data_17484 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17484 _Entry.Title ; Solution NMR Structure of Homeobox domain of Homeobox protein Nkx-3.1 from homo sapiens, Northeast Structural Genomics Consortium Target HR6470A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-22 _Entry.Accession_date 2011-02-22 _Entry.Last_release_date 2012-06-05 _Entry.Original_release_date 2012-06-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Gaohua Liu . . . 17484 2 Rong Xiao . . . 17484 3 Hsiau-Wei Lee . . . 17484 4 Keith Hamilton . . . 17484 5 Collen Ciccosanti . . . 17484 6 Huang Wang . B. . 17484 7 Thomas Acton . B. . 17484 8 John Everett . K. . 17484 9 Yuanpeng Huang . J. . 17484 10 Gaetano Montelione . T. . 17484 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 17484 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CASP/CASD/method development target' . 17484 'NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)' . 17484 'Protein NMR' . 17484 PSI-biology . 17484 'Structural Genomics' . 17484 'Target HR6470A' . 17484 'transcription factor' . 17484 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17484 RDCs 2 17484 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 456 17484 '13C chemical shifts' 285 17484 '15N chemical shifts' 65 17484 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 . . 2012-06-05 2011-02-22 original author . 17484 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L9R 'BMRB Entry Tracking System' 17484 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17484 _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 NMR Structure of Homeobox domain of Homeobox protein Nkx-3.1 from homo sapiens, Northeast Structural Genomics Consortium Target HR6470A' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _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 Gaohua Liu . . . 17484 1 2 Rong Xiao . . . 17484 1 3 Keith Hamilton . . . 17484 1 4 Collen Ciccosanti . . . 17484 1 5 Huang Wang . B. . 17484 1 6 Thomas Acton . B. . 17484 1 7 John Everett . K. . 17484 1 8 Yuanpeng Huang . J. . 17484 1 9 Gaetano Montelione . T. . 17484 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17484 _Assembly.ID 1 _Assembly.Name HR6470A _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HR6470A 1 $HR6470A A . yes native no no . . . 17484 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HR6470A _Entity.Sf_category entity _Entity.Sf_framecode HR6470A _Entity.Entry_ID 17484 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HR6470A _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 ; MGHHHHHHSHMSHTQVIELE RKFSHQKYLSAPERAHLAKN LKLTETQVKIWFQNRRYKTK RKQLSSELG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 69 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8370.702 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2L9R . "Solution Nmr Structure Of Homeobox Domain Of Homeobox Protein Nkx-3.1 From Homo Sapiens, Northeast Structural Genomics Consorti" . . . . . 100.00 69 100.00 100.00 7.10e-41 . . . . 17484 1 2 no GB EHH64050 . "Homeobox protein NK-3-like protein A, partial [Macaca fascicularis]" . . . . . 85.51 152 98.31 98.31 5.94e-32 . . . . 17484 1 3 no GB KFO38111 . "Homeobox protein Nkx-3.1 [Fukomys damarensis]" . . . . . 84.06 338 98.28 100.00 5.04e-29 . . . . 17484 1 4 no REF XP_012928836 . "PREDICTED: homeobox protein Nkx-3.1 [Heterocephalus glaber]" . . . . . 84.06 392 98.28 100.00 3.47e-30 . . . . 17484 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 . 17484 1 2 . GLY . 17484 1 3 . HIS . 17484 1 4 . HIS . 17484 1 5 . HIS . 17484 1 6 . HIS . 17484 1 7 . HIS . 17484 1 8 . HIS . 17484 1 9 . SER . 17484 1 10 . HIS . 17484 1 11 . MET . 17484 1 12 . SER . 17484 1 13 . HIS . 17484 1 14 . THR . 17484 1 15 . GLN . 17484 1 16 . VAL . 17484 1 17 . ILE . 17484 1 18 . GLU . 17484 1 19 . LEU . 17484 1 20 . GLU . 17484 1 21 . ARG . 17484 1 22 . LYS . 17484 1 23 . PHE . 17484 1 24 . SER . 17484 1 25 . HIS . 17484 1 26 . GLN . 17484 1 27 . LYS . 17484 1 28 . TYR . 17484 1 29 . LEU . 17484 1 30 . SER . 17484 1 31 . ALA . 17484 1 32 . PRO . 17484 1 33 . GLU . 17484 1 34 . ARG . 17484 1 35 . ALA . 17484 1 36 . HIS . 17484 1 37 . LEU . 17484 1 38 . ALA . 17484 1 39 . LYS . 17484 1 40 . ASN . 17484 1 41 . LEU . 17484 1 42 . LYS . 17484 1 43 . LEU . 17484 1 44 . THR . 17484 1 45 . GLU . 17484 1 46 . THR . 17484 1 47 . GLN . 17484 1 48 . VAL . 17484 1 49 . LYS . 17484 1 50 . ILE . 17484 1 51 . TRP . 17484 1 52 . PHE . 17484 1 53 . GLN . 17484 1 54 . ASN . 17484 1 55 . ARG . 17484 1 56 . ARG . 17484 1 57 . TYR . 17484 1 58 . LYS . 17484 1 59 . THR . 17484 1 60 . LYS . 17484 1 61 . ARG . 17484 1 62 . LYS . 17484 1 63 . GLN . 17484 1 64 . LEU . 17484 1 65 . SER . 17484 1 66 . SER . 17484 1 67 . GLU . 17484 1 68 . LEU . 17484 1 69 . GLY . 17484 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 17484 1 . GLY 2 2 17484 1 . HIS 3 3 17484 1 . HIS 4 4 17484 1 . HIS 5 5 17484 1 . HIS 6 6 17484 1 . HIS 7 7 17484 1 . HIS 8 8 17484 1 . SER 9 9 17484 1 . HIS 10 10 17484 1 . MET 11 11 17484 1 . SER 12 12 17484 1 . HIS 13 13 17484 1 . THR 14 14 17484 1 . GLN 15 15 17484 1 . VAL 16 16 17484 1 . ILE 17 17 17484 1 . GLU 18 18 17484 1 . LEU 19 19 17484 1 . GLU 20 20 17484 1 . ARG 21 21 17484 1 . LYS 22 22 17484 1 . PHE 23 23 17484 1 . SER 24 24 17484 1 . HIS 25 25 17484 1 . GLN 26 26 17484 1 . LYS 27 27 17484 1 . TYR 28 28 17484 1 . LEU 29 29 17484 1 . SER 30 30 17484 1 . ALA 31 31 17484 1 . PRO 32 32 17484 1 . GLU 33 33 17484 1 . ARG 34 34 17484 1 . ALA 35 35 17484 1 . HIS 36 36 17484 1 . LEU 37 37 17484 1 . ALA 38 38 17484 1 . LYS 39 39 17484 1 . ASN 40 40 17484 1 . LEU 41 41 17484 1 . LYS 42 42 17484 1 . LEU 43 43 17484 1 . THR 44 44 17484 1 . GLU 45 45 17484 1 . THR 46 46 17484 1 . GLN 47 47 17484 1 . VAL 48 48 17484 1 . LYS 49 49 17484 1 . ILE 50 50 17484 1 . TRP 51 51 17484 1 . PHE 52 52 17484 1 . GLN 53 53 17484 1 . ASN 54 54 17484 1 . ARG 55 55 17484 1 . ARG 56 56 17484 1 . TYR 57 57 17484 1 . LYS 58 58 17484 1 . THR 59 59 17484 1 . LYS 60 60 17484 1 . ARG 61 61 17484 1 . LYS 62 62 17484 1 . GLN 63 63 17484 1 . LEU 64 64 17484 1 . SER 65 65 17484 1 . SER 66 66 17484 1 . GLU 67 67 17484 1 . LEU 68 68 17484 1 . GLY 69 69 17484 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 17484 _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 $HR6470A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . ; Homeobox protein Nkx-3.1 Q99801 (NKX31_HUMAN) ; . . 17484 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 17484 _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 $HR6470A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET 14-15C' . . . . . . 17484 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NC _Sample.Sf_category sample _Sample.Sf_framecode sample_NC _Sample.Entry_ID 17484 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.69 mM [U-100% 13C; U-100% 15N] HR6470A, 90% H2O/10% D2O; NMR buffer 6.5 -- 0.02% NaN3, 10mM DTT, 5mM CaCL2, 100mM NaCL, 1x Proteinase Inhibitors, 20mM MES pH 6.5, 10% D2O, 50uM DSS' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HR6470A '[U-100% 13C; U-100% 15N]' . . 1 $HR6470A . . 0.69 . . mM . . . . 17484 1 2 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 17484 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 17484 1 4 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 17484 1 5 MES 'natural abundance' . . . . . . 20 . . mM . . . . 17484 1 6 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 17484 1 7 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 17484 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17484 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17484 1 stop_ save_ save_sample_NC5 _Sample.Sf_category sample _Sample.Sf_framecode sample_NC5 _Sample.Entry_ID 17484 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.65 mM [U-5% 13C; U-100% 15N] HR6470A, 90% H2O/10% D2O; NMR buffer 6.5 -- 0.02% NaN3, 10mM DTT, 5mM CaCL2, 100mM NaCL, 1x Proteinase Inhibitors, 20mM MES pH 6.5, 10% D2O, 50uM DSS' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HR6470A '[U-5% 13C; U-100% 15N]' . . 1 $HR6470A . . 0.65 . . mM . . . . 17484 2 2 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 17484 2 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 17484 2 4 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 17484 2 5 MES 'natural abundance' . . . . . . 20 . . mM . . . . 17484 2 6 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 17484 2 7 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 17484 2 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17484 2 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17484 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 17484 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 17484 1 pressure 1 . atm 17484 1 temperature 298 . K 17484 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17484 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17484 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17484 1 refinement 17484 1 'structure solution' 17484 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17484 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17484 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17484 2 refinement 17484 2 'structure solution' 17484 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 17484 _Software.ID 3 _Software.Name AutoStruct _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 17484 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17484 3 refinement 17484 3 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 17484 _Software.ID 4 _Software.Name AutoAssign _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 17484 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17484 4 'data analysis' 17484 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17484 _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' . . 17484 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17484 5 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17484 _Software.ID 6 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17484 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17484 6 'data analysis' 17484 6 'peak picking' 17484 6 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17484 _Software.ID 7 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17484 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17484 7 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17484 _Software.ID 8 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17484 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17484 8 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 17484 _Software.ID 9 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Cornilescu, Delaglio and Bax' . . 