1 . . . A 77 ILE CB . 18046 1 832 . 1 1 77 77 ILE CG1 C 13 27.400 0.1 . 1 . . . A 77 ILE CG1 . 18046 1 833 . 1 1 77 77 ILE CG2 C 13 17.500 0.1 . 1 . . . A 77 ILE CG2 . 18046 1 834 . 1 1 77 77 ILE N N 15 121.906 0.1 . 1 . . . A 77 ILE N . 18046 1 835 . 1 1 78 78 ILE H H 1 8.977 0.01 . 1 . . . A 78 ILE H . 18046 1 836 . 1 1 78 78 ILE HA H 1 4.300 0.01 . 1 . . . A 78 ILE HA . 18046 1 837 . 1 1 78 78 ILE HB H 1 1.710 0.01 . 1 . . . A 78 ILE HB . 18046 1 838 . 1 1 78 78 ILE HG12 H 1 1.200 0.01 . 2 . . . A 78 ILE HG12 . 18046 1 839 . 1 1 78 78 ILE HG13 H 1 1.010 0.01 . 2 . . . A 78 ILE HG13 . 18046 1 840 . 1 1 78 78 ILE HG21 H 1 1.010 0.01 . 1 . . . A 78 ILE HG21 . 18046 1 841 . 1 1 78 78 ILE HG22 H 1 1.010 0.01 . 1 . . . A 78 ILE HG22 . 18046 1 842 . 1 1 78 78 ILE HG23 H 1 1.010 0.01 . 1 . . . A 78 ILE HG23 . 18046 1 843 . 1 1 78 78 ILE HD11 H 1 0.640 0.01 . 1 . . . A 78 ILE HD11 . 18046 1 844 . 1 1 78 78 ILE HD12 H 1 0.640 0.01 . 1 . . . A 78 ILE HD12 . 18046 1 845 . 1 1 78 78 ILE HD13 H 1 0.640 0.01 . 1 . . . A 78 ILE HD13 . 18046 1 846 . 1 1 78 78 ILE C C 13 175.471 0.1 . 1 . . . A 78 ILE C . 18046 1 847 . 1 1 78 78 ILE CA C 13 59.800 0.1 . 1 . . . A 78 ILE CA . 18046 1 848 . 1 1 78 78 ILE CB C 13 39.300 0.1 . 1 . . . A 78 ILE CB . 18046 1 849 . 1 1 78 78 ILE CG1 C 13 26.900 0.1 . 1 . . . A 78 ILE CG1 . 18046 1 850 . 1 1 78 78 ILE CG2 C 13 17.000 0.1 . 1 . . . A 78 ILE CG2 . 18046 1 851 . 1 1 78 78 ILE CD1 C 13 12.500 0.1 . 1 . . . A 78 ILE CD1 . 18046 1 852 . 1 1 78 78 ILE N N 15 130.054 0.1 . 1 . . . A 78 ILE N . 18046 1 853 . 1 1 79 79 VAL H H 1 8.872 0.01 . 1 . . . A 79 VAL H . 18046 1 854 . 1 1 79 79 VAL HA H 1 4.690 0.01 . 1 . . . A 79 VAL HA . 18046 1 855 . 1 1 79 79 VAL HB H 1 2.000 0.01 . 1 . . . A 79 VAL HB . 18046 1 856 . 1 1 79 79 VAL HG11 H 1 0.940 0.01 . 1 . . . A 79 VAL HG11 . 18046 1 857 . 1 1 79 79 VAL HG12 H 1 0.940 0.01 . 1 . . . A 79 VAL HG12 . 18046 1 858 . 1 1 79 79 VAL HG13 H 1 0.940 0.01 . 1 . . . A 79 VAL HG13 . 18046 1 859 . 1 1 79 79 VAL HG21 H 1 0.840 0.01 . 1 . . . A 79 VAL HG21 . 18046 1 860 . 1 1 79 79 VAL HG22 H 1 0.840 0.01 . 1 . . . A 79 VAL HG22 . 18046 1 861 . 1 1 79 79 VAL HG23 H 1 0.840 0.01 . 1 . . . A 79 VAL HG23 . 18046 1 862 . 1 1 79 79 VAL C C 13 176.024 0.1 . 1 . . . A 79 VAL C . 18046 1 863 . 1 1 79 79 VAL CA C 13 63.900 0.1 . 1 . . . A 79 VAL CA . 18046 1 864 . 1 1 79 79 VAL CB C 13 31.700 0.1 . 1 . . . A 79 VAL CB . 18046 1 865 . 1 1 79 79 VAL CG1 C 13 21.500 0.1 . 1 . . . A 79 VAL CG1 . 18046 1 866 . 1 1 79 79 VAL CG2 C 13 22.000 0.1 . 1 . . . A 79 VAL CG2 . 18046 1 867 . 1 1 79 79 VAL N N 15 130.072 0.1 . 1 . . . A 79 VAL N . 18046 1 868 . 1 1 80 80 VAL H H 1 9.608 0.01 . 1 . . . A 80 VAL H . 18046 1 869 . 1 1 80 80 VAL HA H 1 4.420 0.01 . 1 . . . A 80 VAL HA . 18046 1 870 . 1 1 80 80 VAL HB H 1 1.830 0.01 . 1 . . . A 80 VAL HB . 18046 1 871 . 1 1 80 80 VAL HG11 H 1 0.790 0.01 . 1 . . . A 80 VAL HG11 . 18046 1 872 . 1 1 80 80 VAL HG12 H 1 0.790 0.01 . 1 . . . A 80 VAL HG12 . 18046 1 873 . 