data_4792 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4792 _Entry.Title ; Backbone NMR Assignment and Secondary Structure of the Dimeric ParD Protein ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-07-21 _Entry.Accession_date 2000-07-21 _Entry.Last_release_date 2002-04-04 _Entry.Original_release_date 2002-04-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Monika Oberer . . . 4792 2 Stefan Prytulla . . . 4792 3 Walter Keller . . . 4792 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4792 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 446 4792 '13C chemical shifts' 321 4792 '15N chemical shifts' 89 4792 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-04-04 2000-07-21 original author . 4792 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4792 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21609805 _Citation.DOI . _Citation.PubMed_ID 11743881 _Citation.Full_citation . _Citation.Title ; The Anti-toxin ParD of Plasmid RK2 Consists of two Structurally Distinct Moieties and Belongs to the Ribbon-helix-helix Family of DNA-binding Proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 361 _Citation.Journal_issue 'Pt 1' _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 41 _Citation.Page_last 47 _Citation.Year 2002 _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 Monika Oberer . . . 4792 1 2 Klaus Zangger . . . 4792 1 3 Stefan Prytulla . . . 4792 1 4 Walter Keller . . . 4792 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'plasmid addiction system' 4792 1 antitoxin 4792 1 RK2/RP4 4792 1 autoregulation 4792 1 NMR 4792 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4792 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Ch. Bartels, T.-H. Xia, M. Billeter, P. G?ntert and K. W?thrich (1995) The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomolecular NMR 5, 1-10 ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ParD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ParD _Assembly.Entry_ID 4792 _Assembly.ID 1 _Assembly.Name 'ParD dimer' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4792 1 stop_ 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 'ParD subunit 1' 1 $ParD . . . native . . 1 . . 4792 1 2 'ParD subunit 2' 1 $ParD . . . native . . 1 . . 4792 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ParD dimer' system 4792 1 ParD abbreviation 4792 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID antitoxin 4792 1 'plasmid stabilization' 4792 1 DNA-binding 4792 1 autoregulation 4792 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ParD _Entity.Sf_category entity _Entity.Sf_framecode ParD _Entity.Entry_ID 4792 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ParD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSRLTIDMTDQQHQSLKALA ALQGKTIKQYALERLFPGDA DADQAWQELKTMLGNRINDG LAGKVSTKSVGEILDEELSG DRA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9103.18 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2AN7 . "Solution Structure Of The Bacterial Antidote Pard" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 2 no EMBL CAE54490 . "plasmid stabilisation protein ParD [Cloning vector pMR10]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 3 no EMBL CAG30890 . "ParD protein [uncultured bacterium]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 4 no EMBL CAK12703 . "rD antitoxin protein [Pseudomonas aeruginosa]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 5 no GB AAA26418 . "parD [Plasmid RP4]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 6 no GB AAA91498 . "putative [Escherichia coli]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 7 no GB AAA92774 . "parD [Plasmid RK2]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 8 no GB AAA98334 . "ParD [Xanthomonas sp. W17]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 9 no GB AAB67690 . "ParD [Cloning vector pJB321]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 10 no PIR A47048 . "plasmid stabilization protein ParD - plasmid RK2" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 11 no REF WP_011205807 . "MULTISPECIES: ParD protein [Gammaproteobacteria]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 12 no REF WP_032072691 . "ParD [uncultured bacterium]" . . . . . 100.00 94 100.00 100.00 4.53e-51 . . . . 4792 1 13 no REF YP_006941366 . "ParD protein [uncultured bacterium]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 14 no REF YP_006941448 . "Protein parD [uncultured bacterium]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 15 no REF YP_006941534 . "ParD protein [uncultured bacterium]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 16 no SP P22995 . "RecName: Full=Antitoxin ParD [Escherichia coli]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 17 no TPE CAJ85710 . "TPA: ParD antitoxin protein [Birmingham IncP-alpha plasmid]" . . . . . 100.00 83 100.00 100.00 1.77e-51 . . . . 4792 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ParD common 4792 1 ParD abbreviation 4792 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 4792 1 2 . SER . 4792 1 3 . ARG . 4792 1 4 . LEU . 4792 1 5 . THR . 4792 1 6 . ILE . 4792 1 7 . ASP . 4792 1 8 . MET . 4792 1 9 . THR . 4792 1 10 . ASP . 4792 1 11 . GLN . 4792 1 12 . GLN . 4792 1 13 . HIS . 4792 1 14 . GLN . 4792 1 15 . SER . 4792 1 16 . LEU . 4792 1 17 . LYS . 4792 1 18 . ALA . 4792 1 19 . LEU . 4792 1 20 . ALA . 4792 1 21 . ALA . 4792 1 22 . LEU . 4792 1 23 . GLN . 4792 1 24 . GLY . 4792 1 25 . LYS . 4792 1 26 . THR . 4792 1 27 . ILE . 4792 1 28 . LYS . 4792 1 29 . GLN . 4792 1 30 . TYR . 4792 1 31 . ALA . 4792 1 32 . LEU . 4792 1 33 . GLU . 4792 1 34 . ARG . 4792 1 35 . LEU . 4792 1 36 . PHE . 4792 1 37 . PRO . 4792 1 38 . GLY . 4792 1 39 . ASP . 4792 1 40 . ALA . 4792 1 41 . ASP . 4792 1 42 . ALA . 4792 1 43 . ASP . 4792 1 44 . GLN . 4792 1 45 . ALA . 4792 1 46 . TRP . 4792 1 47 . GLN . 4792 1 48 . GLU . 4792 1 49 . LEU . 4792 1 50 . LYS . 4792 1 51 . THR . 4792 1 52 . MET . 4792 1 53 . LEU . 4792 1 54 . GLY . 4792 1 55 . ASN . 4792 1 56 . ARG . 4792 1 57 . ILE . 4792 1 58 . ASN . 4792 1 59 . ASP . 4792 1 60 . GLY . 4792 1 61 . LEU . 4792 1 62 . ALA . 4792 1 63 . GLY . 4792 1 64 . LYS . 4792 1 65 . VAL . 4792 1 66 . SER . 4792 1 67 . THR . 4792 1 68 . LYS . 4792 1 69 . SER . 4792 1 70 . VAL . 4792 1 71 . GLY . 4792 1 72 . GLU . 4792 1 73 . ILE . 4792 1 74 . LEU . 4792 1 75 . ASP . 4792 1 76 . GLU . 4792 1 77 . GLU . 4792 1 78 . LEU . 4792 1 79 . SER . 4792 1 80 . GLY . 4792 1 81 . ASP . 4792 1 82 . ARG . 4792 1 83 . ALA . 4792 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4792 1 . SER 2 2 4792 1 . ARG 3 3 4792 1 . LEU 4 4 4792 1 . THR 5 5 4792 1 . ILE 6 6 4792 1 . ASP 7 7 4792 1 . MET 8 8 4792 1 . THR 9 9 4792 1 . ASP 10 10 4792 1 . GLN 11 11 4792 1 . GLN 12 12 4792 1 . HIS 13 13 4792 1 . GLN 14 14 4792 1 . SER 15 15 4792 1 . LEU 16 16 4792 1 . LYS 17 17 4792 1 . ALA 18 18 4792 1 . LEU 19 19 4792 1 . ALA 20 20 4792 1 . ALA 21 21 4792 1 . LEU 22 22 4792 1 . GLN 23 23 4792 1 . GLY 24 24 4792 1 . LYS 25 25 4792 1 . THR 26 26 4792 1 . ILE 27 27 4792 1 . LYS 28 28 4792 1 . GLN 29 29 4792 1 . TYR 30 30 4792 1 . ALA 31 31 4792 1 . LEU 32 32 4792 1 . GLU 33 33 4792 1 . ARG 34 34 4792 1 . LEU 35 35 4792 1 . PHE 36 36 4792 1 . PRO 37 37 4792 1 . GLY 38 38 4792 1 . ASP 39 39 4792 1 . ALA 40 40 4792 1 . ASP 41 41 4792 1 . ALA 42 42 4792 1 . ASP 43 43 4792 1 . GLN 44 44 4792 1 . ALA 45 45 4792 1 . TRP 46 46 4792 1 . GLN 47 47 4792 1 . GLU 48 48 4792 1 . LEU 49 49 4792 1 . LYS 50 50 4792 1 . THR 51 51 4792 1 . MET 52 52 4792 1 . LEU 53 53 4792 1 . GLY 54 54 4792 1 . ASN 55 55 4792 1 . ARG 56 56 4792 1 . ILE 57 57 4792 1 . ASN 58 58 4792 1 . ASP 59 59 4792 1 . GLY 60 60 4792 1 . LEU 61 61 4792 1 . ALA 62 62 4792 1 . GLY 63 63 4792 1 . LYS 64 64 4792 1 . VAL 65 65 4792 1 . SER 66 66 4792 1 . THR 67 67 4792 1 . LYS 68 68 4792 1 . SER 69 69 4792 1 . VAL 70 70 4792 1 . GLY 71 71 4792 1 . GLU 72 72 4792 1 . ILE 73 73 4792 1 . LEU 74 74 4792 1 . ASP 75 75 4792 1 . GLU 76 76 4792 1 . GLU 77 77 4792 1 . LEU 78 78 4792 1 . SER 79 79 4792 1 . GLY 80 80 4792 1 . ASP 81 81 4792 1 . ARG 82 82 4792 1 . ALA 83 83 4792 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 4792 _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 $ParD . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . RP4/RK2 . parD . . . . 4792 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 4792 _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 $ParD . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . plasmid . . pRR136-6 . . . ; Protein is encoded on the broad-host range plasmid RP4/RK2; Plasmid is transmitted to a wide range of gram-negative bacteria; T7 promotor, heat inducible ; . . 4792 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4792 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Degradation of the sample was observed after prolonged measurement' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 ParD '[U-98% 13C; U-98% 15N]' . . 1 $ParD . . 0.6 . . mM . . . . 4792 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4792 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 ParD '[U-98% 15N]' . . 1 $ParD . . 0.5 . . mM . . . . 4792 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4792 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 ParD . . . 1 $ParD . . 0.5 . . mM . . . . 4792 3 stop_ save_ ####################### # Sample conditions # ####################### save_Cond1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond1 _Sample_condition_list.Entry_ID 4792 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . n/a 4792 1 temperature 306 . K 4792 1 'ionic strength' 0.11 . M 4792 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4792 _Software.ID 1 _Software.Name XEASY _Software.Version 1.3 _Software.Details . loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4792 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4792 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity INOVA' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4792 _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 NMR_spectrometer Varian 'Unity INOVA' . 600 . . . 4792 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 4792 _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 1H15N HSQC' . . . . . . . . . . . . . . . . 1 $Cond1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4792 1 2 '2D NOESY' . . . . . . . . . . . . . . . . 1 $Cond1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4792 1 3 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $Cond1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4792 1 4 '3D 15N NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $Cond1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4792 1 5 '3D 15N TOCSY-HSQC' . . . . . . . . . . . . . . . . 1 $Cond1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4792 1 6 '3D HNCO' . . . . . . . . . . . . . . . . 1 $Cond1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4792 1 7 '3D HN(CO)CA' . . . . . . . . . . . . . . . . 1 $Cond1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4792 1 8 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . 1 $Cond1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4792 1 9 '3D HNCACB' . . . . . . . . . . . . . . . . 1 $Cond1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4792 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4792 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $XEASY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4792 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $XEASY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4792 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $XEASY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4792 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $XEASY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4792 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 15N TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $XEASY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4792 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $XEASY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4792 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HN(CO)CA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $XEASY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4792 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $XEASY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4792 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $XEASY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4792 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4792 1 C 13 TMS 'methyl protons' . . . . ppm 0.0 . indirect . . . . . . . . . . 4792 1 N 15 TMS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329144 . . . . . . . . . 4792 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4792 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 1H15N HSQC' . . . 4792 1 2 '2D NOESY' . . . 4792 1 3 '2D TOCSY' . . . 4792 1 4 '3D 15N NOESY-HSQC' . . . 4792 1 5 '3D 15N TOCSY-HSQC' . . . 4792 1 6 '3D HNCO' . . . 4792 1 7 '3D HN(CO)CA' . . . 4792 1 8 '3D CBCA(CO)NH' . . . 4792 1 9 '3D HNCACB' . . . 4792 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 4 4 LEU N N 15 127.041 0.022 . 1 . . . . . . . . 4792 1 2 . 1 1 4 4 LEU H H 1 8.842 0.008 . 1 . . . . . . . . 4792 1 3 . 1 1 4 4 LEU CA C 13 54.161 0.046 . 1 . . . . . . . . 4792 1 4 . 1 1 4 4 LEU HA H 1 4.711 0 . 1 . . . . . . . . 4792 1 5 . 1 1 4 4 LEU CB C 13 45.779 0.092 . 1 . . . . . . . . 4792 1 6 . 1 1 4 4 LEU HB2 H 1 1.756 0 . 1 . . . . . . . . 4792 1 7 . 1 1 4 4 LEU CG C 13 24.1 0 . 1 . . . . . . . . 4792 1 8 . 1 1 4 4 LEU HG H 1 1.314 0 . 1 . . . . . . . . 4792 1 9 . 1 1 4 4 LEU CD1 C 13 26.545 0 . 1 . . . . . . . . 4792 1 10 . 1 1 4 4 LEU HD11 H 1 0.906 0 . 1 . . . . . . . . 4792 1 11 . 1 1 4 4 LEU HD12 H 1 0.906 0 . 1 . . . . . . . . 4792 1 12 . 1 1 4 4 LEU HD13 H 1 0.906 0 . 1 . . . . . . . . 4792 1 13 . 1 1 4 4 LEU CD2 C 13 23.876 0 . 1 . . . . . . . . 4792 1 14 . 1 1 4 4 LEU HD21 H 1 0.703 0 . 1 . . . . . . . . 4792 1 15 . 1 1 4 4 LEU HD22 H 1 0.703 0 . 1 . . . . . . . . 4792 1 16 . 1 1 4 4 LEU HD23 H 1 0.703 0 . 1 . . . . . . . . 4792 1 17 . 1 1 4 4 LEU C C 13 177.484 0.007 . 1 . . . . . . . . 4792 1 18 . 1 1 5 5 THR N N 15 122.817 0.01 . 1 . . . . . . . . 4792 1 19 . 1 1 5 5 THR H H 1 8.641 0.001 . 1 . . . . . . . . 4792 1 20 . 1 1 5 5 THR CA C 13 61.746 0.108 . 1 . . . . . . . . 4792 1 21 . 1 1 5 5 THR HA H 1 5.168 0 . 1 . . . . . . . . 4792 1 22 . 1 1 5 5 THR CB C 13 70.489 0.04 . 1 . . . . . . . . 4792 1 23 . 1 1 5 5 THR HB H 1 3.862 0 . 1 . . . . . . . . 4792 1 24 . 1 1 5 5 THR CG2 C 13 22.292 0 . 1 . . . . . . . . 4792 1 25 . 1 1 5 5 THR HG21 H 1 1.045 0 . 1 . . . . . . . . 4792 1 26 . 1 1 5 5 THR HG22 H 1 1.045 0 . 1 . . . . . . . . 4792 1 27 . 1 1 5 5 THR HG23 H 1 1.045 0 . 1 . . . . . . . . 4792 1 28 . 1 1 5 5 THR C C 13 178.312 0.002 . 1 . . . . . . . . 4792 1 29 . 1 1 6 6 ILE N N 15 125.161 0.022 . 1 . . . . . . . . 4792 1 30 . 1 1 6 6 ILE H H 1 9.117 0.005 . 1 . . . . . . . . 4792 1 31 . 1 1 6 6 ILE CA C 13 60.189 0.078 . 1 . . . . . . . . 4792 1 32 . 1 1 6 6 ILE HA H 1 4.325 0 . 1 . . . . . . . . 4792 1 33 . 1 1 6 6 ILE CB C 13 41.522 0.099 . 1 . . . . . . . . 4792 1 34 . 1 1 6 6 ILE HB H 1 1.776 0 . 1 . . . . . . . . 4792 1 35 . 1 1 6 6 ILE CG1 C 13 27.2 0 . 1 . . . . . . . . 4792 1 36 . 1 1 6 6 ILE HG12 H 1 0.884 0 . 1 . . . . . . . . 4792 1 37 . 1 1 6 6 ILE CG2 C 13 18.455 0 . 1 . . . . . . . . 4792 1 38 . 1 1 6 6 ILE HG21 H 1 0.907 0 . 1 . . . . . . . . 4792 1 39 . 1 1 6 6 ILE HG22 H 1 0.907 0 . 1 . . . . . . . . 4792 1 40 . 1 1 6 6 ILE HG23 H 1 0.907 0 . 1 . . . . . . . . 4792 1 41 . 1 1 6 6 ILE CD1 C 13 13.868 0 . 1 . . . . . . . . 4792 1 42 . 1 1 6 6 ILE HD11 H 1 0.698 0 . 1 . . . . . . . . 4792 1 43 . 1 1 6 6 ILE HD12 H 1 0.698 0 . 1 . . . . . . . . 4792 1 44 . 1 1 6 6 ILE HD13 H 1 0.698 0 . 1 . . . . . . . . 4792 1 45 . 1 1 6 6 ILE C C 13 177.75 0.009 . 1 . . . . . . . . 4792 1 46 . 1 1 7 7 ASP N N 15 127.191 0.019 . 1 . . . . . . . . 4792 1 47 . 1 1 7 7 ASP H H 1 8.398 0.004 . 1 . . . . . . . . 4792 1 48 . 1 1 7 7 ASP CA C 13 54.881 0.09 . 1 . . . . . . . . 4792 1 49 . 1 1 7 7 ASP HA H 1 5.16 0 . 1 . . . . . . . . 4792 1 50 . 1 1 7 7 ASP CB C 13 42.85 0.061 . 1 . . . . . . . . 4792 1 51 . 1 1 7 7 ASP HB2 H 1 2.608 0 . 2 . . . . . . . . 4792 1 52 . 1 1 7 7 ASP HB3 H 1 2.475 0 . 2 . . . . . . . . 4792 1 53 . 1 1 7 7 ASP C C 13 177.246 0.004 . 1 . . . . . . . . 4792 1 54 . 1 1 8 8 MET N N 15 119.271 0.004 . 1 . . . . . . . . 4792 1 55 . 1 1 8 8 MET H H 1 8.51 0.02 . 1 . . . . . . . . 4792 1 56 . 1 1 8 8 MET CA C 13 54.861 0.1 . 1 . . . . . . . . 4792 1 57 . 1 1 8 8 MET HA H 1 4.915 0 . 1 . . . . . . . . 4792 1 58 . 1 1 8 8 MET CB C 13 36.368 0 . 1 . . . . . . . . 4792 1 59 . 1 1 8 8 MET HB2 H 1 2.367 0 . 1 . . . . . . . . 4792 1 60 . 1 1 8 8 MET CG C 13 31.465 0 . 1 . . . . . . . . 4792 1 61 . 1 1 8 8 MET HG2 H 1 2.571 0 . 1 . . . . . . . . 4792 1 62 . 1 1 8 8 MET HE1 H 1 2.165 0 . 1 . . . . . . . . 4792 1 63 . 1 1 8 8 MET HE2 H 1 2.165 0 . 1 . . . . . . . . 4792 1 64 . 1 1 8 8 MET HE3 H 1 2.165 0 . 1 . . . . . . . . 