data_15840 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15840 _Entry.Title ; Chemical Shift assignment of RhR2 from Rodobacter Sphaeroides, North east Structural Genomics Consortium Target SeR13 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-06-28 _Entry.Accession_date 2008-06-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'The results from one bond HN-N NOEs, CSI analysis, residual dipolar couplings, and correlation time measurement on the protein indicated that extensive parts of the C and N terminal regions of the RhR2 protein are highly disordered. The resonances for R26, R27, and R28 were not assigned due to signal overlap; therefore no restraints were used for this region. The ordered regions of the calculated RhR2 structure are residues 15 to 25 (four turn helix) and 28 to 31 (one turn helix).' _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 Hsiau-Wei Lee . . . 15840 2 Sonal Bansal . . . 15840 3 Chen Chen . X. . 15840 4 Mei Jiang . . . 15840 5 Melissa Maglaqui . . . 15840 6 Rong Xiao . . . 15840 7 Jinfeng Liu . . . 15840 8 Michael Baran . C. . 15840 9 G.V.T. Swapna . . . 15840 10 Thomas Acton . B. . 15840 11 Burkhard Rost . . . 15840 12 Gaetano Montelione . T. . 15840 13 James Prestegard . H. . 15840 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 15840 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15840 RDCs 1 15840 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 215 15840 '15N chemical shifts' 53 15840 '1H chemical shifts' 308 15840 'residual dipolar couplings' 19 15840 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2010-06-02 2008-06-28 update BMRB 'edit assembly name' 15840 2 . . 2009-02-11 2008-06-28 update BMRB 'correct residue numbers in RDC table' 15840 1 . . 2008-07-24 2008-06-28 original author 'original release' 15840 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15840 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structure of RhR2' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hsiau-Wei Lee . . . 15840 1 2 Sonal Bansal . . . 15840 1 3 Gaetano Montelione . T. . 15840 1 4 James Prestegard . H. . 15840 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15840 _Assembly.ID 1 _Assembly.Name RhR2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8.2 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RhR2 1 $RhR2 A . yes native no no . . . 15840 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RhR2 _Entity.Sf_category entity _Entity.Sf_framecode RhR2 _Entity.Entry_ID 15840 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RhR2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MRDMTEETRKDLPPEALRAL AEAEERRRRAKALDLPKEIG GRNGPEPVRFGDWEKKGIAI DFLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'LEHHHHHH are at the C-terminal as part of His-Tag' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7148.213 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2K5K . "Solution Structure Of Rhr2 From Rhodobacter Sphaeroides. Northeast Structural Genomics Consortium" . . . . . 100.00 70 100.00 100.00 5.79e-41 . . . . 15840 1 2 no GB ABA80289 . "Protein of unknown function (DUF1674) [Rhodobacter sphaeroides 2.4.1]" . . . . . 88.57 62 100.00 100.00 1.51e-34 . . . . 15840 1 3 no GB ABN77868 . "protein of unknown function DUF1674 [Rhodobacter sphaeroides ATCC 17029]" . . . . . 88.57 62 98.39 100.00 3.67e-34 . . . . 15840 1 4 no GB EGJ22606 . "hypothetical protein RSWS8N_10990 [Rhodobacter sphaeroides WS8N]" . . . . . 88.57 62 98.39 100.00 3.67e-34 . . . . 15840 1 5 no GB EKX58174 . "hypothetical protein D516_0657 [Rhodobacter sp. AKP1]" . . . . . 84.29 59 98.31 100.00 9.35e-32 . . . . 15840 1 6 no REF WP_009563153 . "MULTISPECIES: hypothetical protein [Rhodobacter]" . . . . . 84.29 59 98.31 100.00 9.35e-32 . . . . 15840 1 7 no REF WP_011338719 . "hypothetical protein [Rhodobacter sphaeroides]" . . . . . 88.57 62 100.00 100.00 1.51e-34 . . . . 15840 1 8 no REF WP_043764254 . "dihydrodipicolinate reductase [Rhodobacter sphaeroides]" . . . . . 84.29 59 100.00 100.00 3.03e-32 . . . . 15840 1 9 no REF YP_354190 . "Protein of unknown function (DUF1674) [Rhodobacter sphaeroides 2.4.1]" . . . . . 88.57 62 100.00 100.00 1.51e-34 . . . . 15840 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 . 15840 1 2 . ARG . 15840 1 3 . ASP . 15840 1 4 . MET . 15840 1 5 . THR . 15840 1 6 . GLU . 15840 1 7 . GLU . 15840 1 8 . THR . 15840 1 9 . ARG . 15840 1 10 . LYS . 15840 1 11 . ASP . 15840 1 12 . LEU . 15840 1 13 . PRO . 15840 1 14 . PRO . 15840 1 15 . GLU . 15840 1 16 . ALA . 15840 1 17 . LEU . 15840 1 18 . ARG . 15840 1 19 . ALA . 15840 1 20 . LEU . 15840 1 21 . ALA . 15840 1 22 . GLU . 15840 1 23 . ALA . 15840 1 24 . GLU . 15840 1 25 . GLU . 15840 1 26 . ARG . 15840 1 27 . ARG . 15840 1 28 . ARG . 15840 1 29 . ARG . 15840 1 30 . ALA . 15840 1 31 . LYS . 15840 1 32 . ALA . 15840 1 33 . LEU . 15840 1 34 . ASP . 15840 1 35 . LEU . 15840 1 36 . PRO . 15840 1 37 . LYS . 15840 1 38 . GLU . 15840 1 39 . ILE . 15840 1 40 . GLY . 15840 1 41 . GLY . 15840 1 42 . ARG . 15840 1 43 . ASN . 15840 1 44 . GLY . 15840 1 45 . PRO . 15840 1 46 . GLU . 15840 1 47 . PRO . 15840 1 48 . VAL . 15840 1 49 . ARG . 15840 1 50 . PHE . 15840 1 51 . GLY . 15840 1 52 . ASP . 15840 1 53 . TRP . 15840 1 54 . GLU . 15840 1 55 . LYS . 15840 1 56 . LYS . 15840 1 57 . GLY . 15840 1 58 . ILE . 15840 1 59 . ALA . 15840 1 60 . ILE . 15840 1 61 . ASP . 15840 1 62 . PHE . 15840 1 63 . LEU . 15840 1 64 . GLU . 15840 1 65 . HIS . 15840 1 66 . HIS . 15840 1 67 . HIS . 15840 1 68 . HIS . 15840 1 69 . HIS . 15840 1 70 . HIS . 15840 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 15840 1 . ARG 2 2 15840 1 . ASP 3 3 15840 1 . MET 4 4 15840 1 . THR 5 5 15840 1 . GLU 6 6 15840 1 . GLU 7 7 15840 1 . THR 8 8 15840 1 . ARG 9 9 15840 1 . LYS 10 10 15840 1 . ASP 11 11 15840 1 . LEU 12 12 15840 1 . PRO 13 13 15840 1 . PRO 14 14 15840 1 . GLU 15 15 15840 1 . ALA 16 16 15840 1 . LEU 17 17 15840 1 . ARG 18 18 15840 1 . ALA 19 19 15840 1 . LEU 20 20 15840 1 . ALA 21 21 15840 1 . GLU 22 22 15840 1 . ALA 23 23 15840 1 . GLU 24 24 15840 1 . GLU 25 25 15840 1 . ARG 26 26 15840 1 . ARG 27 27 15840 1 . ARG 28 28 15840 1 . ARG 29 29 15840 1 . ALA 30 30 15840 1 . LYS 31 31 15840 1 . ALA 32 32 15840 1 . LEU 33 33 15840 1 . ASP 34 34 15840 1 . LEU 35 35 15840 1 . PRO 36 36 15840 1 . LYS 37 37 15840 1 . GLU 38 38 15840 1 . ILE 39 39 15840 1 . GLY 40 40 15840 1 . GLY 41 41 15840 1 . ARG 42 42 15840 1 . ASN 43 43 15840 1 . GLY 44 44 15840 1 . PRO 45 45 15840 1 . GLU 46 46 15840 1 . PRO 47 47 15840 1 . VAL 48 48 15840 1 . ARG 49 49 15840 1 . PHE 50 50 15840 1 . GLY 51 51 15840 1 . ASP 52 52 15840 1 . TRP 53 53 15840 1 . GLU 54 54 15840 1 . LYS 55 55 15840 1 . LYS 56 56 15840 1 . GLY 57 57 15840 1 . ILE 58 58 15840 1 . ALA 59 59 15840 1 . ILE 60 60 15840 1 . ASP 61 61 15840 1 . PHE 62 62 15840 1 . LEU 63 63 15840 1 . GLU 64 64 15840 1 . HIS 65 65 15840 1 . HIS 66 66 15840 1 . HIS 67 67 15840 1 . HIS 68 68 15840 1 . HIS 69 69 15840 1 . HIS 70 70 15840 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 15840 _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 $RhR2 . 