1 1 80 80 VAL HG13 H 1 0.790 0.01 . 1 . . . A 80 VAL HG13 . 18046 1 874 . 1 1 80 80 VAL HG21 H 1 0.970 0.01 . 1 . . . A 80 VAL HG21 . 18046 1 875 . 1 1 80 80 VAL HG22 H 1 0.970 0.01 . 1 . . . A 80 VAL HG22 . 18046 1 876 . 1 1 80 80 VAL HG23 H 1 0.970 0.01 . 1 . . . A 80 VAL HG23 . 18046 1 877 . 1 1 80 80 VAL C C 13 173.028 0.1 . 1 . . . A 80 VAL C . 18046 1 878 . 1 1 80 80 VAL CA C 13 60.000 0.1 . 1 . . . A 80 VAL CA . 18046 1 879 . 1 1 80 80 VAL CB C 13 35.400 0.1 . 1 . . . A 80 VAL CB . 18046 1 880 . 1 1 80 80 VAL CG1 C 13 24.600 0.1 . 1 . . . A 80 VAL CG1 . 18046 1 881 . 1 1 80 80 VAL CG2 C 13 21.500 0.1 . 1 . . . A 80 VAL CG2 . 18046 1 882 . 1 1 80 80 VAL N N 15 129.055 0.1 . 1 . . . A 80 VAL N . 18046 1 883 . 1 1 81 81 LYS H H 1 8.441 0.01 . 1 . . . A 81 LYS H . 18046 1 884 . 1 1 81 81 LYS HA H 1 4.170 0.01 . 1 . . . A 81 LYS HA . 18046 1 885 . 1 1 81 81 LYS HB2 H 1 1.560 0.01 . 2 . . . A 81 LYS HB2 . 18046 1 886 . 1 1 81 81 LYS HB3 H 1 1.920 0.01 . 2 . . . A 81 LYS HB3 . 18046 1 887 . 1 1 81 81 LYS HG2 H 1 1.220 0.01 . 2 . . . A 81 LYS HG2 . 18046 1 888 . 1 1 81 81 LYS HG3 H 1 1.380 0.01 . 2 . . . A 81 LYS HG3 . 18046 1 889 . 1 1 81 81 LYS HD2 H 1 1.500 0.01 . 2 . . . A 81 LYS HD2 . 18046 1 890 . 1 1 81 81 LYS HD3 H 1 1.500 0.01 . 2 . . . A 81 LYS HD3 . 18046 1 891 . 1 1 81 81 LYS C C 13 175.225 0.1 . 1 . . . A 81 LYS C . 18046 1 892 . 1 1 81 81 LYS CA C 13 55.100 0.1 . 1 . . . A 81 LYS CA . 18046 1 893 . 1 1 81 81 LYS CB C 13 34.200 0.1 . 1 . . . A 81 LYS CB . 18046 1 894 . 1 1 81 81 LYS CG C 13 25.400 0.1 . 1 . . . A 81 LYS CG . 18046 1 895 . 1 1 81 81 LYS CD C 13 28.800 0.1 . 1 . . . A 81 LYS CD . 18046 1 896 . 1 1 81 81 LYS N N 15 123.854 0.1 . 1 . . . A 81 LYS N . 18046 1 897 . 1 1 82 82 GLN H H 1 6.493 0.01 . 1 . . . A 82 GLN H . 18046 1 898 . 1 1 82 82 GLN HA H 1 3.960 0.01 . 1 . . . A 82 GLN HA . 18046 1 899 . 1 1 82 82 GLN HB2 H 1 1.270 0.01 . 2 . . . A 82 GLN HB2 . 18046 1 900 . 1 1 82 82 GLN HB3 H 1 1.270 0.01 . 2 . . . A 82 GLN HB3 . 18046 1 901 . 1 1 82 82 GLN C C 13 177.016 0.1 . 1 . . . A 82 GLN C . 18046 1 902 . 1 1 82 82 GLN CA C 13 56.500 0.1 . 1 . . . A 82 GLN CA . 18046 1 903 . 1 1 82 82 GLN CB C 13 28.100 0.1 . 1 . . . A 82 GLN CB . 18046 1 904 . 1 1 82 82 GLN CG C 13 31.500 0.1 . 1 . . . A 82 GLN CG . 18046 1 905 . 1 1 82 82 GLN N N 15 121.237 0.1 . 1 . . . A 82 GLN N . 18046 1 906 . 1 1 83 83 GLY H H 1 10.072 0.01 . 1 . . . A 83 GLY H . 18046 1 907 . 1 1 83 83 GLY HA2 H 1 4.000 0.01 . 2 . . . A 83 GLY HA2 . 18046 1 908 . 1 1 83 83 GLY HA3 H 1 4.180 0.01 . 2 . . . A 83 GLY HA3 . 18046 1 909 . 1 1 83 83 GLY C C 13 174.491 0.1 . 1 . . . A 83 GLY C . 18046 1 910 . 1 1 83 83 GLY CA C 13 45.400 0.1 . 1 . . . A 83 GLY CA . 18046 1 911 . 1 1 83 83 GLY N N 15 118.629 0.1 . 1 . . . A 83 GLY N . 18046 1 912 . 1 1 84 84 PHE H H 1 8.431 0.01 . 1 . . . A 84 PHE H . 18046 1 913 . 1 1 84 84 PHE HA H 1 4.910 0.01 . 1 . . . A 84 PHE HA . 18046 1 914 . 1 1 84 84 PHE HB2 H 1 2.680 0.01 . 2 . . . A 84 PHE HB2 . 18046 1 915 . 1 1 84 84 PHE HB3 H 1 3.520 0.01 . 