4792 1 65 . 1 1 8 8 MET C C 13 176.323 0.007 . 1 . . . . . . . . 4792 1 66 . 1 1 9 9 THR N N 15 112.615 0.016 . 1 . . . . . . . . 4792 1 67 . 1 1 9 9 THR H H 1 8.883 0.007 . 1 . . . . . . . . 4792 1 68 . 1 1 9 9 THR CA C 13 61.544 0.226 . 1 . . . . . . . . 4792 1 69 . 1 1 9 9 THR HA H 1 4.524 0 . 1 . . . . . . . . 4792 1 70 . 1 1 9 9 THR CB C 13 71.316 0 . 1 . . . . . . . . 4792 1 71 . 1 1 9 9 THR HB H 1 4.28 0 . 1 . . . . . . . . 4792 1 72 . 1 1 9 9 THR CG2 C 13 61.67 0 . 1 . . . . . . . . 4792 1 73 . 1 1 9 9 THR HG21 H 1 1.267 0 . 1 . . . . . . . . 4792 1 74 . 1 1 9 9 THR HG22 H 1 1.267 0 . 1 . . . . . . . . 4792 1 75 . 1 1 9 9 THR HG23 H 1 1.267 0 . 1 . . . . . . . . 4792 1 76 . 1 1 9 9 THR C C 13 176.357 0.003 . 1 . . . . . . . . 4792 1 77 . 1 1 10 10 ASP N N 15 121.69 0.007 . 1 . . . . . . . . 4792 1 78 . 1 1 10 10 ASP H H 1 9 0.012 . 1 . . . . . . . . 4792 1 79 . 1 1 10 10 ASP CA C 13 58.385 0.076 . 1 . . . . . . . . 4792 1 80 . 1 1 10 10 ASP HA H 1 4.711 0 . 1 . . . . . . . . 4792 1 81 . 1 1 10 10 ASP CB C 13 40.466 0 . 1 . . . . . . . . 4792 1 82 . 1 1 10 10 ASP HB2 H 1 2.694 0 . 1 . . . . . . . . 4792 1 83 . 1 1 10 10 ASP C C 13 173.342 0.022 . 1 . . . . . . . . 4792 1 84 . 1 1 11 11 GLN N N 15 118.824 0.01 . 1 . . . . . . . . 4792 1 85 . 1 1 11 11 GLN H H 1 8.474 0.006 . 1 . . . . . . . . 4792 1 86 . 1 1 11 11 GLN CA C 13 59.971 0.063 . 1 . . . . . . . . 4792 1 87 . 1 1 11 11 GLN HA H 1 3.981 0 . 1 . . . . . . . . 4792 1 88 . 1 1 11 11 GLN CB C 13 28.658 0.173 . 1 . . . . . . . . 4792 1 89 . 1 1 11 11 GLN HB2 H 1 1.94 0 . 2 . . . . . . . . 4792 1 90 . 1 1 11 11 GLN HB3 H 1 2.10 0 . 2 . . . . . . . . 4792 1 91 . 1 1 11 11 GLN CG C 13 34.551 0 . 1 . . . . . . . . 4792 1 92 . 1 1 11 11 GLN HG2 H 1 2.37 0 . 1 . . . . . . . . 4792 1 93 . 1 1 11 11 GLN CD C 13 171.82 0 . 1 . . . . . . . . 4792 1 94 . 1 1 11 11 GLN NE2 N 15 112.34 0 . 1 . . . . . . . . 4792 1 95 . 1 1 11 11 GLN HE21 H 1 6.877 0 . 2 . . . . . . . . 4792 1 96 . 1 1 11 11 GLN HE22 H 1 7.456 0 . 2 . . . . . . . . 4792 1 97 . 1 1 11 11 GLN C C 13 172.804 0 . 1 . . . . . . . . 4792 1 98 . 1 1 12 12 GLN N N 15 121.062 0.011 . 1 . . . . . . . . 4792 1 99 . 1 1 12 12 GLN H H 1 7.855 0.005 . 1 . . . . . . . . 4792 1 100 . 1 1 12 12 GLN CA C 13 59.537 0.024 . 1 . . . . . . . . 4792 1 101 . 1 1 12 12 GLN HA H 1 3.775 0 . 1 . . . . . . . . 4792 1 102 . 1 1 12 12 GLN CB C 13 28.599 0 . 1 . . . . . . . . 4792 1 103 . 1 1 12 12 GLN HB2 H 1 2.29 0 . 1 . . . . . . . . 4792 1 104 . 1 1 12 12 GLN CG C 13 33.133 0 . 1 . . . . . . . . 4792 1 105 . 1 1 12 12 GLN HG2 H 1 2.192 0 . 1 . . . . . . . . 4792 1 106 . 1 1 12 12 GLN NE2 N 15 109.89 0 . 1 . . . . . . . . 4792 1 107 . 1 1 12 12 GLN HE21 H 1 6.37 0 . 2 . . . . . . . . 4792 1 108 . 1 1 12 12 GLN HE22 H 1 6.99 0 . 2 . . . . . . . . 4792 1 109 . 1 1 12 12 GLN C C 13 174.27 0.02 . 1 . . . . . . . . 4792 1 110 . 1 1 13 13 HIS N N 15 119.983 0.011 . 1 . . . . . . . . 4792 1 111 . 1 1 13 13 HIS H H 1 8.487 0.005 . 1 . . . . . . . . 4792 1 112 . 1 1 13 13 HIS CA C 13 60.529 0.086 . 1 . . . . . . . . 4792 1 113 . 1 1 13 13 HIS HA H 1 4.314 0 . 1 . . . . . . . . 4792 1 114 . 1 1 13 13 HIS CB C 13 31.375 0.25 . 1 . . . . . . . . 4792 1 115 . 1 1 13 13 HIS HB2 H 1 3.396 0 . 2 . . . . . . . . 4792 1 116 . 1 1 13 13 HIS HB3 H 1 3.056 0 . 2 . . . . . . . . 4792 1 117 . 1 1 13 13 HIS HD2 H 1 7.856 0 . 1 . . . . . . . . 4792 1 118 . 1 1 13 13 HIS C C 13 174.459 0.021 . 1 . . . . . . . . 4792 1 119 . 1 1 14 14 GLN N N 15 117.194 0.017 . 1 . . . . . . . . 4792 1 120 . 1 1 14 14 GLN H H 1 8.509 0.002 . 1 . . . . . . . . 4792 1 121 . 1 1 14 14 GLN CA C 13 59.239 0.114 . 1 . . . . . . . . 4792 1 122 . 1 1 14 14 GLN HA H 1 4.39 0 . 1 . . . . . . . . 4792 1 123 . 1 1 14 14 GLN CB C 13 28.632 0.057 . 1 . . . . . . . . 4792 1 124 . 1 1 14 14 GLN HB2 H 1 2.06 0 . 2 . . . . . . . . 4792 1 125 . 1 1 14 14 GLN HB3 H 1 2.021 0 . 2 . . . . . . . . 4792 1 126 . 1 1 14 14 GLN CG C 13 34.051 0 . 1 . . . . . . . . 4792 1 127 . 1 1 14 14 GLN HG2 H 1 2.5 0 . 1 . . . . . . . . 4792 1 128 . 1 1 14 14 GLN CD C 13 172.05 0 . 1 . . . . . . . . 4792 1 129 . 1 1 14 14 GLN NE2 N 15 111.69 0 . 1 . . . . . . . . 4792 1 130 . 1 1 14 14 GLN HE21 H 1 6.82 0.001 . 2 . . . . . . . . 4792 1 131 . 1 1 14 14 GLN HE22 H 1 7.431 0 . 2 . . . . . . . . 4792 1 132 . 1 1 14 14 GLN C C 13 172.711 0.011 . 1 . . . . . . . . 4792 1 133 . 1 1 15 15 SER N N 15 116.394 0.011 . 1 . . . . . . . . 4792 1 134 . 1 1 15 15 SER H H 1 8.198 0.012 . 1 . . . . . . . . 4792 1 135 . 1 1 15 15 SER CA C 13 62.645 0.045 . 1 . . . . . . . . 4792 1 136 . 1 1 15 15 SER HA H 1 4.479 0 . 1 . . . . . . . . 4792 1 137 . 1 1 15 15 SER CB C 13 64.414 0 . 1 . . . . . . . . 4792 1 138 . 1 1 15 15 SER HB2 H 1 3.946 0 . 1 . . . . . . . . 4792 1 139 . 1 1 15 15 SER C C 13 176.263 0.007 . 1 . . . . . . . . 4792 1 140 . 1 1 16 16 LEU N N 15 122.576 0.014 . 1 . . . . . . . . 4792 1 141 . 1 1 16 16 LEU H H 1 8.368 0.01 . 1 . . . . . . . . 4792 1 142 . 1 1 16 16 LEU CA C 13 58.353 0.099 . 1 . . . . . . . . 4792 1 143 . 1 1 16 16 LEU HA H 1 3.973 0 . 1 . . . . . . . . 4792 1 144 . 1 1 16 16 LEU CB C 13 42.515 0.079 . 1 . . . . . . . . 4792 1 145 . 1 1 16 16 LEU HB2 H 1 1.896 0 . 1 . . . . . . . . 4792 1 146 . 1 1 16 16 LEU CG C 13 27.26 0 . 1 . . . . . . . . 4792 1 147 . 1 1 16 16 LEU HG H 1 1.772 0 . 1 . . . . . . . . 4792 1 148 . 1 1 16 16 LEU CD1 C 13 25.961 0 . 1 . . . . . . . . 4792 1 149 . 1 1 16 16 LEU HD11 H 1 0.867 0 . 2 . . . . . . . . 4792 1 150 . 1 1 16 16 LEU HD12 H 1 0.867 0 . 2 . . . . . . . . 4792 1 151 . 1 1 16 16 LEU HD13 H 1 0.867 0 . 2 . . . . . . . . 4792 1 152 . 1 1 16 16 LEU HD21 H 1 0.928 0 . 2 . . . . . . . . 4792 1 153 . 1 1 16 16 LEU HD22 H 1 0.928 0 . 2 . . . . . . . . 4792 1 154 . 1 1 16 16 LEU HD23 H 1 0.928 0 . 2 . . . . . . . . 4792 1 155 . 1 1 16 16 LEU C C 13 174.034 0.026 . 1 . . . . . . . . 4792 1 156 . 1 1 17 17 LYS N N 15 117.363 0.01 . 1 . . . . . . . . 4792 1 157 . 1 1 17 17 LYS H H 1 8.225 0.009 . 1 . . . . . . . . 4792 1 158 . 1 1 17 17 LYS CA C 13 60.426 0.057 . 1 . . . . . . . . 4792 1 159 . 1 1 17 17 LYS HA H 1 3.686 0 . 1 . . . . . . . . 4792 1 160 . 1 1 17 17 LYS CB C 13 33.084 0.051 . 1 . . . . . . . . 4792 1 161 . 1 1 17 17 LYS HB2 H 1 1.863 0 . 2 . . . . . . . . 4792 1 162 . 1 1 17 17 LYS HB3 H 1 1.769 0 . 2 . . . . . . . . 4792 1 163 . 1 1 17 17 LYS CG C 13 25.377 0 . 1 . . . . . . . . 4792 1 164 . 1 1 17 17 LYS HG2 H 1 1.527 0 . 1 . . . . . . . . 4792 1 165 . 1 1 17 17 LYS CD C 13 29.964 0 . 1 . . . . . . . . 4792 1 166 . 1 1 17 17 LYS CE C 13 41.973 0 . 1 . . . . . . . . 4792 1 167 . 1 1 17 17 LYS HE2 H 1 2.812 0 . 1 . . . . . . . . 4792 1 168 . 1 1 17 17 LYS C C 13 172.949 0.001 . 1 . . . . . . . . 4792 1 169 . 1 1 18 18 ALA N N 15 121.275 0.01 . 1 . . . . . . . . 4792 1 170 . 1 1 18 18 ALA H H 1 7.761 0.001 . 1 . . . . . . . . 4792 1 171 . 1 1 18 18 ALA CA C 13 55.309 0.131 . 1 . . . . . . . . 4792 1 172 . 1 1 18 18 ALA HA H 1 4.116 0 . 1 . . . . . . . . 4792 1 173 . 1 1 18 18 ALA CB C 13 18.906 0.086 . 1 . . . . . . . . 4792 1 174 . 1 1 18 18 ALA HB1 H 1 1.513 0 . 1 . . . . . . . . 4792 1 175 . 1 1 18 18 ALA HB2 H 1 1.513 0 . 1 . . . . . . . . 4792 1 176 . 1 1 18 18 ALA HB3 H 1 1.513 0 . 1 . . . . . . . . 4792 1 177 . 1 1 18 18 ALA C C 13 172.15 0 . 1 . . . . . . . . 4792 1 178 . 1 1 19 19 LEU N N 15 120.047 0.006 . 1 . . . . . . . . 4792 1 179 . 1 1 19 19 LEU H H 1 8.199 0.002 . 1 . . . . . . . . 4792 1 180 . 1 1 19 19 LEU CA C 13 58.319 0.034 . 1 . . . . . . . . 4792 1 181 . 1 1 19 19 LEU HA H 1 3.891 0 . 1 . . . . . . . . 4792 1 182 . 1 1 19 19 LEU CB C 13 42.321 0.122 . 1 . . . . . . . . 4792 1 183 . 1 1 19 19 LEU HB2 H 1 1.665 0 . 1 . . . . . . . . 4792 1 184 . 1 1 19 19 LEU CG C 13 67.09 0 . 1 . . . . . . . . 4792 1 185 . 1 1 19 19 LEU HG H 1 1.498 0 . 1 . . . . . . . . 4792 1 186 . 1 1 19 19 LEU CD1 C 13 25.544 0 . 1 . . . . . . . . 4792 1 187 . 1 1 19 19 LEU HD11 H 1 1.125 0 . 1 . . . . . . . . 4792 1 188 . 1 1 19 19 LEU HD12 H 1 1.125 0 . 1 . . . . . . . . 4792 1 189 . 1 1 19 19 LEU HD13 H 1 1.125 0 . 1 . . . . . . . . 4792 1 190 . 1 1 19 19 LEU CD2 C 13 23.626 0 . 1 . . . . . . . . 4792 1 191 . 1 1 19 19 LEU HD21 H 1 0.87 0 . 1 . . . . . . . . 4792 1 192 . 1 1 19 19 LEU HD22 H 1 0.87 0 . 1 . . . . . . . . 4792 1 193 . 1 1 19 19 LEU HD23 H 1 0.87 0 . 1 . . . . . . . . 4792 1 194 . 1 1 19 19 LEU C C 13 172.762 0.038 . 1 . . . . . . . . 4792 1 195 . 1 1 20 20 ALA N N 15 120.578 0.018 . 1 . . . . . . . . 4792 1 196 . 1 1 20 20 ALA H H 1 7.886 0.004 . 1 . . . . . . . . 4792 1 197 . 1 1 20 20 ALA CA C 13 55.837 0.065 . 