1063 organism . 'Rhodobacter sphaeroides' 'Rhodobacter sphaeroides' . . Bacteria . Rhodobacter sphaeroides XL10 . . . . . . . . . . . . . . . RSP_1104 . . . . 15840 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 15840 _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 $RhR2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21 . . . . . . 15840 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15840 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RhR2 '[U-100% 13C; U-100% 15N]' . . 1 $RhR2 . . 0.87 . . mM . . . . 15840 1 2 'sodium azide' 'natural abundance' . . . . . . 0.2 . . % . . . . 15840 1 3 DTT 'natural abundance' . . . . . . 100 . . mM . . . . 15840 1 4 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 15840 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15840 1 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 15840 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15840 1 8 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 15840 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15840 _Sample.ID 2 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RhR2 '[U-100% 13C; U-100% 15N]' . . 1 $RhR2 . . 0.74 . . mM . . . . 15840 2 2 'sodium azide' 'natural abundance' . . . . . . 0.2 . . % . . . . 15840 2 3 DTT 'natural abundance' . . . . . . 100 . . mM . . . . 15840 2 4 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 15840 2 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15840 2 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 15840 2 7 'Pentaethylene glycol monodecyl ether' 'natural abundance' . . . . . . 8 . . % . . . . 15840 2 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15840 2 9 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 15840 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15840 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 15840 1 pH 6.5 . pH 15840 1 pressure 1 . atm 15840 1 temperature 298 . K 15840 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15840 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15840 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15840 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15840 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15840 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15840 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15840 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15840 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15840 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 15840 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 15840 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15840 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15840 _Software.ID 5 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15840 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15840 5 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 15840 _Software.ID 6 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 15840 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15840 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15840 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15840 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 15840 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 15840 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 11 '2D 1H-15N HSQCTROSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15840 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15840 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15840 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15840 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15840 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15840 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15840 1 2 '3D CBCA(CO)NH' . . . 15840 1 3 '3D C(CO)NH' . . . 15840 1 4 '3D HNCO' . . . 15840 1 5 '3D HNCACB' . . . 15840 1 6 '3D H(CCO)NH' . . . 15840 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $SPARKY . . 15840 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 3 3 ASP HB2 H 1 2.751 . . 2 . . . . 3 D HB2 . 15840 1 2 . 1 1 3 3 ASP HB3 H 1 2.624 . . 2 . . . . 3 D HB3 . 15840 1 3 . 1 1 3 3 ASP C C 13 176.345 . . 1 . . . . 3 D C . 15840 1 4 . 1 1 3 3 ASP CA C 13 54.405 . . 1 . . . . 3 D CA . 15840 1 5 . 1 1 3 3 ASP CB C 13 41.301 . . 1 . . . . 3 D CB . 15840 1 6 . 1 1 4 4 MET H H 1 8.523 . . 1 . . . . 4 M H . 15840 1 7 . 1 1 4 4 MET C C 13 176.763 . . 1 . . . . 4 M C . 15840 1 8 . 1 1 4 4 MET CA C 13 55.747 . . 1 . . . . 4 M CA . 15840 1 9 . 1 1 4 4 MET CB C 13 32.501 . . 1 . . . . 4 M CB . 15840 1 10 . 1 1 4 4 MET N N 15 121.991 . . 1 . . . . 4 M N . 15840 1 11 . 1 1 5 5 THR H H 1 8.303 . . 1 . . . . 5 T H . 15840 1 12 . 1 1 5 5 THR HA H 1 4.266 . . 1 . . . . 5 T HA . 15840 1 13 . 1 1 5 5 THR HB H 1 4.246 . . 1 . . . . 5 T HB . 15840 1 14 . 1 1 5 5 THR HG21 H 1 1.219 . . . . . . . 5 T QG2 . 15840 1 15 . 1 1 5 5 THR HG22 H 1 1.219 . . . . . . . 5 T QG2 . 15840 1 16 . 1 1 5 5 THR HG23 H 1 1.219 . . . . . . . 5 T QG2 . 15840 1 17 . 1 1 5 5 THR C C 13 174.950 . . 1 . . . . 5 T C . 15840 1 18 . 1 1 5 5 THR CA C 13 62.855 . . 1 . . . . 5 T CA . 15840 1 19 . 1 1 5 5 THR CB C 13 69.981 . . 1 . . . . 5 T CB . 15840 1 20 . 1 1 5 5 THR CG2 C 13 22.022 . . 1 . . . . 5 T CG2 . 15840 1 21 . 1 1 5 5 THR N N 15 115.170 . . 1 . . . . 5 T N . 15840 1 22 . 1 1 6 6 GLU H H 1 8.371 . . 1 . . . . 6 E H . 15840 1 23 . 1 1 6 6 GLU HA H 1 4.244 . . 1 . . . . 6 E HA . 15840 1 24 . 1 1 6 6 GLU HB2 H 1 2.000 . . 2 . . . . 6 E QB . 15840 1 25 . 1 1 6 6 GLU HB3 H 1 2.000 . . 2 . . . . 6 E QB . 15840 1 26 . 1 1 6 6 GLU HG2 H 1 2.264 . . 2 . . . . 6 E QG . 15840 1 27 . 1 1 6 6 GLU HG3 H 1 2.264 . . 2 . . . . 