2 . . . A 84 PHE HB3 . 18046 1 916 . 1 1 84 84 PHE HD1 H 1 7.201 0.01 . 1 . . . A 84 PHE HD1 . 18046 1 917 . 1 1 84 84 PHE HD2 H 1 7.201 0.01 . 1 . . . A 84 PHE HD2 . 18046 1 918 . 1 1 84 84 PHE HE1 H 1 7.365 0.01 . 1 . . . A 84 PHE HE1 . 18046 1 919 . 1 1 84 84 PHE HE2 H 1 7.365 0.01 . 1 . . . A 84 PHE HE2 . 18046 1 920 . 1 1 84 84 PHE C C 13 177.056 0.1 . 1 . . . A 84 PHE C . 18046 1 921 . 1 1 84 84 PHE CA C 13 56.500 0.1 . 1 . . . A 84 PHE CA . 18046 1 922 . 1 1 84 84 PHE CB C 13 38.700 0.1 . 1 . . . A 84 PHE CB . 18046 1 923 . 1 1 84 84 PHE CD1 C 13 132.600 0.1 . 1 . . . A 84 PHE CD1 . 18046 1 924 . 1 1 84 84 PHE CD2 C 13 132.600 0.1 . 1 . . . A 84 PHE CD2 . 18046 1 925 . 1 1 84 84 PHE CE1 C 13 131.130 0.1 . 1 . . . A 84 PHE CE1 . 18046 1 926 . 1 1 84 84 PHE CE2 C 13 131.130 0.1 . 1 . . . A 84 PHE CE2 . 18046 1 927 . 1 1 84 84 PHE N N 15 120.834 0.1 . 1 . . . A 84 PHE N . 18046 1 928 . 1 1 85 85 GLU H H 1 10.207 0.01 . 1 . . . A 85 GLU H . 18046 1 929 . 1 1 85 85 GLU HA H 1 4.110 0.01 . 1 . . . A 85 GLU HA . 18046 1 930 . 1 1 85 85 GLU CA C 13 56.880 0.1 . 1 . . . A 85 GLU CA . 18046 1 931 . 1 1 85 85 GLU CB C 13 28.170 0.1 . 1 . . . A 85 GLU CB . 18046 1 932 . 1 1 85 85 GLU N N 15 125.174 0.1 . 1 . . . A 85 GLU N . 18046 1 933 . 1 1 87 87 PRO HA H 1 4.750 0.01 . 1 . . . A 87 PRO HA . 18046 1 934 . 1 1 87 87 PRO HB2 H 1 2.010 0.01 . 2 . . . A 87 PRO HB2 . 18046 1 935 . 1 1 87 87 PRO HB3 H 1 2.350 0.01 . 2 . . . A 87 PRO HB3 . 18046 1 936 . 1 1 87 87 PRO HG2 H 1 2.180 0.01 . 2 . . . A 87 PRO HG2 . 18046 1 937 . 1 1 87 87 PRO HG3 H 1 2.180 0.01 . 2 . . . A 87 PRO HG3 . 18046 1 938 . 1 1 87 87 PRO C C 13 178.401 0.1 . 1 . . . A 87 PRO C . 18046 1 939 . 1 1 87 87 PRO CA C 13 64.500 0.1 . 1 . . . A 87 PRO CA . 18046 1 940 . 1 1 87 87 PRO CB C 13 31.400 0.1 . 1 . . . A 87 PRO CB . 18046 1 941 . 1 1 87 87 PRO CG C 13 27.700 0.1 . 1 . . . A 87 PRO CG . 18046 1 942 . 1 1 88 88 THR H H 1 7.316 0.01 . 1 . . . A 88 THR H . 18046 1 943 . 1 1 88 88 THR HA H 1 4.080 0.01 . 1 . . . A 88 THR HA . 18046 1 944 . 1 1 88 88 THR HB H 1 4.560 0.01 . 1 . . . A 88 THR HB . 18046 1 945 . 1 1 88 88 THR HG21 H 1 1.500 0.01 . 1 . . . A 88 THR HG21 . 18046 1 946 . 1 1 88 88 THR HG22 H 1 1.500 0.01 . 1 . . . A 88 THR HG22 . 18046 1 947 . 1 1 88 88 THR HG23 H 1 1.500 0.01 . 1 . . . A 88 THR HG23 . 18046 1 948 . 1 1 88 88 THR C C 13 174.325 0.1 . 1 . . . A 88 THR C . 18046 1 949 . 1 1 88 88 THR CA C 13 63.200 0.1 . 1 . . . A 88 THR CA . 18046 1 950 . 1 1 88 88 THR CB C 13 68.300 0.1 . 1 . . . A 88 THR CB . 18046 1 951 . 1 1 88 88 THR CG2 C 13 24.000 0.1 . 1 . . . A 88 THR CG2 . 18046 1 952 . 1 1 88 88 THR N N 15 107.088 0.1 . 1 . . . A 88 THR N . 18046 1 953 . 1 1 89 89 PHE H H 1 7.437 0.01 . 1 . . . A 89 PHE H . 18046 1 954 . 1 1 89 89 PHE HA H 1 3.920 0.01 . 1 . . . A 89 PHE HA . 18046 1 955 . 1 1 89 89 PHE HB2 H 1 2.200 0.01 . 2 . . . A 89 PHE HB2 . 18046 1 956 . 1 1 89 89 PHE HB3 H 1 3.000 0.01 . 2 . . . A 89 PHE HB3 . 18046 1 957 . 1 1 89 89 PHE HD1 H 1 6.470 0.01 . 