1 . . . . . . . . 4792 1 198 . 1 1 20 20 ALA HA H 1 3.454 0 . 1 . . . . . . . . 4792 1 199 . 1 1 20 20 ALA CB C 13 17.859 0.12 . 1 . . . . . . . . 4792 1 200 . 1 1 20 20 ALA HB1 H 1 1.082 0 . 1 . . . . . . . . 4792 1 201 . 1 1 20 20 ALA HB2 H 1 1.082 0 . 1 . . . . . . . . 4792 1 202 . 1 1 20 20 ALA HB3 H 1 1.082 0 . 1 . . . . . . . . 4792 1 203 . 1 1 20 20 ALA C C 13 172.236 0.005 . 1 . . . . . . . . 4792 1 204 . 1 1 21 21 ALA N N 15 119.521 0.001 . 1 . . . . . . . . 4792 1 205 . 1 1 21 21 ALA H H 1 7.841 0.002 . 1 . . . . . . . . 4792 1 206 . 1 1 21 21 ALA CA C 13 55.62 0.033 . 1 . . . . . . . . 4792 1 207 . 1 1 21 21 ALA HA H 1 4.145 0 . 1 . . . . . . . . 4792 1 208 . 1 1 21 21 ALA CB C 13 18.469 0.067 . 1 . . . . . . . . 4792 1 209 . 1 1 21 21 ALA HB1 H 1 1.526 0 . 1 . . . . . . . . 4792 1 210 . 1 1 21 21 ALA HB2 H 1 1.526 0 . 1 . . . . . . . . 4792 1 211 . 1 1 21 21 ALA HB3 H 1 1.526 0 . 1 . . . . . . . . 4792 1 212 . 1 1 21 21 ALA C C 13 169.928 0.005 . 1 . . . . . . . . 4792 1 213 . 1 1 22 22 LEU N N 15 120.102 0.006 . 1 . . . . . . . . 4792 1 214 . 1 1 22 22 LEU H H 1 7.978 0.001 . 1 . . . . . . . . 4792 1 215 . 1 1 22 22 LEU CA C 13 58.107 0.08 . 1 . . . . . . . . 4792 1 216 . 1 1 22 22 LEU HA H 1 4.186 0 . 1 . . . . . . . . 4792 1 217 . 1 1 22 22 LEU CB C 13 42.684 0.072 . 1 . . . . . . . . 4792 1 218 . 1 1 22 22 LEU HB2 H 1 1.878 0 . 1 . . . . . . . . 4792 1 219 . 1 1 22 22 LEU HG H 1 1.671 0 . 1 . . . . . . . . 4792 1 220 . 1 1 22 22 LEU CD1 C 13 25.461 0 . 1 . . . . . . . . 4792 1 221 . 1 1 22 22 LEU HD11 H 1 0.923 0 . 1 . . . . . . . . 4792 1 222 . 1 1 22 22 LEU HD12 H 1 0.923 0 . 1 . . . . . . . . 4792 1 223 . 1 1 22 22 LEU HD13 H 1 0.923 0 . 1 . . . . . . . . 4792 1 224 . 1 1 22 22 LEU CD2 C 13 24.043 0 . 1 . . . . . . . . 4792 1 225 . 1 1 22 22 LEU C C 13 173.477 0.013 . 1 . . . . . . . . 4792 1 226 . 1 1 23 23 GLN N N 15 114.257 0.009 . 1 . . . . . . . . 4792 1 227 . 1 1 23 23 GLN H H 1 7.332 0.004 . 1 . . . . . . . . 4792 1 228 . 1 1 23 23 GLN CA C 13 55.561 0.089 . 1 . . . . . . . . 4792 1 229 . 1 1 23 23 GLN HA H 1 4.475 0 . 1 . . . . . . . . 4792 1 230 . 1 1 23 23 GLN CB C 13 30.134 0.123 . 1 . . . . . . . . 4792 1 231 . 1 1 23 23 GLN HB2 H 1 1.907 0 . 1 . . . . . . . . 4792 1 232 . 1 1 23 23 GLN CG C 13 34.301 0 . 1 . . . . . . . . 4792 1 233 . 1 1 23 23 GLN HG2 H 1 2.587 0 . 2 . . . . . . . . 4792 1 234 . 1 1 23 23 GLN HG3 H 1 2.438 0 . 2 . . . . . . . . 4792 1 235 . 1 1 23 23 GLN CD C 13 172.28 0 . 1 . . . . . . . . 4792 1 236 . 1 1 23 23 GLN NE2 N 15 110.65 0 . 1 . . . . . . . . 4792 1 237 . 1 1 23 23 GLN HE21 H 1 6.795 0 . 2 . . . . . . . . 4792 1 238 . 1 1 23 23 GLN HE22 H 1 7.376 0 . 2 . . . . . . . . 4792 1 239 . 1 1 23 23 GLN C C 13 175.949 0.002 . 1 . . . . . . . . 4792 1 240 . 1 1 24 24 GLY N N 15 109.334 5.968 . 1 . . . . . . . . 4792 1 241 . 1 1 24 24 GLY H H 1 8.045 0.087 . 1 . . . . . . . . 4792 1 242 . 1 1 24 24 GLY CA C 13 46.952 0.09 . 1 . . . . . . . . 4792 1 243 . 1 1 24 24 GLY HA2 H 1 3.903 0 . 1 . . . . . . . . 4792 1 244 . 1 1 24 24 GLY C C 13 177.75 0 . 1 . . . . . . . . 4792 1 245 . 1 1 25 25 LYS N N 15 118.683 0.012 . 1 . . . . . . . . 4792 1 246 . 1 1 25 25 LYS H H 1 7.894 0 . 1 . . . . . . . . 4792 1 247 . 1 1 25 25 LYS CA C 13 54.904 0.054 . 1 . . . . . . . . 4792 1 248 . 1 1 25 25 LYS HA H 1 4.83 0 . 1 . . . . . . . . 4792 1 249 . 1 1 25 25 LYS CB C 13 37.984 0.064 . 1 . . . . . . . . 4792 1 250 . 1 1 25 25 LYS HB2 H 1 2.049 0 . 1 . . . . . . . . 4792 1 251 . 1 1 25 25 LYS HG2 H 1 1.57 0 . 1 . . . . . . . . 4792 1 252 . 1 1 25 25 LYS HD2 H 1 1.399 0 . 1 . . . . . . . . 4792 1 253 . 1 1 25 25 LYS CE C 13 42.641 0 . 1 . . . . . . . . 4792 1 254 . 1 1 25 25 LYS HE2 H 1 3.402 0 . 1 . . . . . . . . 4792 1 255 . 1 1 25 25 LYS C C 13 175.66 0.005 . 1 . . . . . . . . 4792 1 256 . 1 1 26 26 THR N N 15 110.169 0.011 . 1 . . . . . . . . 4792 1 257 . 1 1 26 26 THR H H 1 8.201 0.011 . 1 . . . . . . . . 4792 1 258 . 1 1 26 26 THR CA C 13 61.179 0.082 . 1 . . . . . . . . 4792 1 259 . 1 1 26 26 THR HA H 1 4.456 0 . 1 . . . . . . . . 4792 1 260 . 1 1 26 26 THR CB C 13 71.191 0.009 . 1 . . . . . . . . 4792 1 261 . 1 1 26 26 THR HB H 1 3.94 0 . 1 . . . . . . . . 4792 1 262 . 1 1 26 26 THR HG21 H 1 1.343 0 . 1 . . . . . . . . 4792 1 263 . 1 1 26 26 THR HG22 H 1 1.343 0 . 1 . . . . . . . . 4792 1 264 . 1 1 26 26 THR HG23 H 1 1.343 0 . 1 . . . . . . . . 4792 1 265 . 1 1 26 26 THR C C 13 175.958 0.021 . 1 . . . . . . . . 4792 1 266 . 1 1 27 27 ILE N N 15 120.678 0.056 . 1 . . . . . . . . 4792 1 267 . 1 1 27 27 ILE H H 1 8.951 0.002 . 1 . . . . . . . . 4792 1 268 . 1 1 27 27 ILE CA C 13 66.587 0.056 . 1 . . . . . . . . 4792 1 269 . 1 1 27 27 ILE HA H 1 4.749 0 . 1 . . . . . . . . 4792 1 270 . 1 1 27 27 ILE CB C 13 37.9 0 . 1 . . . . . . . . 4792 1 271 . 1 1 27 27 ILE HB H 1 1.844 0 . 1 . . . . . . . . 4792 1 272 . 1 1 27 27 ILE CG2 C 13 18.789 0 . 1 . . . . . . . . 4792 1 273 . 1 1 27 27 ILE HG12 H 1 1.382 0 . 1 . . . . . . . . 4792 1 274 . 1 1 27 27 ILE CD1 C 13 14.285 0 . 1 . . . . . . . . 4792 1 275 . 1 1 27 27 ILE HD11 H 1 0.979 0 . 1 . . . . . . . . 4792 1 276 . 1 1 27 27 ILE HD12 H 1 0.979 0 . 1 . . . . . . . . 4792 1 277 . 1 1 27 27 ILE HD13 H 1 0.979 0 . 1 . . . . . . . . 4792 1 278 . 1 1 27 27 ILE C C 13 175.206 0.015 . 1 . . . . . . . . 4792 1 279 . 1 1 28 28 LYS N N 15 118.816 0.008 . 1 . . . . . . . . 4792 1 280 . 1 1 28 28 LYS H H 1 7.961 0.006 . 1 . . . . . . . . 4792 1 281 . 1 1 28 28 LYS CA C 13 60.91 0.003 . 1 . . . . . . . . 4792 1 282 . 1 1 28 28 LYS HA H 1 3.896 0 . 1 . . . . . . . . 4792 1 283 . 1 1 28 28 LYS CB C 13 33.283 0.154 . 1 . . . . . . . . 4792 1 284 . 1 1 28 28 LYS HB2 H 1 1.824 0 . 1 . . . . . . . . 4792 1 285 . 1 1 28 28 LYS CG C 13 25.961 0 . 1 . . . . . . . . 4792 1 286 . 1 1 28 28 LYS HG2 H 1 1.62 0 . 1 . . . . . . . . 4792 1 287 . 1 1 28 28 LYS CD C 13 29.881 0 . 1 . . . . . . . . 4792 1 288 . 1 1 28 28 LYS HD2 H 1 1.433 0 . 1 . . . . . . . . 4792 1 289 . 1 1 28 28 LYS CE C 13 42.557 0 . 1 . . . . . . . . 4792 1 290 . 1 1 28 28 LYS HE2 H 1 3.11 0 . 1 . . . . . . . . 4792 1 291 . 1 1 28 28 LYS C C 13 174.422 0.022 . 1 . . . . . . . . 4792 1 292 . 1 1 29 29 GLN N N 15 118.036 0.01 . 1 . . . . . . . . 4792 1 293 . 1 1 29 29 GLN H H 1 7.674 0.002 . 1 . . . . . . . . 4792 1 294 . 1 1 29 29 GLN CA C 13 59.206 0.004 . 1 . . . . . . . . 4792 1 295 . 1 1 29 29 GLN HA H 1 3.981 0 . 1 . . . . . . . . 4792 1 296 . 1 1 29 29 GLN CB C 13 29.291 0.108 . 1 . . . . . . . . 4792 1 297 . 1 1 29 29 GLN HB2 H 1 2.24 0 . 1 . . . . . . . . 4792 1 298 . 1 1 29 29 GLN CG C 13 33.634 0 . 1 . . . . . . . . 4792 1 299 . 1 1 29 29 GLN HG2 H 1 2.45 0 . 1 . . . . . . . . 4792 1 300 . 1 1 29 29 GLN CD C 13 172.37 0 . 1 . . . . . . . . 4792 1 301 . 1 1 29 29 GLN NE2 N 15 111.94 0 . 1 . . . . . . . . 4792 1 302 . 1 1 29 29 GLN HE21 H 1 6.915 0 . 2 . . . . . . . . 4792 1 303 . 1 1 29 29 GLN HE22 H 1 7.932 0 . 2 . . . . . . . . 4792 1 304 . 1 1 29 29 GLN C C 13 173.742 0.021 . 1 . . . . . . . . 4792 1 305 . 1 1 30 30 TYR N N 15 118.778 0.011 . 1 . . . . . . . . 4792 1 306 . 1 1 30 30 TYR H H 1 8.556 0.005 . 1 . . . . . . . . 4792 1 307 . 1 1 30 30 TYR CA C 13 61.977 0.031 . 1 . . . . . . . . 4792 1 308 . 1 1 30 30 TYR HA H 1 3.872 0 . 1 . . . . . . . . 4792 1 309 . 1 1 30 30 TYR CB C 13 40.154 0.073 . 1 . . . . . . . . 4792 1 310 . 1 1 30 30 TYR HB2 H 1 3.019 0 . 2 . . . . . . . . 4792 1 311 . 1 1 30 30 TYR HB3 H 1 2.795 0 . 2 . . . . . . . . 4792 1 312 . 1 1 30 30 TYR HD1 H 1 6.747 0 . 1 . . . . . . . . 4792 1 313 . 1 1 30 30 TYR HE1 H 1 6.595 0 . 1 . . . . . . . . 4792 1 314 . 1 1 30 30 TYR C C 13 175.406 0.021 . 1 . . . . . . . . 4792 1 315 . 1 1 31 31 ALA N N 15 119.011 0.005 . 1 . . . . . . . . 4792 1 316 . 1 1 31 31 ALA H H 1 8.714 0.003 . 1 . . . . . . . . 4792 1 317 . 1 1 31 31 ALA CA C 13 55.514 0.024 . 1 . . . . . . . . 4792 1 318 . 1 1 31 31 ALA HA H 1 3.61 0 . 1 . . . . . . . . 4792 1 319 . 1 1 31 31 ALA CB C 13 18.724 0.126 . 1 . . . . . . . . 4792 1 320 . 1 1 31 31 ALA HB1 H 1 1.358 0 . 1 . . . . . . . . 4792 1 321 . 1 1 31 31 ALA HB2 H 1 1.358 0 . 1 . . . . . . . . 4792 1 322 . 1 1 31 31 ALA HB3 H 1 1.358 0 . 1 . . . . . . . . 4792 1 323 . 1 1 31 31 ALA C C 13 173.019 0.019 . 1 . . . . . . . . 4792 1 324 . 1 1 32 32 LEU N N 15 116.707 0.008 . 1 . . . . . . . . 4792 1 325 . 1 1 32 32 LEU H H 1 8.049 0.004 . 1 . . . . . . . . 4792 1 326 . 1 1 32 32 LEU CA C 13 59.14 0.053 . 1 . . . . . . . . 4792 1 327 . 1 1 32 32 LEU HA H 1 3.969 0 . 1 . . . . . . . . 4792 1 328 . 1 1 32 32 LEU CB C 13 42.322 0.156 . 1 . . . . . . . . 4792 1 329 . 1 1 32 32 LEU HB2 H 1 1.901 0 . 