6 E QG . 15840 1 28 . 1 1 6 6 GLU C C 13 176.855 . . 1 . . . . 6 E C . 15840 1 29 . 1 1 6 6 GLU CA C 13 57.225 . . 1 . . . . 6 E CA . 15840 1 30 . 1 1 6 6 GLU CB C 13 30.211 . . 1 . . . . 6 E CB . 15840 1 31 . 1 1 6 6 GLU CG C 13 36.442 . . 1 . . . . 6 E CG . 15840 1 32 . 1 1 6 6 GLU N N 15 122.690 . . 1 . . . . 6 E N . 15840 1 33 . 1 1 7 7 GLU H H 1 8.374 . . 1 . . . . 7 E H . 15840 1 34 . 1 1 7 7 GLU HA H 1 4.261 . . 1 . . . . 7 E HA . 15840 1 35 . 1 1 7 7 GLU HG2 H 1 2.270 . . 2 . . . . 7 E QG . 15840 1 36 . 1 1 7 7 GLU HG3 H 1 2.270 . . 2 . . . . 7 E QG . 15840 1 37 . 1 1 7 7 GLU C C 13 176.960 . . 1 . . . . 7 E C . 15840 1 38 . 1 1 7 7 GLU CA C 13 57.262 . . 1 . . . . 7 E CA . 15840 1 39 . 1 1 7 7 GLU CB C 13 30.264 . . 1 . . . . 7 E CB . 15840 1 40 . 1 1 7 7 GLU CG C 13 36.518 . . 1 . . . . 7 E CG . 15840 1 41 . 1 1 7 7 GLU N N 15 121.328 . . 1 . . . . 7 E N . 15840 1 42 . 1 1 8 8 THR H H 1 8.079 . . 1 . . . . 8 T H . 15840 1 43 . 1 1 8 8 THR HA H 1 4.228 . . 1 . . . . 8 T HA . 15840 1 44 . 1 1 8 8 THR HG21 H 1 1.220 . . . . . . . 8 T QG2 . 15840 1 45 . 1 1 8 8 THR HG22 H 1 1.220 . . . . . . . 8 T QG2 . 15840 1 46 . 1 1 8 8 THR HG23 H 1 1.220 . . . . . . . 8 T QG2 . 15840 1 47 . 1 1 8 8 THR C C 13 174.850 . . 1 . . . . 8 T C . 15840 1 48 . 1 1 8 8 THR CA C 13 62.518 . . 1 . . . . 8 T CA . 15840 1 49 . 1 1 8 8 THR CB C 13 69.740 . . 1 . . . . 8 T CB . 15840 1 50 . 1 1 8 8 THR CG2 C 13 22.100 . . 1 . . . . 8 T CG2 . 15840 1 51 . 1 1 8 8 THR N N 15 114.741 . . 1 . . . . 8 T N . 15840 1 52 . 1 1 9 9 ARG H H 1 8.258 . . 1 . . . . 9 R H . 15840 1 53 . 1 1 9 9 ARG HA H 1 4.289 . . 1 . . . . 9 R HA . 15840 1 54 . 1 1 9 9 ARG HB2 H 1 1.838 . . 2 . . . . 9 R QB . 15840 1 55 . 1 1 9 9 ARG HB3 H 1 1.838 . . 2 . . . . 9 R QB . 15840 1 56 . 1 1 9 9 ARG HD2 H 1 3.185 . . 2 . . . . 9 R QD . 15840 1 57 . 1 1 9 9 ARG HD3 H 1 3.185 . . 2 . . . . 9 R QD . 15840 1 58 . 1 1 9 9 ARG HG2 H 1 1.637 . . 2 . . . . 9 R QG . 15840 1 59 . 1 1 9 9 ARG HG3 H 1 1.637 . . 2 . . . . 9 R QG . 15840 1 60 . 1 1 9 9 ARG C C 13 176.360 . . 1 . . . . 9 R C . 15840 1 61 . 1 1 9 9 ARG CA C 13 56.671 . . 1 . . . . 9 R CA . 15840 1 62 . 1 1 9 9 ARG CB C 13 30.919 . . 1 . . . . 9 R CB . 15840 1 63 . 1 1 9 9 ARG CD C 13 43.507 . . 1 . . . . 9 R CD . 15840 1 64 . 1 1 9 9 ARG CG C 13 27.370 . . 1 . . . . 9 R CG . 15840 1 65 . 1 1 9 9 ARG N N 15 123.577 . . 1 . . . . 9 R N . 15840 1 66 . 1 1 10 10 LYS H H 1 8.274 . . 1 . . . . 10 K H . 15840 1 67 . 1 1 10 10 LYS HA H 1 4.313 . . 1 . . . . 10 K HA . 15840 1 68 . 1 1 10 10 LYS HB2 H 1 1.800 . . 2 . . . . 10 K QB . 15840 1 69 . 1 1 10 10 LYS HB3 H 1 1.800 . . 2 . . . . 10 K QB . 15840 1 70 . 1 1 10 10 LYS HE2 H 1 3.004 . . 2 . . . . 10 K QE . 15840 1 71 . 1 1 10 10 LYS HE3 H 1 3.004 . . 2 . . . . 10 K QE . 15840 1 72 . 1 1 10 10 LYS HG2 H 1 1.432 . . 2 . . . . 10 K QG . 15840 1 73 . 1 1 10 10 LYS HG3 H 1 1.432 . . 2 . . . . 10 K QG . 15840 1 74 . 1 1 10 10 LYS C C 13 176.133 . . 1 . . . . 10 K C . 15840 1 75 . 1 1 10 10 LYS CA C 13 56.497 . . 1 . . . . 10 K CA . 15840 1 76 . 1 1 10 10 LYS CB C 13 33.189 . . 1 . . . . 10 K CB . 15840 1 77 . 1 1 10 10 LYS CD C 13 15.366 . . 1 . . . . 10 K CD . 15840 1 78 . 1 1 10 10 LYS CE C 13 42.381 . . 1 . . . . 10 K CE . 15840 1 79 . 1 1 10 10 LYS CG C 13 24.838 . . 1 . . . . 10 K CG . 15840 1 80 . 1 1 10 10 LYS N N 15 121.649 . . 1 . . . . 10 K N . 15840 1 81 . 1 1 11 11 ASP H H 1 8.369 . . 1 . . . . 11 D H . 15840 1 82 . 1 1 11 11 ASP HA H 1 4.607 . . 1 . . . . 11 D HA . 15840 1 83 . 1 1 11 11 ASP HB2 H 1 2.687 . . 2 . . . . 11 D HB2 . 15840 1 84 . 1 1 11 11 ASP HB3 H 1 2.591 . . 2 . . . . 11 D HB3 . 15840 1 85 . 1 1 11 11 ASP C C 13 175.686 . . 1 . . . . 11 D C . 15840 1 86 . 1 1 11 11 ASP CA C 13 54.144 . . 1 . . . . 11 D CA . 15840 1 87 . 1 1 11 11 ASP CB C 13 40.931 . . 1 . . . . 11 D CB . 15840 1 88 . 1 1 11 11 ASP N N 15 120.236 . . 1 . . . . 11 D N . 15840 1 89 . 1 1 12 12 LEU H H 1 7.862 . . 1 . . . . 12 L H . 15840 1 90 . 1 1 12 12 LEU HA H 1 4.603 . . 1 . . . . 12 L HA . 15840 1 91 . 1 1 12 12 LEU HB2 H 1 1.611 . . 2 . . . . 12 L HB2 . 15840 1 92 . 1 1 12 12 LEU HB3 H 1 1.397 . . 2 . . . . 12 L HB3 . 15840 1 93 . 1 1 12 12 LEU CA C 13 52.925 . . 1 . . . . 12 L CA . 15840 1 94 . 1 1 12 12 LEU CB C 13 42.917 . . 1 . . . . 12 L CB . 15840 1 95 . 1 1 12 12 LEU N N 15 122.697 . . 1 . . . . 12 L N . 15840 1 96 . 1 1 14 14 PRO HA H 1 4.231 . . 1 . . . . 14 P HA . 15840 1 97 . 1 1 14 14 PRO HB2 H 1 1.958 . . 2 . . . . 14 P QB . 15840 1 98 . 1 1 14 14 PRO HB3 H 1 1.958 . . 2 . . . . 14 P QB . 15840 1 99 . 1 1 14 14 PRO C C 13 178.916 . . 1 . . . . 14 P C . 15840 1 100 . 1 1 14 14 PRO CA C 13 65.485 . . 1 . . . . 14 P CA . 15840 1 101 . 1 1 14 14 PRO CB C 13 32.230 . . 1 . . . . 14 P CB . 15840 1 102 . 1 1 14 14 PRO CD C 13 50.476 . . 1 . . . . 14 P CD . 15840 1 103 . 1 1 14 14 PRO CG C 13 27.854 . . 1 . . . . 14 P CG . 15840 1 104 . 1 1 15 15 GLU H H 1 9.442 . . 1 . . . . 15 E H . 15840 1 105 . 1 1 15 15 GLU HA H 1 4.086 . . 1 . . . . 15 E HA . 15840 1 106 . 1 1 15 15 GLU HB2 H 1 2.045 . . 2 . . . . 15 E QB . 15840 1 107 . 1 1 15 15 GLU HB3 H 1 2.045 . . 2 . . . . 15 E QB . 15840 1 108 . 1 1 15 15 GLU HG2 H 1 2.370 . . 2 . . . . 15 E QG . 15840 1 109 . 1 1 15 15 GLU HG3 H 1 2.370 . . 2 . . . . 15 E QG . 15840 1 110 . 1 1 15 15 GLU C C 13 178.417 . . 1 . . . . 15 E C . 15840 1 111 . 1 1 15 15 GLU CA C 13 59.416 . . 1 . . . . 15 E CA . 15840 1 112 . 1 1 15 15 GLU CB C 13 28.764 . . 1 . . . . 15 E CB . 15840 1 113 . 1 1 15 15 GLU CG C 13 36.367 . . 1 . . . . 15 E CG . 15840 1 114 . 1 1 15 15 GLU N N 15 118.213 . . 1 . . . . 15 E N . 15840 1 115 . 1 1 16 16 ALA H H 1 7.644 . . 1 . . . . 16 A H . 15840 1 116 . 1 1 16 16 ALA HA H 1 4.310 . . 1 . . . . 16 A HA . 15840 1 117 . 1 1 16 16 ALA HB1 H 1 1.537 . . . . . . . 16 A QB . 15840 1 118 . 1 1 16 16 ALA HB2 H 1 1.537 . . . . . . . 16 A QB . 15840 1 119 . 1 1 16 16 ALA HB3 H 1 1.537 . . . . . . . 16 A QB . 15840 1 120 . 1 1 16 16 ALA C C 13 179.936 . . 1 . . . . 16 A C . 15840 1 121 . 1 1 16 16 ALA CA C 13 54.210 . . 1 . . . . 16 A CA . 15840 1 122 . 1 1 16 16 ALA CB C 13 19.119 . . 1 . . . . 16 A CB . 15840 1 123 . 1 1 16 16 ALA N N 15 123.571 . . 1 . . . . 16 A N . 15840 1 124 . 1 1 17 17 LEU H H 1 7.784 . . 1 . . . . 17 L H . 15840 1 125 . 1 1 17 17 LEU HA H 1 4.101 . . 1 . . . . 17 L HA . 15840 1 126 . 1 1 17 17 LEU HB2 H 1 1.804 . . 2 . . . . 17 L HB2 . 15840 1 127 . 1 1 17 17 LEU HB3 H 1 1.597 . . 