17484 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17484 9 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 17484 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17484 _NMR_spectrometer.ID 2 _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 17484 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . 1 $citations 17484 1 2 spectrometer_2 Varian INOVA . 600 . . . 17484 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 17484 _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' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17484 1 2 '2D 1H-13C HSQC' yes . . . . . . . . . . 2 $sample_NC5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17484 1 3 '3D HNCO' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17484 1 4 '3D CBCA(CO)NH' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17484 1 5 '3D HNCACB' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17484 1 6 '3D 1H-13C arom NOESY' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17484 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17484 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 17484 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N 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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/NHSQC/ . . . . . . . 17484 1 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/NHSQC/ . . . . . . . 17484 1 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/NHSQC/ . . . . . . . 17484 1 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/NHSQC/ . . . . . . . 17484 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 17484 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-13C 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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/chsqc_me/ . . . . . . . 17484 2 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/chsqc_me/ . . . . . . . 17484 2 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/chsqc_me/ . . . . . . . 17484 2 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/chsqc_me/ . . . . . . . 17484 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 17484 _NMR_spec_expt.ID 3 _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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNCO/ . . . . . . . 17484 3 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNCO/ . . . . . . . 17484 3 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNCO/ . . . . . . . 17484 3 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNCO/ . . . . . . . 17484 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 17484 _NMR_spec_expt.ID 4 _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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNcoCACB/ . . . . . . . 17484 4 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNcoCACB/ . . . . . . . 17484 4 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNcoCACB/ . . . . . . . 17484 4 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNcoCACB/ . . . . . . . 17484 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 17484 _NMR_spec_expt.ID 5 _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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNCACB/ . . . . . . . 17484 5 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNCACB/ . . . . . . . 17484 5 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNCACB/ . . . . . . . 17484 5 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/HNCACB/ . . . . . . . 17484 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 17484 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-13C arom 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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/aronoesy/ . . . . . . . 17484 6 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/aronoesy/ . . . . . . . 17484 6 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/aronoesy/ . . . . . . . 17484 6 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/aronoesy/ . . . . . . . 17484 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 17484 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H 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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/simnoesy/ . . . . . . . 17484 7 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/simnoesy/ . . . . . . . 17484 7 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/simnoesy/ . . . . . . . 17484 7 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr17484/timedomain_data/b8/simnoesy/ . . . . . . . 17484 7 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 17484 _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 . . . 1 $citations . . 1 $citations 17484 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $citations . . 1 $citations 17484 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $citations . . 1 $citations 17484 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 17484 _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' . . . 17484 1 3 '3D HNCO' . . . 17484 1 5 '3D HNCACB' . . . 17484 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' . . . 17484 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 10 10 HIS HA H 1 4.687 0.020 . 1 . . . . 10 HIS HA . 17484 1 2 . 1 1 10 10 HIS HB2 H 1 3.201 0.020 . 2 . . . . 10 HIS HB2 . 17484 1 3 . 1 1 10 10 HIS HB3 H 1 3.106 0.020 . 2 . . . . 10 HIS HB3 . 17484 1 4 . 1 1 10 10 HIS HD2 H 1 7.067 0.020 . 1 . . . . 10 HIS HD2 . 17484 1 5 . 1 1 10 10 HIS C C 13 175.190 0.400 . 1 . . . . 10 HIS C . 17484 1 6 . 1 1 10 10 HIS CA C 13 56.002 0.400 . 1 . . . . 10 HIS CA . 17484 1 7 . 1 1 10 10 HIS CB C 13 30.634 0.400 . 1 . . . . 10 HIS CB . 17484 1 8 . 1 1 10 10 HIS CD2 C 13 119.578 0.400 . 1 . . . . 10 HIS CD2 . 17484 1 9 . 1 1 11 11 MET H H 1 8.234 0.020 . 1 . . . . 11 MET H . 17484 1 10 . 1 1 11 11 MET HA H 1 4.659 0.020 . 1 . . . . 11 MET HA . 17484 1 11 . 1 1 11 11 MET HB2 H 1 1.996 0.020 . 2 . . . . 11 MET HB2 . 17484 1 12 . 1 1 11 11 MET HB3 H 1 1.835 0.020 . 2 . . . . 11 MET HB3 . 17484 1 13 . 1 1 11 11 MET HG2 H 1 2.386 0.020 . 2 . . . . 11 MET HG2 . 17484 1 14 . 1 1 11 11 MET HG3 H 1 2.484 0.020 . 2 . . . . 11 MET HG3 . 17484 1 15 . 1 1 11 11 MET C C 13 175.775 0.400 . 1 . . . . 11 MET C . 17484 1 16 . 1 1 11 11 MET CA C 13 55.347 0.400 . 1 . . . . 11 MET CA . 17484 1 17 . 1 1 11 11 MET CB C 13 34.981 0.400 . 1 . . . . 11 MET CB . 17484 1 18 . 1 1 11 11 MET CG C 13 32.805 0.400 . 1 . . . . 11 MET CG . 17484 1 19 . 1 1 11 11 MET N N 15 121.293 0.400 . 1 . . . . 11 MET N . 17484 1 20 . 1 1 12 12 SER H H 1 9.360 0.020 . 1 . . . . 12 SER H . 17484 1 21 . 1 1 12 12 SER HA H 1 4.586 0.020 . 1 . . . . 12 SER HA . 17484 1 22 . 1 1 12 12 SER HB2 H 1 4.374 0.020 . 2 . . . . 12 SER HB2 . 17484 1 23 . 1 1 12 12 SER HB3 H 1 3.948 0.020 . 2 . . . . 12 SER HB3 . 17484 1 24 . 1 1 12 12 SER CA C 13 56.516 0.400 . 1 . . . . 12 SER CA . 17484 1 25 . 1 1 12 12 SER CB C 13 65.530 0.400 . 1 . . . . 12 SER CB . 17484 1 26 . 1 1 12 12 SER N N 15 119.618 0.400 . 1 . . . . 12 SER N . 17484 1 27 . 1 1 13 13 HIS HA H 1 4.375 0.020 . 1 . . . . 13 HIS HA . 17484 1 28 . 1 1 13 13 HIS HB2 H 1 3.212 0.020 . 2 . . . . 13 HIS HB2 . 17484 1 29 . 1 1 13 13 HIS HB3 H 1 3.272 0.020 . 2 . . . . 13 HIS HB3 . 17484 1 30 . 1 1 13 13 HIS HD2 H 1 7.121 0.020 . 1 . . . . 13 HIS HD2 . 17484 1 31 . 1 1 13 13 HIS C C 13 176.950 0.400 . 1 . . . . 13 HIS C . 17484 1 32 . 1 1 13 13 HIS CA C 13 59.745 0.400 . 1 . . . . 13 HIS CA . 17484 1 33 . 1 1 13 13 HIS CB C 13 29.607 0.400 . 1 . . . . 13 HIS CB . 17484 1 34 . 1 1 13 13 HIS CD2 C 13 119.520 0.400 . 1 . . . . 13 HIS CD2 . 17484 1 35 . 1 1 14 14 THR H H 1 7.917 0.020 . 1 . . . . 14 THR H . 17484 1 36 . 1 1 14 14 THR HA H 1 3.812 0.020 . 1 . . . . 14 THR HA . 17484 1 37 . 1 1 14 14 THR HB H 1 4.045 0.020 . 1 . . . . 14 THR HB . 17484 1 38 . 1 1 14 14 THR HG21 H 1 1.208 0.020 . 1 . . . . 14 THR HG21 . 17484 1 39 . 1 1 14 14 THR HG22 H 1 1.208 0.020 . 1 . . . . 14 THR HG21 . 17484 1 40 . 1 1 14 14 THR HG23 H 1 1.208 0.020 . 1 . . . . 14 THR HG21 . 17484 1 41 . 1 1 14 14 THR C C 13 176.087 0.400 . 1 . . . . 14 THR C . 17484 1 42 . 1 1 14 14 THR CA C 13 65.624 0.400 . 1 . . . . 14 THR CA . 17484 1 43 . 1 1 14 14 THR CB C 13 68.516 0.400 . 1 . . . . 14 THR CB . 17484 1 44 . 1 1 14 14 THR CG2 C 13 21.815 0.400 . 1 . . . . 14 THR CG2 . 17484 1 45 . 1 1 14 14 THR N N 15 111.332 0.400 . 1 . . . . 14 THR N . 17484 1 46 . 1 1 15 15 GLN H H 1 7.507 0.020 . 1 . . . . 15 GLN H . 17484 1 47 . 1 1 15 15 GLN HA H 1 3.793 0.020 . 1 . . . . 15 GLN HA . 17484 1 48 . 1 1 15 15 GLN HB2 H 1 2.504 0.020 . 2 . . . . 15 GLN HB2 . 17484 1 49 . 1 1 15 15 GLN HB3 H 1 1.633 0.020 . 2 . . . . 15 GLN HB3 . 17484 1 50 . 1 1 15 15 GLN HG2 H 1 2.298 0.020 . 2 . . . . 15 GLN HG2 . 17484 1 51 . 1 1 15 15 GLN HG3 H 1 2.485 0.020 . 2 . . . . 15 GLN HG3 . 17484 1 52 . 1 1 15 15 GLN HE21 H 1 7.795 0.020 . 2 . . . . 15 GLN HE21 . 17484 1 53 . 1 1 15 15 GLN HE22 H 1 6.693 0.020 . 2 . . . . 15 GLN HE22 . 17484 1 54 . 1 1 15 15 GLN C C 13 176.854 0.400 . 1 . . . . 15 GLN C . 17484 1 55 . 1 1 15 15 GLN CA C 13 59.351 0.400 . 1 . . . . 15 GLN CA . 17484 1 56 . 1 1 15 15 GLN CB C 13 28.067 0.400 . 1 . . . . 15 GLN CB . 17484 1 57 . 1 1 15 15 GLN CG C 13 35.208 0.400 . 1 . . . . 15 GLN CG . 17484 1 58 . 1 1 15 15 GLN N N 15 120.358 0.400 . 1 . . . . 15 GLN N . 17484 1 59 . 1 1 15 15 GLN NE2 N 15 112.243 0.400 . 1 . . . . 15 GLN NE2 . 17484 1 60 . 1 1 16 16 VAL H H 1 7.825 0.020 . 1 . . . . 16 VAL H . 17484 1 61 . 1 1 16 16 VAL HA H 1 3.225 0.020 . 1 . . . . 16 VAL HA . 17484 1 62 . 1 1 16 16 VAL HB H 1 2.074 0.020 . 1 . . . . 16 VAL HB . 17484 1 63 . 1 1 16 16 VAL HG11 H 1 1.034 0.020 . 2 . . . . 16 VAL HG11 . 17484 1 64 . 1 1 16 16 VAL HG12 H 1 1.034 0.020 . 2 . . . . 16 VAL HG11 . 17484 1 65 . 1 1 16 16 VAL HG13 H 1 1.034 0.020 . 2 . . . . 16 VAL HG11 . 17484 1 66 . 1 1 16 16 VAL HG21 H 1 1.014 0.020 . 