1 . . . A 89 PHE HD1 . 18046 1 958 . 1 1 89 89 PHE HD2 H 1 6.470 0.01 . 1 . . . A 89 PHE HD2 . 18046 1 959 . 1 1 89 89 PHE HE1 H 1 7.120 0.01 . 1 . . . A 89 PHE HE1 . 18046 1 960 . 1 1 89 89 PHE HE2 H 1 7.120 0.01 . 1 . . . A 89 PHE HE2 . 18046 1 961 . 1 1 89 89 PHE C C 13 175.661 0.1 . 1 . . . A 89 PHE C . 18046 1 962 . 1 1 89 89 PHE CA C 13 60.000 0.1 . 1 . . . A 89 PHE CA . 18046 1 963 . 1 1 89 89 PHE CB C 13 41.060 0.1 . 1 . . . A 89 PHE CB . 18046 1 964 . 1 1 89 89 PHE CD1 C 13 131.700 0.1 . 1 . . . A 89 PHE CD1 . 18046 1 965 . 1 1 89 89 PHE CD2 C 13 131.700 0.1 . 1 . . . A 89 PHE CD2 . 18046 1 966 . 1 1 89 89 PHE CE1 C 13 131.700 0.1 . 1 . . . A 89 PHE CE1 . 18046 1 967 . 1 1 89 89 PHE CE2 C 13 131.700 0.1 . 1 . . . A 89 PHE CE2 . 18046 1 968 . 1 1 89 89 PHE N N 15 119.031 0.1 . 1 . . . A 89 PHE N . 18046 1 969 . 1 1 90 90 THR H H 1 7.675 0.01 . 1 . . . A 90 THR H . 18046 1 970 . 1 1 90 90 THR HA H 1 3.210 0.01 . 1 . . . A 90 THR HA . 18046 1 971 . 1 1 90 90 THR HB H 1 3.400 0.01 . 1 . . . A 90 THR HB . 18046 1 972 . 1 1 90 90 THR HG21 H 1 -0.315 0.01 . 1 . . . A 90 THR HG21 . 18046 1 973 . 1 1 90 90 THR HG22 H 1 -0.315 0.01 . 1 . . . A 90 THR HG22 . 18046 1 974 . 1 1 90 90 THR HG23 H 1 -0.315 0.01 . 1 . . . A 90 THR HG23 . 18046 1 975 . 1 1 90 90 THR C C 13 177.340 0.1 . 1 . . . A 90 THR C . 18046 1 976 . 1 1 90 90 THR CA C 13 65.000 0.1 . 1 . . . A 90 THR CA . 18046 1 977 . 1 1 90 90 THR CB C 13 68.200 0.1 . 1 . . . A 90 THR CB . 18046 1 978 . 1 1 90 90 THR CG2 C 13 20.300 0.1 . 1 . . . A 90 THR CG2 . 18046 1 979 . 1 1 90 90 THR N N 15 107.216 0.1 . 1 . . . A 90 THR N . 18046 1 980 . 1 1 91 91 GLY H H 1 7.865 0.01 . 1 . . . A 91 GLY H . 18046 1 981 . 1 1 91 91 GLY HA2 H 1 3.920 0.01 . 2 . . . A 91 GLY HA2 . 18046 1 982 . 1 1 91 91 GLY HA3 H 1 3.620 0.01 . 2 . . . A 91 GLY HA3 . 18046 1 983 . 1 1 91 91 GLY C C 13 174.591 0.1 . 1 . . . A 91 GLY C . 18046 1 984 . 1 1 91 91 GLY CA C 13 46.300 0.1 . 1 . . . A 91 GLY CA . 18046 1 985 . 1 1 91 91 GLY N N 15 106.674 0.1 . 1 . . . A 91 GLY N . 18046 1 986 . 1 1 92 92 TRP H H 1 7.018 0.01 . 1 . . . A 92 TRP H . 18046 1 987 . 1 1 92 92 TRP HA H 1 4.490 0.01 . 1 . . . A 92 TRP HA . 18046 1 988 . 1 1 92 92 TRP HB2 H 1 3.280 0.01 . 2 . . . A 92 TRP HB2 . 18046 1 989 . 1 1 92 92 TRP HB3 H 1 2.710 0.01 . 2 . . . A 92 TRP HB3 . 18046 1 990 . 1 1 92 92 TRP HD1 H 1 7.480 0.01 . 1 . . . A 92 TRP HD1 . 18046 1 991 . 1 1 92 92 TRP HE1 H 1 10.270 0.01 . 1 . . . A 92 TRP HE1 . 18046 1 992 . 1 1 92 92 TRP HZ2 H 1 7.820 0.01 . 1 . . . A 92 TRP HZ2 . 18046 1 993 . 1 1 92 92 TRP HH2 H 1 7.450 0.01 . 1 . . . A 92 TRP HH2 . 18046 1 994 . 1 1 92 92 TRP C C 13 174.042 0.1 . 1 . . . A 92 TRP C . 18046 1 995 . 1 1 92 92 TRP CA C 13 57.470 0.1 . 1 . . . A 92 TRP CA . 18046 1 996 . 1 1 92 92 TRP CB C 13 29.630 0.1 . 1 . . . A 92 TRP CB . 18046 1 997 . 1 1 92 92 TRP CD1 C 13 129.260 0.1 . 1 . . . A 92 TRP CD1 . 18046 1 998 . 1 1 92 92 TRP CZ2 C 13 115.000 0.1 . 1 . . . A 92 TRP CZ2 . 18046 1 999 . 