1 . . . . . . . . 4792 1 330 . 1 1 32 32 LEU CG C 13 25.627 0 . 1 . . . . . . . . 4792 1 331 . 1 1 32 32 LEU HG H 1 1.709 0 . 1 . . . . . . . . 4792 1 332 . 1 1 32 32 LEU CD1 C 13 21.124 0 . 1 . . . . . . . . 4792 1 333 . 1 1 32 32 LEU HD11 H 1 1.05 0 . 1 . . . . . . . . 4792 1 334 . 1 1 32 32 LEU HD12 H 1 1.05 0 . 1 . . . . . . . . 4792 1 335 . 1 1 32 32 LEU HD13 H 1 1.05 0 . 1 . . . . . . . . 4792 1 336 . 1 1 32 32 LEU C C 13 172.886 0.018 . 1 . . . . . . . . 4792 1 337 . 1 1 33 33 GLU N N 15 117.284 0.012 . 1 . . . . . . . . 4792 1 338 . 1 1 33 33 GLU H H 1 7.715 0.009 . 1 . . . . . . . . 4792 1 339 . 1 1 33 33 GLU CA C 13 59.175 0.258 . 1 . . . . . . . . 4792 1 340 . 1 1 33 33 GLU HA H 1 3.997 0 . 1 . . . . . . . . 4792 1 341 . 1 1 33 33 GLU CB C 13 29.603 0.092 . 1 . . . . . . . . 4792 1 342 . 1 1 33 33 GLU HB2 H 1 2.23 0 . 1 . . . . . . . . 4792 1 343 . 1 1 33 33 GLU CG C 13 36.886 0 . 1 . . . . . . . . 4792 1 344 . 1 1 33 33 GLU HG2 H 1 2.56 0 . 1 . . . . . . . . 4792 1 345 . 1 1 33 33 GLU C C 13 173.285 0.025 . 1 . . . . . . . . 4792 1 346 . 1 1 34 34 ARG N N 15 115.209 0.011 . 1 . . . . . . . . 4792 1 347 . 1 1 34 34 ARG H H 1 7.445 0.005 . 1 . . . . . . . . 4792 1 348 . 1 1 34 34 ARG CA C 13 56.207 0.038 . 1 . . . . . . . . 4792 1 349 . 1 1 34 34 ARG HA H 1 3.902 0 . 1 . . . . . . . . 4792 1 350 . 1 1 34 34 ARG CB C 13 29.5 0 . 1 . . . . . . . . 4792 1 351 . 1 1 34 34 ARG HB2 H 1 1.558 0 . 1 . . . . . . . . 4792 1 352 . 1 1 34 34 ARG HG2 H 1 1.448 0 . 1 . . . . . . . . 4792 1 353 . 1 1 34 34 ARG HD2 H 1 2.855 0 . 1 . . . . . . . . 4792 1 354 . 1 1 34 34 ARG C C 13 173.758 0.007 . 1 . . . . . . . . 4792 1 355 . 1 1 35 35 LEU N N 15 117.808 0.008 . 1 . . . . . . . . 4792 1 356 . 1 1 35 35 LEU H H 1 7.904 0.236 . 1 . . . . . . . . 4792 1 357 . 1 1 35 35 LEU CA C 13 57.491 0.101 . 1 . . . . . . . . 4792 1 358 . 1 1 35 35 LEU HA H 1 3.647 0 . 1 . . . . . . . . 4792 1 359 . 1 1 35 35 LEU CB C 13 42.858 0.078 . 1 . . . . . . . . 4792 1 360 . 1 1 35 35 LEU HB2 H 1 1.45 0 . 1 . . . . . . . . 4792 1 361 . 1 1 35 35 LEU CG C 13 25.461 0 . 1 . . . . . . . . 4792 1 362 . 1 1 35 35 LEU HG H 1 1.66 0 . 1 . . . . . . . . 4792 1 363 . 1 1 35 35 LEU CD1 C 13 23.292 0 . 1 . . . . . . . . 4792 1 364 . 1 1 35 35 LEU HD11 H 1 0.587 0 . 1 . . . . . . . . 4792 1 365 . 1 1 35 35 LEU HD12 H 1 0.587 0 . 1 . . . . . . . . 4792 1 366 . 1 1 35 35 LEU HD13 H 1 0.587 0 . 1 . . . . . . . . 4792 1 367 . 1 1 35 35 LEU C C 13 176.367 0.004 . 1 . . . . . . . . 4792 1 368 . 1 1 36 36 PHE N N 15 115.013 0.039 . 1 . . . . . . . . 4792 1 369 . 1 1 36 36 PHE H H 1 7.479 0.008 . 1 . . . . . . . . 4792 1 370 . 1 1 36 36 PHE CA C 13 54.996 0.09 . 1 . . . . . . . . 4792 1 371 . 1 1 36 36 PHE HA H 1 4.97 0 . 1 . . . . . . . . 4792 1 372 . 1 1 36 36 PHE CB C 13 39.641 0 . 1 . . . . . . . . 4792 1 373 . 1 1 36 36 PHE HB2 H 1 3.06 0 . 2 . . . . . . . . 4792 1 374 . 1 1 36 36 PHE HB3 H 1 2.9 0 . 2 . . . . . . . . 4792 1 375 . 1 1 36 36 PHE HD1 H 1 7.139 0 . 1 . . . . . . . . 4792 1 376 . 1 1 36 36 PHE HE1 H 1 7.27 0 . 1 . . . . . . . . 4792 1 377 . 1 1 36 36 PHE HZ H 1 7.371 0 . 1 . . . . . . . . 4792 1 378 . 1 1 36 36 PHE C C 13 179.29 0 . 1 . . . . . . . . 4792 1 379 . 1 1 37 37 PRO CA C 13 63.98 0 . 1 . . . . . . . . 4792 1 380 . 1 1 37 37 PRO HA H 1 4.475 0 . 1 . . . . . . . . 4792 1 381 . 1 1 37 37 PRO CB C 13 32.412 0.08 . 1 . . . . . . . . 4792 1 382 . 1 1 37 37 PRO HB2 H 1 2.198 0 . 1 . . . . . . . . 4792 1 383 . 1 1 37 37 PRO CG C 13 27.379 0 . 1 . . . . . . . . 4792 1 384 . 1 1 37 37 PRO HG2 H 1 1.918 0 . 1 . . . . . . . . 4792 1 385 . 1 1 37 37 PRO CD C 13 50.397 0 . 1 . . . . . . . . 4792 1 386 . 1 1 37 37 PRO HD2 H 1 3.556 0 . 2 . . . . . . . . 4792 1 387 . 1 1 37 37 PRO HD3 H 1 3.356 0 . 2 . . . . . . . . 4792 1 388 . 1 1 37 37 PRO C C 13 173.847 0 . 1 . . . . . . . . 4792 1 389 . 1 1 38 38 GLY N N 15 109.502 0.017 . 1 . . . . . . . . 4792 1 390 . 1 1 38 38 GLY H H 1 8.566 0.005 . 1 . . . . . . . . 4792 1 391 . 1 1 38 38 GLY CA C 13 45.935 0.082 . 1 . . . . . . . . 4792 1 392 . 1 1 38 38 GLY HA2 H 1 3.921 0 . 2 . . . . . . . . 4792 1 393 . 1 1 38 38 GLY HA3 H 1 4.003 0 . 2 . . . . . . . . 4792 1 394 . 1 1 39 39 ASP N N 15 120.441 0.012 . 1 . . . . . . . . 4792 1 395 . 1 1 39 39 ASP H H 1 8.181 0 . 1 . . . . . . . . 4792 1 396 . 1 1 39 39 ASP CA C 13 54.955 0.054 . 1 . . . . . . . . 4792 1 397 . 1 1 39 39 ASP HA H 1 4.605 0 . 1 . . . . . . . . 4792 1 398 . 1 1 39 39 ASP CB C 13 41.699 0.122 . 1 . . . . . . . . 4792 1 399 . 1 1 39 39 ASP HB2 H 1 2.655 0 . 2 . . . . . . . . 4792 1 400 . 1 1 39 39 ASP HB3 H 1 2.714 0 . 2 . . . . . . . . 4792 1 401 . 1 1 39 39 ASP C C 13 175.617 0.007 . 1 . . . . . . . . 4792 1 402 . 1 1 40 40 ALA N N 15 123.499 0.001 . 1 . . . . . . . . 4792 1 403 . 1 1 40 40 ALA H H 1 8.233 0.006 . 1 . . . . . . . . 4792 1 404 . 1 1 40 40 ALA CA C 13 53.755 0.014 . 1 . . . . . . . . 4792 1 405 . 1 1 40 40 ALA HA H 1 4.272 0 . 1 . . . . . . . . 4792 1 406 . 1 1 40 40 ALA CB C 13 19.569 0.093 . 1 . . . . . . . . 4792 1 407 . 1 1 40 40 ALA HB1 H 1 1.399 0 . 1 . . . . . . . . 4792 1 408 . 1 1 40 40 ALA HB2 H 1 1.399 0 . 1 . . . . . . . . 4792 1 409 . 1 1 40 40 ALA HB3 H 1 1.399 0 . 1 . . . . . . . . 4792 1 410 . 1 1 40 40 ALA C C 13 174.297 0.004 . 1 . . . . . . . . 4792 1 411 . 1 1 41 41 ASP N N 15 118.305 0.013 . 1 . . . . . . . . 4792 1 412 . 1 1 41 41 ASP H H 1 8.16 0.005 . 1 . . . . . . . . 4792 1 413 . 1 1 41 41 ASP CA C 13 55.15 0.083 . 1 . . . . . . . . 4792 1 414 . 1 1 41 41 ASP HA H 1 4.57 0 . 1 . . . . . . . . 4792 1 415 . 1 1 41 41 ASP CB C 13 41.553 0.094 . 1 . . . . . . . . 4792 1 416 . 1 1 41 41 ASP HB2 H 1 2.65 0 . 2 . . . . . . . . 4792 1 417 . 1 1 41 41 ASP HB3 H 1 2.71 0 . 2 . . . . . . . . 4792 1 418 . 1 1 41 41 ASP C C 13 175.436 0.006 . 1 . . . . . . . . 4792 1 419 . 1 1 42 42 ALA N N 15 123.957 0 . 1 . . . . . . . . 4792 1 420 . 1 1 42 42 ALA H H 1 8.133 0.004 . 1 . . . . . . . . 4792 1 421 . 1 1 42 42 ALA CA C 13 53.88 0.044 . 1 . . . . . . . . 4792 1 422 . 1 1 42 42 ALA HA H 1 4.2 0 . 1 . . . . . . . . 4792 1 423 . 1 1 42 42 ALA CB C 13 19.446 0.108 . 1 . . . . . . . . 4792 1 424 . 1 1 42 42 ALA HB1 H 1 1.349 0 . 1 . . . . . . . . 4792 1 425 . 1 1 42 42 ALA HB2 H 1 1.349 0 . 1 . . . . . . . . 4792 1 426 . 1 1 42 42 ALA HB3 H 1 1.349 0 . 1 . . . . . . . . 4792 1 427 . 1 1 42 42 ALA C C 13 174.048 0.015 . 1 . . . . . . . . 4792 1 428 . 1 1 43 43 ASP N N 15 119.029 0.008 . 1 . . . . . . . . 4792 1 429 . 1 1 43 43 ASP H H 1 8.233 0.001 . 1 . . . . . . . . 4792 1 430 . 1 1 43 43 ASP CA C 13 56.082 0.002 . 1 . . . . . . . . 4792 1 431 . 1 1 43 43 ASP HA H 1 4.576 0 . 1 . . . . . . . . 4792 1 432 . 1 1 43 43 ASP CB C 13 41.761 0.021 . 1 . . . . . . . . 4792 1 433 . 1 1 43 43 ASP HB2 H 1 2.78 0 . 2 . . . . . . . . 4792 1 434 . 1 1 43 43 ASP HB3 H 1 2.631 0 . 2 . . . . . . . . 4792 1 435 . 1 1 43 43 ASP C C 13 174.68 0.01 . 1 . . . . . . . . 4792 1 436 . 1 1 44 44 GLN N N 15 121.037 0.004 . 1 . . . . . . . . 4792 1 437 . 1 1 44 44 GLN H H 1 8.343 0.002 . 1 . . . . . . . . 4792 1 438 . 1 1 44 44 GLN CA C 13 58.026 0.034 . 1 . . . . . . . . 4792 1 439 . 1 1 44 44 GLN HA H 1 4.14 0 . 1 . . . . . . . . 4792 1 440 . 1 1 44 44 GLN CB C 13 29.098 0.123 . 1 . . . . . . . . 4792 1 441 . 1 1 44 44 GLN HB2 H 1 2.075 0 . 1 . . . . . . . . 4792 1 442 . 1 1 44 44 GLN CG C 13 34.051 0 . 1 . . . . . . . . 4792 1 443 . 1 1 44 44 GLN HG2 H 1 2.4 0 . 1 . . . . . . . . 4792 1 444 . 1 1 44 44 GLN CD C 13 171.87 0 . 1 . . . . . . . . 4792 1 445 . 1 1 44 44 GLN NE2 N 15 112.2 0 . 1 . . . . . . . . 4792 1 446 . 1 1 44 44 GLN HE21 H 1 6.792 0 . 2 . . . . . . . . 4792 1 447 . 1 1 44 44 GLN HE22 H 1 7.586 0 . 2 . . . . . . . . 4792 1 448 . 1 1 44 44 GLN C C 13 174.78 0.041 . 1 . . . . . . . . 4792 1 449 . 1 1 45 45 ALA N N 15 122.805 0.016 . 1 . . . . . . . . 4792 1 450 . 1 1 45 45 ALA H H 1 8.261 0 . 1 . . . . . . . . 4792 1 451 . 1 1 45 45 ALA CA C 13 54.763 0.086 . 1 . . . . . . . . 4792 1 452 . 1 1 45 45 ALA HA H 1 4.222 0 . 1 . . . . . . . . 4792 1 453 . 1 1 45 45 ALA CB C 13 18.858 0.136 . 1 . . . . . . . . 4792 1 454 . 1 1 45 45 ALA HB1 H 1 1.38 0 . 1 . . . . . . . . 4792 1 455 . 1 1 45 45 ALA HB2 H 1 1.38 0 . 1 . . . . . . . . 4792 1 456 . 1 1 45 45 ALA HB3 H 1 1.38 0 . 1 . . . . . . . . 4792 1 457 . 1 1 45 45 ALA C C 13 172.858 0.022 . 1 . . . . . . . . 4792 1 458 . 1 1 46 46 TRP N N 15 118.745 0 . 1 . . . . . . . . 4792 1 459 . 1 1 46 46 TRP H H 1 8.038 0 . 1 . . . . . . . . 4792 1 460 . 1 1 46 46 TRP CA C 13 59.275 0.036 . 1 . . . . . . . . 4792 1 461 . 1 1 46 46 TRP HA H 1 4.565 0 . 