2 . . . . 16 VAL HG21 . 17484 1 67 . 1 1 16 16 VAL HG22 H 1 1.014 0.020 . 2 . . . . 16 VAL HG21 . 17484 1 68 . 1 1 16 16 VAL HG23 H 1 1.014 0.020 . 2 . . . . 16 VAL HG21 . 17484 1 69 . 1 1 16 16 VAL C C 13 177.405 0.400 . 1 . . . . 16 VAL C . 17484 1 70 . 1 1 16 16 VAL CA C 13 67.297 0.400 . 1 . . . . 16 VAL CA . 17484 1 71 . 1 1 16 16 VAL CB C 13 31.488 0.400 . 1 . . . . 16 VAL CB . 17484 1 72 . 1 1 16 16 VAL CG1 C 13 21.875 0.400 . 1 . . . . 16 VAL CG1 . 17484 1 73 . 1 1 16 16 VAL CG2 C 13 23.283 0.400 . 1 . . . . 16 VAL CG2 . 17484 1 74 . 1 1 16 16 VAL N N 15 117.358 0.400 . 1 . . . . 16 VAL N . 17484 1 75 . 1 1 17 17 ILE H H 1 8.010 0.020 . 1 . . . . 17 ILE H . 17484 1 76 . 1 1 17 17 ILE HA H 1 3.685 0.020 . 1 . . . . 17 ILE HA . 17484 1 77 . 1 1 17 17 ILE HB H 1 1.838 0.020 . 1 . . . . 17 ILE HB . 17484 1 78 . 1 1 17 17 ILE HG12 H 1 1.083 0.020 . 2 . . . . 17 ILE HG12 . 17484 1 79 . 1 1 17 17 ILE HG13 H 1 1.376 0.020 . 2 . . . . 17 ILE HG13 . 17484 1 80 . 1 1 17 17 ILE HG21 H 1 0.806 0.020 . 1 . . . . 17 ILE HG21 . 17484 1 81 . 1 1 17 17 ILE HG22 H 1 0.806 0.020 . 1 . . . . 17 ILE HG21 . 17484 1 82 . 1 1 17 17 ILE HG23 H 1 0.806 0.020 . 1 . . . . 17 ILE HG21 . 17484 1 83 . 1 1 17 17 ILE HD11 H 1 0.700 0.020 . 1 . . . . 17 ILE HD11 . 17484 1 84 . 1 1 17 17 ILE HD12 H 1 0.700 0.020 . 1 . . . . 17 ILE HD11 . 17484 1 85 . 1 1 17 17 ILE HD13 H 1 0.700 0.020 . 1 . . . . 17 ILE HD11 . 17484 1 86 . 1 1 17 17 ILE C C 13 179.130 0.400 . 1 . . . . 17 ILE C . 17484 1 87 . 1 1 17 17 ILE CA C 13 64.320 0.400 . 1 . . . . 17 ILE CA . 17484 1 88 . 1 1 17 17 ILE CB C 13 37.267 0.400 . 1 . . . . 17 ILE CB . 17484 1 89 . 1 1 17 17 ILE CG1 C 13 28.437 0.400 . 1 . . . . 17 ILE CG1 . 17484 1 90 . 1 1 17 17 ILE CG2 C 13 17.207 0.400 . 1 . . . . 17 ILE CG2 . 17484 1 91 . 1 1 17 17 ILE CD1 C 13 12.317 0.400 . 1 . . . . 17 ILE CD1 . 17484 1 92 . 1 1 17 17 ILE N N 15 118.342 0.400 . 1 . . . . 17 ILE N . 17484 1 93 . 1 1 18 18 GLU H H 1 7.552 0.020 . 1 . . . . 18 GLU H . 17484 1 94 . 1 1 18 18 GLU HA H 1 4.194 0.020 . 1 . . . . 18 GLU HA . 17484 1 95 . 1 1 18 18 GLU HB2 H 1 1.995 0.020 . 1 . . . . 18 GLU HB2 . 17484 1 96 . 1 1 18 18 GLU HB3 H 1 1.995 0.020 . 1 . . . . 18 GLU HB3 . 17484 1 97 . 1 1 18 18 GLU HG2 H 1 2.276 0.020 . 2 . . . . 18 GLU HG2 . 17484 1 98 . 1 1 18 18 GLU HG3 H 1 2.407 0.020 . 2 . . . . 18 GLU HG3 . 17484 1 99 . 1 1 18 18 GLU C C 13 179.730 0.400 . 1 . . . . 18 GLU C . 17484 1 100 . 1 1 18 18 GLU CA C 13 58.414 0.400 . 1 . . . . 18 GLU CA . 17484 1 101 . 1 1 18 18 GLU CB C 13 29.574 0.400 . 1 . . . . 18 GLU CB . 17484 1 102 . 1 1 18 18 GLU CG C 13 35.247 0.400 . 1 . . . . 18 GLU CG . 17484 1 103 . 1 1 18 18 GLU N N 15 119.233 0.400 . 1 . . . . 18 GLU N . 17484 1 104 . 1 1 19 19 LEU H H 1 7.984 0.020 . 1 . . . . 19 LEU H . 17484 1 105 . 1 1 19 19 LEU HA H 1 3.640 0.020 . 1 . . . . 19 LEU HA . 17484 1 106 . 1 1 19 19 LEU HB2 H 1 0.709 0.020 . 2 . . . . 19 LEU HB2 . 17484 1 107 . 1 1 19 19 LEU HB3 H 1 -0.755 0.020 . 2 . . . . 19 LEU HB3 . 17484 1 108 . 1 1 19 19 LEU HG H 1 1.241 0.020 . 1 . . . . 19 LEU HG . 17484 1 109 . 1 1 19 19 LEU HD11 H 1 -0.280 0.020 . 2 . . . . 19 LEU HD11 . 17484 1 110 . 1 1 19 19 LEU HD12 H 1 -0.280 0.020 . 2 . . . . 19 LEU HD11 . 17484 1 111 . 1 1 19 19 LEU HD13 H 1 -0.280 0.020 . 2 . . . . 19 LEU HD11 . 17484 1 112 . 1 1 19 19 LEU HD21 H 1 0.534 0.020 . 2 . . . . 19 LEU HD21 . 17484 1 113 . 1 1 19 19 LEU HD22 H 1 0.534 0.020 . 2 . . . . 19 LEU HD21 . 17484 1 114 . 1 1 19 19 LEU HD23 H 1 0.534 0.020 . 2 . . . . 19 LEU HD21 . 17484 1 115 . 1 1 19 19 LEU C C 13 177.812 0.400 . 1 . . . . 19 LEU C . 17484 1 116 . 1 1 19 19 LEU CA C 13 58.536 0.400 . 1 . . . . 19 LEU CA . 17484 1 117 . 1 1 19 19 LEU CB C 13 37.720 0.400 . 1 . . . . 19 LEU CB . 17484 1 118 . 1 1 19 19 LEU CG C 13 25.696 0.400 . 1 . . . . 19 LEU CG . 17484 1 119 . 1 1 19 19 LEU CD1 C 13 24.602 0.400 . 1 . . . . 19 LEU CD1 . 17484 1 120 . 1 1 19 19 LEU CD2 C 13 23.510 0.400 . 1 . . . . 19 LEU CD2 . 17484 1 121 . 1 1 19 19 LEU N N 15 124.248 0.400 . 1 . . . . 19 LEU N . 17484 1 122 . 1 1 20 20 GLU H H 1 8.409 0.020 . 1 . . . . 20 GLU H . 17484 1 123 . 1 1 20 20 GLU HA H 1 4.221 0.020 . 1 . . . . 20 GLU HA . 17484 1 124 . 1 1 20 20 GLU HB2 H 1 2.164 0.020 . 2 . . . . 20 GLU HB2 . 17484 1 125 . 1 1 20 20 GLU HB3 H 1 2.040 0.020 . 2 . . . . 20 GLU HB3 . 17484 1 126 . 1 1 20 20 GLU HG2 H 1 2.463 0.020 . 2 . . . . 20 GLU HG2 . 17484 1 127 . 1 1 20 20 GLU HG3 H 1 2.423 0.020 . 2 . . . . 20 GLU HG3 . 17484 1 128 . 1 1 20 20 GLU C C 13 179.873 0.400 . 1 . . . . 20 GLU C . 17484 1 129 . 1 1 20 20 GLU CA C 13 59.068 0.400 . 1 . . . . 20 GLU CA . 17484 1 130 . 1 1 20 20 GLU CB C 13 28.888 0.400 . 1 . . . . 20 GLU CB . 17484 1 131 . 1 1 20 20 GLU CG C 13 35.401 0.400 . 1 . . . . 20 GLU CG . 17484 1 132 . 1 1 20 20 GLU N N 15 118.680 0.400 . 1 . . . . 20 GLU N . 17484 1 133 . 1 1 21 21 ARG H H 1 8.311 0.020 . 1 . . . . 21 ARG H . 17484 1 134 . 1 1 21 21 ARG HA H 1 4.071 0.020 . 1 . . . . 21 ARG HA . 17484 1 135 . 1 1 21 21 ARG HB2 H 1 1.966 0.020 . 2 . . . . 21 ARG HB2 . 17484 1 136 . 1 1 21 21 ARG HB3 H 1 1.969 0.020 . 2 . . . . 21 ARG HB3 . 17484 1 137 . 1 1 21 21 ARG HG2 H 1 1.859 0.020 . 2 . . . . 21 ARG HG2 . 17484 1 138 . 1 1 21 21 ARG HG3 H 1 1.604 0.020 . 2 . . . . 21 ARG HG3 . 17484 1 139 . 1 1 21 21 ARG HD2 H 1 3.200 0.020 . 2 . . . . 21 ARG HD2 . 17484 1 140 . 1 1 21 21 ARG HD3 H 1 3.234 0.020 . 2 . . . . 21 ARG HD3 . 17484 1 141 . 1 1 21 21 ARG C C 13 179.754 0.400 . 1 . . . . 21 ARG C . 17484 1 142 . 1 1 21 21 ARG CA C 13 59.555 0.400 . 1 . . . . 21 ARG CA . 17484 1 143 . 1 1 21 21 ARG CB C 13 30.194 0.400 . 1 . . . . 21 ARG CB . 17484 1 144 . 1 1 21 21 ARG CG C 13 27.310 0.400 . 1 . . . . 21 ARG CG . 17484 1 145 . 1 1 21 21 ARG CD C 13 43.431 0.400 . 1 . . . . 21 ARG CD . 17484 1 146 . 1 1 21 21 ARG N N 15 121.061 0.400 . 1 . . . . 21 ARG N . 17484 1 147 . 1 1 22 22 LYS H H 1 8.030 0.020 . 1 . . . . 22 LYS H . 17484 1 148 . 1 1 22 22 LYS HA H 1 4.351 0.020 . 1 . . . . 22 LYS HA . 17484 1 149 . 1 1 22 22 LYS HB2 H 1 2.056 0.020 . 2 . . . . 22 LYS HB2 . 17484 1 150 . 1 1 22 22 LYS HB3 H 1 2.380 0.020 . 2 . . . . 22 LYS HB3 . 17484 1 151 . 1 1 22 22 LYS HG2 H 1 1.714 0.020 . 2 . . . . 22 LYS HG2 . 17484 1 152 . 1 1 22 22 LYS HG3 H 1 1.678 0.020 . 2 . . . . 22 LYS HG3 . 17484 1 153 . 1 1 22 22 LYS HD2 H 1 1.819 0.020 . 2 . . . . 22 LYS HD2 . 17484 1 154 . 1 1 22 22 LYS HD3 H 1 1.960 0.020 . 2 . . . . 22 LYS HD3 . 17484 1 155 . 1 1 22 22 LYS HE2 H 1 2.802 0.020 . 2 . . . . 22 LYS HE2 . 17484 1 156 . 1 1 22 22 LYS HE3 H 1 2.950 0.020 . 2 . . . . 22 LYS HE3 . 17484 1 157 . 1 1 22 22 LYS C C 13 178.052 0.400 . 1 . . . . 22 LYS C . 17484 1 158 . 1 1 22 22 LYS CA C 13 57.923 0.400 . 1 . . . . 22 LYS CA . 17484 1 159 . 1 1 22 22 LYS CB C 13 30.619 0.400 . 1 . . . . 22 LYS CB . 17484 1 160 . 1 1 22 22 LYS CG C 13 24.774 0.400 . 1 . . . . 22 LYS CG . 17484 1 161 . 1 1 22 22 LYS CD C 13 27.946 0.400 . 1 . . . . 22 LYS CD . 17484 1 162 . 1 1 22 22 LYS CE C 13 42.078 0.400 . 1 . . . . 22 LYS CE . 17484 1 163 . 1 1 22 22 LYS N N 15 120.920 0.400 . 1 . . . . 22 LYS N . 17484 1 164 . 1 1 23 23 PHE H H 1 8.995 0.020 . 1 . . . . 23 PHE H . 17484 1 165 . 1 1 23 23 PHE HA H 1 4.757 0.020 . 1 . . . . 23 PHE HA . 17484 1 166 . 1 1 23 23 PHE HB2 H 1 3.154 0.020 . 2 . . . . 23 PHE HB2 . 17484 1 167 . 1 1 23 23 PHE HB3 H 1 3.079 0.020 . 2 . . . . 23 PHE HB3 . 17484 1 168 . 1 1 23 23 PHE HD1 H 1 7.059 0.020 . 1 . . . . 23 PHE HD1 . 17484 1 169 . 1 1 23 23 PHE HD2 H 1 7.059 0.020 . 1 . . . . 23 PHE HD2 . 17484 1 170 . 1 1 23 23 PHE HE1 H 1 7.174 0.020 . 1 . . . . 23 PHE HE1 . 17484 1 171 . 1 1 23 23 PHE HE2 H 1 7.174 0.020 . 1 . . . . 23 PHE HE2 . 17484 1 172 . 1 1 23 23 PHE HZ H 1 6.946 0.020 . 1 . . . . 23 PHE HZ . 17484 1 173 . 1 1 23 23 PHE C C 13 176.255 0.400 . 1 . . . . 23 PHE C . 17484 1 174 . 1 1 23 23 PHE CA C 13 60.132 0.400 . 1 . . . . 23 PHE CA . 17484 1 175 . 1 1 23 23 PHE CB C 13 39.316 0.400 . 1 . . . . 23 PHE CB . 17484 1 176 . 1 1 23 23 PHE CD1 C 13 132.367 0.400 . 1 . . . . 23 PHE CD1 . 17484 1 177 . 1 1 23 23 PHE CD2 C 13 132.511 0.400 . 1 . . . . 23 PHE CD2 . 17484 1 178 . 1 1 23 23 PHE CE1 C 13 130.753 0.400 . 1 . . . . 23 PHE CE1 . 17484 1 179 . 1 1 23 23 PHE CE2 C 13 130.600 0.400 . 1 . . . . 23 PHE CE2 . 17484 1 180 . 1 1 23 23 PHE CZ C 13 128.825 0.400 . 1 . . . . 23 PHE CZ . 17484 1 181 . 1 1 23 23 PHE N N 15 121.576 0.400 . 1 . . . . 23 PHE N . 17484 1 182 . 1 1 24 24 SER H H 1 8.128 0.020 . 1 . . . . 24 SER H . 17484 1 183 . 1 1 24 24 SER HA H 1 4.078 0.020 . 1 . . . . 24 SER HA . 17484 1 184 . 1 1 24 24 SER HB2 H 1 3.969 0.020 . 2 . . . . 24 SER HB2 . 17484 1 185 . 1 1 24 24 SER HB3 H 1 3.971 0.020 . 2 . . . . 24 SER HB3 . 17484 1 186 . 1 1 24 24 SER C C 13 174.530 0.400 . 1 . . . . 24 SER C . 17484 1 187 . 1 1 24 24 SER CA C 13 61.105 0.400 . 1 . . . . 24 SER CA . 17484 1 188 . 1 1 24 24 SER CB C 13 63.026 0.400 . 1 . . . . 24 SER CB . 17484 1 189 . 1 1 24 24 SER N N 15 111.736 0.400 . 1 . . . . 24 SER N . 17484 1 190 . 1 1 25 25 HIS H H 1 7.635 0.020 . 1 . . . . 25 HIS H . 17484 1 191 . 1 1 25 25 HIS HA H 1 4.699 0.020 . 1 . . . . 25 HIS HA . 17484 1 192 . 1 1 25 25 HIS HB2 H 1 3.371 0.020 . 2 . . . . 25 HIS HB2 . 17484 1 193 . 1 1 25 25 HIS HB3 H 1 3.307 0.020 . 2 . . . . 25 HIS HB3 . 17484 1 194 . 1 1 25 25 HIS HD2 H 1 7.306 0.020 . 1 . . . . 25 HIS HD2 . 17484 1 195 . 1 1 25 25 HIS C C 13 174.865 0.400 . 1 . . . . 25 HIS C . 17484 1 196 . 1 1 25 25 HIS CA C 13 56.948 0.400 . 1 . . . . 25 HIS CA . 17484 1 197 . 1 1 25 25 HIS CB C 13 31.203 0.400 . 1 . . . . 25 HIS CB . 17484 1 198 . 1 1 25 25 HIS CD2 C 13 120.871 0.400 . 1 . . . . 25 HIS CD2 . 17484 1 199 . 1 1 25 25 HIS N N 15 118.436 0.400 . 1 . . . . 25 HIS N . 17484 1 200 . 1 1 26 26 GLN H H 1 8.506 0.020 . 1 . . . . 26 GLN H . 17484 1 201 . 1 1 26 26 GLN HA H 1 4.486 0.020 . 1 . . . . 26 GLN HA . 17484 1 202 . 1 1 26 26 GLN HB2 H 1 2.022 0.020 . 1 . . . . 26 GLN HB2 . 17484 1 203 . 1 1 26 26 GLN HB3 H 1 2.022 0.020 . 1 . . . . 26 GLN HB3 . 17484 1 204 . 1 1 26 26 GLN HG2 H 1 2.288 0.020 . 1 . . . . 26 GLN HG2 . 17484 1 205 . 1 1 26 26 GLN HG3 H 1 2.289 0.020 . 1 . . . . 26 GLN HG3 . 17484 1 206 . 1 1 26 26 GLN HE21 H 1 7.402 0.020 . 2 . . . . 26 GLN HE21 . 17484 1 207 . 1 1 26 26 GLN HE22 H 1 7.645 0.020 . 2 . . . . 