1 1 92 92 TRP CH2 C 13 122.120 0.1 . 1 . . . A 92 TRP CH2 . 18046 1 1000 . 1 1 92 92 TRP N N 15 117.951 0.1 . 1 . . . A 92 TRP N . 18046 1 1001 . 1 1 92 92 TRP NE1 N 15 129.250 0.1 . 1 . . . A 92 TRP NE1 . 18046 1 1002 . 1 1 93 93 PHE H H 1 7.956 0.01 . 1 . . . A 93 PHE H . 18046 1 1003 . 1 1 93 93 PHE HA H 1 4.610 0.01 . 1 . . . A 93 PHE HA . 18046 1 1004 . 1 1 93 93 PHE HB2 H 1 3.310 0.01 . 2 . . . A 93 PHE HB2 . 18046 1 1005 . 1 1 93 93 PHE HB3 H 1 3.480 0.01 . 2 . . . A 93 PHE HB3 . 18046 1 1006 . 1 1 93 93 PHE HD1 H 1 7.285 0.01 . 1 . . . A 93 PHE HD1 . 18046 1 1007 . 1 1 93 93 PHE HD2 H 1 7.285 0.01 . 1 . . . A 93 PHE HD2 . 18046 1 1008 . 1 1 93 93 PHE C C 13 175.872 0.1 . 1 . . . A 93 PHE C . 18046 1 1009 . 1 1 93 93 PHE CA C 13 56.900 0.1 . 1 . . . A 93 PHE CA . 18046 1 1010 . 1 1 93 93 PHE CB C 13 40.800 0.1 . 1 . . . A 93 PHE CB . 18046 1 1011 . 1 1 93 93 PHE CD1 C 13 132.100 0.1 . 1 . . . A 93 PHE CD1 . 18046 1 1012 . 1 1 93 93 PHE CD2 C 13 132.100 0.1 . 1 . . . A 93 PHE CD2 . 18046 1 1013 . 1 1 93 93 PHE N N 15 118.863 0.1 . 1 . . . A 93 PHE N . 18046 1 1014 . 1 1 94 94 MET H H 1 8.825 0.01 . 1 . . . A 94 MET H . 18046 1 1015 . 1 1 94 94 MET HA H 1 4.200 0.01 . 1 . . . A 94 MET HA . 18046 1 1016 . 1 1 94 94 MET HB2 H 1 2.140 0.01 . 2 . . . A 94 MET HB2 . 18046 1 1017 . 1 1 94 94 MET HB3 H 1 2.140 0.01 . 2 . . . A 94 MET HB3 . 18046 1 1018 . 1 1 94 94 MET HG2 H 1 2.660 0.01 . 2 . . . A 94 MET HG2 . 18046 1 1019 . 1 1 94 94 MET HG3 H 1 2.660 0.01 . 2 . . . A 94 MET HG3 . 18046 1 1020 . 1 1 94 94 MET C C 13 175.794 0.1 . 1 . . . A 94 MET C . 18046 1 1021 . 1 1 94 94 MET CA C 13 57.900 0.1 . 1 . . . A 94 MET CA . 18046 1 1022 . 1 1 94 94 MET CB C 13 32.300 0.1 . 1 . . . A 94 MET CB . 18046 1 1023 . 1 1 94 94 MET CG C 13 31.600 0.1 . 1 . . . A 94 MET CG . 18046 1 1024 . 1 1 94 94 MET N N 15 121.781 0.1 . 1 . . . A 94 MET N . 18046 1 1025 . 1 1 95 95 ALA H H 1 8.037 0.01 . 1 . . . A 95 ALA H . 18046 1 1026 . 1 1 95 95 ALA HA H 1 4.440 0.01 . 1 . . . A 95 ALA HA . 18046 1 1027 . 1 1 95 95 ALA HB1 H 1 1.370 0.01 . 1 . . . A 95 ALA HB1 . 18046 1 1028 . 1 1 95 95 ALA HB2 H 1 1.370 0.01 . 1 . . . A 95 ALA HB2 . 18046 1 1029 . 1 1 95 95 ALA HB3 H 1 1.370 0.01 . 1 . . . A 95 ALA HB3 . 18046 1 1030 . 1 1 95 95 ALA C C 13 175.600 0.1 . 1 . . . A 95 ALA C . 18046 1 1031 . 1 1 95 95 ALA CA C 13 51.800 0.1 . 1 . . . A 95 ALA CA . 18046 1 1032 . 1 1 95 95 ALA CB C 13 20.800 0.1 . 1 . . . A 95 ALA CB . 18046 1 1033 . 1 1 95 95 ALA N N 15 120.648 0.1 . 1 . . . A 95 ALA N . 18046 1 1034 . 1 1 96 96 TRP H H 1 8.481 0.01 . 1 . . . A 96 TRP H . 18046 1 1035 . 1 1 96 96 TRP HA H 1 4.210 0.01 . 1 . . . A 96 TRP HA . 18046 1 1036 . 1 1 96 96 TRP HB2 H 1 3.060 0.01 . 2 . . . A 96 TRP HB2 . 18046 1 1037 . 1 1 96 96 TRP HB3 H 1 3.060 0.01 . 2 . . . A 96 TRP HB3 . 18046 1 1038 . 1 1 96 96 TRP HD1 H 1 6.960 0.01 . 1 . . . A 96 TRP HD1 . 18046 1 1039 . 1 1 96 96 TRP HE1 H 1 10.510 0.01 . 1 . . . A 96 TRP HE1 . 18046 1 1040 . 1 1 96 96 TRP HE3 H 1 6.960 0.01 . 1 . . . A 96 TRP HE3 . 