1 . . . . . . . . 4792 1 462 . 1 1 46 46 TRP CB C 13 29.853 0.105 . 1 . . . . . . . . 4792 1 463 . 1 1 46 46 TRP HB2 H 1 3.342 0 . 1 . . . . . . . . 4792 1 464 . 1 1 46 46 TRP HD1 H 1 7.277 0 . 1 . . . . . . . . 4792 1 465 . 1 1 46 46 TRP HE3 H 1 7.561 0 . 1 . . . . . . . . 4792 1 466 . 1 1 46 46 TRP NE1 N 15 128.936 0 . 1 . . . . . . . . 4792 1 467 . 1 1 46 46 TRP HE1 H 1 10.133 0 . 1 . . . . . . . . 4792 1 468 . 1 1 46 46 TRP HZ3 H 1 6.996 0 . 1 . . . . . . . . 4792 1 469 . 1 1 46 46 TRP HZ2 H 1 7.416 0 . 1 . . . . . . . . 4792 1 470 . 1 1 46 46 TRP HH2 H 1 7.111 0 . 1 . . . . . . . . 4792 1 471 . 1 1 46 46 TRP C C 13 174.854 0.051 . 1 . . . . . . . . 4792 1 472 . 1 1 47 47 GLN N N 15 118.632 0.006 . 1 . . . . . . . . 4792 1 473 . 1 1 47 47 GLN H H 1 7.989 0.003 . 1 . . . . . . . . 4792 1 474 . 1 1 47 47 GLN CA C 13 58.476 0.108 . 1 . . . . . . . . 4792 1 475 . 1 1 47 47 GLN HA H 1 3.897 0 . 1 . . . . . . . . 4792 1 476 . 1 1 47 47 GLN CB C 13 28.808 0.139 . 1 . . . . . . . . 4792 1 477 . 1 1 47 47 GLN HB2 H 1 2.33 0 . 1 . . . . . . . . 4792 1 478 . 1 1 47 47 GLN CG C 13 33.717 0 . 1 . . . . . . . . 4792 1 479 . 1 1 47 47 GLN HG2 H 1 2.659 0 . 1 . . . . . . . . 4792 1 480 . 1 1 47 47 GLN CD C 13 172.04 0 . 1 . . . . . . . . 4792 1 481 . 1 1 47 47 GLN NE2 N 15 112.11 0 . 1 . . . . . . . . 4792 1 482 . 1 1 47 47 GLN HE21 H 1 6.841 0 . 2 . . . . . . . . 4792 1 483 . 1 1 47 47 GLN HE22 H 1 7.443 0 . 2 . . . . . . . . 4792 1 484 . 1 1 47 47 GLN C C 13 174.137 0.034 . 1 . . . . . . . . 4792 1 485 . 1 1 48 48 GLU N N 15 119.617 0.026 . 1 . . . . . . . . 4792 1 486 . 1 1 48 48 GLU H H 1 8.102 0.003 . 1 . . . . . . . . 4792 1 487 . 1 1 48 48 GLU CA C 13 58.8 0 . 1 . . . . . . . . 4792 1 488 . 1 1 48 48 GLU HA H 1 4.111 0 . 1 . . . . . . . . 4792 1 489 . 1 1 48 48 GLU CB C 13 30.037 0.085 . 1 . . . . . . . . 4792 1 490 . 1 1 48 48 GLU HB2 H 1 2.03 0 . 2 . . . . . . . . 4792 1 491 . 1 1 48 48 GLU HB3 H 1 2.097 0 . 2 . . . . . . . . 4792 1 492 . 1 1 48 48 GLU CG C 13 36.469 0 . 1 . . . . . . . . 4792 1 493 . 1 1 48 48 GLU HG2 H 1 2.26 0 . 2 . . . . . . . . 4792 1 494 . 1 1 48 48 GLU HG3 H 1 2.375 0 . 2 . . . . . . . . 4792 1 495 . 1 1 48 48 GLU C C 13 173.95 0 . 1 . . . . . . . . 4792 1 496 . 1 1 49 49 LEU N N 15 121.781 0.001 . 1 . . . . . . . . 4792 1 497 . 1 1 49 49 LEU H H 1 8.014 0.004 . 1 . . . . . . . . 4792 1 498 . 1 1 49 49 LEU CA C 13 57.625 0.091 . 1 . . . . . . . . 4792 1 499 . 1 1 49 49 LEU HA H 1 4.099 0 . 1 . . . . . . . . 4792 1 500 . 1 1 49 49 LEU CB C 13 42.457 0.149 . 1 . . . . . . . . 4792 1 501 . 1 1 49 49 LEU HB2 H 1 1.64 0 . 1 . . . . . . . . 4792 1 502 . 1 1 49 49 LEU CG C 13 27.295 0 . 1 . . . . . . . . 4792 1 503 . 1 1 49 49 LEU CD1 C 13 24.627 0 . 1 . . . . . . . . 4792 1 504 . 1 1 49 49 LEU HD11 H 1 0.87 0 . 1 . . . . . . . . 4792 1 505 . 1 1 49 49 LEU HD12 H 1 0.87 0 . 1 . . . . . . . . 4792 1 506 . 1 1 49 49 LEU HD13 H 1 0.87 0 . 1 . . . . . . . . 4792 1 507 . 1 1 49 49 LEU C C 13 173.872 0.007 . 1 . . . . . . . . 4792 1 508 . 1 1 50 50 LYS N N 15 118.944 0.009 . 1 . . . . . . . . 4792 1 509 . 1 1 50 50 LYS H H 1 8.161 0.005 . 1 . . . . . . . . 4792 1 510 . 1 1 50 50 LYS CA C 13 59.256 0.038 . 1 . . . . . . . . 4792 1 511 . 1 1 50 50 LYS HA H 1 3.86 0 . 1 . . . . . . . . 4792 1 512 . 1 1 50 50 LYS CB C 13 32.405 0.087 . 1 . . . . . . . . 4792 1 513 . 1 1 50 50 LYS HB2 H 1 1.662 0 . 1 . . . . . . . . 4792 1 514 . 1 1 50 50 LYS CG C 13 24.877 0 . 1 . . . . . . . . 4792 1 515 . 1 1 50 50 LYS HG2 H 1 1.255 0 . 1 . . . . . . . . 4792 1 516 . 1 1 50 50 LYS CD C 13 29.38 0 . 1 . . . . . . . . 4792 1 517 . 1 1 50 50 LYS HD2 H 1 1.55 0 . 1 . . . . . . . . 4792 1 518 . 1 1 50 50 LYS CE C 13 42.307 0 . 1 . . . . . . . . 4792 1 519 . 1 1 50 50 LYS HE2 H 1 2.85 0 . 1 . . . . . . . . 4792 1 520 . 1 1 50 50 LYS C C 13 173.415 0.031 . 1 . . . . . . . . 4792 1 521 . 1 1 51 51 THR N N 15 114.447 0.066 . 1 . . . . . . . . 4792 1 522 . 1 1 51 51 THR H H 1 7.839 0.003 . 1 . . . . . . . . 4792 1 523 . 1 1 51 51 THR CA C 13 64.838 0.031 . 1 . . . . . . . . 4792 1 524 . 1 1 51 51 THR HA H 1 4.27 0 . 1 . . . . . . . . 4792 1 525 . 1 1 51 51 THR CB C 13 69.654 0.076 . 1 . . . . . . . . 4792 1 526 . 1 1 51 51 THR HB H 1 4.085 0 . 1 . . . . . . . . 4792 1 527 . 1 1 51 51 THR CG2 C 13 21.958 0 . 1 . . . . . . . . 4792 1 528 . 1 1 51 51 THR HG21 H 1 1.29 0 . 1 . . . . . . . . 4792 1 529 . 1 1 51 51 THR HG22 H 1 1.29 0 . 1 . . . . . . . . 4792 1 530 . 1 1 51 51 THR HG23 H 1 1.29 0 . 1 . . . . . . . . 4792 1 531 . 1 1 51 51 THR C C 13 176.45 0.02 . 1 . . . . . . . . 4792 1 532 . 1 1 52 52 MET N N 15 121.57 0 . 1 . . . . . . . . 4792 1 533 . 1 1 52 52 MET H H 1 8.018 0.003 . 1 . . . . . . . . 4792 1 534 . 1 1 52 52 MET CA C 13 57.935 0.039 . 1 . . . . . . . . 4792 1 535 . 1 1 52 52 MET HA H 1 4.313 0 . 1 . . . . . . . . 4792 1 536 . 1 1 52 52 MET CB C 13 33.35 0.162 . 1 . . . . . . . . 4792 1 537 . 1 1 52 52 MET HB2 H 1 2.145 0 . 2 . . . . . . . . 4792 1 538 . 1 1 52 52 MET HB3 H 1 2.238 0 . 2 . . . . . . . . 4792 1 539 . 1 1 52 52 MET CG C 13 32.216 0 . 1 . . . . . . . . 4792 1 540 . 1 1 52 52 MET HG2 H 1 2.537 0 . 1 . . . . . . . . 4792 1 541 . 1 1 52 52 MET C C 13 174.618 0.002 . 1 . . . . . . . . 4792 1 542 . 1 1 53 53 LEU N N 15 119.893 0.003 . 1 . . . . . . . . 4792 1 543 . 1 1 53 53 LEU H H 1 8.163 0.003 . 1 . . . . . . . . 4792 1 544 . 1 1 53 53 LEU CA C 13 56.637 0.058 . 1 . . . . . . . . 4792 1 545 . 1 1 53 53 LEU HA H 1 4.163 0 . 1 . . . . . . . . 4792 1 546 . 1 1 53 53 LEU CB C 13 42.678 0.056 . 1 . . . . . . . . 4792 1 547 . 1 1 53 53 LEU HB2 H 1 1.709 0 . 1 . . . . . . . . 4792 1 548 . 1 1 53 53 LEU CG C 13 27.129 0 . 1 . . . . . . . . 4792 1 549 . 1 1 53 53 LEU HG H 1 1.532 0 . 1 . . . . . . . . 4792 1 550 . 1 1 53 53 LEU CD1 C 13 25.711 0 . 1 . . . . . . . . 4792 1 551 . 1 1 53 53 LEU HD11 H 1 0.841 0 . 1 . . . . . . . . 4792 1 552 . 1 1 53 53 LEU HD12 H 1 0.841 0 . 1 . . . . . . . . 4792 1 553 . 1 1 53 53 LEU HD13 H 1 0.841 0 . 1 . . . . . . . . 4792 1 554 . 1 1 53 53 LEU CD2 C 13 23.626 0 . 1 . . . . . . . . 4792 1 555 . 1 1 53 53 LEU C C 13 173.681 0.009 . 1 . . . . . . . . 4792 1 556 . 1 1 54 54 GLY N N 15 107.503 0.003 . 1 . . . . . . . . 4792 1 557 . 1 1 54 54 GLY H H 1 8.065 0.005 . 1 . . . . . . . . 4792 1 558 . 1 1 54 54 GLY CA C 13 46.417 0.059 . 1 . . . . . . . . 4792 1 559 . 1 1 54 54 GLY HA2 H 1 3.934 0 . 1 . . . . . . . . 4792 1 560 . 1 1 54 54 GLY C C 13 177.632 0.008 . 1 . . . . . . . . 4792 1 561 . 1 1 55 55 ASN N N 15 118.946 0.01 . 1 . . . . . . . . 4792 1 562 . 1 1 55 55 ASN H H 1 8.17 0.007 . 1 . . . . . . . . 4792 1 563 . 1 1 55 55 ASN CA C 13 54.157 0.06 . 1 . . . . . . . . 4792 1 564 . 1 1 55 55 ASN HA H 1 4.71 0 . 1 . . . . . . . . 4792 1 565 . 1 1 55 55 ASN CB C 13 39.224 0.102 . 1 . . . . . . . . 4792 1 566 . 1 1 55 55 ASN HB2 H 1 2.812 0 . 2 . . . . . . . . 4792 1 567 . 1 1 55 55 ASN HB3 H 1 2.865 0 . 2 . . . . . . . . 4792 1 568 . 1 1 55 55 ASN CG C 13 175.18 0 . 1 . . . . . . . . 4792 1 569 . 1 1 55 55 ASN ND2 N 15 112.29 0 . 1 . . . . . . . . 4792 1 570 . 1 1 55 55 ASN HD21 H 1 6.88 0.002 . 2 . . . . . . . . 4792 1 571 . 1 1 55 55 ASN HD22 H 1 7.551 0 . 2 . . . . . . . . 4792 1 572 . 1 1 55 55 ASN C C 13 176.498 0.002 . 1 . . . . . . . . 4792 1 573 . 1 1 56 56 ARG N N 15 120.379 0.007 . 1 . . . . . . . . 4792 1 574 . 1 1 56 56 ARG H H 1 8.111 0.008 . 1 . . . . . . . . 4792 1 575 . 1 1 56 56 ARG CA C 13 57.123 0.038 . 1 . . . . . . . . 4792 1 576 . 1 1 56 56 ARG HA H 1 3.95 0 . 1 . . . . . . . . 4792 1 577 . 1 1 56 56 ARG CB C 13 30.931 0.086 . 1 . . . . . . . . 4792 1 578 . 1 1 56 56 ARG HB2 H 1 1.839 0 . 1 . . . . . . . . 4792 1 579 . 1 1 56 56 ARG CG C 13 27.295 0 . 1 . . . . . . . . 4792 1 580 . 1 1 56 56 ARG CD C 13 43.725 0 . 1 . . . . . . . . 4792 1 581 . 1 1 56 56 ARG HD2 H 1 3.194 0 . 1 . . . . . . . . 4792 1 582 . 1 1 56 56 ARG C C 13 175.448 0.002 . 1 . . . . . . . . 4792 1 583 . 1 1 57 57 ILE N N 15 120.338 0.018 . 1 . . . . . . . . 4792 1 584 . 1 1 57 57 ILE H H 1 8.01 0.006 . 1 . . . . . . . . 4792 1 585 . 1 1 57 57 ILE CA C 13 62.192 0.05 . 1 . . . . . . . . 4792 1 586 . 1 1 57 57 ILE HA H 1 4.108 0 . 1 . . . . . . . . 4792 1 587 . 1 1 57 57 ILE CB C 13 39.022 0.074 . 1 . . . . . . . . 4792 1 588 . 1 1 57 57 ILE HB H 1 1.808 0 . 1 . . . . . . . . 4792 1 589 . 1 1 57 57 ILE CG2 C 13 17.955 0 . 1 . . . . . . . . 4792 1 590 . 1 1 57 57 ILE HG21 H 1 0.951 0 . 1 . . . . . . . . 4792 1 591 . 1 1 57 57 ILE HG22 H 1 0.951 0 . 1 . . . . . . . . 4792 1 592 . 1 1 57 57 ILE HG23 H 1 0.951 0 . 1 . . . . . . . . 4792 1 593 . 1 1 57 57 ILE CG1 C 13 27.796 0 . 