26 GLN HE22 . 17484 1 208 . 1 1 26 26 GLN C C 13 171.797 0.400 . 1 . . . . 26 GLN C . 17484 1 209 . 1 1 26 26 GLN CA C 13 55.435 0.400 . 1 . . . . 26 GLN CA . 17484 1 210 . 1 1 26 26 GLN CB C 13 31.797 0.400 . 1 . . . . 26 GLN CB . 17484 1 211 . 1 1 26 26 GLN CG C 13 34.105 0.400 . 1 . . . . 26 GLN CG . 17484 1 212 . 1 1 26 26 GLN N N 15 121.108 0.400 . 1 . . . . 26 GLN N . 17484 1 213 . 1 1 26 26 GLN NE2 N 15 113.367 0.400 . 1 . . . . 26 GLN NE2 . 17484 1 214 . 1 1 27 27 LYS H H 1 8.121 0.020 . 1 . . . . 27 LYS H . 17484 1 215 . 1 1 27 27 LYS HA H 1 3.902 0.020 . 1 . . . . 27 LYS HA . 17484 1 216 . 1 1 27 27 LYS HB2 H 1 1.418 0.020 . 2 . . . . 27 LYS HB2 . 17484 1 217 . 1 1 27 27 LYS HB3 H 1 1.560 0.020 . 2 . . . . 27 LYS HB3 . 17484 1 218 . 1 1 27 27 LYS HG2 H 1 0.632 0.020 . 2 . . . . 27 LYS HG2 . 17484 1 219 . 1 1 27 27 LYS HG3 H 1 1.156 0.020 . 2 . . . . 27 LYS HG3 . 17484 1 220 . 1 1 27 27 LYS HD2 H 1 1.231 0.020 . 2 . . . . 27 LYS HD2 . 17484 1 221 . 1 1 27 27 LYS HD3 H 1 1.334 0.020 . 2 . . . . 27 LYS HD3 . 17484 1 222 . 1 1 27 27 LYS HE2 H 1 2.836 0.020 . 2 . . . . 27 LYS HE2 . 17484 1 223 . 1 1 27 27 LYS HE3 H 1 2.763 0.020 . 2 . . . . 27 LYS HE3 . 17484 1 224 . 1 1 27 27 LYS C C 13 174.625 0.400 . 1 . . . . 27 LYS C . 17484 1 225 . 1 1 27 27 LYS CA C 13 56.759 0.400 . 1 . . . . 27 LYS CA . 17484 1 226 . 1 1 27 27 LYS CB C 13 32.954 0.400 . 1 . . . . 27 LYS CB . 17484 1 227 . 1 1 27 27 LYS CG C 13 24.910 0.400 . 1 . . . . 27 LYS CG . 17484 1 228 . 1 1 27 27 LYS CD C 13 28.522 0.400 . 1 . . . . 27 LYS CD . 17484 1 229 . 1 1 27 27 LYS CE C 13 42.400 0.400 . 1 . . . . 27 LYS CE . 17484 1 230 . 1 1 27 27 LYS N N 15 119.983 0.400 . 1 . . . . 27 LYS N . 17484 1 231 . 1 1 28 28 TYR H H 1 7.503 0.020 . 1 . . . . 28 TYR H . 17484 1 232 . 1 1 28 28 TYR HA H 1 4.719 0.020 . 1 . . . . 28 TYR HA . 17484 1 233 . 1 1 28 28 TYR HB2 H 1 2.946 0.020 . 2 . . . . 28 TYR HB2 . 17484 1 234 . 1 1 28 28 TYR HB3 H 1 2.717 0.020 . 2 . . . . 28 TYR HB3 . 17484 1 235 . 1 1 28 28 TYR HD1 H 1 7.127 0.020 . 1 . . . . 28 TYR HD1 . 17484 1 236 . 1 1 28 28 TYR HD2 H 1 7.127 0.020 . 1 . . . . 28 TYR HD2 . 17484 1 237 . 1 1 28 28 TYR HE1 H 1 6.789 0.020 . 1 . . . . 28 TYR HE1 . 17484 1 238 . 1 1 28 28 TYR HE2 H 1 6.789 0.020 . 1 . . . . 28 TYR HE2 . 17484 1 239 . 1 1 28 28 TYR C C 13 174.529 0.400 . 1 . . . . 28 TYR C . 17484 1 240 . 1 1 28 28 TYR CA C 13 56.378 0.400 . 1 . . . . 28 TYR CA . 17484 1 241 . 1 1 28 28 TYR CB C 13 41.184 0.400 . 1 . . . . 28 TYR CB . 17484 1 242 . 1 1 28 28 TYR CD1 C 13 133.552 0.400 . 1 . . . . 28 TYR CD1 . 17484 1 243 . 1 1 28 28 TYR CD2 C 13 133.605 0.400 . 1 . . . . 28 TYR CD2 . 17484 1 244 . 1 1 28 28 TYR CE1 C 13 117.713 0.400 . 1 . . . . 28 TYR CE1 . 17484 1 245 . 1 1 28 28 TYR CE2 C 13 117.910 0.400 . 1 . . . . 28 TYR CE2 . 17484 1 246 . 1 1 28 28 TYR N N 15 113.084 0.400 . 1 . . . . 28 TYR N . 17484 1 247 . 1 1 29 29 LEU H H 1 8.503 0.020 . 1 . . . . 29 LEU H . 17484 1 248 . 1 1 29 29 LEU HA H 1 4.584 0.020 . 1 . . . . 29 LEU HA . 17484 1 249 . 1 1 29 29 LEU HB2 H 1 1.243 0.020 . 2 . . . . 29 LEU HB2 . 17484 1 250 . 1 1 29 29 LEU HB3 H 1 1.461 0.020 . 2 . . . . 29 LEU HB3 . 17484 1 251 . 1 1 29 29 LEU HG H 1 0.741 0.020 . 1 . . . . 29 LEU HG . 17484 1 252 . 1 1 29 29 LEU HD11 H 1 0.148 0.020 . 2 . . . . 29 LEU HD11 . 17484 1 253 . 1 1 29 29 LEU HD12 H 1 0.148 0.020 . 2 . . . . 29 LEU HD11 . 17484 1 254 . 1 1 29 29 LEU HD13 H 1 0.148 0.020 . 2 . . . . 29 LEU HD11 . 17484 1 255 . 1 1 29 29 LEU HD21 H 1 0.461 0.020 . 2 . . . . 29 LEU HD21 . 17484 1 256 . 1 1 29 29 LEU HD22 H 1 0.461 0.020 . 2 . . . . 29 LEU HD21 . 17484 1 257 . 1 1 29 29 LEU HD23 H 1 0.461 0.020 . 2 . . . . 29 LEU HD21 . 17484 1 258 . 1 1 29 29 LEU C C 13 176.710 0.400 . 1 . . . . 29 LEU C . 17484 1 259 . 1 1 29 29 LEU CA C 13 53.057 0.400 . 1 . . . . 29 LEU CA . 17484 1 260 . 1 1 29 29 LEU CB C 13 44.306 0.400 . 1 . . . . 29 LEU CB . 17484 1 261 . 1 1 29 29 LEU CG C 13 26.770 0.400 . 1 . . . . 29 LEU CG . 17484 1 262 . 1 1 29 29 LEU CD1 C 13 26.449 0.400 . 1 . . . . 29 LEU CD1 . 17484 1 263 . 1 1 29 29 LEU CD2 C 13 23.312 0.400 . 1 . . . . 29 LEU CD2 . 17484 1 264 . 1 1 29 29 LEU N N 15 122.842 0.400 . 1 . . . . 29 LEU N . 17484 1 265 . 1 1 30 30 SER H H 1 8.979 0.020 . 1 . . . . 30 SER H . 17484 1 266 . 1 1 30 30 SER HA H 1 4.554 0.020 . 1 . . . . 30 SER HA . 17484 1 267 . 1 1 30 30 SER HB2 H 1 4.010 0.020 . 2 . . . . 30 SER HB2 . 17484 1 268 . 1 1 30 30 SER HB3 H 1 4.224 0.020 . 2 . . . . 30 SER HB3 . 17484 1 269 . 1 1 30 30 SER C C 13 174.313 0.400 . 1 . . . . 30 SER C . 17484 1 270 . 1 1 30 30 SER CA C 13 56.863 0.400 . 1 . . . . 30 SER CA . 17484 1 271 . 1 1 30 30 SER CB C 13 64.903 0.400 . 1 . . . . 30 SER CB . 17484 1 272 . 1 1 30 30 SER N N 15 118.858 0.400 . 1 . . . . 30 SER N . 17484 1 273 . 1 1 31 31 ALA H H 1 9.180 0.020 . 1 . . . . 31 ALA H . 17484 1 274 . 1 1 31 31 ALA HA H 1 4.211 0.020 . 1 . . . . 31 ALA HA . 17484 1 275 . 1 1 31 31 ALA HB1 H 1 1.558 0.020 . 1 . . . . 31 ALA HB1 . 17484 1 276 . 1 1 31 31 ALA HB2 H 1 1.558 0.020 . 1 . . . . 31 ALA HB1 . 17484 1 277 . 1 1 31 31 ALA HB3 H 1 1.558 0.020 . 1 . . . . 31 ALA HB1 . 17484 1 278 . 1 1 31 31 ALA CA C 13 57.187 0.400 . 1 . . . . 31 ALA CA . 17484 1 279 . 1 1 31 31 ALA CB C 13 15.325 0.400 . 1 . . . . 31 ALA CB . 17484 1 280 . 1 1 31 31 ALA N N 15 123.123 0.400 . 1 . . . . 31 ALA N . 17484 1 281 . 1 1 32 32 PRO HA H 1 4.381 0.020 . 1 . . . . 32 PRO HA . 17484 1 282 . 1 1 32 32 PRO HB2 H 1 1.796 0.020 . 2 . . . . 32 PRO HB2 . 17484 1 283 . 1 1 32 32 PRO HB3 H 1 2.308 0.020 . 2 . . . . 32 PRO HB3 . 17484 1 284 . 1 1 32 32 PRO HG2 H 1 1.981 0.020 . 2 . . . . 32 PRO HG2 . 17484 1 285 . 1 1 32 32 PRO HG3 H 1 2.098 0.020 . 2 . . . . 32 PRO HG3 . 17484 1 286 . 1 1 32 32 PRO HD2 H 1 3.912 0.020 . 2 . . . . 32 PRO HD2 . 17484 1 287 . 1 1 32 32 PRO HD3 H 1 3.799 0.020 . 2 . . . . 32 PRO HD3 . 17484 1 288 . 1 1 32 32 PRO C C 13 179.873 0.400 . 1 . . . . 32 PRO C . 17484 1 289 . 1 1 32 32 PRO CA C 13 65.822 0.400 . 1 . . . . 32 PRO CA . 17484 1 290 . 1 1 32 32 PRO CB C 13 30.877 0.400 . 1 . . . . 32 PRO CB . 17484 1 291 . 1 1 32 32 PRO CG C 13 28.378 0.400 . 1 . . . . 32 PRO CG . 17484 1 292 . 1 1 32 32 PRO CD C 13 50.036 0.400 . 1 . . . . 32 PRO CD . 17484 1 293 . 1 1 33 33 GLU H H 1 7.209 0.020 . 1 . . . . 33 GLU H . 17484 1 294 . 1 1 33 33 GLU HA H 1 4.072 0.020 . 1 . . . . 33 GLU HA . 17484 1 295 . 1 1 33 33 GLU HB2 H 1 1.883 0.020 . 2 . . . . 33 GLU HB2 . 17484 1 296 . 1 1 33 33 GLU HB3 H 1 2.317 0.020 . 2 . . . . 33 GLU HB3 . 17484 1 297 . 1 1 33 33 GLU HG2 H 1 2.323 0.020 . 2 . . . . 33 GLU HG2 . 17484 1 298 . 1 1 33 33 GLU HG3 H 1 2.233 0.020 . 2 . . . . 33 GLU HG3 . 17484 1 299 . 1 1 33 33 GLU C C 13 179.538 0.400 . 1 . . . . 33 GLU C . 17484 1 300 . 1 1 33 33 GLU CA C 13 58.903 0.400 . 1 . . . . 33 GLU CA . 17484 1 301 . 1 1 33 33 GLU CB C 13 30.881 0.400 . 1 . . . . 33 GLU CB . 17484 1 302 . 1 1 33 33 GLU CG C 13 37.358 0.400 . 1 . . . . 33 GLU CG . 17484 1 303 . 1 1 33 33 GLU N N 15 117.779 0.400 . 1 . . . . 33 GLU N . 17484 1 304 . 1 1 34 34 ARG H H 1 8.732 0.020 . 1 . . . . 34 ARG H . 17484 1 305 . 1 1 34 34 ARG HA H 1 3.789 0.020 . 1 . . . . 34 ARG HA . 17484 1 306 . 1 1 34 34 ARG HB2 H 1 1.938 0.020 . 2 . . . . 34 ARG HB2 . 17484 1 307 . 1 1 34 34 ARG HB3 H 1 1.859 0.020 . 2 . . . . 34 ARG HB3 . 17484 1 308 . 1 1 34 34 ARG HG2 H 1 1.342 0.020 . 2 . . . . 34 ARG HG2 . 17484 1 309 . 1 1 34 34 ARG HG3 H 1 1.586 0.020 . 2 . . . . 34 ARG HG3 . 17484 1 310 . 1 1 34 34 ARG HD2 H 1 3.545 0.020 . 2 . . . . 34 ARG HD2 . 17484 1 311 . 1 1 34 34 ARG HD3 H 1 3.269 0.020 . 2 . . . . 34 ARG HD3 . 17484 1 312 . 1 1 34 34 ARG C C 13 177.165 0.400 . 1 . . . . 34 ARG C . 17484 1 313 . 1 1 34 34 ARG CA C 13 59.866 0.400 . 1 . . . . 34 ARG CA . 17484 1 314 . 1 1 34 34 ARG CB C 13 29.955 0.400 . 1 . . . . 34 ARG CB . 17484 1 315 . 1 1 34 34 ARG CG C 13 28.147 0.400 . 1 . . . . 34 ARG CG . 17484 1 316 . 1 1 34 34 ARG CD C 13 43.100 0.400 . 1 . . . . 34 ARG CD . 17484 1 317 . 1 1 34 34 ARG N N 15 121.670 0.400 . 1 . . . . 34 ARG N . 17484 1 318 . 1 1 35 35 ALA H H 1 8.152 0.020 . 1 . . . . 35 ALA H . 17484 1 319 . 1 1 35 35 ALA HA H 1 3.981 0.020 . 1 . . . . 35 ALA HA . 17484 1 320 . 1 1 35 35 ALA HB1 H 1 1.486 0.020 . 1 . . . . 35 ALA HB1 . 17484 1 321 . 1 1 35 35 ALA HB2 H 1 1.486 0.020 . 1 . . . . 35 ALA HB1 . 17484 1 322 . 1 1 35 35 ALA HB3 H 1 1.486 0.020 . 1 . . . . 35 ALA HB1 . 17484 1 323 . 1 1 35 35 ALA C C 13 180.089 0.400 . 1 . . . . 35 ALA C . 17484 1 324 . 1 1 35 35 ALA CA C 13 55.190 0.400 . 1 . . . . 35 ALA CA . 17484 1 325 . 1 1 35 35 ALA CB C 13 17.885 0.400 . 1 . . . . 35 ALA CB . 17484 1 326 . 1 1 35 35 ALA N N 15 120.967 0.400 . 1 . . . . 35 ALA N . 17484 1 327 . 1 1 36 36 HIS H H 1 7.990 0.020 . 1 . . . . 36 HIS H . 17484 1 328 . 1 1 36 36 HIS HA H 1 4.317 0.020 . 1 . . . . 36 HIS HA . 17484 1 329 . 1 1 36 36 HIS HB2 H 1 3.188 0.020 . 1 . . . . 36 HIS HB2 . 17484 1 330 . 1 1 36 36 HIS HB3 H 1 3.188 0.020 . 1 . . . . 36 HIS HB3 . 17484 1 331 . 1 1 36 36 HIS HD2 H 1 7.047 0.020 . 1 . . . . 36 HIS HD2 . 17484 1 332 . 1 1 36 36 HIS C C 13 177.069 0.400 . 1 . . . . 36 HIS C . 17484 1 333 . 1 1 36 36 HIS CA C 13 59.410 0.400 . 1 . . . . 36 HIS CA . 17484 1 334 . 1 1 36 36 HIS CB C 13 30.634 0.400 . 1 . . . . 36 HIS CB . 17484 1 335 . 1 1 36 36 HIS CD2 C 13 119.735 0.400 . 1 . . . . 36 HIS CD2 . 17484 1 336 . 1 1 36 36 HIS N N 15 118.295 0.400 . 1 . . . . 36 HIS N . 17484 1 337 . 1 1 37 37 LEU H H 1 8.067 0.020 . 1 . . . . 37 LEU H . 17484 1 338 . 1 1 37 37 LEU HA H 1 4.060 0.020 . 1 . . . . 37 LEU HA . 17484 1 339 . 1 1 37 37 LEU HB2 H 1 1.664 0.020 . 2 . . . . 37 LEU HB2 . 17484 1 340 . 1 1 37 37 LEU HB3 H 1 1.732 0.020 . 2 . . . . 37 LEU HB3 . 17484 1 341 . 1 1 37 37 LEU HG H 1 1.560 0.020 . 1 . . . . 37 LEU HG . 17484 1 342 . 1 1 37 37 LEU HD11 H 1 0.963 0.020 . 2 . . . . 37 LEU HD11 . 17484 1 343 . 1 1 37 37 LEU HD12 H 1 0.963 0.020 . 2 . . . . 37 LEU HD11 . 17484 1 344 . 1 1 37 37 LEU HD13 H 1 0.963 0.020 . 2 . . . . 37 LEU HD11 . 17484 1 345 . 1 1 37 37 LEU HD21 H 1 0.918 0.020 . 2 . . . . 37 LEU HD21 . 17484 1 346 . 1 1 37 37 LEU HD22 H 1 0.918 0.020 . 2 . . . . 37 LEU HD21 . 17484 1 347 . 1 1 37 37 LEU HD23 H 1 0.918 0.020 . 2 . . . . 37 LEU HD21 . 17484 1 348 . 1 1 37 37 LEU C C 13 177.980 0.400 . 1 . . . . 