18046 1 1041 . 1 1 96 96 TRP HZ2 H 1 7.830 0.01 . 1 . . . A 96 TRP HZ2 . 18046 1 1042 . 1 1 96 96 TRP HZ3 H 1 5.351 0.01 . 1 . . . A 96 TRP HZ3 . 18046 1 1043 . 1 1 96 96 TRP HH2 H 1 6.995 0.01 . 1 . . . A 96 TRP HH2 . 18046 1 1044 . 1 1 96 96 TRP C C 13 174.409 0.1 . 1 . . . A 96 TRP C . 18046 1 1045 . 1 1 96 96 TRP CA C 13 57.800 0.1 . 1 . . . A 96 TRP CA . 18046 1 1046 . 1 1 96 96 TRP CB C 13 30.500 0.1 . 1 . . . A 96 TRP CB . 18046 1 1047 . 1 1 96 96 TRP CD1 C 13 126.160 0.1 . 1 . . . A 96 TRP CD1 . 18046 1 1048 . 1 1 96 96 TRP CZ2 C 13 114.900 0.1 . 1 . . . A 96 TRP CZ2 . 18046 1 1049 . 1 1 96 96 TRP CZ3 C 13 121.100 0.1 . 1 . . . A 96 TRP CZ3 . 18046 1 1050 . 1 1 96 96 TRP CH2 C 13 123.700 0.1 . 1 . . . A 96 TRP CH2 . 18046 1 1051 . 1 1 96 96 TRP N N 15 121.009 0.1 . 1 . . . A 96 TRP N . 18046 1 1052 . 1 1 96 96 TRP NE1 N 15 129.050 0.1 . 1 . . . A 96 TRP NE1 . 18046 1 1053 . 1 1 97 97 ASP H H 1 8.850 0.01 . 1 . . . A 97 ASP H . 18046 1 1054 . 1 1 97 97 ASP HA H 1 5.090 0.01 . 1 . . . A 97 ASP HA . 18046 1 1055 . 1 1 97 97 ASP HB2 H 1 2.430 0.01 . 2 . . . A 97 ASP HB2 . 18046 1 1056 . 1 1 97 97 ASP HB3 H 1 2.430 0.01 . 2 . . . A 97 ASP HB3 . 18046 1 1057 . 1 1 97 97 ASP CA C 13 49.560 0.1 . 1 . . . A 97 ASP CA . 18046 1 1058 . 1 1 97 97 ASP CB C 13 42.530 0.1 . 1 . . . A 97 ASP CB . 18046 1 1059 . 1 1 97 97 ASP N N 15 128.963 0.1 . 1 . . . A 97 ASP N . 18046 1 1060 . 1 1 98 98 PRO HA H 1 4.510 0.01 . 1 . . . A 98 PRO HA . 18046 1 1061 . 1 1 98 98 PRO HB2 H 1 2.680 0.01 . 2 . . . A 98 PRO HB2 . 18046 1 1062 . 1 1 98 98 PRO HB3 H 1 2.190 0.01 . 2 . . . A 98 PRO HB3 . 18046 1 1063 . 1 1 98 98 PRO C C 13 177.169 0.1 . 1 . . . A 98 PRO C . 18046 1 1064 . 1 1 98 98 PRO CA C 13 64.200 0.1 . 1 . . . A 98 PRO CA . 18046 1 1065 . 1 1 98 98 PRO CB C 13 32.570 0.1 . 1 . . . A 98 PRO CB . 18046 1 1066 . 1 1 98 98 PRO CG C 13 27.400 0.1 . 1 . . . A 98 PRO CG . 18046 1 1067 . 1 1 98 98 PRO CD C 13 51.400 0.1 . 1 . . . A 98 PRO CD . 18046 1 1068 . 1 1 99 99 LEU H H 1 8.372 0.01 . 1 . . . A 99 LEU H . 18046 1 1069 . 1 1 99 99 LEU HA H 1 4.530 0.01 . 1 . . . A 99 LEU HA . 18046 1 1070 . 1 1 99 99 LEU HB2 H 1 1.850 0.01 . 2 . . . A 99 LEU HB2 . 18046 1 1071 . 1 1 99 99 LEU HB3 H 1 1.670 0.01 . 2 . . . A 99 LEU HB3 . 18046 1 1072 . 1 1 99 99 LEU HD11 H 1 0.940 0.01 . 1 . . . A 99 LEU HD11 . 18046 1 1073 . 1 1 99 99 LEU HD12 H 1 0.940 0.01 . 1 . . . A 99 LEU HD12 . 18046 1 1074 . 1 1 99 99 LEU HD13 H 1 0.940 0.01 . 1 . . . A 99 LEU HD13 . 18046 1 1075 . 1 1 99 99 LEU HD21 H 1 0.940 0.01 . 1 . . . A 99 LEU HD21 . 18046 1 1076 . 1 1 99 99 LEU HD22 H 1 0.940 0.01 . 1 . . . A 99 LEU HD22 . 18046 1 1077 . 1 1 99 99 LEU HD23 H 1 0.940 0.01 . 1 . . . A 99 LEU HD23 . 18046 1 1078 . 1 1 99 99 LEU C C 13 177.338 0.1 . 1 . . . A 99 LEU C . 18046 1 1079 . 1 1 99 99 LEU CA C 13 54.550 0.1 . 1 . . . A 99 LEU CA . 18046 1 1080 . 1 1 99 99 LEU CB C 13 40.750 0.1 . 1 . . . A 99 LEU CB . 18046 1 1081 . 1 1 99 99 LEU N N 15 118.381 0.1 . 1 . . . A 99 LEU N . 18046 1 1082 . 