1 . . . . . . . . 4792 1 594 . 1 1 57 57 ILE HG12 H 1 1.506 0 . 1 . . . . . . . . 4792 1 595 . 1 1 57 57 ILE CD1 C 13 13.285 0 . 1 . . . . . . . . 4792 1 596 . 1 1 57 57 ILE HD11 H 1 0.897 0 . 1 . . . . . . . . 4792 1 597 . 1 1 57 57 ILE HD12 H 1 0.897 0 . 1 . . . . . . . . 4792 1 598 . 1 1 57 57 ILE HD13 H 1 0.897 0 . 1 . . . . . . . . 4792 1 599 . 1 1 57 57 ILE C C 13 175.906 0.005 . 1 . . . . . . . . 4792 1 600 . 1 1 58 58 ASN N N 15 121.322 0.007 . 1 . . . . . . . . 4792 1 601 . 1 1 58 58 ASN H H 1 8.333 0.007 . 1 . . . . . . . . 4792 1 602 . 1 1 58 58 ASN CA C 13 53.915 0.144 . 1 . . . . . . . . 4792 1 603 . 1 1 58 58 ASN HA H 1 4.71 0 . 1 . . . . . . . . 4792 1 604 . 1 1 58 58 ASN CB C 13 39.391 0.096 . 1 . . . . . . . . 4792 1 605 . 1 1 58 58 ASN HB2 H 1 2.88 0 . 2 . . . . . . . . 4792 1 606 . 1 1 58 58 ASN HB3 H 1 2.785 0 . 2 . . . . . . . . 4792 1 607 . 1 1 58 58 ASN CG C 13 112.29 0 . 1 . . . . . . . . 4792 1 608 . 1 1 58 58 ASN ND2 N 15 112.82 0 . 1 . . . . . . . . 4792 1 609 . 1 1 58 58 ASN HD21 H 1 6.881 0.001 . 2 . . . . . . . . 4792 1 610 . 1 1 58 58 ASN HD22 H 1 7.605 0 . 2 . . . . . . . . 4792 1 611 . 1 1 58 58 ASN C C 13 176.882 0.002 . 1 . . . . . . . . 4792 1 612 . 1 1 59 59 ASP N N 15 121.272 0.002 . 1 . . . . . . . . 4792 1 613 . 1 1 59 59 ASP H H 1 8.218 0.005 . 1 . . . . . . . . 4792 1 614 . 1 1 59 59 ASP CA C 13 55.313 0.087 . 1 . . . . . . . . 4792 1 615 . 1 1 59 59 ASP HA H 1 4.575 0 . 1 . . . . . . . . 4792 1 616 . 1 1 59 59 ASP CB C 13 41.633 0.105 . 1 . . . . . . . . 4792 1 617 . 1 1 59 59 ASP HB2 H 1 2.72 0 . 1 . . . . . . . . 4792 1 618 . 1 1 59 59 ASP C C 13 175.022 0.008 . 1 . . . . . . . . 4792 1 619 . 1 1 60 60 GLY N N 15 108.681 0.017 . 1 . . . . . . . . 4792 1 620 . 1 1 60 60 GLY H H 1 8.315 0.003 . 1 . . . . . . . . 4792 1 621 . 1 1 60 60 GLY CA C 13 46.267 0.059 . 1 . . . . . . . . 4792 1 622 . 1 1 60 60 GLY HA2 H 1 3.959 0 . 1 . . . . . . . . 4792 1 623 . 1 1 60 60 GLY C C 13 177.378 0.002 . 1 . . . . . . . . 4792 1 624 . 1 1 61 61 LEU N N 15 121.363 0.019 . 1 . . . . . . . . 4792 1 625 . 1 1 61 61 LEU H H 1 8.057 0.004 . 1 . . . . . . . . 4792 1 626 . 1 1 61 61 LEU CA C 13 55.912 0.1 . 1 . . . . . . . . 4792 1 627 . 1 1 61 61 LEU HA H 1 4.32 0 . 1 . . . . . . . . 4792 1 628 . 1 1 61 61 LEU CB C 13 42.663 0.128 . 1 . . . . . . . . 4792 1 629 . 1 1 61 61 LEU HB2 H 1 1.61 0 . 1 . . . . . . . . 4792 1 630 . 1 1 61 61 LEU CG C 13 27.212 0 . 1 . . . . . . . . 4792 1 631 . 1 1 61 61 LEU HG H 1 1.721 0 . 1 . . . . . . . . 4792 1 632 . 1 1 61 61 LEU CD1 C 13 25.294 0 . 1 . . . . . . . . 4792 1 633 . 1 1 61 61 LEU HD11 H 1 0.873 0 . 1 . . . . . . . . 4792 1 634 . 1 1 61 61 LEU HD12 H 1 0.873 0 . 1 . . . . . . . . 4792 1 635 . 1 1 61 61 LEU HD13 H 1 0.873 0 . 1 . . . . . . . . 4792 1 636 . 1 1 61 61 LEU CD2 C 13 23.626 0 . 1 . . . . . . . . 4792 1 637 . 1 1 61 61 LEU C C 13 174.557 0.001 . 1 . . . . . . . . 4792 1 638 . 1 1 62 62 ALA N N 15 123.46 0.016 . 1 . . . . . . . . 4792 1 639 . 1 1 62 62 ALA H H 1 8.164 0.004 . 1 . . . . . . . . 4792 1 640 . 1 1 62 62 ALA CA C 13 53.406 0.058 . 1 . . . . . . . . 4792 1 641 . 1 1 62 62 ALA HA H 1 4.294 0 . 1 . . . . . . . . 4792 1 642 . 1 1 62 62 ALA CB C 13 19.425 0.152 . 1 . . . . . . . . 4792 1 643 . 1 1 62 62 ALA HB1 H 1 1.42 0 . 1 . . . . . . . . 4792 1 644 . 1 1 62 62 ALA HB2 H 1 1.42 0 . 1 . . . . . . . . 4792 1 645 . 1 1 62 62 ALA HB3 H 1 1.42 0 . 1 . . . . . . . . 4792 1 646 . 1 1 62 62 ALA C C 13 173.788 0.004 . 1 . . . . . . . . 4792 1 647 . 1 1 63 63 GLY N N 15 107.48 0.015 . 1 . . . . . . . . 4792 1 648 . 1 1 63 63 GLY H H 1 8.24 0.004 . 1 . . . . . . . . 4792 1 649 . 1 1 63 63 GLY CA C 13 45.82 0.092 . 1 . . . . . . . . 4792 1 650 . 1 1 63 63 GLY HA2 H 1 3.95 0 . 1 . . . . . . . . 4792 1 651 . 1 1 63 63 GLY C C 13 177.898 0.022 . 1 . . . . . . . . 4792 1 652 . 1 1 64 64 LYS N N 15 120.633 0.018 . 1 . . . . . . . . 4792 1 653 . 1 1 64 64 LYS H H 1 8.024 0.005 . 1 . . . . . . . . 4792 1 654 . 1 1 64 64 LYS CA C 13 56.668 0.07 . 1 . . . . . . . . 4792 1 655 . 1 1 64 64 LYS HA H 1 4.371 0 . 1 . . . . . . . . 4792 1 656 . 1 1 64 64 LYS CB C 13 33.665 0.029 . 1 . . . . . . . . 4792 1 657 . 1 1 64 64 LYS HB2 H 1 1.774 0 . 2 . . . . . . . . 4792 1 658 . 1 1 64 64 LYS HB3 H 1 1.857 0 . 2 . . . . . . . . 4792 1 659 . 1 1 64 64 LYS CG C 13 25.044 0 . 1 . . . . . . . . 4792 1 660 . 1 1 64 64 LYS HG2 H 1 1.416 0 . 2 . . . . . . . . 4792 1 661 . 1 1 64 64 LYS HG3 H 1 1.347 0 . 2 . . . . . . . . 4792 1 662 . 1 1 64 64 LYS CD C 13 29.38 0 . 1 . . . . . . . . 4792 1 663 . 1 1 64 64 LYS HD2 H 1 1.672 0 . 1 . . . . . . . . 4792 1 664 . 1 1 64 64 LYS CE C 13 42.39 0 . 1 . . . . . . . . 4792 1 665 . 1 1 64 64 LYS HE2 H 1 2.99 0 . 1 . . . . . . . . 4792 1 666 . 1 1 64 64 LYS C C 13 175.477 0.006 . 1 . . . . . . . . 4792 1 667 . 1 1 65 65 VAL N N 15 120.766 0.011 . 1 . . . . . . . . 4792 1 668 . 1 1 65 65 VAL H H 1 8.114 0.003 . 1 . . . . . . . . 4792 1 669 . 1 1 65 65 VAL CA C 13 62.596 0.054 . 1 . . . . . . . . 4792 1 670 . 1 1 65 65 VAL HA H 1 4.185 0 . 1 . . . . . . . . 4792 1 671 . 1 1 65 65 VAL CB C 13 33.346 0.099 . 1 . . . . . . . . 4792 1 672 . 1 1 65 65 VAL HB H 1 2.09 0 . 1 . . . . . . . . 4792 1 673 . 1 1 65 65 VAL CG1 C 13 21.124 0 . 1 . . . . . . . . 4792 1 674 . 1 1 65 65 VAL HG11 H 1 0.953 0 . 1 . . . . . . . . 4792 1 675 . 1 1 65 65 VAL HG12 H 1 0.953 0 . 1 . . . . . . . . 4792 1 676 . 1 1 65 65 VAL HG13 H 1 0.953 0 . 1 . . . . . . . . 4792 1 677 . 1 1 65 65 VAL C C 13 175.906 0.004 . 1 . . . . . . . . 4792 1 678 . 1 1 66 66 SER N N 15 119.49 0.011 . 1 . . . . . . . . 4792 1 679 . 1 1 66 66 SER H H 1 8.426 0.005 . 1 . . . . . . . . 4792 1 680 . 1 1 66 66 SER CA C 13 58.711 0.241 . 1 . . . . . . . . 4792 1 681 . 1 1 66 66 SER HA H 1 4.578 0 . 1 . . . . . . . . 4792 1 682 . 1 1 66 66 SER CB C 13 64.376 0.025 . 1 . . . . . . . . 4792 1 683 . 1 1 66 66 SER HB2 H 1 3.899 0 . 1 . . . . . . . . 4792 1 684 . 1 1 66 66 SER C C 13 177.246 0.004 . 1 . . . . . . . . 4792 1 685 . 1 1 67 67 THR N N 15 116.248 0 . 1 . . . . . . . . 4792 1 686 . 1 1 67 67 THR H H 1 8.206 0.006 . 1 . . . . . . . . 4792 1 687 . 1 1 67 67 THR CA C 13 62.34 0.022 . 1 . . . . . . . . 4792 1 688 . 1 1 67 67 THR HA H 1 4.377 0 . 1 . . . . . . . . 4792 1 689 . 1 1 67 67 THR CB C 13 70.105 0.044 . 1 . . . . . . . . 4792 1 690 . 1 1 67 67 THR HB H 1 3.903 0 . 1 . . . . . . . . 4792 1 691 . 1 1 67 67 THR CG2 C 13 21.958 0 . 1 . . . . . . . . 4792 1 692 . 1 1 67 67 THR HG21 H 1 1.22 0 . 1 . . . . . . . . 4792 1 693 . 1 1 67 67 THR HG22 H 1 1.22 0 . 1 . . . . . . . . 4792 1 694 . 1 1 67 67 THR HG23 H 1 1.22 0 . 1 . . . . . . . . 4792 1 695 . 1 1 67 67 THR C C 13 177.608 0 . 1 . . . . . . . . 4792 1 696 . 1 1 68 68 LYS N N 15 123.354 0.025 . 1 . . . . . . . . 4792 1 697 . 1 1 68 68 LYS H H 1 8.244 0.005 . 1 . . . . . . . . 4792 1 698 . 1 1 68 68 LYS CA C 13 56.789 0.07 . 1 . . . . . . . . 4792 1 699 . 1 1 68 68 LYS HA H 1 4.36 0 . 1 . . . . . . . . 4792 1 700 . 1 1 68 68 LYS CB C 13 33.724 0.11 . 1 . . . . . . . . 4792 1 701 . 1 1 68 68 LYS HB2 H 1 1.8 0 . 1 . . . . . . . . 4792 1 702 . 1 1 68 68 LYS CG C 13 24.877 0 . 1 . . . . . . . . 4792 1 703 . 1 1 68 68 LYS HG2 H 1 1.43 0 . 1 . . . . . . . . 4792 1 704 . 1 1 68 68 LYS CD C 13 29.297 0 . 1 . . . . . . . . 4792 1 705 . 1 1 68 68 LYS HD2 H 1 1.66 0 . 1 . . . . . . . . 4792 1 706 . 1 1 68 68 LYS CE C 13 42.39 0 . 1 . . . . . . . . 4792 1 707 . 1 1 68 68 LYS HE2 H 1 2.979 0 . 1 . . . . . . . . 4792 1 708 . 1 1 68 68 LYS C C 13 175.595 0.016 . 1 . . . . . . . . 4792 1 709 . 1 1 69 69 SER N N 15 117.72 0.021 . 1 . . . . . . . . 4792 1 710 . 1 1 69 69 SER H H 1 8.396 0.004 . 1 . . . . . . . . 4792 1 711 . 1 1 69 69 SER CA C 13 58.614 0.078 . 1 . . . . . . . . 4792 1 712 . 1 1 69 69 SER HA H 1 4.517 0 . 1 . . . . . . . . 4792 1 713 . 1 1 69 69 SER CB C 13 64.502 0.058 . 1 . . . . . . . . 4792 1 714 . 1 1 69 69 SER HB2 H 1 3.896 0 . 1 . . . . . . . . 4792 1 715 . 1 1 69 69 SER C C 13 177.42 0.01 . 1 . . . . . . . . 4792 1 716 . 1 1 70 70 VAL N N 15 121.018 0.009 . 1 . . . . . . . . 4792 1 717 . 1 1 70 70 VAL H H 1 8.219 0.006 . 1 . . . . . . . . 4792 1 718 . 1 1 70 70 VAL CA C 13 63.433 0.102 . 1 . . . . . . . . 4792 1 719 . 1 1 70 70 VAL HA H 1 4.113 0 . 1 . . . . . . . . 4792 1 720 . 1 1 70 70 VAL CB C 13 33.04 0.142 . 1 . . . . . . . . 4792 1 721 . 1 1 70 70 VAL HB H 1 2.125 0 . 1 . . . . . . . . 4792 1 722 . 1 1 70 70 VAL CG1 C 13 21.124 0 . 1 . . . . . . . . 4792 1 723 . 1 1 70 70 VAL HG11 H 1 0.967 0 . 2 . . . . . . . . 4792 1 724 . 1 1 70 70 VAL HG12 H 1 0.967 0 . 2 . . . . . . . . 4792 1 725 . 