37 LEU C . 17484 1 349 . 1 1 37 37 LEU CA C 13 57.843 0.400 . 1 . . . . 37 LEU CA . 17484 1 350 . 1 1 37 37 LEU CB C 13 42.651 0.400 . 1 . . . . 37 LEU CB . 17484 1 351 . 1 1 37 37 LEU CG C 13 26.770 0.400 . 1 . . . . 37 LEU CG . 17484 1 352 . 1 1 37 37 LEU CD1 C 13 24.233 0.400 . 1 . . . . 37 LEU CD1 . 17484 1 353 . 1 1 37 37 LEU CD2 C 13 27.313 0.400 . 1 . . . . 37 LEU CD2 . 17484 1 354 . 1 1 37 37 LEU N N 15 120.686 0.400 . 1 . . . . 37 LEU N . 17484 1 355 . 1 1 38 38 ALA H H 1 8.436 0.020 . 1 . . . . 38 ALA H . 17484 1 356 . 1 1 38 38 ALA HA H 1 3.613 0.020 . 1 . . . . 38 ALA HA . 17484 1 357 . 1 1 38 38 ALA HB1 H 1 1.345 0.020 . 1 . . . . 38 ALA HB1 . 17484 1 358 . 1 1 38 38 ALA HB2 H 1 1.345 0.020 . 1 . . . . 38 ALA HB1 . 17484 1 359 . 1 1 38 38 ALA HB3 H 1 1.345 0.020 . 1 . . . . 38 ALA HB1 . 17484 1 360 . 1 1 38 38 ALA C C 13 179.107 0.400 . 1 . . . . 38 ALA C . 17484 1 361 . 1 1 38 38 ALA CA C 13 55.883 0.400 . 1 . . . . 38 ALA CA . 17484 1 362 . 1 1 38 38 ALA CB C 13 17.519 0.400 . 1 . . . . 38 ALA CB . 17484 1 363 . 1 1 38 38 ALA N N 15 119.326 0.400 . 1 . . . . 38 ALA N . 17484 1 364 . 1 1 39 39 LYS H H 1 7.674 0.020 . 1 . . . . 39 LYS H . 17484 1 365 . 1 1 39 39 LYS HA H 1 4.082 0.020 . 1 . . . . 39 LYS HA . 17484 1 366 . 1 1 39 39 LYS HB2 H 1 1.922 0.020 . 2 . . . . 39 LYS HB2 . 17484 1 367 . 1 1 39 39 LYS HB3 H 1 1.924 0.020 . 2 . . . . 39 LYS HB3 . 17484 1 368 . 1 1 39 39 LYS HG2 H 1 1.430 0.020 . 2 . . . . 39 LYS HG2 . 17484 1 369 . 1 1 39 39 LYS HG3 H 1 1.545 0.020 . 2 . . . . 39 LYS HG3 . 17484 1 370 . 1 1 39 39 LYS HD2 H 1 1.694 0.020 . 1 . . . . 39 LYS HD2 . 17484 1 371 . 1 1 39 39 LYS HD3 H 1 1.694 0.020 . 1 . . . . 39 LYS HD3 . 17484 1 372 . 1 1 39 39 LYS HE2 H 1 2.981 0.020 . 1 . . . . 39 LYS HE2 . 17484 1 373 . 1 1 39 39 LYS HE3 H 1 2.981 0.020 . 1 . . . . 39 LYS HE3 . 17484 1 374 . 1 1 39 39 LYS C C 13 179.897 0.400 . 1 . . . . 39 LYS C . 17484 1 375 . 1 1 39 39 LYS CA C 13 59.025 0.400 . 1 . . . . 39 LYS CA . 17484 1 376 . 1 1 39 39 LYS CB C 13 32.119 0.400 . 1 . . . . 39 LYS CB . 17484 1 377 . 1 1 39 39 LYS CG C 13 24.824 0.400 . 1 . . . . 39 LYS CG . 17484 1 378 . 1 1 39 39 LYS CD C 13 28.780 0.400 . 1 . . . . 39 LYS CD . 17484 1 379 . 1 1 39 39 LYS CE C 13 41.780 0.400 . 1 . . . . 39 LYS CE . 17484 1 380 . 1 1 39 39 LYS N N 15 116.420 0.400 . 1 . . . . 39 LYS N . 17484 1 381 . 1 1 40 40 ASN H H 1 8.018 0.020 . 1 . . . . 40 ASN H . 17484 1 382 . 1 1 40 40 ASN HA H 1 4.372 0.020 . 1 . . . . 40 ASN HA . 17484 1 383 . 1 1 40 40 ASN HB2 H 1 2.763 0.020 . 2 . . . . 40 ASN HB2 . 17484 1 384 . 1 1 40 40 ASN HB3 H 1 2.700 0.020 . 2 . . . . 40 ASN HB3 . 17484 1 385 . 1 1 40 40 ASN HD21 H 1 7.290 0.020 . 2 . . . . 40 ASN HD21 . 17484 1 386 . 1 1 40 40 ASN HD22 H 1 6.524 0.020 . 2 . . . . 40 ASN HD22 . 17484 1 387 . 1 1 40 40 ASN C C 13 176.734 0.400 . 1 . . . . 40 ASN C . 17484 1 388 . 1 1 40 40 ASN CA C 13 55.842 0.400 . 1 . . . . 40 ASN CA . 17484 1 389 . 1 1 40 40 ASN CB C 13 38.333 0.400 . 1 . . . . 40 ASN CB . 17484 1 390 . 1 1 40 40 ASN N N 15 117.686 0.400 . 1 . . . . 40 ASN N . 17484 1 391 . 1 1 40 40 ASN ND2 N 15 110.971 0.400 . 1 . . . . 40 ASN ND2 . 17484 1 392 . 1 1 41 41 LEU H H 1 8.057 0.020 . 1 . . . . 41 LEU H . 17484 1 393 . 1 1 41 41 LEU HA H 1 4.340 0.020 . 1 . . . . 41 LEU HA . 17484 1 394 . 1 1 41 41 LEU HB2 H 1 1.617 0.020 . 2 . . . . 41 LEU HB2 . 17484 1 395 . 1 1 41 41 LEU HB3 H 1 1.427 0.020 . 2 . . . . 41 LEU HB3 . 17484 1 396 . 1 1 41 41 LEU HG H 1 1.867 0.020 . 1 . . . . 41 LEU HG . 17484 1 397 . 1 1 41 41 LEU HD11 H 1 0.719 0.020 . 2 . . . . 41 LEU HD11 . 17484 1 398 . 1 1 41 41 LEU HD12 H 1 0.719 0.020 . 2 . . . . 41 LEU HD11 . 17484 1 399 . 1 1 41 41 LEU HD13 H 1 0.719 0.020 . 2 . . . . 41 LEU HD11 . 17484 1 400 . 1 1 41 41 LEU HD21 H 1 0.749 0.020 . 2 . . . . 41 LEU HD21 . 17484 1 401 . 1 1 41 41 LEU HD22 H 1 0.749 0.020 . 2 . . . . 41 LEU HD21 . 17484 1 402 . 1 1 41 41 LEU HD23 H 1 0.749 0.020 . 2 . . . . 41 LEU HD21 . 17484 1 403 . 1 1 41 41 LEU C C 13 175.991 0.400 . 1 . . . . 41 LEU C . 17484 1 404 . 1 1 41 41 LEU CA C 13 54.536 0.400 . 1 . . . . 41 LEU CA . 17484 1 405 . 1 1 41 41 LEU CB C 13 42.537 0.400 . 1 . . . . 41 LEU CB . 17484 1 406 . 1 1 41 41 LEU CG C 13 26.770 0.400 . 1 . . . . 41 LEU CG . 17484 1 407 . 1 1 41 41 LEU CD1 C 13 26.104 0.400 . 1 . . . . 41 LEU CD1 . 17484 1 408 . 1 1 41 41 LEU CD2 C 13 22.707 0.400 . 1 . . . . 41 LEU CD2 . 17484 1 409 . 1 1 41 41 LEU N N 15 116.045 0.400 . 1 . . . . 41 LEU N . 17484 1 410 . 1 1 42 42 LYS H H 1 7.904 0.020 . 1 . . . . 42 LYS H . 17484 1 411 . 1 1 42 42 LYS HA H 1 3.980 0.020 . 1 . . . . 42 LYS HA . 17484 1 412 . 1 1 42 42 LYS HB2 H 1 1.890 0.020 . 2 . . . . 42 LYS HB2 . 17484 1 413 . 1 1 42 42 LYS HB3 H 1 2.153 0.020 . 2 . . . . 42 LYS HB3 . 17484 1 414 . 1 1 42 42 LYS HG2 H 1 1.355 0.020 . 1 . . . . 42 LYS HG2 . 17484 1 415 . 1 1 42 42 LYS HG3 H 1 1.355 0.020 . 1 . . . . 42 LYS HG3 . 17484 1 416 . 1 1 42 42 LYS HD2 H 1 1.720 0.020 . 2 . . . . 42 LYS HD2 . 17484 1 417 . 1 1 42 42 LYS HD3 H 1 1.660 0.020 . 2 . . . . 42 LYS HD3 . 17484 1 418 . 1 1 42 42 LYS HE2 H 1 3.018 0.020 . 1 . . . . 42 LYS HE2 . 17484 1 419 . 1 1 42 42 LYS HE3 H 1 3.018 0.020 . 1 . . . . 42 LYS HE3 . 17484 1 420 . 1 1 42 42 LYS C C 13 175.008 0.400 . 1 . . . . 42 LYS C . 17484 1 421 . 1 1 42 42 LYS CA C 13 57.598 0.400 . 1 . . . . 42 LYS CA . 17484 1 422 . 1 1 42 42 LYS CB C 13 28.293 0.400 . 1 . . . . 42 LYS CB . 17484 1 423 . 1 1 42 42 LYS CG C 13 24.910 0.400 . 1 . . . . 42 LYS CG . 17484 1 424 . 1 1 42 42 LYS CD C 13 29.040 0.400 . 1 . . . . 42 LYS CD . 17484 1 425 . 1 1 42 42 LYS CE C 13 42.113 0.400 . 1 . . . . 42 LYS CE . 17484 1 426 . 1 1 42 42 LYS N N 15 117.733 0.400 . 1 . . . . 42 LYS N . 17484 1 427 . 1 1 43 43 LEU H H 1 8.328 0.020 . 1 . . . . 43 LEU H . 17484 1 428 . 1 1 43 43 LEU HA H 1 4.868 0.020 . 1 . . . . 43 LEU HA . 17484 1 429 . 1 1 43 43 LEU HB2 H 1 1.226 0.020 . 2 . . . . 43 LEU HB2 . 17484 1 430 . 1 1 43 43 LEU HB3 H 1 1.603 0.020 . 2 . . . . 43 LEU HB3 . 17484 1 431 . 1 1 43 43 LEU HG H 1 1.471 0.020 . 1 . . . . 43 LEU HG . 17484 1 432 . 1 1 43 43 LEU HD11 H 1 0.655 0.020 . 2 . . . . 43 LEU HD11 . 17484 1 433 . 1 1 43 43 LEU HD12 H 1 0.655 0.020 . 2 . . . . 43 LEU HD11 . 17484 1 434 . 1 1 43 43 LEU HD13 H 1 0.655 0.020 . 2 . . . . 43 LEU HD11 . 17484 1 435 . 1 1 43 43 LEU HD21 H 1 0.854 0.020 . 2 . . . . 43 LEU HD21 . 17484 1 436 . 1 1 43 43 LEU HD22 H 1 0.854 0.020 . 2 . . . . 43 LEU HD21 . 17484 1 437 . 1 1 43 43 LEU HD23 H 1 0.854 0.020 . 2 . . . . 43 LEU HD21 . 17484 1 438 . 1 1 43 43 LEU C C 13 176.686 0.400 . 1 . . . . 43 LEU C . 17484 1 439 . 1 1 43 43 LEU CA C 13 52.536 0.400 . 1 . . . . 43 LEU CA . 17484 1 440 . 1 1 43 43 LEU CB C 13 47.680 0.400 . 1 . . . . 43 LEU CB . 17484 1 441 . 1 1 43 43 LEU CG C 13 26.438 0.400 . 1 . . . . 43 LEU CG . 17484 1 442 . 1 1 43 43 LEU CD1 C 13 27.600 0.400 . 1 . . . . 43 LEU CD1 . 17484 1 443 . 1 1 43 43 LEU CD2 C 13 24.313 0.400 . 1 . . . . 43 LEU CD2 . 17484 1 444 . 1 1 43 43 LEU N N 15 119.561 0.400 . 1 . . . . 43 LEU N . 17484 1 445 . 1 1 44 44 THR H H 1 8.838 0.020 . 1 . . . . 44 THR H . 17484 1 446 . 1 1 44 44 THR HA H 1 4.653 0.020 . 1 . . . . 44 THR HA . 17484 1 447 . 1 1 44 44 THR HB H 1 4.784 0.020 . 1 . . . . 44 THR HB . 17484 1 448 . 1 1 44 44 THR HG21 H 1 1.283 0.020 . 1 . . . . 44 THR HG21 . 17484 1 449 . 1 1 44 44 THR HG22 H 1 1.283 0.020 . 1 . . . . 44 THR HG21 . 17484 1 450 . 1 1 44 44 THR HG23 H 1 1.283 0.020 . 1 . . . . 44 THR HG21 . 17484 1 451 . 1 1 44 44 THR C C 13 176.351 0.400 . 1 . . . . 44 THR C . 17484 1 452 . 1 1 44 44 THR CA C 13 60.292 0.400 . 1 . . . . 44 THR CA . 17484 1 453 . 1 1 44 44 THR CB C 13 70.740 0.400 . 1 . . . . 44 THR CB . 17484 1 454 . 1 1 44 44 THR CG2 C 13 21.702 0.400 . 1 . . . . 44 THR CG2 . 17484 1 455 . 1 1 44 44 THR N N 15 109.641 0.400 . 1 . . . . 44 THR N . 17484 1 456 . 1 1 45 45 GLU H H 1 9.240 0.020 . 1 . . . . 45 GLU H . 17484 1 457 . 1 1 45 45 GLU HA H 1 3.642 0.020 . 1 . . . . 45 GLU HA . 17484 1 458 . 1 1 45 45 GLU HB2 H 1 2.044 0.020 . 2 . . . . 45 GLU HB2 . 17484 1 459 . 1 1 45 45 GLU HB3 H 1 2.046 0.020 . 2 . . . . 45 GLU HB3 . 17484 1 460 . 1 1 45 45 GLU HG2 H 1 2.398 0.020 . 2 . . . . 45 GLU HG2 . 17484 1 461 . 1 1 45 45 GLU HG3 H 1 2.071 0.020 . 2 . . . . 45 GLU HG3 . 17484 1 462 . 1 1 45 45 GLU C C 13 178.627 0.400 . 1 . . . . 45 GLU C . 17484 1 463 . 1 1 45 45 GLU CA C 13 61.076 0.400 . 1 . . . . 45 GLU CA . 17484 1 464 . 1 1 45 45 GLU CB C 13 29.231 0.400 . 1 . . . . 45 GLU CB . 17484 1 465 . 1 1 45 45 GLU CG C 13 37.976 0.400 . 1 . . . . 45 GLU CG . 17484 1 466 . 1 1 45 45 GLU N N 15 121.295 0.400 . 1 . . . . 45 GLU N . 17484 1 467 . 1 1 46 46 THR H H 1 8.143 0.020 . 1 . . . . 46 THR H . 17484 1 468 . 1 1 46 46 THR HA H 1 3.903 0.020 . 1 . . . . 46 THR HA . 17484 1 469 . 1 1 46 46 THR HB H 1 4.060 0.020 . 1 . . . . 46 THR HB . 17484 1 470 . 1 1 46 46 THR HG21 H 1 1.251 0.020 . 1 . . . . 46 THR HG21 . 17484 1 471 . 1 1 46 46 THR HG22 H 1 1.251 0.020 . 1 . . . . 46 THR HG21 . 17484 1 472 . 1 1 46 46 THR HG23 H 1 1.251 0.020 . 1 . . . . 46 THR HG21 . 17484 1 473 . 1 1 46 46 THR C C 13 175.128 0.400 . 1 . . . . 46 THR C . 17484 1 474 . 1 1 46 46 THR CA C 13 66.495 0.400 . 1 . . . . 46 THR CA . 17484 1 475 . 1 1 46 46 THR CB C 13 68.821 0.400 . 1 . . . . 46 THR CB . 17484 1 476 . 1 1 46 46 THR CG2 C 13 21.983 0.400 . 1 . . . . 46 THR CG2 . 17484 1 477 . 1 1 46 46 THR N N 15 115.248 0.400 . 1 . . . . 46 THR N . 17484 1 478 . 1 1 47 47 GLN H H 1 8.052 0.020 . 1 . . . . 47 GLN H . 17484 1 479 . 1 1 47 47 GLN HA H 1 3.958 0.020 . 1 . . . . 47 GLN HA . 17484 1 480 . 1 1 47 47 GLN HB2 H 1 2.581 0.020 . 2 . . . . 47 GLN HB2 . 17484 1 481 . 1 1 47 47 GLN HB3 H 1 1.826 0.020 . 2 . . . . 47 GLN HB3 . 17484 1 482 . 1 1 47 47 GLN HG2 H 1 2.548 0.020 . 2 . . . . 47 GLN HG2 . 17484 1 483 . 1 1 47 47 GLN HG3 H 1 2.403 0.020 . 2 . . . . 47 GLN HG3 . 17484 1 484 . 1 1 47 47 GLN HE21 H 1 6.907 0.020 . 2 . . . . 47 GLN HE21 . 17484 1 485 . 1 1 47 47 GLN HE22 H 1 7.667 0.020 . 2 . . . . 47 GLN HE22 . 17484 1 486 . 1 1 47 47 GLN C C 13 179.658 0.400 . 1 . . . . 47 GLN C . 17484 1 487 . 1 1 47 47 GLN CA C 13 59.662 0.400 . 1 . . . . 47 GLN CA . 17484 1 488 . 1 1 47 47 GLN CB C 13 29.956 0.400 . 1 . . . . 47 GLN CB . 17484 1 489 . 1 1 47 47 GLN CG C 13 35.627 0.400 . 