1 1 100 100 CYS H H 1 7.052 0.01 . 1 . . . A 100 CYS H . 18046 1 1083 . 1 1 100 100 CYS HA H 1 3.610 0.01 . 1 . . . A 100 CYS HA . 18046 1 1084 . 1 1 100 100 CYS HB2 H 1 2.260 0.01 . 2 . . . A 100 CYS HB2 . 18046 1 1085 . 1 1 100 100 CYS HB3 H 1 1.200 0.01 . 2 . . . A 100 CYS HB3 . 18046 1 1086 . 1 1 100 100 CYS C C 13 174.820 0.1 . 1 . . . A 100 CYS C . 18046 1 1087 . 1 1 100 100 CYS CA C 13 61.500 0.1 . 1 . . . A 100 CYS CA . 18046 1 1088 . 1 1 100 100 CYS CB C 13 27.300 0.1 . 1 . . . A 100 CYS CB . 18046 1 1089 . 1 1 100 100 CYS N N 15 119.396 0.1 . 1 . . . A 100 CYS N . 18046 1 1090 . 1 1 101 101 TRP H H 1 7.625 0.01 . 1 . . . A 101 TRP H . 18046 1 1091 . 1 1 101 101 TRP HA H 1 4.780 0.01 . 1 . . . A 101 TRP HA . 18046 1 1092 . 1 1 101 101 TRP HB2 H 1 3.170 0.01 . 2 . . . A 101 TRP HB2 . 18046 1 1093 . 1 1 101 101 TRP HB3 H 1 3.540 0.01 . 2 . . . A 101 TRP HB3 . 18046 1 1094 . 1 1 101 101 TRP HD1 H 1 7.490 0.01 . 1 . . . A 101 TRP HD1 . 18046 1 1095 . 1 1 101 101 TRP HE1 H 1 10.460 0.01 . 1 . . . A 101 TRP HE1 . 18046 1 1096 . 1 1 101 101 TRP HZ2 H 1 7.500 0.01 . 1 . . . A 101 TRP HZ2 . 18046 1 1097 . 1 1 101 101 TRP C C 13 176.485 0.1 . 1 . . . A 101 TRP C . 18046 1 1098 . 1 1 101 101 TRP CA C 13 58.900 0.1 . 1 . . . A 101 TRP CA . 18046 1 1099 . 1 1 101 101 TRP CB C 13 28.100 0.1 . 1 . . . A 101 TRP CB . 18046 1 1100 . 1 1 101 101 TRP CD1 C 13 127.090 0.1 . 1 . . . A 101 TRP CD1 . 18046 1 1101 . 1 1 101 101 TRP CZ2 C 13 115.420 0.1 . 1 . . . A 101 TRP CZ2 . 18046 1 1102 . 1 1 101 101 TRP N N 15 115.737 0.1 . 1 . . . A 101 TRP N . 18046 1 1103 . 1 1 101 101 TRP NE1 N 15 130.300 0.1 . 1 . . . A 101 TRP NE1 . 18046 1 1104 . 1 1 102 102 SER H H 1 7.916 0.01 . 1 . . . A 102 SER H . 18046 1 1105 . 1 1 102 102 SER HA H 1 4.520 0.01 . 1 . . . A 102 SER HA . 18046 1 1106 . 1 1 102 102 SER HB2 H 1 3.990 0.01 . 2 . . . A 102 SER HB2 . 18046 1 1107 . 1 1 102 102 SER HB3 H 1 3.990 0.01 . 2 . . . A 102 SER HB3 . 18046 1 1108 . 1 1 102 102 SER C C 13 174.333 0.1 . 1 . . . A 102 SER C . 18046 1 1109 . 1 1 102 102 SER CA C 13 59.200 0.1 . 1 . . . A 102 SER CA . 18046 1 1110 . 1 1 102 102 SER CB C 13 64.100 0.1 . 1 . . . A 102 SER CB . 18046 1 1111 . 1 1 102 102 SER N N 15 115.896 0.1 . 1 . . . A 102 SER N . 18046 1 1112 . 1 1 103 103 ASP H H 1 8.450 0.01 . 1 . . . A 103 ASP H . 18046 1 1113 . 1 1 103 103 ASP HA H 1 4.660 0.01 . 1 . . . A 103 ASP HA . 18046 1 1114 . 1 1 103 103 ASP HB2 H 1 2.730 0.01 . 2 . . . A 103 ASP HB2 . 18046 1 1115 . 1 1 103 103 ASP HB3 H 1 2.730 0.01 . 2 . . . A 103 ASP HB3 . 18046 1 1116 . 1 1 103 103 ASP C C 13 176.129 0.1 . 1 . . . A 103 ASP C . 18046 1 1117 . 1 1 103 103 ASP CA C 13 54.700 0.1 . 1 . . . A 103 ASP CA . 18046 1 1118 . 1 1 103 103 ASP CB C 13 41.000 0.1 . 1 . . . A 103 ASP CB . 18046 1 1119 . 1 1 103 103 ASP N N 15 122.262 0.1 . 1 . . . A 103 ASP N . 18046 1 1120 . 1 1 104 104 ARG H H 1 8.117 0.01 . 1 . . . A 104 ARG H . 18046 1 1121 . 1 1 104 104 ARG HA H 1 4.330 0.01 . 1 . . . A 104 ARG HA . 18046 1 1122 . 