1 1 70 70 VAL HG13 H 1 0.967 0 . 2 . . . . . . . . 4792 1 726 . 1 1 70 70 VAL HG21 H 1 0.904 0 . 2 . . . . . . . . 4792 1 727 . 1 1 70 70 VAL HG22 H 1 0.904 0 . 2 . . . . . . . . 4792 1 728 . 1 1 70 70 VAL HG23 H 1 0.904 0 . 2 . . . . . . . . 4792 1 729 . 1 1 70 70 VAL C C 13 175.402 0.007 . 1 . . . . . . . . 4792 1 730 . 1 1 71 71 GLY N N 15 111.293 0.009 . 1 . . . . . . . . 4792 1 731 . 1 1 71 71 GLY H H 1 8.399 0.004 . 1 . . . . . . . . 4792 1 732 . 1 1 71 71 GLY CA C 13 45.801 0.093 . 1 . . . . . . . . 4792 1 733 . 1 1 71 71 GLY HA2 H 1 3.945 0 . 1 . . . . . . . . 4792 1 734 . 1 1 71 71 GLY C C 13 177.992 0.042 . 1 . . . . . . . . 4792 1 735 . 1 1 72 72 GLU N N 15 120.552 0.014 . 1 . . . . . . . . 4792 1 736 . 1 1 72 72 GLU H H 1 8.082 0.004 . 1 . . . . . . . . 4792 1 737 . 1 1 72 72 GLU CA C 13 57.141 0.041 . 1 . . . . . . . . 4792 1 738 . 1 1 72 72 GLU HA H 1 4.306 0 . 1 . . . . . . . . 4792 1 739 . 1 1 72 72 GLU CB C 13 30.949 0.178 . 1 . . . . . . . . 4792 1 740 . 1 1 72 72 GLU HB2 H 1 1.989 0 . 2 . . . . . . . . 4792 1 741 . 1 1 72 72 GLU HB3 H 1 2.039 0 . 2 . . . . . . . . 4792 1 742 . 1 1 72 72 GLU CG C 13 36.636 0 . 1 . . . . . . . . 4792 1 743 . 1 1 72 72 GLU HG2 H 1 2.25 0 . 1 . . . . . . . . 4792 1 744 . 1 1 72 72 GLU C C 13 175.625 0 . 1 . . . . . . . . 4792 1 745 . 1 1 73 73 ILE N N 15 122.181 0.004 . 1 . . . . . . . . 4792 1 746 . 1 1 73 73 ILE H H 1 8.171 0.002 . 1 . . . . . . . . 4792 1 747 . 1 1 73 73 ILE CA C 13 61.867 0.009 . 1 . . . . . . . . 4792 1 748 . 1 1 73 73 ILE HA H 1 4.12 0 . 1 . . . . . . . . 4792 1 749 . 1 1 73 73 ILE CB C 13 38.967 0.094 . 1 . . . . . . . . 4792 1 750 . 1 1 73 73 ILE HB H 1 1.873 0 . 1 . . . . . . . . 4792 1 751 . 1 1 73 73 ILE CG2 C 13 17.871 0 . 1 . . . . . . . . 4792 1 752 . 1 1 73 73 ILE HG21 H 1 0.92 0 . 1 . . . . . . . . 4792 1 753 . 1 1 73 73 ILE HG22 H 1 0.92 0 . 1 . . . . . . . . 4792 1 754 . 1 1 73 73 ILE HG23 H 1 0.92 0 . 1 . . . . . . . . 4792 1 755 . 1 1 73 73 ILE CG1 C 13 27.629 0 . 1 . . . . . . . . 4792 1 756 . 1 1 73 73 ILE CD1 C 13 13.118 0 . 1 . . . . . . . . 4792 1 757 . 1 1 73 73 ILE C C 13 175.842 0.003 . 1 . . . . . . . . 4792 1 758 . 1 1 74 74 LEU N N 15 126.183 0.001 . 1 . . . . . . . . 4792 1 759 . 1 1 74 74 LEU H H 1 8.342 0.003 . 1 . . . . . . . . 4792 1 760 . 1 1 74 74 LEU CA C 13 55.653 0 . 1 . . . . . . . . 4792 1 761 . 1 1 74 74 LEU HA H 1 4.381 0 . 1 . . . . . . . . 4792 1 762 . 1 1 74 74 LEU CB C 13 42.895 0.066 . 1 . . . . . . . . 4792 1 763 . 1 1 74 74 LEU HB2 H 1 1.67 0 . 1 . . . . . . . . 4792 1 764 . 1 1 74 74 LEU CG C 13 27.379 0 . 1 . . . . . . . . 4792 1 765 . 1 1 74 74 LEU HG H 1 1.61 0 . 1 . . . . . . . . 4792 1 766 . 1 1 74 74 LEU CD1 C 13 25.21 0 . 1 . . . . . . . . 4792 1 767 . 1 1 74 74 LEU HD11 H 1 0.9 0 . 1 . . . . . . . . 4792 1 768 . 1 1 74 74 LEU HD12 H 1 0.9 0 . 1 . . . . . . . . 4792 1 769 . 1 1 74 74 LEU HD13 H 1 0.9 0 . 1 . . . . . . . . 4792 1 770 . 1 1 74 74 LEU CD2 C 13 23.793 0 . 1 . . . . . . . . 4792 1 771 . 1 1 74 74 LEU C C 13 175.054 0 . 1 . . . . . . . . 4792 1 772 . 1 1 75 75 ASP N N 15 121.359 0.001 . 1 . . . . . . . . 4792 1 773 . 1 1 75 75 ASP H H 1 8.241 0.004 . 1 . . . . . . . . 4792 1 774 . 1 1 75 75 ASP CA C 13 55.197 0.027 . 1 . . . . . . . . 4792 1 775 . 1 1 75 75 ASP HA H 1 4.578 0 . 1 . . . . . . . . 4792 1 776 . 1 1 75 75 ASP CB C 13 41.654 0.078 . 1 . . . . . . . . 4792 1 777 . 1 1 75 75 ASP HB2 H 1 2.623 0 . 2 . . . . . . . . 4792 1 778 . 1 1 75 75 ASP HB3 H 1 2.736 0 . 2 . . . . . . . . 4792 1 779 . 1 1 75 75 ASP C C 13 175.472 0.008 . 1 . . . . . . . . 4792 1 780 . 1 1 76 76 GLU N N 15 121.15 0.001 . 1 . . . . . . . . 4792 1 781 . 1 1 76 76 GLU H H 1 8.355 0.002 . 1 . . . . . . . . 4792 1 782 . 1 1 76 76 GLU CA C 13 57.653 0.08 . 1 . . . . . . . . 4792 1 783 . 1 1 76 76 GLU HA H 1 4.246 0 . 1 . . . . . . . . 4792 1 784 . 1 1 76 76 GLU CB C 13 30.947 0.023 . 1 . . . . . . . . 4792 1 785 . 1 1 76 76 GLU HB2 H 1 1.988 0 . 2 . . . . . . . . 4792 1 786 . 1 1 76 76 GLU HB3 H 1 2.071 0 . 2 . . . . . . . . 4792 1 787 . 1 1 76 76 GLU CG C 13 36.553 0 . 1 . . . . . . . . 4792 1 788 . 1 1 76 76 GLU HG2 H 1 2.29 0 . 2 . . . . . . . . 4792 1 789 . 1 1 76 76 GLU HG3 H 1 2.259 0 . 2 . . . . . . . . 4792 1 790 . 1 1 76 76 GLU C C 13 175.231 0.001 . 1 . . . . . . . . 4792 1 791 . 1 1 77 77 GLU N N 15 121.16 0.018 . 1 . . . . . . . . 4792 1 792 . 1 1 77 77 GLU H H 1 8.4 0.002 . 1 . . . . . . . . 4792 1 793 . 1 1 77 77 GLU CA C 13 57.3 0.066 . 1 . . . . . . . . 4792 1 794 . 1 1 77 77 GLU HA H 1 4.263 0 . 1 . . . . . . . . 4792 1 795 . 1 1 77 77 GLU CB C 13 30.625 0.154 . 1 . . . . . . . . 4792 1 796 . 1 1 77 77 GLU HB2 H 1 2.008 0 . 2 . . . . . . . . 4792 1 797 . 1 1 77 77 GLU HB3 H 1 2.067 0 . 2 . . . . . . . . 4792 1 798 . 1 1 77 77 GLU CG C 13 36.636 0 . 1 . . . . . . . . 4792 1 799 . 1 1 77 77 GLU HG2 H 1 2.299 0 . 2 . . . . . . . . 4792 1 800 . 1 1 77 77 GLU HG3 H 1 2.259 0 . 2 . . . . . . . . 4792 1 801 . 1 1 77 77 GLU C C 13 175.299 0.001 . 1 . . . . . . . . 4792 1 802 . 1 1 78 78 LEU N N 15 122.297 0.002 . 1 . . . . . . . . 4792 1 803 . 1 1 78 78 LEU H H 1 8.167 0.004 . 1 . . . . . . . . 4792 1 804 . 1 1 78 78 LEU CA C 13 55.665 0.051 . 1 . . . . . . . . 4792 1 805 . 1 1 78 78 LEU HA H 1 4.382 0 . 1 . . . . . . . . 4792 1 806 . 1 1 78 78 LEU CB C 13 42.637 0.069 . 1 . . . . . . . . 4792 1 807 . 1 1 78 78 LEU HB2 H 1 1.721 0 . 1 . . . . . . . . 4792 1 808 . 1 1 78 78 LEU CG C 13 27.379 0 . 1 . . . . . . . . 4792 1 809 . 1 1 78 78 LEU HG H 1 1.63 0 . 1 . . . . . . . . 4792 1 810 . 1 1 78 78 LEU CD1 C 13 25.377 0 . 1 . . . . . . . . 4792 1 811 . 1 1 78 78 LEU HD11 H 1 0.894 0 . 1 . . . . . . . . 4792 1 812 . 1 1 78 78 LEU HD12 H 1 0.894 0 . 1 . . . . . . . . 4792 1 813 . 1 1 78 78 LEU HD13 H 1 0.894 0 . 1 . . . . . . . . 4792 1 814 . 1 1 78 78 LEU CD2 C 13 23.459 0 . 1 . . . . . . . . 4792 1 815 . 1 1 78 78 LEU C C 13 174.547 0.002 . 1 . . . . . . . . 4792 1 816 . 1 1 79 79 SER N N 15 115.94 0.007 . 1 . . . . . . . . 4792 1 817 . 1 1 79 79 SER H H 1 8.188 0.007 . 1 . . . . . . . . 4792 1 818 . 1 1 79 79 SER CA C 13 59.061 0.007 . 1 . . . . . . . . 4792 1 819 . 1 1 79 79 SER HA H 1 4.451 0 . 1 . . . . . . . . 4792 1 820 . 1 1 79 79 SER CB C 13 64.456 0 . 1 . . . . . . . . 4792 1 821 . 1 1 79 79 SER HB2 H 1 3.896 0 . 1 . . . . . . . . 4792 1 822 . 1 1 79 79 SER C C 13 176.883 0.014 . 1 . . . . . . . . 4792 1 823 . 1 1 80 80 GLY N N 15 110.594 0.005 . 1 . . . . . . . . 4792 1 824 . 1 1 80 80 GLY H H 1 8.329 0.04 . 1 . . . . . . . . 4792 1 825 . 1 1 80 80 GLY CA C 13 45.929 0.067 . 1 . . . . . . . . 4792 1 826 . 1 1 80 80 GLY HA2 H 1 4 0 . 1 . . . . . . . . 4792 1 827 . 1 1 80 80 GLY C C 13 178.152 0.003 . 1 . . . . . . . . 4792 1 828 . 1 1 81 81 ASP N N 15 120.45 0.013 . 1 . . . . . . . . 4792 1 829 . 1 1 81 81 ASP H H 1 8.255 0.002 . 1 . . . . . . . . 4792 1 830 . 1 1 81 81 ASP CA C 13 54.949 0.073 . 1 . . . . . . . . 4792 1 831 . 1 1 81 81 ASP HA H 1 4.624 0 . 1 . . . . . . . . 4792 1 832 . 1 1 81 81 ASP CB C 13 41.589 0.079 . 1 . . . . . . . . 4792 1 833 . 1 1 81 81 ASP HB2 H 1 2.623 0 . 2 . . . . . . . . 4792 1 834 . 1 1 81 81 ASP HB3 H 1 2.709 0 . 2 . . . . . . . . 4792 1 835 . 1 1 81 81 ASP C C 13 175.915 0.009 . 1 . . . . . . . . 4792 1 836 . 1 1 82 82 ARG N N 15 121.056 0.002 . 1 . . . . . . . . 4792 1 837 . 1 1 82 82 ARG H H 1 8.152 0.002 . 1 . . . . . . . . 4792 1 838 . 1 1 82 82 ARG CA C 13 56.251 0.069 . 1 . . . . . . . . 4792 1 839 . 1 1 82 82 ARG HA H 1 4.35 0 . 1 . . . . . . . . 4792 1 840 . 1 1 82 82 ARG CB C 13 31.344 0.086 . 1 . . . . . . . . 4792 1 841 . 1 1 82 82 ARG HB2 H 1 1.926 0 . 1 . . . . . . . . 4792 1 842 . 1 1 82 82 ARG CG C 13 27.045 0 . 1 . . . . . . . . 4792 1 843 . 1 1 82 82 ARG HG2 H 1 1.76 0 . 2 . . . . . . . . 4792 1 844 . 1 1 82 82 ARG HG3 H 1 1.66 0 . 2 . . . . . . . . 4792 1 845 . 1 1 82 82 ARG CD C 13 43.725 0 . 1 . . . . . . . . 4792 1 846 . 1 1 82 82 ARG HD2 H 1 3.22 0 . 1 . . . . . . . . 4792 1 847 . 1 1 82 82 ARG C C 13 177.065 0.011 . 1 . . . . . . . . 4792 1 848 . 1 1 83 83 ALA N N 15 130.888 0.026 . 1 . . . . . . . . 4792 1 849 . 1 1 83 83 ALA H H 1 7.912 0.001 . 1 . . . . . . . . 4792 1 850 . 1 1 83 83 ALA CA C 13 54.38 0 . 1 . . . . . . . . 4792 1 851 . 1 1 83 83 ALA HA H 1 4.13 0 . 1 . . . . . . . . 4792 1 852 . 1 1 83 83 ALA CB C 13 20.659 0 . 1 . . . . . . . . 4792 1 853 . 1 1 83 83 ALA HB1 H 1 1.345 0 . 1 . . . . . . . . 4792 1 854 . 1 1 83 83 ALA HB2 H 1 1.345 0 . 1 . . . . . . . . 4792 1 855 . 1 1 83 83 ALA HB3 H 1 1.345 0 . 1 . . . . . . . . 4792 1 856 . 1 1 83 83 ALA C C 13 169.56 0 . 1 . . . . . . . . 4792 1 stop_ save_