1 . . . . 47 GLN CG . 17484 1 490 . 1 1 47 47 GLN N N 15 120.264 0.400 . 1 . . . . 47 GLN N . 17484 1 491 . 1 1 47 47 GLN NE2 N 15 112.233 0.400 . 1 . . . . 47 GLN NE2 . 17484 1 492 . 1 1 48 48 VAL H H 1 7.683 0.020 . 1 . . . . 48 VAL H . 17484 1 493 . 1 1 48 48 VAL HA H 1 3.629 0.020 . 1 . . . . 48 VAL HA . 17484 1 494 . 1 1 48 48 VAL HB H 1 2.164 0.020 . 1 . . . . 48 VAL HB . 17484 1 495 . 1 1 48 48 VAL HG11 H 1 0.998 0.020 . 2 . . . . 48 VAL HG11 . 17484 1 496 . 1 1 48 48 VAL HG12 H 1 0.998 0.020 . 2 . . . . 48 VAL HG11 . 17484 1 497 . 1 1 48 48 VAL HG13 H 1 0.998 0.020 . 2 . . . . 48 VAL HG11 . 17484 1 498 . 1 1 48 48 VAL HG21 H 1 0.952 0.020 . 2 . . . . 48 VAL HG21 . 17484 1 499 . 1 1 48 48 VAL HG22 H 1 0.952 0.020 . 2 . . . . 48 VAL HG21 . 17484 1 500 . 1 1 48 48 VAL HG23 H 1 0.952 0.020 . 2 . . . . 48 VAL HG21 . 17484 1 501 . 1 1 48 48 VAL C C 13 176.518 0.400 . 1 . . . . 48 VAL C . 17484 1 502 . 1 1 48 48 VAL CA C 13 67.457 0.400 . 1 . . . . 48 VAL CA . 17484 1 503 . 1 1 48 48 VAL CB C 13 32.062 0.400 . 1 . . . . 48 VAL CB . 17484 1 504 . 1 1 48 48 VAL CG1 C 13 23.571 0.400 . 1 . . . . 48 VAL CG1 . 17484 1 505 . 1 1 48 48 VAL CG2 C 13 23.791 0.400 . 1 . . . . 48 VAL CG2 . 17484 1 506 . 1 1 48 48 VAL N N 15 118.717 0.400 . 1 . . . . 48 VAL N . 17484 1 507 . 1 1 49 49 LYS H H 1 8.540 0.020 . 1 . . . . 49 LYS H . 17484 1 508 . 1 1 49 49 LYS HA H 1 4.328 0.020 . 1 . . . . 49 LYS HA . 17484 1 509 . 1 1 49 49 LYS HB2 H 1 2.127 0.020 . 2 . . . . 49 LYS HB2 . 17484 1 510 . 1 1 49 49 LYS HB3 H 1 1.881 0.020 . 2 . . . . 49 LYS HB3 . 17484 1 511 . 1 1 49 49 LYS HG2 H 1 1.571 0.020 . 2 . . . . 49 LYS HG2 . 17484 1 512 . 1 1 49 49 LYS HG3 H 1 1.398 0.020 . 2 . . . . 49 LYS HG3 . 17484 1 513 . 1 1 49 49 LYS HD2 H 1 1.703 0.020 . 1 . . . . 49 LYS HD2 . 17484 1 514 . 1 1 49 49 LYS HD3 H 1 1.702 0.020 . 1 . . . . 49 LYS HD3 . 17484 1 515 . 1 1 49 49 LYS HE2 H 1 2.979 0.020 . 1 . . . . 49 LYS HE2 . 17484 1 516 . 1 1 49 49 LYS HE3 H 1 2.979 0.020 . 1 . . . . 49 LYS HE3 . 17484 1 517 . 1 1 49 49 LYS C C 13 179.849 0.400 . 1 . . . . 49 LYS C . 17484 1 518 . 1 1 49 49 LYS CA C 13 59.984 0.400 . 1 . . . . 49 LYS CA . 17484 1 519 . 1 1 49 49 LYS CB C 13 33.101 0.400 . 1 . . . . 49 LYS CB . 17484 1 520 . 1 1 49 49 LYS CG C 13 24.910 0.400 . 1 . . . . 49 LYS CG . 17484 1 521 . 1 1 49 49 LYS CD C 13 29.385 0.400 . 1 . . . . 49 LYS CD . 17484 1 522 . 1 1 49 49 LYS CE C 13 42.171 0.400 . 1 . . . . 49 LYS CE . 17484 1 523 . 1 1 49 49 LYS N N 15 121.108 0.400 . 1 . . . . 49 LYS N . 17484 1 524 . 1 1 50 50 ILE H H 1 8.689 0.020 . 1 . . . . 50 ILE H . 17484 1 525 . 1 1 50 50 ILE HA H 1 3.773 0.020 . 1 . . . . 50 ILE HA . 17484 1 526 . 1 1 50 50 ILE HB H 1 1.936 0.020 . 1 . . . . 50 ILE HB . 17484 1 527 . 1 1 50 50 ILE HG12 H 1 1.289 0.020 . 2 . . . . 50 ILE HG12 . 17484 1 528 . 1 1 50 50 ILE HG13 H 1 1.692 0.020 . 2 . . . . 50 ILE HG13 . 17484 1 529 . 1 1 50 50 ILE HG21 H 1 0.914 0.020 . 1 . . . . 50 ILE HG21 . 17484 1 530 . 1 1 50 50 ILE HG22 H 1 0.914 0.020 . 1 . . . . 50 ILE HG21 . 17484 1 531 . 1 1 50 50 ILE HG23 H 1 0.914 0.020 . 1 . . . . 50 ILE HG21 . 17484 1 532 . 1 1 50 50 ILE HD11 H 1 0.797 0.020 . 1 . . . . 50 ILE HD11 . 17484 1 533 . 1 1 50 50 ILE HD12 H 1 0.797 0.020 . 1 . . . . 50 ILE HD11 . 17484 1 534 . 1 1 50 50 ILE HD13 H 1 0.797 0.020 . 1 . . . . 50 ILE HD11 . 17484 1 535 . 1 1 50 50 ILE C C 13 177.477 0.400 . 1 . . . . 50 ILE C . 17484 1 536 . 1 1 50 50 ILE CA C 13 64.046 0.400 . 1 . . . . 50 ILE CA . 17484 1 537 . 1 1 50 50 ILE CB C 13 37.639 0.400 . 1 . . . . 50 ILE CB . 17484 1 538 . 1 1 50 50 ILE CG1 C 13 29.134 0.400 . 1 . . . . 50 ILE CG1 . 17484 1 539 . 1 1 50 50 ILE CG2 C 13 17.215 0.400 . 1 . . . . 50 ILE CG2 . 17484 1 540 . 1 1 50 50 ILE CD1 C 13 12.547 0.400 . 1 . . . . 50 ILE CD1 . 17484 1 541 . 1 1 50 50 ILE N N 15 119.983 0.400 . 1 . . . . 50 ILE N . 17484 1 542 . 1 1 51 51 TRP H H 1 8.265 0.020 . 1 . . . . 51 TRP H . 17484 1 543 . 1 1 51 51 TRP HA H 1 4.017 0.020 . 1 . . . . 51 TRP HA . 17484 1 544 . 1 1 51 51 TRP HB2 H 1 3.503 0.020 . 2 . . . . 51 TRP HB2 . 17484 1 545 . 1 1 51 51 TRP HB3 H 1 3.291 0.020 . 2 . . . . 51 TRP HB3 . 17484 1 546 . 1 1 51 51 TRP HD1 H 1 7.141 0.020 . 1 . . . . 51 TRP HD1 . 17484 1 547 . 1 1 51 51 TRP HE1 H 1 9.950 0.020 . 1 . . . . 51 TRP HE1 . 17484 1 548 . 1 1 51 51 TRP HE3 H 1 6.969 0.020 . 1 . . . . 51 TRP HE3 . 17484 1 549 . 1 1 51 51 TRP HZ2 H 1 7.250 0.020 . 1 . . . . 51 TRP HZ2 . 17484 1 550 . 1 1 51 51 TRP HZ3 H 1 5.718 0.020 . 1 . . . . 51 TRP HZ3 . 17484 1 551 . 1 1 51 51 TRP HH2 H 1 6.443 0.020 . 1 . . . . 51 TRP HH2 . 17484 1 552 . 1 1 51 51 TRP C C 13 179.634 0.400 . 1 . . . . 51 TRP C . 17484 1 553 . 1 1 51 51 TRP CA C 13 63.117 0.400 . 1 . . . . 51 TRP CA . 17484 1 554 . 1 1 51 51 TRP CB C 13 29.174 0.400 . 1 . . . . 51 TRP CB . 17484 1 555 . 1 1 51 51 TRP CD1 C 13 127.123 0.400 . 1 . . . . 51 TRP CD1 . 17484 1 556 . 1 1 51 51 TRP CE3 C 13 121.202 0.400 . 1 . . . . 51 TRP CE3 . 17484 1 557 . 1 1 51 51 TRP CZ2 C 13 114.117 0.400 . 1 . . . . 51 TRP CZ2 . 17484 1 558 . 1 1 51 51 TRP CZ3 C 13 120.869 0.400 . 1 . . . . 51 TRP CZ3 . 17484 1 559 . 1 1 51 51 TRP CH2 C 13 123.506 0.400 . 1 . . . . 51 TRP CH2 . 17484 1 560 . 1 1 51 51 TRP N N 15 121.670 0.400 . 1 . . . . 51 TRP N . 17484 1 561 . 1 1 51 51 TRP NE1 N 15 128.495 0.400 . 1 . . . . 51 TRP NE1 . 17484 1 562 . 1 1 52 52 PHE H H 1 8.937 0.020 . 1 . . . . 52 PHE H . 17484 1 563 . 1 1 52 52 PHE HA H 1 3.756 0.020 . 1 . . . . 52 PHE HA . 17484 1 564 . 1 1 52 52 PHE HB2 H 1 3.274 0.020 . 2 . . . . 52 PHE HB2 . 17484 1 565 . 1 1 52 52 PHE HB3 H 1 3.531 0.020 . 2 . . . . 52 PHE HB3 . 17484 1 566 . 1 1 52 52 PHE HD1 H 1 7.746 0.020 . 1 . . . . 52 PHE HD1 . 17484 1 567 . 1 1 52 52 PHE HD2 H 1 7.746 0.020 . 1 . . . . 52 PHE HD2 . 17484 1 568 . 1 1 52 52 PHE HE1 H 1 7.529 0.020 . 1 . . . . 52 PHE HE1 . 17484 1 569 . 1 1 52 52 PHE HE2 H 1 7.529 0.020 . 1 . . . . 52 PHE HE2 . 17484 1 570 . 1 1 52 52 PHE HZ H 1 7.178 0.020 . 1 . . . . 52 PHE HZ . 17484 1 571 . 1 1 52 52 PHE C C 13 177.429 0.400 . 1 . . . . 52 PHE C . 17484 1 572 . 1 1 52 52 PHE CA C 13 63.312 0.400 . 1 . . . . 52 PHE CA . 17484 1 573 . 1 1 52 52 PHE CB C 13 39.639 0.400 . 1 . . . . 52 PHE CB . 17484 1 574 . 1 1 52 52 PHE CD1 C 13 131.446 0.400 . 1 . . . . 52 PHE CD1 . 17484 1 575 . 1 1 52 52 PHE CD2 C 13 131.979 0.400 . 1 . . . . 52 PHE CD2 . 17484 1 576 . 1 1 52 52 PHE CE1 C 13 131.873 0.400 . 1 . . . . 52 PHE CE1 . 17484 1 577 . 1 1 52 52 PHE CE2 C 13 132.278 0.400 . 1 . . . . 52 PHE CE2 . 17484 1 578 . 1 1 52 52 PHE CZ C 13 129.075 0.400 . 1 . . . . 52 PHE CZ . 17484 1 579 . 1 1 52 52 PHE N N 15 119.279 0.400 . 1 . . . . 52 PHE N . 17484 1 580 . 1 1 53 53 GLN H H 1 8.034 0.020 . 1 . . . . 53 GLN H . 17484 1 581 . 1 1 53 53 GLN HA H 1 3.937 0.020 . 1 . . . . 53 GLN HA . 17484 1 582 . 1 1 53 53 GLN HB2 H 1 2.150 0.020 . 2 . . . . 53 GLN HB2 . 17484 1 583 . 1 1 53 53 GLN HB3 H 1 2.218 0.020 . 2 . . . . 53 GLN HB3 . 17484 1 584 . 1 1 53 53 GLN HG2 H 1 2.438 0.020 . 2 . . . . 53 GLN HG2 . 17484 1 585 . 1 1 53 53 GLN HG3 H 1 2.368 0.020 . 2 . . . . 53 GLN HG3 . 17484 1 586 . 1 1 53 53 GLN HE21 H 1 6.932 0.020 . 2 . . . . 53 GLN HE21 . 17484 1 587 . 1 1 53 53 GLN HE22 H 1 7.502 0.020 . 2 . . . . 53 GLN HE22 . 17484 1 588 . 1 1 53 53 GLN C C 13 178.316 0.400 . 1 . . . . 53 GLN C . 17484 1 589 . 1 1 53 53 GLN CA C 13 59.149 0.400 . 1 . . . . 53 GLN CA . 17484 1 590 . 1 1 53 53 GLN CB C 13 28.538 0.400 . 1 . . . . 53 GLN CB . 17484 1 591 . 1 1 53 53 GLN CG C 13 33.720 0.400 . 1 . . . . 53 GLN CG . 17484 1 592 . 1 1 53 53 GLN N N 15 118.154 0.400 . 1 . . . . 53 GLN N . 17484 1 593 . 1 1 53 53 GLN NE2 N 15 111.447 0.400 . 1 . . . . 53 GLN NE2 . 17484 1 594 . 1 1 54 54 ASN H H 1 8.294 0.020 . 1 . . . . 54 ASN H . 17484 1 595 . 1 1 54 54 ASN HA H 1 4.355 0.020 . 1 . . . . 54 ASN HA . 17484 1 596 . 1 1 54 54 ASN HB2 H 1 2.475 0.020 . 2 . . . . 54 ASN HB2 . 17484 1 597 . 1 1 54 54 ASN HB3 H 1 2.649 0.020 . 2 . . . . 54 ASN HB3 . 17484 1 598 . 1 1 54 54 ASN HD21 H 1 7.487 0.020 . 2 . . . . 54 ASN HD21 . 17484 1 599 . 1 1 54 54 ASN HD22 H 1 6.906 0.020 . 2 . . . . 54 ASN HD22 . 17484 1 600 . 1 1 54 54 ASN C C 13 177.261 0.400 . 1 . . . . 54 ASN C . 17484 1 601 . 1 1 54 54 ASN CA C 13 55.108 0.400 . 1 . . . . 54 ASN CA . 17484 1 602 . 1 1 54 54 ASN CB C 13 37.681 0.400 . 1 . . . . 54 ASN CB . 17484 1 603 . 1 1 54 54 ASN N N 15 117.451 0.400 . 1 . . . . 54 ASN N . 17484 1 604 . 1 1 54 54 ASN ND2 N 15 112.830 0.400 . 1 . . . . 54 ASN ND2 . 17484 1 605 . 1 1 55 55 ARG H H 1 8.075 0.020 . 1 . . . . 55 ARG H . 17484 1 606 . 1 1 55 55 ARG HA H 1 3.431 0.020 . 1 . . . . 55 ARG HA . 17484 1 607 . 1 1 55 55 ARG HB2 H 1 0.650 0.020 . 2 . . . . 55 ARG HB2 . 17484 1 608 . 1 1 55 55 ARG HB3 H 1 -0.278 0.020 . 2 . . . . 55 ARG HB3 . 17484 1 609 . 1 1 55 55 ARG HG2 H 1 -0.283 0.020 . 2 . . . . 55 ARG HG2 . 17484 1 610 . 1 1 55 55 ARG HG3 H 1 -0.438 0.020 . 2 . . . . 55 ARG HG3 . 17484 1 611 . 1 1 55 55 ARG HD2 H 1 2.407 0.020 . 2 . . . . 55 ARG HD2 . 17484 1 612 . 1 1 55 55 ARG HD3 H 1 1.971 0.020 . 2 . . . . 55 ARG HD3 . 17484 1 613 . 1 1 55 55 ARG C C 13 178.891 0.400 . 1 . . . . 55 ARG C . 17484 1 614 . 1 1 55 55 ARG CA C 13 56.087 0.400 . 1 . . . . 55 ARG CA . 17484 1 615 . 1 1 55 55 ARG CB C 13 28.406 0.400 . 1 . . . . 55 ARG CB . 17484 1 616 . 1 1 55 55 ARG CG C 13 23.540 0.400 . 1 . . . . 55 ARG CG . 17484 1 617 . 1 1 55 55 ARG CD C 13 40.778 0.400 . 1 . . . . 55 ARG CD . 17484 1 618 . 1 1 55 55 ARG N N 15 122.795 0.400 . 1 . . . . 55 ARG N . 17484 1 619 . 1 1 56 56 ARG H H 1 7.746 0.020 . 1 . . . . 56 ARG H . 17484 1 620 . 1 1 56 56 ARG HA H 1 4.080 0.020 . 1 . . . . 56 ARG HA . 17484 1 621 . 1 1 56 56 ARG HB2 H 1 1.721 0.020 . 2 . . . . 56 ARG HB2 . 17484 1 622 . 1 1 56 56 ARG HB3 H 1 2.036 0.020 . 2 . . . . 56 ARG HB3 . 17484 1 623 . 1 1 56 56 ARG HG2 H 1 2.198 0.020 . 2 . . . . 56 ARG HG2 . 17484 1 624 . 1 1 56 56 ARG HG3 H 1 1.453 0.020 . 2 . . . . 56 ARG HG3 . 17484 1 625 . 1 1 56 56 ARG HD2 H 1 2.712 0.020 . 2 . . . . 56 ARG HD2 . 17484 1 626 . 1 1 56 56 ARG HD3 H 1 2.843 0.020 . 2 . . . . 56 ARG HD3 . 17484 1 627 . 1 1 56 56 ARG C C 13 178.292 0.400 . 1 . . . . 56 ARG C . 17484 1 628 . 1 1 56 56 ARG CA C 13 59.512 0.400 . 1 . . . . 56 ARG CA . 17484 1 629 . 1 1 56 56 ARG CB C 13 31.630 0.400 . 1 . . . . 