1 1 104 104 ARG HB2 H 1 1.910 0.01 . 2 . . . A 104 ARG HB2 . 18046 1 1123 . 1 1 104 104 ARG HB3 H 1 1.810 0.01 . 2 . . . A 104 ARG HB3 . 18046 1 1124 . 1 1 104 104 ARG HG2 H 1 1.660 0.01 . 2 . . . A 104 ARG HG2 . 18046 1 1125 . 1 1 104 104 ARG HG3 H 1 1.650 0.01 . 2 . . . A 104 ARG HG3 . 18046 1 1126 . 1 1 104 104 ARG HD2 H 1 3.220 0.01 . 2 . . . A 104 ARG HD2 . 18046 1 1127 . 1 1 104 104 ARG HD3 H 1 3.220 0.01 . 2 . . . A 104 ARG HD3 . 18046 1 1128 . 1 1 104 104 ARG C C 13 176.283 0.1 . 1 . . . A 104 ARG C . 18046 1 1129 . 1 1 104 104 ARG CA C 13 56.200 0.1 . 1 . . . A 104 ARG CA . 18046 1 1130 . 1 1 104 104 ARG CB C 13 30.750 0.1 . 1 . . . A 104 ARG CB . 18046 1 1131 . 1 1 104 104 ARG CG C 13 27.100 0.1 . 1 . . . A 104 ARG CG . 18046 1 1132 . 1 1 104 104 ARG CD C 13 43.660 0.1 . 1 . . . A 104 ARG CD . 18046 1 1133 . 1 1 104 104 ARG N N 15 120.795 0.1 . 1 . . . A 104 ARG N . 18046 1 1134 . 1 1 105 105 LYS H H 1 8.294 0.01 . 1 . . . A 105 LYS H . 18046 1 1135 . 1 1 105 105 LYS HA H 1 4.345 0.01 . 1 . . . A 105 LYS HA . 18046 1 1136 . 1 1 105 105 LYS HB2 H 1 1.760 0.01 . 2 . . . A 105 LYS HB2 . 18046 1 1137 . 1 1 105 105 LYS HB3 H 1 1.760 0.01 . 2 . . . A 105 LYS HB3 . 18046 1 1138 . 1 1 105 105 LYS HG2 H 1 1.390 0.01 . 2 . . . A 105 LYS HG2 . 18046 1 1139 . 1 1 105 105 LYS HG3 H 1 1.390 0.01 . 2 . . . A 105 LYS HG3 . 18046 1 1140 . 1 1 105 105 LYS HD2 H 1 1.660 0.01 . 2 . . . A 105 LYS HD2 . 18046 1 1141 . 1 1 105 105 LYS HD3 H 1 1.660 0.01 . 2 . . . A 105 LYS HD3 . 18046 1 1142 . 1 1 105 105 LYS HE2 H 1 3.010 0.01 . 2 . . . A 105 LYS HE2 . 18046 1 1143 . 1 1 105 105 LYS HE3 H 1 3.010 0.01 . 2 . . . A 105 LYS HE3 . 18046 1 1144 . 1 1 105 105 LYS C C 13 176.284 0.1 . 1 . . . A 105 LYS C . 18046 1 1145 . 1 1 105 105 LYS CA C 13 56.300 0.1 . 1 . . . A 105 LYS CA . 18046 1 1146 . 1 1 105 105 LYS CB C 13 33.100 0.1 . 1 . . . A 105 LYS CB . 18046 1 1147 . 1 1 105 105 LYS CG C 13 24.800 0.1 . 1 . . . A 105 LYS CG . 18046 1 1148 . 1 1 105 105 LYS CD C 13 29.050 0.1 . 1 . . . A 105 LYS CD . 18046 1 1149 . 1 1 105 105 LYS CE C 13 42.400 0.1 . 1 . . . A 105 LYS CE . 18046 1 1150 . 1 1 105 105 LYS N N 15 122.131 0.1 . 1 . . . A 105 LYS N . 18046 1 1151 . 1 1 106 106 SER H H 1 8.235 0.01 . 1 . . . A 106 SER H . 18046 1 1152 . 1 1 106 106 SER HA H 1 4.470 0.01 . 1 . . . A 106 SER HA . 18046 1 1153 . 1 1 106 106 SER HB2 H 1 3.850 0.01 . 2 . . . A 106 SER HB2 . 18046 1 1154 . 1 1 106 106 SER HB3 H 1 3.840 0.01 . 2 . . . A 106 SER HB3 . 18046 1 1155 . 1 1 106 106 SER CA C 13 58.300 0.1 . 1 . . . A 106 SER CA . 18046 1 1156 . 1 1 106 106 SER CB C 13 64.200 0.1 . 1 . . . A 106 SER CB . 18046 1 1157 . 1 1 106 106 SER N N 15 116.993 0.1 . 1 . . . A 106 SER N . 18046 1 1158 . 1 1 107 107 TYR H H 1 7.755 0.01 . 1 . . . A 107 TYR H . 18046 1 1159 . 1 1 107 107 TYR HA H 1 4.414 0.01 . 1 . . . A 107 TYR HA . 18046 1 1160 . 1 1 107 107 TYR CA C 13 59.200 0.1 . 1 . . . A 107 TYR CA . 18046 1 1161 . 1 1 107 107 TYR N N 15 126.603 0.1 . 1 . . . A 107 TYR N . 18046 1 stop_ save_