2 . . . . 17 L HB3 . 15840 1 128 . 1 1 17 17 LEU HD11 H 1 0.925 . . . . . . . 17 L QD1 . 15840 1 129 . 1 1 17 17 LEU HD12 H 1 0.925 . . . . . . . 17 L QD1 . 15840 1 130 . 1 1 17 17 LEU HD13 H 1 0.925 . . . . . . . 17 L QD1 . 15840 1 131 . 1 1 17 17 LEU HD21 H 1 0.899 . . . . . . . 17 L QD2 . 15840 1 132 . 1 1 17 17 LEU HD22 H 1 0.899 . . . . . . . 17 L QD2 . 15840 1 133 . 1 1 17 17 LEU HD23 H 1 0.899 . . . . . . . 17 L QD2 . 15840 1 134 . 1 1 17 17 LEU C C 13 179.693 . . 1 . . . . 17 L C . 15840 1 135 . 1 1 17 17 LEU CA C 13 57.662 . . 1 . . . . 17 L CA . 15840 1 136 . 1 1 17 17 LEU CB C 13 41.806 . . 1 . . . . 17 L CB . 15840 1 137 . 1 1 17 17 LEU CD1 C 13 25.379 . . 2 . . . . 17 L CD1 . 15840 1 138 . 1 1 17 17 LEU CD2 C 13 23.690 . . 2 . . . . 17 L CD2 . 15840 1 139 . 1 1 17 17 LEU CG C 13 26.744 . . 1 . . . . 17 L CG . 15840 1 140 . 1 1 17 17 LEU N N 15 119.445 . . 1 . . . . 17 L N . 15840 1 141 . 1 1 18 18 ARG H H 1 8.131 . . 1 . . . . 18 R H . 15840 1 142 . 1 1 18 18 ARG HA H 1 4.120 . . 1 . . . . 18 R HA . 15840 1 143 . 1 1 18 18 ARG HD2 H 1 3.215 . . 2 . . . . 18 R QD . 15840 1 144 . 1 1 18 18 ARG HD3 H 1 3.215 . . 2 . . . . 18 R QD . 15840 1 145 . 1 1 18 18 ARG C C 13 178.027 . . 1 . . . . 18 R C . 15840 1 146 . 1 1 18 18 ARG CA C 13 59.110 . . 1 . . . . 18 R CA . 15840 1 147 . 1 1 18 18 ARG CB C 13 30.092 . . 1 . . . . 18 R CB . 15840 1 148 . 1 1 18 18 ARG CD C 13 43.474 . . 1 . . . . 18 R CD . 15840 1 149 . 1 1 18 18 ARG CG C 13 27.441 . . 1 . . . . 18 R CG . 15840 1 150 . 1 1 18 18 ARG N N 15 120.478 . . 1 . . . . 18 R N . 15840 1 151 . 1 1 19 19 ALA H H 1 7.742 . . 1 . . . . 19 A H . 15840 1 152 . 1 1 19 19 ALA HA H 1 4.224 . . 1 . . . . 19 A HA . 15840 1 153 . 1 1 19 19 ALA HB1 H 1 1.517 . . . . . . . 19 A QB . 15840 1 154 . 1 1 19 19 ALA HB2 H 1 1.517 . . . . . . . 19 A QB . 15840 1 155 . 1 1 19 19 ALA HB3 H 1 1.517 . . . . . . . 19 A QB . 15840 1 156 . 1 1 19 19 ALA C C 13 180.823 . . 1 . . . . 19 A C . 15840 1 157 . 1 1 19 19 ALA CA C 13 54.951 . . 1 . . . . 19 A CA . 15840 1 158 . 1 1 19 19 ALA CB C 13 18.211 . . 1 . . . . 19 A CB . 15840 1 159 . 1 1 19 19 ALA N N 15 121.732 . . 1 . . . . 19 A N . 15840 1 160 . 1 1 20 20 LEU H H 1 7.901 . . 1 . . . . 20 L H . 15840 1 161 . 1 1 20 20 LEU HA H 1 4.180 . . 1 . . . . 20 L HA . 15840 1 162 . 1 1 20 20 LEU HB2 H 1 1.827 . . 2 . . . . 20 L QB . 15840 1 163 . 1 1 20 20 LEU HB3 H 1 1.827 . . 2 . . . . 20 L QB . 15840 1 164 . 1 1 20 20 LEU HD11 H 1 0.883 . . . . . . . 20 L QD1 . 15840 1 165 . 1 1 20 20 LEU HD12 H 1 0.883 . . . . . . . 20 L QD1 . 15840 1 166 . 1 1 20 20 LEU HD13 H 1 0.883 . . . . . . . 20 L QD1 . 15840 1 167 . 1 1 20 20 LEU HD21 H 1 0.833 . . . . . . . 20 L QD2 . 15840 1 168 . 1 1 20 20 LEU HD22 H 1 0.833 . . . . . . . 20 L QD2 . 15840 1 169 . 1 1 20 20 LEU HD23 H 1 0.833 . . . . . . . 20 L QD2 . 15840 1 170 . 1 1 20 20 LEU C C 13 179.133 . . 1 . . . . 20 L C . 15840 1 171 . 1 1 20 20 LEU CA C 13 57.725 . . 1 . . . . 20 L CA . 15840 1 172 . 1 1 20 20 LEU CB C 13 42.116 . . 1 . . . . 20 L CB . 15840 1 173 . 1 1 20 20 LEU CD1 C 13 25.274 . . 2 . . . . 20 L CD1 . 15840 1 174 . 1 1 20 20 LEU CD2 C 13 23.675 . . 2 . . . . 20 L CD2 . 15840 1 175 . 1 1 20 20 LEU CG C 13 26.758 . . 1 . . . . 20 L CG . 15840 1 176 . 1 1 20 20 LEU N N 15 120.211 . . 1 . . . . 20 L N . 15840 1 177 . 1 1 21 21 ALA H H 1 8.002 . . 1 . . . . 21 A H . 15840 1 178 . 1 1 21 21 ALA HA H 1 4.214 . . 1 . . . . 21 A HA . 15840 1 179 . 1 1 21 21 ALA HB1 H 1 1.539 . . . . . . . 21 A QB . 15840 1 180 . 1 1 21 21 ALA HB2 H 1 1.539 . . . . . . . 21 A QB . 15840 1 181 . 1 1 21 21 ALA HB3 H 1 1.539 . . . . . . . 21 A QB . 15840 1 182 . 1 1 21 21 ALA C C 13 180.804 . . 1 . . . . 21 A C . 15840 1 183 . 1 1 21 21 ALA CA C 13 54.989 . . 1 . . . . 21 A CA . 15840 1 184 . 1 1 21 21 ALA CB C 13 18.155 . . 1 . . . . 21 A CB . 15840 1 185 . 1 1 21 21 ALA N N 15 123.149 . . 1 . . . . 21 A N . 15840 1 186 . 1 1 22 22 GLU H H 1 8.395 . . 1 . . . . 22 E H . 15840 1 187 . 1 1 22 22 GLU HA H 1 4.089 . . 1 . . . . 22 E HA . 15840 1 188 . 1 1 22 22 GLU HB2 H 1 2.235 . . 2 . . . . 22 E HB2 . 15840 1 189 . 1 1 22 22 GLU HB3 H 1 2.105 . . 2 . . . . 22 E HB3 . 15840 1 190 . 1 1 22 22 GLU HG2 H 1 2.468 . . 2 . . . . 22 E QG . 15840 1 191 . 1 1 22 22 GLU HG3 H 1 2.468 . . 2 . . . . 22 E QG . 15840 1 192 . 1 1 22 22 GLU C C 13 178.872 . . 1 . . . . 22 E C . 15840 1 193 . 1 1 22 22 GLU CA C 13 59.182 . . 1 . . . . 22 E CA . 15840 1 194 . 1 1 22 22 GLU CB C 13 29.477 . . 1 . . . . 22 E CB . 15840 1 195 . 1 1 22 22 GLU CG C 13 36.794 . . 1 . . . . 22 E CG . 15840 1 196 . 1 1 22 22 GLU N N 15 119.562 . . 1 . . . . 22 E N . 15840 1 197 . 1 1 23 23 ALA H H 1 7.970 . . 1 . . . . 23 A H . 15840 1 198 . 1 1 23 23 ALA HA H 1 4.115 . . 1 . . . . 23 A HA . 15840 1 199 . 1 1 23 23 ALA HB1 H 1 1.556 . . . . . . . 23 A QB . 15840 1 200 . 1 1 23 23 ALA HB2 H 1 1.556 . . . . . . . 23 A QB . 15840 1 201 . 1 1 23 23 ALA HB3 H 1 1.556 . . . . . . . 23 A QB . 15840 1 202 . 1 1 23 23 ALA C C 13 180.434 . . 1 . . . . 23 A C . 15840 1 203 . 1 1 23 23 ALA CA C 13 55.274 . . 1 . . . . 23 A CA . 15840 1 204 . 1 1 23 23 ALA CB C 13 18.235 . . 1 . . . . 23 A CB . 15840 1 205 . 1 1 23 23 ALA N N 15 122.368 . . 1 . . . . 23 A N . 15840 1 206 . 1 1 24 24 GLU H H 1 8.108 . . 1 . . . . 24 E H . 15840 1 207 . 1 1 24 24 GLU HA H 1 4.123 . . 1 . . . . 24 E HA . 15840 1 208 . 1 1 24 24 GLU HG2 H 1 2.340 . . 2 . . . . 24 E QG . 15840 1 209 . 1 1 24 24 GLU HG3 H 1 2.340 . . 2 . . . . 24 E QG . 15840 1 210 . 1 1 24 24 GLU CA C 13 59.229 . . 1 . . . . 24 E CA . 15840 1 211 . 1 1 24 24 GLU CB C 13 29.108 . . 1 . . . . 24 E CB . 15840 1 212 . 1 1 24 24 GLU CG C 13 36.153 . . 1 . . . . 24 E CG . 15840 1 213 . 1 1 24 24 GLU N N 15 119.548 . . 1 . . . . 24 E N . 15840 1 214 . 1 1 25 25 GLU H H 1 8.033 . . 1 . . . . 25 E H . 15840 1 215 . 1 1 25 25 GLU HA H 1 3.991 . . 1 . . . . 25 E HA . 15840 1 216 . 1 1 25 25 GLU CB C 13 30.280 . . 1 . . . . 25 E CB . 15840 1 217 . 1 1 25 25 GLU N N 15 118.739 . . 1 . . . . 25 E N . 15840 1 218 . 1 1 28 28 ARG HA H 1 4.065 . . 1 . . . . 28 R HA . 15840 1 219 . 1 1 28 28 ARG HD2 H 1 3.209 . . 2 . . . . 28 R QD . 15840 1 220 . 1 1 28 28 ARG HD3 H 1 3.209 . . 2 . . . . 28 R QD . 15840 1 221 . 1 1 28 28 ARG HG2 H 1 1.604 . . 2 . . . . 28 R QG . 15840 1 222 . 1 1 28 28 ARG HG3 H 1 1.604 . . 2 . . . . 28 R QG . 15840 1 223 . 1 1 28 28 ARG CA C 13 58.962 . . 1 . . . . 