56 ARG CB . 17484 1 630 . 1 1 56 56 ARG CG C 13 30.335 0.400 . 1 . . . . 56 ARG CG . 17484 1 631 . 1 1 56 56 ARG CD C 13 43.431 0.400 . 1 . . . . 56 ARG CD . 17484 1 632 . 1 1 56 56 ARG N N 15 117.779 0.400 . 1 . . . . 56 ARG N . 17484 1 633 . 1 1 57 57 TYR H H 1 7.564 0.020 . 1 . . . . 57 TYR H . 17484 1 634 . 1 1 57 57 TYR HA H 1 4.438 0.020 . 1 . . . . 57 TYR HA . 17484 1 635 . 1 1 57 57 TYR HB2 H 1 3.094 0.020 . 2 . . . . 57 TYR HB2 . 17484 1 636 . 1 1 57 57 TYR HB3 H 1 3.166 0.020 . 2 . . . . 57 TYR HB3 . 17484 1 637 . 1 1 57 57 TYR HD1 H 1 7.145 0.020 . 1 . . . . 57 TYR HD1 . 17484 1 638 . 1 1 57 57 TYR HD2 H 1 7.145 0.020 . 1 . . . . 57 TYR HD2 . 17484 1 639 . 1 1 57 57 TYR HE1 H 1 6.815 0.020 . 1 . . . . 57 TYR HE1 . 17484 1 640 . 1 1 57 57 TYR HE2 H 1 6.815 0.020 . 1 . . . . 57 TYR HE2 . 17484 1 641 . 1 1 57 57 TYR C C 13 176.662 0.400 . 1 . . . . 57 TYR C . 17484 1 642 . 1 1 57 57 TYR CA C 13 59.025 0.400 . 1 . . . . 57 TYR CA . 17484 1 643 . 1 1 57 57 TYR CB C 13 37.924 0.400 . 1 . . . . 57 TYR CB . 17484 1 644 . 1 1 57 57 TYR CD1 C 13 132.894 0.400 . 1 . . . . 57 TYR CD1 . 17484 1 645 . 1 1 57 57 TYR CD2 C 13 133.123 0.400 . 1 . . . . 57 TYR CD2 . 17484 1 646 . 1 1 57 57 TYR CE1 C 13 117.877 0.400 . 1 . . . . 57 TYR CE1 . 17484 1 647 . 1 1 57 57 TYR CE2 C 13 117.910 0.400 . 1 . . . . 57 TYR CE2 . 17484 1 648 . 1 1 57 57 TYR N N 15 119.045 0.400 . 1 . . . . 57 TYR N . 17484 1 649 . 1 1 58 58 LYS H H 1 7.679 0.020 . 1 . . . . 58 LYS H . 17484 1 650 . 1 1 58 58 LYS HA H 1 4.108 0.020 . 1 . . . . 58 LYS HA . 17484 1 651 . 1 1 58 58 LYS HB2 H 1 1.802 0.020 . 2 . . . . 58 LYS HB2 . 17484 1 652 . 1 1 58 58 LYS HB3 H 1 1.731 0.020 . 2 . . . . 58 LYS HB3 . 17484 1 653 . 1 1 58 58 LYS HG2 H 1 1.360 0.020 . 2 . . . . 58 LYS HG2 . 17484 1 654 . 1 1 58 58 LYS HG3 H 1 1.454 0.020 . 2 . . . . 58 LYS HG3 . 17484 1 655 . 1 1 58 58 LYS HD2 H 1 1.540 0.020 . 1 . . . . 58 LYS HD2 . 17484 1 656 . 1 1 58 58 LYS HD3 H 1 1.540 0.020 . 1 . . . . 58 LYS HD3 . 17484 1 657 . 1 1 58 58 LYS HE2 H 1 2.870 0.020 . 1 . . . . 58 LYS HE2 . 17484 1 658 . 1 1 58 58 LYS HE3 H 1 2.870 0.020 . 1 . . . . 58 LYS HE3 . 17484 1 659 . 1 1 58 58 LYS C C 13 176.974 0.400 . 1 . . . . 58 LYS C . 17484 1 660 . 1 1 58 58 LYS CA C 13 57.477 0.400 . 1 . . . . 58 LYS CA . 17484 1 661 . 1 1 58 58 LYS CB C 13 32.425 0.400 . 1 . . . . 58 LYS CB . 17484 1 662 . 1 1 58 58 LYS CG C 13 24.851 0.400 . 1 . . . . 58 LYS CG . 17484 1 663 . 1 1 58 58 LYS CD C 13 29.097 0.400 . 1 . . . . 58 LYS CD . 17484 1 664 . 1 1 58 58 LYS CE C 13 41.780 0.400 . 1 . . . . 58 LYS CE . 17484 1 665 . 1 1 58 58 LYS N N 15 119.795 0.400 . 1 . . . . 58 LYS N . 17484 1 666 . 1 1 59 59 THR H H 1 7.724 0.020 . 1 . . . . 59 THR H . 17484 1 667 . 1 1 59 59 THR HA H 1 4.261 0.020 . 1 . . . . 59 THR HA . 17484 1 668 . 1 1 59 59 THR HB H 1 4.282 0.020 . 1 . . . . 59 THR HB . 17484 1 669 . 1 1 59 59 THR HG21 H 1 1.294 0.020 . 1 . . . . 59 THR HG21 . 17484 1 670 . 1 1 59 59 THR HG22 H 1 1.294 0.020 . 1 . . . . 59 THR HG21 . 17484 1 671 . 1 1 59 59 THR HG23 H 1 1.294 0.020 . 1 . . . . 59 THR HG21 . 17484 1 672 . 1 1 59 59 THR C C 13 174.600 0.400 . 1 . . . . 59 THR C . 17484 1 673 . 1 1 59 59 THR CA C 13 62.827 0.400 . 1 . . . . 59 THR CA . 17484 1 674 . 1 1 59 59 THR CB C 13 69.657 0.400 . 1 . . . . 59 THR CB . 17484 1 675 . 1 1 59 59 THR CG2 C 13 21.730 0.400 . 1 . . . . 59 THR CG2 . 17484 1 676 . 1 1 59 59 THR N N 15 113.002 0.400 . 1 . . . . 59 THR N . 17484 1 677 . 1 1 60 60 LYS H H 1 7.983 0.020 . 1 . . . . 60 LYS H . 17484 1 678 . 1 1 60 60 LYS HA H 1 4.264 0.020 . 1 . . . . 60 LYS HA . 17484 1 679 . 1 1 60 60 LYS HB2 H 1 1.835 0.020 . 2 . . . . 60 LYS HB2 . 17484 1 680 . 1 1 60 60 LYS HB3 H 1 1.778 0.020 . 2 . . . . 60 LYS HB3 . 17484 1 681 . 1 1 60 60 LYS HG2 H 1 1.426 0.020 . 1 . . . . 60 LYS HG2 . 17484 1 682 . 1 1 60 60 LYS HG3 H 1 1.427 0.020 . 1 . . . . 60 LYS HG3 . 17484 1 683 . 1 1 60 60 LYS HD2 H 1 1.672 0.020 . 2 . . . . 60 LYS HD2 . 17484 1 684 . 1 1 60 60 LYS HD3 H 1 1.670 0.020 . 2 . . . . 60 LYS HD3 . 17484 1 685 . 1 1 60 60 LYS HE2 H 1 2.982 0.020 . 1 . . . . 60 LYS HE2 . 17484 1 686 . 1 1 60 60 LYS HE3 H 1 2.983 0.020 . 1 . . . . 60 LYS HE3 . 17484 1 687 . 1 1 60 60 LYS C C 13 176.460 0.400 . 1 . . . . 60 LYS C . 17484 1 688 . 1 1 60 60 LYS CA C 13 56.500 0.400 . 1 . . . . 60 LYS CA . 17484 1 689 . 1 1 60 60 LYS CB C 13 32.758 0.400 . 1 . . . . 60 LYS CB . 17484 1 690 . 1 1 60 60 LYS CG C 13 24.658 0.400 . 1 . . . . 60 LYS CG . 17484 1 691 . 1 1 60 60 LYS CD C 13 28.780 0.400 . 1 . . . . 60 LYS CD . 17484 1 692 . 1 1 60 60 LYS CE C 13 42.171 0.400 . 1 . . . . 60 LYS CE . 17484 1 693 . 1 1 60 60 LYS N N 15 123.029 0.400 . 1 . . . . 60 LYS N . 17484 1 694 . 1 1 61 61 ARG H H 1 8.173 0.020 . 1 . . . . 61 ARG H . 17484 1 695 . 1 1 61 61 ARG HA H 1 4.243 0.020 . 1 . . . . 61 ARG HA . 17484 1 696 . 1 1 61 61 ARG HB2 H 1 1.811 0.020 . 2 . . . . 61 ARG HB2 . 17484 1 697 . 1 1 61 61 ARG HB3 H 1 1.727 0.020 . 2 . . . . 61 ARG HB3 . 17484 1 698 . 1 1 61 61 ARG HG2 H 1 1.596 0.020 . 1 . . . . 61 ARG HG2 . 17484 1 699 . 1 1 61 61 ARG HG3 H 1 1.595 0.020 . 1 . . . . 61 ARG HG3 . 17484 1 700 . 1 1 61 61 ARG HD2 H 1 3.141 0.020 . 1 . . . . 61 ARG HD2 . 17484 1 701 . 1 1 61 61 ARG HD3 H 1 3.141 0.020 . 1 . . . . 61 ARG HD3 . 17484 1 702 . 1 1 61 61 ARG C C 13 176.111 0.400 . 1 . . . . 61 ARG C . 17484 1 703 . 1 1 61 61 ARG CA C 13 56.374 0.400 . 1 . . . . 61 ARG CA . 17484 1 704 . 1 1 61 61 ARG CB C 13 30.538 0.400 . 1 . . . . 61 ARG CB . 17484 1 705 . 1 1 61 61 ARG CG C 13 27.310 0.400 . 1 . . . . 61 ARG CG . 17484 1 706 . 1 1 61 61 ARG CD C 13 43.258 0.400 . 1 . . . . 61 ARG CD . 17484 1 707 . 1 1 61 61 ARG N N 15 121.811 0.400 . 1 . . . . 61 ARG N . 17484 1 708 . 1 1 62 62 LYS H H 1 8.301 0.020 . 1 . . . . 62 LYS H . 17484 1 709 . 1 1 62 62 LYS HA H 1 4.259 0.020 . 1 . . . . 62 LYS HA . 17484 1 710 . 1 1 62 62 LYS HB2 H 1 1.828 0.020 . 2 . . . . 62 LYS HB2 . 17484 1 711 . 1 1 62 62 LYS HB3 H 1 1.775 0.020 . 2 . . . . 62 LYS HB3 . 17484 1 712 . 1 1 62 62 LYS HG2 H 1 1.433 0.020 . 1 . . . . 62 LYS HG2 . 17484 1 713 . 1 1 62 62 LYS HG3 H 1 1.433 0.020 . 1 . . . . 62 LYS HG3 . 17484 1 714 . 1 1 62 62 LYS HD2 H 1 1.670 0.020 . 1 . . . . 62 LYS HD2 . 17484 1 715 . 1 1 62 62 LYS HD3 H 1 1.669 0.020 . 1 . . . . 62 LYS HD3 . 17484 1 716 . 1 1 62 62 LYS HE2 H 1 2.983 0.020 . 2 . . . . 62 LYS HE2 . 17484 1 717 . 1 1 62 62 LYS HE3 H 1 2.986 0.020 . 2 . . . . 62 LYS HE3 . 17484 1 718 . 1 1 62 62 LYS C C 13 176.279 0.400 . 1 . . . . 62 LYS C . 17484 1 719 . 1 1 62 62 LYS CA C 13 56.574 0.400 . 1 . . . . 62 LYS CA . 17484 1 720 . 1 1 62 62 LYS CB C 13 32.701 0.400 . 1 . . . . 62 LYS CB . 17484 1 721 . 1 1 62 62 LYS CG C 13 24.910 0.400 . 1 . . . . 62 LYS CG . 17484 1 722 . 1 1 62 62 LYS CD C 13 28.780 0.400 . 1 . . . . 62 LYS CD . 17484 1 723 . 1 1 62 62 LYS CE C 13 42.113 0.400 . 1 . . . . 62 LYS CE . 17484 1 724 . 1 1 62 62 LYS N N 15 122.701 0.400 . 1 . . . . 62 LYS N . 17484 1 725 . 1 1 63 63 GLN H H 1 8.375 0.020 . 1 . . . . 63 GLN H . 17484 1 726 . 1 1 63 63 GLN HA H 1 4.314 0.020 . 1 . . . . 63 GLN HA . 17484 1 727 . 1 1 63 63 GLN HB2 H 1 2.077 0.020 . 2 . . . . 63 GLN HB2 . 17484 1 728 . 1 1 63 63 GLN HB3 H 1 1.996 0.020 . 2 . . . . 63 GLN HB3 . 17484 1 729 . 1 1 63 63 GLN HG2 H 1 2.358 0.020 . 2 . . . . 63 GLN HG2 . 17484 1 730 . 1 1 63 63 GLN HG3 H 1 2.360 0.020 . 2 . . . . 63 GLN HG3 . 17484 1 731 . 1 1 63 63 GLN HE21 H 1 7.532 0.020 . 2 . . . . 63 GLN HE21 . 17484 1 732 . 1 1 63 63 GLN HE22 H 1 6.870 0.020 . 2 . . . . 63 GLN HE22 . 17484 1 733 . 1 1 63 63 GLN C C 13 175.679 0.400 . 1 . . . . 63 GLN C . 17484 1 734 . 1 1 63 63 GLN CA C 13 55.965 0.400 . 1 . . . . 63 GLN CA . 17484 1 735 . 1 1 63 63 GLN CB C 13 29.354 0.400 . 1 . . . . 63 GLN CB . 17484 1 736 . 1 1 63 63 GLN CG C 13 33.720 0.400 . 1 . . . . 63 GLN CG . 17484 1 737 . 1 1 63 63 GLN N N 15 121.717 0.400 . 1 . . . . 63 GLN N . 17484 1 738 . 1 1 63 63 GLN NE2 N 15 112.442 0.400 . 1 . . . . 63 GLN NE2 . 17484 1 739 . 1 1 64 64 LEU H H 1 8.384 0.020 . 1 . . . . 64 LEU H . 17484 1 740 . 1 1 64 64 LEU HA H 1 4.374 0.020 . 1 . . . . 64 LEU HA . 17484 1 741 . 1 1 64 64 LEU HB2 H 1 1.661 0.020 . 2 . . . . 64 LEU HB2 . 17484 1 742 . 1 1 64 64 LEU HB3 H 1 1.617 0.020 . 2 . . . . 64 LEU HB3 . 17484 1 743 . 1 1 64 64 LEU HG H 1 1.639 0.020 . 1 . . . . 64 LEU HG . 17484 1 744 . 1 1 64 64 LEU HD11 H 1 0.906 0.020 . 2 . . . . 64 LEU HD11 . 17484 1 745 . 1 1 64 64 LEU HD12 H 1 0.906 0.020 . 2 . . . . 64 LEU HD11 . 17484 1 746 . 1 1 64 64 LEU HD13 H 1 0.906 0.020 . 2 . . . . 64 LEU HD11 . 17484 1 747 . 1 1 64 64 LEU HD21 H 1 0.848 0.020 . 2 . . . . 64 LEU HD21 . 17484 1 748 . 1 1 64 64 LEU HD22 H 1 0.848 0.020 . 2 . . . . 64 LEU HD21 . 17484 1 749 . 1 1 64 64 LEU HD23 H 1 0.848 0.020 . 2 . . . . 64 LEU HD21 . 17484 1 750 . 1 1 64 64 LEU C C 13 177.453 0.400 . 1 . . . . 64 LEU C . 17484 1 751 . 1 1 64 64 LEU CA C 13 55.190 0.400 . 1 . . . . 64 LEU CA . 17484 1 752 . 1 1 64 64 LEU CB C 13 42.383 0.400 . 1 . . . . 64 LEU CB . 17484 1 753 . 1 1 64 64 LEU CG C 13 26.770 0.400 . 1 . . . . 64 LEU CG . 17484 1 754 . 1 1 64 64 LEU CD1 C 13 25.325 0.400 . 1 . . . . 64 LEU CD1 . 17484 1 755 . 1 1 64 64 LEU CD2 C 13 23.254 0.400 . 1 . . . . 64 LEU CD2 . 17484 1 756 . 1 1 64 64 LEU N N 15 123.545 0.400 . 1 . . . . 64 LEU N . 17484 1 757 . 1 1 65 65 SER H H 1 8.354 0.020 . 1 . . . . 65 SER H . 17484 1 758 . 1 1 65 65 SER HA H 1 4.435 0.020 . 1 . . . . 65 SER HA . 17484 1 759 . 1 1 65 65 SER HB2 H 1 3.930 0.020 . 2 . . . . 65 SER HB2 . 17484 1 760 . 1 1 65 65 SER HB3 H 1 3.868 0.020 . 2 . . . . 65 SER HB3 . 17484 1 761 . 1 1 65 65 SER C C 13 174.530 0.400 . 1 . . . . 65 SER C . 17484 1 762 . 1 1 65 65 SER CA C 13 58.536 0.400 . 1 . . . . 65 SER CA . 17484 1 763 . 1 1 65 65 SER CB C 13 63.719 0.400 . 1 . . . . 65 SER CB . 17484 1 764 . 1 1 65 65 SER N N 15 116.279 0.400 . 1 . . . . 65 SER N . 17484 1 765 . 1 1 66 66 SER H H 1 8.280 0.020 . 1 . . . . 66 SER H . 17484 1 766 . 1 1 66 66 SER HA H 1 4.451 0.020 . 1 . . . . 66 SER HA . 17484 1 767 . 1 1 66 66 SER HB2 H 1 3.942 0.020 . 2 . . . . 66 SER HB2 . 17484 1 768 . 1 1 66 66 SER HB3 H 1 3.867 0.020 . 2 . . . . 66 SER HB3 . 17484 1 769 . 1 1 66 66 SER C C 13 174.530 0.400 . 1 . . . . 66 SER C . 17484 1 770 . 1 1 66 66 SER CA C 13 58.332 0.400 . 1 . . . . 