28 R CA . 15840 1 224 . 1 1 28 28 ARG CB C 13 30.633 . . 1 . . . . 28 R CB . 15840 1 225 . 1 1 28 28 ARG CD C 13 43.509 . . 1 . . . . 28 R CD . 15840 1 226 . 1 1 28 28 ARG CG C 13 27.857 . . 1 . . . . 28 R CG . 15840 1 227 . 1 1 29 29 ARG H H 1 8.056 . . 1 . . . . 29 R H . 15840 1 228 . 1 1 29 29 ARG HA H 1 4.147 . . 1 . . . . 29 R HA . 15840 1 229 . 1 1 29 29 ARG HB2 H 1 1.829 . . 2 . . . . 29 R QB . 15840 1 230 . 1 1 29 29 ARG HB3 H 1 1.829 . . 2 . . . . 29 R QB . 15840 1 231 . 1 1 29 29 ARG HD2 H 1 3.195 . . 2 . . . . 29 R QD . 15840 1 232 . 1 1 29 29 ARG HD3 H 1 3.195 . . 2 . . . . 29 R QD . 15840 1 233 . 1 1 29 29 ARG HG2 H 1 1.647 . . 2 . . . . 29 R QG . 15840 1 234 . 1 1 29 29 ARG HG3 H 1 1.647 . . 2 . . . . 29 R QG . 15840 1 235 . 1 1 29 29 ARG C C 13 177.397 . . 1 . . . . 29 R C . 15840 1 236 . 1 1 29 29 ARG CA C 13 57.986 . . 1 . . . . 29 R CA . 15840 1 237 . 1 1 29 29 ARG CB C 13 30.547 . . 1 . . . . 29 R CB . 15840 1 238 . 1 1 29 29 ARG CD C 13 43.584 . . 1 . . . . 29 R CD . 15840 1 239 . 1 1 29 29 ARG CG C 13 27.801 . . 1 . . . . 29 R CG . 15840 1 240 . 1 1 29 29 ARG N N 15 119.221 . . 1 . . . . 29 R N . 15840 1 241 . 1 1 30 30 ALA H H 1 7.804 . . 1 . . . . 30 A H . 15840 1 242 . 1 1 30 30 ALA HA H 1 4.217 . . 1 . . . . 30 A HA . 15840 1 243 . 1 1 30 30 ALA HB1 H 1 1.471 . . . . . . . 30 A QB . 15840 1 244 . 1 1 30 30 ALA HB2 H 1 1.471 . . . . . . . 30 A QB . 15840 1 245 . 1 1 30 30 ALA HB3 H 1 1.471 . . . . . . . 30 A QB . 15840 1 246 . 1 1 30 30 ALA C C 13 178.704 . . 1 . . . . 30 A C . 15840 1 247 . 1 1 30 30 ALA CA C 13 53.902 . . 1 . . . . 30 A CA . 15840 1 248 . 1 1 30 30 ALA CB C 13 18.815 . . 1 . . . . 30 A CB . 15840 1 249 . 1 1 30 30 ALA N N 15 122.081 . . 1 . . . . 30 A N . 15840 1 250 . 1 1 31 31 LYS H H 1 7.879 . . 1 . . . . 31 K H . 15840 1 251 . 1 1 31 31 LYS HA H 1 4.229 . . 1 . . . . 31 K HA . 15840 1 252 . 1 1 31 31 LYS HB2 H 1 1.862 . . 2 . . . . 31 K QB . 15840 1 253 . 1 1 31 31 LYS HB3 H 1 1.862 . . 2 . . . . 31 K QB . 15840 1 254 . 1 1 31 31 LYS HD2 H 1 1.694 . . 2 . . . . 31 K QD . 15840 1 255 . 1 1 31 31 LYS HD3 H 1 1.694 . . 2 . . . . 31 K QD . 15840 1 256 . 1 1 31 31 LYS HE2 H 1 2.995 . . 2 . . . . 31 K QE . 15840 1 257 . 1 1 31 31 LYS HE3 H 1 2.995 . . 2 . . . . 31 K QE . 15840 1 258 . 1 1 31 31 LYS HG2 H 1 1.511 . . 2 . . . . 31 K QG . 15840 1 259 . 1 1 31 31 LYS HG3 H 1 1.511 . . 2 . . . . 31 K QG . 15840 1 260 . 1 1 31 31 LYS C C 13 176.966 . . 1 . . . . 31 K C . 15840 1 261 . 1 1 31 31 LYS CA C 13 57.013 . . 1 . . . . 31 K CA . 15840 1 262 . 1 1 31 31 LYS CB C 13 32.774 . . 1 . . . . 31 K CB . 15840 1 263 . 1 1 31 31 LYS CD C 13 29.279 . . 1 . . . . 31 K CD . 15840 1 264 . 1 1 31 31 LYS CE C 13 42.370 . . 1 . . . . 31 K CE . 15840 1 265 . 1 1 31 31 LYS CG C 13 24.731 . . 1 . . . . 31 K CG . 15840 1 266 . 1 1 31 31 LYS N N 15 118.717 . . 1 . . . . 31 K N . 15840 1 267 . 1 1 32 32 ALA H H 1 7.917 . . 1 . . . . 32 A H . 15840 1 268 . 1 1 32 32 ALA HA H 1 4.265 . . 1 . . . . 32 A HA . 15840 1 269 . 1 1 32 32 ALA HB1 H 1 1.435 . . . . . . . 32 A QB . 15840 1 270 . 1 1 32 32 ALA HB2 H 1 1.435 . . . . . . . 32 A QB . 15840 1 271 . 1 1 32 32 ALA HB3 H 1 1.435 . . . . . . . 32 A QB . 15840 1 272 . 1 1 32 32 ALA C C 13 177.910 . . 1 . . . . 32 A C . 15840 1 273 . 1 1 32 32 ALA CA C 13 53.231 . . 1 . . . . 32 A CA . 15840 1 274 . 1 1 32 32 ALA CB C 13 19.057 . . 1 . . . . 32 A CB . 15840 1 275 . 1 1 32 32 ALA N N 15 123.155 . . 1 . . . . 32 A N . 15840 1 276 . 1 1 33 33 LEU H H 1 7.929 . . 1 . . . . 33 L H . 15840 1 277 . 1 1 33 33 LEU HA H 1 4.292 . . 1 . . . . 33 L HA . 15840 1 278 . 1 1 33 33 LEU HB2 H 1 1.679 . . 2 . . . . 33 L QB . 15840 1 279 . 1 1 33 33 LEU HB3 H 1 1.679 . . 2 . . . . 33 L QB . 15840 1 280 . 1 1 33 33 LEU HG H 1 1.665 . . 1 . . . . 33 L HG . 15840 1 281 . 1 1 33 33 LEU C C 13 177.026 . . 1 . . . . 33 L C . 15840 1 282 . 1 1 33 33 LEU CA C 13 55.537 . . 1 . . . . 33 L CA . 15840 1 283 . 1 1 33 33 LEU CB C 13 42.495 . . 1 . . . . 33 L CB . 15840 1 284 . 1 1 33 33 LEU CG C 13 27.554 . . 1 . . . . 33 L CG . 15840 1 285 . 1 1 33 33 LEU N N 15 119.677 . . 1 . . . . 33 L N . 15840 1 286 . 1 1 34 34 ASP H H 1 8.077 . . 1 . . . . 34 D H . 15840 1 287 . 1 1 34 34 ASP HA H 1 4.605 . . 1 . . . . 34 D HA . 15840 1 288 . 1 1 34 34 ASP HB2 H 1 2.711 . . 2 . . . . 34 D HB2 . 15840 1 289 . 1 1 34 34 ASP HB3 H 1 2.558 . . 2 . . . . 34 D HB3 . 15840 1 290 . 1 1 34 34 ASP C C 13 175.620 . . 1 . . . . 34 D C . 15840 1 291 . 1 1 34 34 ASP CA C 13 54.197 . . 1 . . . . 34 D CA . 15840 1 292 . 1 1 34 34 ASP CB C 13 41.188 . . 1 . . . . 34 D CB . 15840 1 293 . 1 1 34 34 ASP N N 15 120.520 . . 1 . . . . 34 D N . 15840 1 294 . 1 1 35 35 LEU H H 1 7.958 . . 1 . . . . 35 L H . 15840 1 295 . 1 1 35 35 LEU HA H 1 4.578 . . 1 . . . . 35 L HA . 15840 1 296 . 1 1 35 35 LEU HB2 H 1 1.579 . . 2 . . . . 35 L QB . 15840 1 297 . 1 1 35 35 LEU HB3 H 1 1.579 . . 2 . . . . 35 L QB . 15840 1 298 . 1 1 35 35 LEU CA C 13 53.314 . . 1 . . . . 35 L CA . 15840 1 299 . 1 1 35 35 LEU CB C 13 41.954 . . 1 . . . . 35 L CB . 15840 1 300 . 1 1 35 35 LEU N N 15 123.256 . . 1 . . . . 35 L N . 15840 1 301 . 1 1 36 36 PRO HA H 1 4.396 . . 1 . . . . 36 P HA . 15840 1 302 . 1 1 36 36 PRO CA C 13 63.256 . . 1 . . . . 36 P CA . 15840 1 303 . 1 1 36 36 PRO CB C 13 32.219 . . 1 . . . . 36 P CB . 15840 1 304 . 1 1 36 36 PRO CD C 13 50.572 . . 1 . . . . 36 P CD . 15840 1 305 . 1 1 36 36 PRO CG C 13 27.681 . . 1 . . . . 36 P CG . 15840 1 306 . 1 1 37 37 LYS H H 1 8.379 . . 1 . . . . 37 K H . 15840 1 307 . 1 1 37 37 LYS HA H 1 4.251 . . 1 . . . . 37 K HA . 15840 1 308 . 1 1 37 37 LYS HB2 H 1 1.780 . . 2 . . . . 37 K QB . 15840 1 309 . 1 1 37 37 LYS HB3 H 1 1.780 . . 2 . . . . 37 K QB . 15840 1 310 . 1 1 37 37 LYS HE2 H 1 3.003 . . 2 . . . . 37 K QE . 15840 1 311 . 1 1 37 37 LYS HE3 H 1 3.003 . . 2 . . . . 37 K QE . 15840 1 312 . 1 1 37 37 LYS HG2 H 1 1.462 . . 2 . . . . 37 K QG . 15840 1 313 . 1 1 37 37 LYS HG3 H 1 1.462 . . 2 . . . . 37 K QG . 15840 1 314 . 1 1 37 37 LYS C C 13 176.735 . . 1 . . . . 37 K C . 15840 1 315 . 1 1 37 37 LYS CA C 13 56.588 . . 1 . . . . 37 K CA . 15840 1 316 . 1 1 37 37 LYS CB C 13 33.287 . . 1 . . . . 37 K CB . 15840 1 317 . 1 1 37 37 LYS CD C 13 29.057 . . 1 . . . . 37 K CD . 15840 1 318 . 1 1 37 37 LYS CE C 13 42.425 . . 1 . . . . 37 K CE . 15840 1 319 . 1 1 37 37 LYS CG C 13 24.964 . . 1 . . . . 37 K CG . 15840 1 320 . 1 1 37 37 LYS N N 15 121.594 . . 1 . . . . 37 K N . 15840 1 321 . 1 1 38 38 GLU H H 1 8.431 . . 1 . . . . 38 E H . 15840 1 322 . 1 1 38 38 GLU HA H 1 4.309 . . 1 . . . . 38 E HA . 15840 1 323 . 1 1 38 38 GLU HB2 H 1 1.967 . . 2 . . . . 38 E QB . 15840 1 324 . 1 1 38 38 GLU HB3 H 1 1.967 . . 2 . . . . 38 E QB . 15840 1 325 . 1 1 38 38 GLU HG2 H 1 2.234 . . 2 . . . . 38 E QG . 15840 1 326 . 1 1 38 38 GLU HG3 H 1 2.234 . . 2 . . . . 38 E QG . 15840 1 327 . 1 1 38 38 GLU C C 13 176.448 . . 1 . . . . 38 E C . 15840 1 328 . 1 1 38 38 GLU CA C 13 56.546 . . 1 . . . . 38 E CA . 15840 1 329 . 1 1 38 38 GLU CB C 13 30.222 . . 1 . . . . 38 E CB . 15840 1 330 . 1 1 38 38 GLU CG C 13 36.365 . . 1 . . . . 38 E CG . 15840 1 331 . 1 1 38 38 GLU N N 15 121.691 . . 1 . . . . 38 E N . 15840 1 332 . 1 1 39 39 ILE H H 1 8.235 . . 1 . . . . 39 I H . 15840 1 333 . 1 1 39 39 ILE HA H 1 4.171 . . 1 . . . . 39 I HA . 15840 1 334 . 1 1 39 39 ILE HB H 1 1.876 . . 1 . . . . 39 I HB . 15840 1 335 . 1 1 39 39 ILE HD11 H 1 0.862 . . . . . . . 39 I QD1 . 15840 1 336 . 1 1 39 39 ILE HD12 H 1 0.862 . . . . . . . 39 I QD1 . 15840 1 337 . 1 1 39 39 ILE HD13 H 1 0.862 . . . . . . . 39 I QD1 . 15840 1 338 . 1 1 39 39 ILE HG12 H 1 1.468 . . 2 . . . . 39 I HG12 . 15840 1 339 . 1 1 39 39 ILE HG13 H 1 1.190 . . 2 . . . . 39 I HG13 . 15840 1 340 . 1 1 39 39 ILE HG21 H 1 0.906 . . . . . . . 39 I QG2 . 15840 1 341 . 1 1 39 39 ILE HG22 H 1 0.906 . . . . . . . 39 I QG2 . 15840 1 342 . 1 1 39 39 ILE HG23 H 1 0.906 . . . . . . . 39 I QG2 . 15840 1 343 . 1 1 39 39 ILE C C 13 176.825 . . 1 . . . . 39 I C . 15840 1 344 . 1 1 39 39 ILE CA C 13 61.641 . . 1 . . . . 39 I CA . 15840 1 345 . 1 1 39 39 ILE CB C 13 38.824 . . 1 . . . . 39 I CB . 15840 1 346 . 1 1 39 39 ILE CD1 C 13 13.464 . . 1 . . . . 39 I CD1 . 15840 1 347 . 1 1 39 39 ILE CG1 C 13 27.572 . . 1 . . . . 39 I CG1 . 15840 1 348 . 1 1 39 39 ILE CG2 C 13 17.815 . . 1 . . . . 39 I CG2 . 15840 1 349 . 1 1 39 39 ILE N N 15 122.003 . . 1 . . . . 39 I N . 15840 1 350 . 1 1 40 40 GLY H H 1 8.486 . . 1 . . . . 40 G H . 15840 1 351 . 1 1 40 40 GLY HA2 H 1 3.966 . . 2 . . . . 40 G QA . 15840 1 352 . 1 1 40 40 GLY HA3 H 1 3.966 . . 2 . . . . 40 G QA . 15840 1 353 . 1 1 40 40 GLY C C 13 174.636 . . 1 . . . . 40 G C . 15840 1 354 . 1 1 40 40 GLY CA C 13 45.434 . . 1 . . . . 40 G CA . 15840 1 355 . 1 1 40 40 GLY N N 15 112.609 . . 1 . . . . 40 G N . 15840 1 356 . 1 1 41 41 GLY H H 1 8.263 . . 1 . . . . 41 G H . 15840 1 357 . 1 1 41 41 GLY HA2 H 1 3.960 . . 2 . . . . 41 G QA . 15840 1 358 . 1 1 41 41 GLY HA3 H 1 3.960 . . 2 . . . . 41 G QA . 15840 1 359 . 1 1 41 41 GLY C C 13 174.298 . . 1 . . . . 41 G C . 15840 1 360 . 1 1 41 41 GLY CA C 13 45.390 . . 1 . . . . 41 G CA . 15840 1 361 . 1 1 41 41 GLY N N 15 108.678 . . 1 . . . . 41 G N . 15840 1 362 . 1 1 42 42 ARG H H 1 8.278 . . 1 . . . . 42 R H . 15840 1 363 . 1 1 42 42 ARG HA H 1 4.342 . . 1 . . . . 42 R HA . 15840 1 364 . 1 1 42 42 ARG HB2 H 1 1.792 . . 2 . . . . 42 R QB . 15840 1 365 . 1 1 42 42 ARG HB3 H 1 1.792 . . 2 . . . . 42 R QB . 15840 1 366 . 1 1 42 42 ARG HD2 H 1 3.181 . . 2 . . . . 42 R QD . 15840 1 367 . 1 1 42 42 ARG HD3 H 1 3.181 . . 2 . . . . 42 R QD . 15840 1 368 . 1 1 42 42 ARG HG2 H 1 1.608 . . 2 . . . . 42 R QG . 15840 1 369 . 1 1 42 42 ARG HG3 H 1 1.608 . . 2 . . . . 42 R QG . 15840 1 370 . 1 1 42 42 ARG C C 13 176.129 . . 1 . . . . 42 R C . 15840 1 371 . 1 1 42 42 ARG CA C 13 56.352 . . 1 . . . . 42 R CA . 15840 1 372 . 1 1 42 42 ARG CB C 13 30.903 . . 1 . . . . 42 R CB . 15840 1 373 . 1 1 42 42 ARG CD C 13 43.658 . . 1 . . . . 42 R CD . 15840 1 374 . 1 1 42 42 ARG CG C 13 27.389 . . 1 . . . . 42 R CG . 15840 1 375 . 1 1 42 42 ARG N N 15 120.487 . . 1 . . . . 42 R N . 15840 1 376 . 1 1 43 43 ASN H H 1 8.547 . . 1 . . . . 43 N H . 15840 1 377 . 1 1 43 43 ASN HA H 1 4.779 . . 1 . . . . 43 N HA . 15840 1 378 . 1 1 43 43 ASN HB2 H 1 2.850 . . 2 . . . . 43 N HB2 . 15840 1 379 . 1 1 43 43 ASN HB3 H 1 2.720 . . 2 . . . . 43 N HB3 . 15840 1 380 . 1 1 43 43 ASN HD21 H 1 6.901 . . 2 . . . . 43 N HD21 . 15840 1 381 . 1 1 43 43 ASN HD22 H 1 7.607 . . 2 . . . . 43 N HD22 . 15840 1 382 . 1 1 43 43 ASN C C 13 175.116 . . 1 . . . . 43 N C . 15840 1 383 . 1 1 43 43 ASN CA C 13 53.457 . . 1 . . . . 43 N CA . 15840 1 384 . 1 1 43 43 ASN CB C 13 39.465 . . 1 . . . . 43 N CB . 15840 1 385 . 1 1 43 43 ASN N N 15 119.702 . . 1 . . . . 43 N N . 15840 1 386 . 1 1 43 43 ASN ND2 N 15 113.097 . . 1 . . . . 43 N ND2 . 15840 1 387 . 1 1 44 44 GLY H H 1 8.112 . . 1 . . . . 44 G H . 15840 1 388 . 1 1 44 44 GLY HA2 H 1 4.090 . . 2 . . . . 44 G QA . 15840 1 389 . 1 1 44 44 GLY HA3 H 1 4.090 . . 2 . . . . 44 G QA . 15840 1 390 . 1 1 44 44 GLY CA C 13 44.674 . . 1 . . . . 44 G CA . 15840 1 391 . 1 1 44 44 GLY N N 15 109.375 . . 1 . . . . 44 G N . 15840 1 392 . 1 1 45 45 PRO HA H 1 4.434 . . 1 . . . . 45 P HA . 15840 1 393 . 1 1 45 45 PRO HB2 H 1 2.233 . . 2 . . . . 45 P QB . 15840 1 394 . 1 1 45 45 PRO HB3 H 1 2.233 . . 2 . . . . 45 P QB . 15840 1 395 . 1 1 45 45 PRO HD2 H 1 3.596 . . 2 . . . . 45 P QD . 15840 1 396 . 1 1 45 45 PRO HD3 H 1 3.596 . . 2 . . . . 45 P QD . 15840 1 397 . 1 1 45 45 PRO HG2 H 1 1.930 . . 2 . . . . 45 P QG . 15840 1 398 . 1 1 45 45 PRO HG3 H 1 1.930 . . 2 . . . . 45 P QG . 15840 1 399 . 1 1 45 45 PRO C C 13 176.868 . . 1 . . . . 45 P C . 15840 1 400 . 1 1 45 45 PRO CA C 13 63.102 . . 1 . . . . 45 P CA . 15840 1 401 . 1 1 45 45 PRO CB C 13 32.289 . . 1 . . . . 45 P CB . 15840 1 402 . 1 1 45 45 PRO CD C 13 49.712 . . 1 . . . . 45 P CD . 15840 1 403 . 1 1 45 45 PRO CG C 13 27.222 . . 1 . . . . 45 P CG . 15840 1 404 . 1 1 46 46 GLU H H 1 8.475 . . 1 . . . . 46 E H . 15840 1 405 . 1 1 46 46 GLU HA H 1 4.512 . . 1 . . . . 46 E HA . 15840 1 406 . 1 1 46 46 GLU HB2 H 1 2.006 . . 2 . . . . 46 E HB2 . 15840 1 407 . 1 1 46 46 GLU HB3 H 1 1.897 . . 2 . . . . 46 E HB3 . 15840 1 408 . 1 1 46 46 GLU HG2 H 1 2.294 . . 2 . . . . 46 E QG . 15840 1 409 . 1 1 46 46 GLU HG3 H 1 2.294 . . 2 . . . . 46 E QG . 15840 1 410 . 1 1 46 46 GLU CA C 13 54.580 . . 1 . . . . 46 E CA . 15840 1 411 . 1 1 46 46 GLU CB C 13 29.939 . . 1 . . . . 46 E CB . 15840 1 412 . 1 1 46 46 GLU N N 15 122.767 . . 1 . . . . 46 E N . 15840 1 413 . 1 1 47 47 PRO HA H 1 4.415 . . 1 . . . . 47 P HA . 15840 1 414 . 1 1 47 47 PRO C C 13 176.633 . . 1 . . . . 47 P C . 15840 1 415 . 1 1 47 47 PRO CA C 13 63.168 . . 1 . . . . 47 P CA . 15840 1 416 . 1 1 47 47 PRO CB C 13 32.244 . . 1 . . . . 47 P CB . 15840 1 417 . 1 1 47 47 PRO CD C 13 50.700 . . 1 . . . . 47 P CD . 15840 1 418 . 1 1 47 47 PRO CG C 13 27.551 . . 1 . . . . 47 P CG . 15840 1 419 . 1 1 48 48 VAL H H 1 8.187 . . 1 . . . . 48 V H . 15840 1 420 . 1 1 48 48 VAL HA H 1 3.994 . . 1 . . . . 48 V HA . 15840 1 421 . 1 1 48 48 VAL HB H 1 1.993 . . 1 . . . . 48 V HB . 15840 1 422 . 1 1 48 48 VAL HG11 H 1 0.940 . . . . . . . 48 V QG1 . 15840 1 423 . 1 1 48 48 VAL HG12 H 1 0.940 . . . . . . . 48 V QG1 . 15840 1 424 . 1 1 48 48 VAL HG13 H 1 0.940 . . . . . . . 48 V QG1 . 15840 1 425 . 1 1 48 48 VAL HG21 H 1 0.898 . . . . . . . 48 V QG2 . 15840 1 426 . 1 1 48 48 VAL HG22 H 1 0.898 . . . . . . . 48 V QG2 . 15840 1 427 . 1 1 48 48 VAL HG23 H 1 0.898 . . . . . . . 48 V QG2 . 15840 1 428 . 1 1 48 48 VAL C C 13 176.010 . . 1 . . . . 48 V C . 15840 1 429 . 1 1 48 48 VAL CA C 13 62.813 . . 1 . . . . 48 V CA . 15840 1 430 . 1 1 48 48 VAL CB C 13 32.914 . . 1 . . . . 48 V CB . 15840 1 431 . 1 1 48 48 VAL N N 15 120.890 . . 1 . . . . 48 V N . 15840 1 432 . 1 1 49 49 ARG H H 1 8.419 . . 1 . . . . 49 R H . 15840 1 433 . 1 1 49 49 ARG HA H 1 4.343 . . 1 . . . . 49 R HA . 15840 1 434 . 1 1 49 49 ARG HB2 H 1 1.699 . . 2 . . . . 49 R QB . 15840 1 435 . 1 1 49 49 ARG HB3 H 1 1.699 . . 2 . . . . 49 R QB . 15840 1 436 . 1 1 49 49 ARG HD2 H 1 3.024 . . 2 . . . . 49 R QD . 15840 1 437 . 1 1 49 49 ARG HD3 H 1 3.024 . . 2 . . . . 49 R QD . 15840 1 438 . 1 1 49 49 ARG HG2 H 1 1.509 . . 2 . . . . 49 R QG . 15840 1 439 . 1 1 49 49 ARG HG3 H 1 1.509 . . 2 . . . . 49 R QG . 15840 1 440 . 1 1 49 49 ARG C C 13 175.876 . . 1 . . . . 49 R C . 15840 1 441 . 1 1 49 49 ARG CA C 13 55.685 . . 1 . . . . 49 R CA . 15840 1 442 . 1 1 49 49 ARG CB C 13 30.941 . . 1 . . . . 49 R CB . 15840 1 443 . 1 1 49 49 ARG CD C 13 43.649 . . 1 . . . . 49 R CD . 15840 1 444 . 1 1 49 49 ARG CG C 13 27.327 . . 1 . . . . 49 R CG . 15840 1 445 . 1 1 49 49 ARG N N 15 125.755 . . 1 . . . . 49 R N . 15840 1 446 . 1 1 50 50 PHE H H 1 8.345 . . 1 . . . . 50 F H . 15840 1 447 . 1 1 50 50 PHE HA H 1 4.333 . . 1 . . . . 50 F HA . 15840 1 448 . 1 1 50 50 PHE C C 13 177.794 . . 1 . . . . 50 F C . 15840 1 449 . 1 1 50 50 PHE CA C 13 55.402 . . 1 . . . . 50 F CA . 15840 1 450 . 1 1 50 50 PHE CB C 13 42.709 . . 1 . . . . 50 F CB . 15840 1 451 . 1 1 50 50 PHE N N 15 124.399 . . 1 . . . . 50 F N . 15840 1 452 . 1 1 51 51 GLY H H 1 8.427 . . 1 . . . . 51 G H . 15840 1 453 . 1 1 51 51 GLY HA2 H 1 3.841 . . 2 . . . . 51 G HA2 . 15840 1 454 . 1 1 51 51 GLY HA3 H 1 3.748 . . 2 . . . . 51 G HA3 . 15840 1 455 . 1 1 51 51 GLY C C 13 174.125 . . 1 . . . . 51 G C . 15840 1 456 . 1 1 51 51 GLY CA C 13 45.465 . . 1 . . . . 51 G CA . 15840 1 457 . 1 1 51 51 GLY N N 15 109.373 . . 1 . . . . 51 G N . 15840 1 458 . 1 1 52 52 ASP H H 1 8.236 . . 1 . . . . 52 D H . 15840 1 459 . 1 1 52 52 ASP HA H 1 4.532 . . 1 . . . . 52 D HA . 15840 1 460 . 1 1 52 52 ASP HB2 H 1 2.588 . . 2 . . . . 52 D QB . 15840 1 461 . 1 1 52 52 ASP HB3 H 1 2.588 . . 2 . . . . 52 D QB . 15840 1 462 . 1 1 52 52 ASP C C 13 176.631 . . 1 . . . . 52 D C . 15840 1 463 . 1 1 52 52 ASP CA C 13 54.852 . . 1 . . . . 52 D CA . 15840 1 464 . 1 1 52 52 ASP CB C 13 40.862 . . 1 . . . . 52 D CB . 15840 1 465 . 1 1 52 52 ASP N N 15 120.815 . . 1 . . . . 52 D N . 15840 1 466 . 1 1 53 53 TRP H H 1 7.917 . . 1 . . . . 53 W H . 15840 1 467 . 1 1 53 53 TRP HA H 1 4.514 . . 1 . . . . 53 W HA . 15840 1 468 . 1 1 53 53 TRP HB2 H 1 3.296 . . 2 . . . . 53 W QB . 15840 1 469 . 1 1 53 53 TRP HB3 H 1 3.296 . . 2 . . . . 53 W QB . 15840 1 470 . 1 1 53 53 TRP HE1 H 1 10.152 . . 1 . . . . 53 W HE1 . 15840 1 471 . 1 1 53 53 TRP C C 13 176.736 . . 1 . . . . 53 W C . 15840 1 472 . 1 1 53 53 TRP CA C 13 58.069 . . 1 . . . . 53 W CA . 15840 1 473 . 1 1 53 53 TRP CB C 13 29.327 . . 1 . . . . 53 W CB . 15840 1 474 . 1 1 53 53 TRP N N 15 120.482 . . 1 . . . . 53 W N . 15840 1 475 . 1 1 53 53 TRP NE1 N 15 129.644 . . 1 . . . . 53 W NE1 . 15840 1 476 . 1 1 54 54 GLU H H 1 8.053 . . 1 . . . . 54 E H . 15840 1 477 . 1 1 54 54 GLU HA H 1 4.041 . . 1 . . . . 54 E HA . 15840 1 478 . 1 1 54 54 GLU HG2 H 1 1.908 . . 2 . . . . 54 E QG . 15840 1 479 . 1 1 54 54 GLU HG3 H 1 1.908 . . 2 . . . . 54 E QG . 15840 1 480 . 1 1 54 54 GLU C C 13 176.645 . . 1 . . . . 54 E C . 15840 1 481 . 1 1 54 54 GLU CA C 13 57.402 . . 1 . . . . 54 E CA . 15840 1 482 . 1 1 54 54 GLU CB C 13 30.002 . . 1 . . . . 54 E CB . 15840 1 483 . 1 1 54 54 GLU CG C 13 36.607 . . 1 . . . . 54 E CG . 15840 1 484 . 1 1 54 54 GLU N N 15 121.238 . . 1 . . . . 54 E N . 15840 1 485 . 1 1 55 55 LYS H H 1 7.970 . . 1 . . . . 55 K H . 15840 1 486 . 1 1 55 55 LYS HA H 1 4.186 . . 1 . . . . 55 K HA . 15840 1 487 . 1 1 55 55 LYS HB2 H 1 1.773 . . 2 . . . . 55 K QB . 15840 1 488 . 1 1 55 55 LYS HB3 H 1 1.773 . . 2 . . . . 55 K QB . 15840 1 489 . 1 1 55 55 LYS HD2 H 1 1.649 . . 2 . . . . 55 K QD . 15840 1 490 . 1 1 55 55 LYS HD3 H 1 1.649 . . 2 . . . . 55 K QD . 15840 1 491 . 1 1 55 55 LYS HE2 H 1 2.947 . . 2 . . . . 55 K QE . 15840 1 492 . 1 1 55 55 LYS HE3 H 1 2.947 . . 2 . . . . 55 K QE . 15840 1 493 . 1 1 55 55 LYS HG2 H 1 1.383 . . 2 . . . . 55 K QG . 15840 1 494 . 1 1 55 55 LYS HG3 H 1 1.383 . . 2 . . . . 55 K QG . 15840 1 495 . 1 1 55 55 LYS C C 13 176.632 . . 1 . . . . 55 K C . 15840 1 496 . 1 1 55 55 LYS CA C 13 56.721 . . 1 . . . . 55 K CA . 15840 1 497 . 1 1 55 55 LYS CB C 13 32.647 . . 1 . . . . 55 K CB . 15840 1 498 . 1 1 55 55 LYS CD C 13 29.218 . . 1 . . . . 55 K CD . 15840 1 499 . 1 1 55 55 LYS CE C 13 42.365 . . 1 . . . . 55 K CE . 15840 1 500 . 1 1 55 55 LYS CG C 13 24.843 . . 1 . . . . 55 K CG . 15840 1 501 . 1 1 55 55 LYS N N 15 120.843 . . 1 . . . . 55 K N . 15840 1 502 . 1 1 56 56 LYS H H 1 8.136 . . 1 . . . . 56 K H . 15840 1 503 . 1 1 56 56 LYS HA H 1 4.266 . . 1 . . . . 56 K HA . 15840 1 504 . 1 1 56 56 LYS HB2 H 1 1.781 . . 2 . . . . 56 K QB . 15840 1 505 . 1 1 56 56 LYS HB3 H 1 1.781 . . 2 . . . . 56 K QB . 15840 1 506 . 1 1 56 56 LYS HD2 H 1 1.627 . . 2 . . . . 56 K QD . 15840 1 507 . 1 1 56 56 LYS HD3 H 1 1.627 . . 2 . . . . 56 K QD . 15840 1 508 . 1 1 56 56 LYS HE2 H 1 2.938 . . 2 . . . . 56 K QE . 15840 1 509 . 1 1 56 56 LYS HE3 H 1 2.938 . . 2 . . . . 56 K QE . 15840 1 510 . 1 1 56 56 LYS HG2 H 1 1.407 . . 2 . . . . 56 K QG . 15840 1 511 . 1 1 56 56 LYS HG3 H 1 1.407 . . 2 . . . . 56 K QG . 15840 1 512 . 1 1 56 56 LYS C C 13 177.087 . . 1 . . . . 56 K C . 15840 1 513 . 1 1 56 56 LYS CA C 13 56.645 . . 1 . . . . 56 K CA . 15840 1 514 . 1 1 56 56 LYS CB C 13 33.201 . . 1 . . . . 56 K CB . 15840 1 515 . 1 1 56 56 LYS CD C 13 29.254 . . 1 . . . . 56 K CD . 15840 1 516 . 1 1 56 56 LYS CE C 13 42.504 . . 1 . . . . 56 K CE . 15840 1 517 . 1 1 56 56 LYS CG C 13 24.956 . . 1 . . . . 56 K CG . 15840 1 518 . 1 1 56 56 LYS N N 15 121.337 . . 1 . . . . 56 K N . 15840 1 519 . 1 1 57 57 GLY H H 1 8.336 . . 1 . . . . 57 G H . 15840 1 520 . 1 1 57 57 GLY HA2 H 1 3.905 . . 2 . . . . 57 G QA . 15840 1 521 . 1 1 57 57 GLY HA3 H 1 3.905 . . 2 . . . . 57 G QA . 15840 1 522 . 1 1 57 57 GLY C C 13 173.925 . . 1 . . . . 57 G C . 15840 1 523 . 1 1 57 57 GLY CA C 13 45.483 . . 1 . . . . 57 G CA . 15840 1 524 . 1 1 57 57 GLY N N 15 109.580 . . 1 . . . . 57 G N . 15840 1 525 . 1 1 58 58 ILE H H 1 7.859 . . 1 . . . . 58 I H . 15840 1 526 . 1 1 58 58 ILE HA H 1 4.142 . . 1 . . . . 58 I HA . 15840 1 527 . 1 1 58 58 ILE HB H 1 1.824 . . 1 . . . . 58 I HB . 15840 1 528 . 1 1 58 58 ILE HG12 H 1 1.317 . . 2 . . . . 58 I HG12 . 15840 1 529 . 1 1 58 58 ILE HG13 H 1 1.126 . . 2 . . . . 58 I HG13 . 15840 1 530 . 1 1 58 58 ILE C C 13 175.788 . . 1 . . . . 58 I C . 15840 1 531 . 1 1 58 58 ILE CA C 13 61.227 . . 1 . . . . 58 I CA . 15840 1 532 . 1 1 58 58 ILE CB C 13 39.077 . . 1 . . . . 58 I CB . 15840 1 533 . 1 1 58 58 ILE CG1 C 13 27.233 . . 1 . . . . 58 I CG1 . 15840 1 534 . 1 1 58 58 ILE CG2 C 13 17.697 . . 1 . . . . 58 I CG2 . 15840 1 535 . 1 1 58 58 ILE N N 15 119.684 . . 1 . . . . 58 I N . 15840 1 536 . 1 1 59 59 ALA H H 1 8.299 . . 1 . . . . 59 A H . 15840 1 537 . 1 1 59 59 ALA HA H 1 4.330 . . 1 . . . . 59 A HA . 15840 1 538 . 1 1 59 59 ALA HB1 H 1 1.372 . . . . . . . 59 A QB . 15840 1 539 . 1 1 59 59 ALA HB2 H 1 1.372 . . . . . . . 59 A QB . 15840 1 540 . 1 1 59 59 ALA HB3 H 1 1.372 . . . . . . . 59 A QB . 15840 1 541 . 1 1 59 59 ALA C C 13 177.669 . . 1 . . . . 59 A C . 15840 1 542 . 1 1 59 59 ALA CA C 13 52.685 . . 1 . . . . 59 A CA . 15840 1 543 . 1 1 59 59 ALA CB C 13 19.331 . . 1 . . . . 59 A CB . 15840 1 544 . 1 1 59 59 ALA N N 15 127.884 . . 1 . . . . 59 A N . 15840 1 545 . 1 1 60 60 ILE H H 1 8.058 . . 1 . . . . 60 I H . 15840 1 546 . 1 1 60 60 ILE HA H 1 4.042 . . 1 . . . . 60 I HA . 15840 1 547 . 1 1 60 60 ILE HB H 1 1.765 . . 1 . . . . 60 I HB . 15840 1 548 . 1 1 60 60 ILE HD11 H 1 0.811 . . . . . . . 60 I QD1 . 15840 1 549 . 1 1 60 60 ILE HD12 H 1 0.811 . . . . . . . 60 I QD1 . 15840 1 550 . 1 1 60 60 ILE HD13 H 1 0.811 . . . . . . . 60 I QD1 . 15840 1 551 . 1 1 60 60 ILE HG12 H 1 1.393 . . 2 . . . . 60 I HG12 . 15840 1 552 . 1 1 60 60 ILE HG13 H 1 1.114 . . 2 . . . . 60 I HG13 . 15840 1 553 . 1 1 60 60 ILE HG21 H 1 0.765 . . . . . . . 60 I QG2 . 15840 1 554 . 1 1 60 60 ILE HG22 H 1 0.765 . . . . . . . 60 I QG2 . 15840 1 555 . 1 1 60 60 ILE HG23 H 1 0.765 . . . . . . . 60 I QG2 . 15840 1 556 . 1 1 60 60 ILE C C 13 175.861 . . 1 . . . . 60 I C . 15840 1 557 . 1 1 60 60 ILE CA C 13 61.723 . . 1 . . . . 60 I CA . 15840 1 558 . 1 1 60 60 ILE CB C 13 38.987 . . 1 . . . . 60 I CB . 15840 1 559 . 1 1 60 60 ILE CD1 C 13 13.642 . . 1 . . . . 60 I CD1 . 15840 1 560 . 1 1 60 60 ILE CG1 C 13 27.689 . . 1 . . . . 60 I CG1 . 15840 1 561 . 1 1 60 60 ILE CG2 C 13 17.774 . . 1 . . . . 60 I CG2 . 15840 1 562 . 1 1 60 60 ILE N N 15 120.033 . . 1 . . . . 60 I N . 15840 1 563 . 1 1 61 61 ASP H H 1 8.249 . . 1 . . . . 61 D H . 15840 1 564 . 1 1 61 61 ASP HA H 1 4.538 . . 1 . . . . 61 D HA . 15840 1 565 . 1 1 61 61 ASP HB2 H 1 2.583 . . 2 . . . . 61 D QB . 15840 1 566 . 1 1 61 61 ASP HB3 H 1 2.583 . . 2 . . . . 61 D QB . 15840 1 567 . 1 1 61 61 ASP CA C 13 54.414 . . 1 . . . . 61 D CA . 15840 1 568 . 1 1 61 61 ASP CB C 13 41.166 . . 1 . . . . 61 D CB . 15840 1 569 . 1 1 61 61 ASP N N 15 122.953 . . 1 . . . . 61 D N . 15840 1 570 . 1 1 62 62 PHE H H 1 8.069 . . 1 . . . . 62 F H . 15840 1 571 . 1 1 62 62 PHE HB2 H 1 3.073 . . 2 . . . . 62 F QB . 15840 1 572 . 1 1 62 62 PHE HB3 H 1 3.073 . . 2 . . . . 62 F QB . 15840 1 573 . 1 1 62 62 PHE C C 13 175.999 . . 1 . . . . 62 F C . 15840 1 574 . 1 1 62 62 PHE CA C 13 58.659 . . 1 . . . . 62 F CA . 15840 1 575 . 1 1 62 62 PHE CB C 13 39.408 . . 1 . . . . 62 F CB . 15840 1 576 . 1 1 62 62 PHE N N 15 120.714 . . 1 . . . . 62 F N . 15840 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 15840 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 11 '2D 1H-15N HSQCTROSY' . . . 15840 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 3 $SPARKY . . 15840 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 10 10 LYS H H 1 . . 1 1 10 10 LYS N N 15 . 2.866 . . 1.5 . . . . . . . . . . . 15840 1 2 DNH . 1 1 11 11 ASP H H 1 . . 1 1 11 11 ASP N N 15 . -0.396 . . 1.5 . . . . . . . . . . . 15840 1 3 DNH . 1 1 12 12 LEU H H 1 . . 1 1 12 12 LEU N N 15 . 5.678 . . 1.5 . . . . . . . . . . . 15840 1 4 DNH . 1 1 15 15 GLU H H 1 . . 1 1 15 15 GLU N N 15 . -15.944 . . 1.5 . . . . . . . . . . . 15840 1 5 DNH . 1 1 16 16 ALA H H 1 . . 1 1 16 16 ALA N N 15 . -19.03 . . 1.5 . . . . . . . . . . . 15840 1 6 DNH . 1 1 17 17 LEU H H 1 . . 1 1 17 17 LEU N N 15 . -15 . . 1.5 . . . . . . . . . . . 15840 1 7 DNH . 1 1 18 18 ARG H H 1 . . 1 1 18 18 ARG N N 15 . -19.134 . . 1.5 . . . . . . . . . . . 15840 1 8 DNH . 1 1 19 19 ALA H H 1 . . 1 1 19 19 ALA N N 15 . -22.356 . . 1.5 . . . . . . . . . . . 15840 1 9 DNH . 1 1 20 20 LEU H H 1 . . 1 1 20 20 LEU N N 15 . -26.792 . . 1.5 . . . . . . . . . . . 15840 1 10 DNH . 1 1 21 21 ALA H H 1 . . 1 1 21 21 ALA N N 15 . -17.742 . . 1.5 . . . . . . . . . . . 15840 1 11 DNH . 1 1 22 22 GLU H H 1 . . 1 1 22 22 GLU N N 15 . -19.598 . . 1.5 . . . . . . . . . . . 15840 1 12 DNH . 1 1 23 23 ALA H H 1 . . 1 1 23 23 ALA N N 15 . -24.722 . . 1.5 . . . . . . . . . . . 15840 1 13 DNH . 1 1 24 24 GLU H H 1 . . 1 1 24 24 GLU N N 15 . -14.568 . . 1.5 . . . . . . . . . . . 15840 1 14 DNH . 1 1 25 25 GLU H H 1 . . 1 1 25 25 GLU N N 15 . -21.072 . . 1.5 . . . . . . . . . . . 15840 1 15 DNH . 1 1 29 29 ARG H H 1 . . 1 1 29 29 ARG N N 15 . -15.06 . . 1.5 . . . . . . . . . . . 15840 1 16 DNH . 1 1 30 30 ALA H H 1 . . 1 1 30 30 ALA N N 15 . -17.498 . . 1.5 . . . . . . . . . . . 15840 1 17 DNH . 1 1 31 31 LYS H H 1 . . 1 1 31 31 LYS N N 15 . -9.672 . . 1.5 . . . . . . . . . . . 15840 1 18 DNH . 1 1 32 32 ALA H H 1 . . 1 1 32 32 ALA N N 15 . -5.628 . . 1.5 . . . . . . . . . . . 15840 1 19 DNH . 1 1 33 33 LEU H H 1 . . 1 1 33 33 LEU N N 15 . -5.014 . . 1.5 . . . . . . . . . . . 15840 1 stop_ save_