66 SER CA . 17484 1 771 . 1 1 66 66 SER CB C 13 63.842 0.400 . 1 . . . . 66 SER CB . 17484 1 772 . 1 1 66 66 SER N N 15 117.123 0.400 . 1 . . . . 66 SER N . 17484 1 773 . 1 1 67 67 GLU H H 1 8.399 0.020 . 1 . . . . 67 GLU H . 17484 1 774 . 1 1 67 67 GLU HA H 1 4.313 0.020 . 1 . . . . 67 GLU HA . 17484 1 775 . 1 1 67 67 GLU HB2 H 1 2.086 0.020 . 2 . . . . 67 GLU HB2 . 17484 1 776 . 1 1 67 67 GLU HB3 H 1 1.959 0.020 . 2 . . . . 67 GLU HB3 . 17484 1 777 . 1 1 67 67 GLU HG2 H 1 2.280 0.020 . 2 . . . . 67 GLU HG2 . 17484 1 778 . 1 1 67 67 GLU HG3 H 1 2.245 0.020 . 2 . . . . 67 GLU HG3 . 17484 1 779 . 1 1 67 67 GLU C C 13 176.159 0.400 . 1 . . . . 67 GLU C . 17484 1 780 . 1 1 67 67 GLU CA C 13 56.577 0.400 . 1 . . . . 67 GLU CA . 17484 1 781 . 1 1 67 67 GLU CB C 13 29.909 0.400 . 1 . . . . 67 GLU CB . 17484 1 782 . 1 1 67 67 GLU CG C 13 36.010 0.400 . 1 . . . . 67 GLU CG . 17484 1 783 . 1 1 67 67 GLU N N 15 122.420 0.400 . 1 . . . . 67 GLU N . 17484 1 784 . 1 1 68 68 LEU H H 1 8.143 0.020 . 1 . . . . 68 LEU H . 17484 1 785 . 1 1 68 68 LEU HA H 1 4.363 0.020 . 1 . . . . 68 LEU HA . 17484 1 786 . 1 1 68 68 LEU HB2 H 1 1.636 0.020 . 2 . . . . 68 LEU HB2 . 17484 1 787 . 1 1 68 68 LEU HB3 H 1 1.631 0.020 . 2 . . . . 68 LEU HB3 . 17484 1 788 . 1 1 68 68 LEU HG H 1 1.615 0.020 . 1 . . . . 68 LEU HG . 17484 1 789 . 1 1 68 68 LEU HD11 H 1 0.861 0.020 . 2 . . . . 68 LEU HD11 . 17484 1 790 . 1 1 68 68 LEU HD12 H 1 0.861 0.020 . 2 . . . . 68 LEU HD11 . 17484 1 791 . 1 1 68 68 LEU HD13 H 1 0.861 0.020 . 2 . . . . 68 LEU HD11 . 17484 1 792 . 1 1 68 68 LEU HD21 H 1 0.858 0.020 . 2 . . . . 68 LEU HD21 . 17484 1 793 . 1 1 68 68 LEU HD22 H 1 0.858 0.020 . 2 . . . . 68 LEU HD21 . 17484 1 794 . 1 1 68 68 LEU HD23 H 1 0.858 0.020 . 2 . . . . 68 LEU HD21 . 17484 1 795 . 1 1 68 68 LEU C C 13 176.638 0.400 . 1 . . . . 68 LEU C . 17484 1 796 . 1 1 68 68 LEU CA C 13 54.945 0.400 . 1 . . . . 68 LEU CA . 17484 1 797 . 1 1 68 68 LEU CB C 13 42.415 0.400 . 1 . . . . 68 LEU CB . 17484 1 798 . 1 1 68 68 LEU CG C 13 26.770 0.400 . 1 . . . . 68 LEU CG . 17484 1 799 . 1 1 68 68 LEU CD1 C 13 23.202 0.400 . 1 . . . . 68 LEU CD1 . 17484 1 800 . 1 1 68 68 LEU CD2 C 13 23.149 0.400 . 1 . . . . 68 LEU CD2 . 17484 1 801 . 1 1 68 68 LEU N N 15 122.186 0.400 . 1 . . . . 68 LEU N . 17484 1 802 . 1 1 69 69 GLY H H 1 7.900 0.020 . 1 . . . . 69 GLY H . 17484 1 803 . 1 1 69 69 GLY HA2 H 1 3.745 0.020 . 1 . . . . 69 GLY HA2 . 17484 1 804 . 1 1 69 69 GLY HA3 H 1 3.746 0.020 . 1 . . . . 69 GLY HA3 . 17484 1 805 . 1 1 69 69 GLY CA C 13 45.950 0.400 . 1 . . . . 69 GLY CA . 17484 1 806 . 1 1 69 69 GLY N N 15 115.342 0.400 . 1 . . . . 69 GLY N . 17484 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 17484 _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 . _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.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 DHN . 1 1 11 11 MET H H 1 . . 1 1 11 11 MET N N 15 . 3.745 . . 0.400 . . . 1 11 MET H 1 11 MET N 17484 1 2 DHN . 1 1 12 12 SER H H 1 . . 1 1 12 12 SER N N 15 . 3.067 . . 0.400 . . . 1 12 SER H 1 12 SER N 17484 1 3 DHN . 1 1 14 14 THR H H 1 . . 1 1 14 14 THR N N 15 . 5.121 . . 0.400 . . . 1 14 THR H 1 14 THR N 17484 1 4 DHN . 1 1 15 15 GLN H H 1 . . 1 1 15 15 GLN N N 15 . -6.559 . . 0.400 . . . 1 15 GLN H 1 15 GLN N 17484 1 5 DHN . 1 1 16 16 VAL H H 1 . . 1 1 16 16 VAL N N 15 . -8.342 . . 0.400 . . . 1 16 VAL H 1 16 VAL N 17484 1 6 DHN . 1 1 19 19 LEU H H 1 . . 1 1 19 19 LEU N N 15 . -6.693 . . 0.400 . . . 1 19 LEU H 1 19 LEU N 17484 1 7 DHN . 1 1 20 20 GLU H H 1 . . 1 1 20 20 GLU N N 15 . -8.418 . . 0.400 . . . 1 20 GLU H 1 20 GLU N 17484 1 8 DHN . 1 1 21 21 ARG H H 1 . . 1 1 21 21 ARG N N 15 . 6.752 . . 0.400 . . . 1 21 ARG H 1 21 ARG N 17484 1 9 DHN . 1 1 23 23 PHE H H 1 . . 1 1 23 23 PHE N N 15 . -5.493 . . 0.400 . . . 1 23 PHE H 1 23 PHE N 17484 1 10 DHN . 1 1 24 24 SER H H 1 . . 1 1 24 24 SER N N 15 . 2.451 . . 0.400 . . . 1 24 SER H 1 24 SER N 17484 1 11 DHN . 1 1 25 25 HIS H H 1 . . 1 1 25 25 HIS N N 15 . 18.333 . . 0.400 . . . 1 25 HIS H 1 25 HIS N 17484 1 12 DHN . 1 1 27 27 LYS H H 1 . . 1 1 27 27 LYS N N 15 . 2.508 . . 0.400 . . . 1 27 LYS H 1 27 LYS N 17484 1 13 DHN . 1 1 29 29 LEU H H 1 . . 1 1 29 29 LEU N N 15 . -7.106 . . 0.400 . . . 1 29 LEU H 1 29 LEU N 17484 1 14 DHN . 1 1 30 30 SER H H 1 . . 1 1 30 30 SER N N 15 . -15.455 . . 0.400 . . . 1 30 SER H 1 30 SER N 17484 1 15 DHN . 1 1 31 31 ALA H H 1 . . 1 1 31 31 ALA N N 15 . -12.780 . . 0.400 . . . 1 31 ALA H 1 31 ALA N 17484 1 16 DHN . 1 1 33 33 GLU H H 1 . . 1 1 33 33 GLU N N 15 . -1.454 . . 0.400 . . . 1 33 GLU H 1 33 GLU N 17484 1 17 DHN . 1 1 34 34 ARG H H 1 . . 1 1 34 34 ARG N N 15 . -15.444 . . 0.400 . . . 1 34 ARG H 1 34 ARG N 17484 1 18 DHN . 1 1 35 35 ALA H H 1 . . 1 1 35 35 ALA N N 15 . -11.862 . . 0.400 . . . 1 35 ALA H 1 35 ALA N 17484 1 19 DHN . 1 1 38 38 ALA H H 1 . . 1 1 38 38 ALA N N 15 . -13.189 . . 0.400 . . . 1 38 ALA H 1 38 ALA N 17484 1 20 DHN . 1 1 39 39 LYS H H 1 . . 1 1 39 39 LYS N N 15 . -10.342 . . 0.400 . . . 1 39 LYS H 1 39 LYS N 17484 1 21 DHN . 1 1 40 40 ASN H H 1 . . 1 1 40 40 ASN N N 15 . -2.469 . . 0.400 . . . 1 40 ASN H 1 40 ASN N 17484 1 22 DHN . 1 1 41 41 LEU H H 1 . . 1 1 41 41 LEU N N 15 . -14.355 . . 0.400 . . . 1 41 LEU H 1 41 LEU N 17484 1 23 DHN . 1 1 42 42 LYS H H 1 . . 1 1 42 42 LYS N N 15 . -6.455 . . 0.400 . . . 1 42 LYS H 1 42 LYS N 17484 1 24 DHN . 1 1 43 43 LEU H H 1 . . 1 1 43 43 LEU N N 15 . -7.400 . . 0.400 . . . 1 43 LEU H 1 43 LEU N 17484 1 25 DHN . 1 1 44 44 THR H H 1 . . 1 1 44 44 THR N N 15 . 6.804 . . 0.400 . . . 1 44 THR H 1 44 THR N 17484 1 26 DHN . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU N N 15 . 22.379 . . 0.400 . . . 1 45 GLU H 1 45 GLU N 17484 1 27 DHN . 1 1 46 46 THR H H 1 . . 1 1 46 46 THR N N 15 . 23.077 . . 0.400 . . . 1 46 THR H 1 46 THR N 17484 1 28 DHN . 1 1 48 48 VAL H H 1 . . 1 1 48 48 VAL N N 15 . 23.479 . . 0.400 . . . 1 48 VAL H 1 48 VAL N 17484 1 29 DHN . 1 1 50 50 ILE H H 1 . . 1 1 50 50 ILE N N 15 . 24.813 . . 0.400 . . . 1 50 ILE H 1 50 ILE N 17484 1 30 DHN . 1 1 51 51 TRP H H 1 . . 1 1 51 51 TRP N N 15 . 26.060 . . 0.400 . . . 1 51 TRP H 1 51 TRP N 17484 1 31 DHN . 1 1 52 52 PHE H H 1 . . 1 1 52 52 PHE N N 15 . 26.215 . . 0.400 . . . 1 52 PHE H 1 52 PHE N 17484 1 32 DHN . 1 1 54 54 ASN H H 1 . . 1 1 54 54 ASN N N 15 . 26.665 . . 0.400 . . . 1 54 ASN H 1 54 ASN N 17484 1 33 DHN . 1 1 55 55 ARG H H 1 . . 1 1 55 55 ARG N N 15 . 25.658 . . 0.400 . . . 1 55 ARG H 1 55 ARG N 17484 1 34 DHN . 1 1 56 56 ARG H H 1 . . 1 1 56 56 ARG N N 15 . 17.343 . . 0.400 . . . 1 56 ARG H 1 56 ARG N 17484 1 35 DHN . 1 1 58 58 LYS H H 1 . . 1 1 58 58 LYS N N 15 . 16.167 . . 0.400 . . . 1 58 LYS H 1 58 LYS N 17484 1 36 DHN . 1 1 59 59 THR H H 1 . . 1 1 59 59 THR N N 15 . 2.004 . . 0.400 . . . 1 59 THR H 1 59 THR N 17484 1 37 DHN . 1 1 60 60 LYS H H 1 . . 1 1 60 60 LYS N N 15 . 0.541 . . 0.400 . . . 1 60 LYS H 1 60 LYS N 17484 1 38 DHN . 1 1 61 61 ARG H H 1 . . 1 1 61 61 ARG N N 15 . 1.783 . . 0.400 . . . 1 61 ARG H 1 61 ARG N 17484 1 39 DHN . 1 1 62 62 LYS H H 1 . . 1 1 62 62 LYS N N 15 . -3.544 . . 0.400 . . . 1 62 LYS H 1 62 LYS N 17484 1 40 DHN . 1 1 63 63 GLN H H 1 . . 1 1 63 63 GLN N N 15 . -2.539 . . 0.400 . . . 1 63 GLN H 1 63 GLN N 17484 1 41 DHN . 1 1 64 64 LEU H H 1 . . 1 1 64 64 LEU N N 15 . -1.533 . . 0.400 . . . 1 64 LEU H 1 64 LEU N 17484 1 42 DHN . 1 1 65 65 SER H H 1 . . 1 1 65 65 SER N N 15 . -1.378 . . 0.400 . . . 1 65 SER H 1 65 SER N 17484 1 43 DHN . 1 1 67 67 GLU H H 1 . . 1 1 67 67 GLU N N 15 . -0.625 . . 0.400 . . . 1 67 GLU H 1 67 GLU N 17484 1 44 DHN . 1 1 68 68 LEU H H 1 . . 1 1 68 68 LEU N N 15 . 0.009 . . 0.400 . . . 1 68 LEU H 1 68 LEU N 17484 1 45 DHN . 1 1 69 69 GLY H H 1 . . 1 1 69 69 GLY N N 15 . -0.038 . . 0.400 . . . 1 69 GLY H 1 69 GLY N 17484 1 stop_ save_ save_RDC_list_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_2 _RDC_list.Entry_ID 17484 _RDC_list.ID 2 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H . _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.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 DHN . 1 1 12 12 SER H H 1 . . 1 1 12 12 SER N N 15 . -0.824 . . 4.000 . . . 1 12 SER H 1 12 SER N 17484 2 2 DHN . 1 1 14 14 THR H H 1 . . 1 1 14 14 THR N N 15 . -0.526 . . 4.000 . . . 1 14 THR H 1 14 THR N 17484 2 3 DHN . 1 1 15 15 GLN H H 1 . . 1 1 15 15 GLN N N 15 . 0.765 . . 4.000 . . . 1 15 GLN H 1 15 GLN N 17484 2 4 DHN . 1 1 16 16 VAL H H 1 . . 1 1 16 16 VAL N N 15 . 0.715 . . 4.000 . . . 1 16 VAL H 1 16 VAL N 17484 2 5 DHN . 1 1 17 17 ILE H H 1 . . 1 1 17 17 ILE N N 15 . -0.165 . . 4.000 . . . 1 17 ILE H 1 17 ILE N 17484 2 6 DHN . 1 1 19 19 LEU H H 1 . . 1 1 19 19 LEU N N 15 . 0.863 . . 4.000 . . . 1 19 LEU H 1 19 LEU N 17484 2 7 DHN . 1 1 20 20 GLU H H 1 . . 1 1 20 20 GLU N N 15 . 0.667 . . 4.000 . . . 1 20 GLU H 1 20 GLU N 17484 2 8 DHN . 1 1 21 21 ARG H H 1 . . 1 1 21 21 ARG N N 15 . -0.667 . . 4.000 . . . 1 21 ARG H 1 21 ARG N 17484 2 9 DHN . 1 1 23 23 PHE H H 1 . . 1 1 23 23 PHE N N 15 . 0.368 . . 4.000 . . . 1 23 PHE H 1 23 PHE N 17484 2 10 DHN . 1 1 24 24 SER H H 1 . . 1 1 24 24 SER N N 15 . 0.138 . . 4.000 . . . 1 24 SER H 1 24 SER N 17484 2 11 DHN . 1 1 25 25 HIS H H 1 . . 1 1 25 25 HIS N N 15 . -1.670 . . 4.000 . . . 1 25 HIS H 1 25 HIS N 17484 2 12 DHN . 1 1 26 26 GLN H H 1 . . 1 1 26 26 GLN N N 15 . 0.232 . . 4.000 . . . 1 26 GLN H 1 26 GLN N 17484 2 13 DHN . 1 1 27 27 LYS H H 1 . . 1 1 27 27 LYS N N 15 . -0.186 . . 4.000 . . . 1 27 LYS H 1 27 LYS N 17484 2 14 DHN . 1 1 30 30 SER H H 1 . . 1 1 30 30 SER N N 15 . 1.537 . . 4.000 . . . 1 30 SER H 1 30 SER N 17484 2 15 DHN . 1 1 31 31 ALA H H 1 . . 1 1 31 31 ALA N N 15 . 0.681 . . 4.000 . . . 1 31 ALA H 1 31 ALA N 17484 2 16 DHN . 1 1 33 33 GLU H H 1 . . 1 1 33 33 GLU N N 15 . -0.257 . . 4.000 . . . 1 33 GLU H 1 33 GLU N 17484 2 17 DHN . 1 1 34 34 ARG H H 1 . . 1 1 34 34 ARG N N 15 . 1.518 . . 4.000 . . . 1 34 ARG H 1 34 ARG N 17484 2 18 DHN . 1 1 36 36 HIS H H 1 . . 1 1 36 36 HIS N N 15 . -0.003 . . 4.000 . . . 1 36 HIS H 1 36 HIS N 17484 2 19 DHN . 1 1 38 38 ALA H H 1 . . 1 1 38 38 ALA N N 15 . 1.575 . . 4.000 . . . 1 38 ALA H 1 38 ALA N 17484 2 20 DHN . 1 1 39 39 LYS H H 1 . . 1 1 39 39 LYS N N 15 . 0.866 . . 4.000 . . . 1 39 LYS H 1 39 LYS N 17484 2 21 DHN . 1 1 40 40 ASN H H 1 . . 1 1 40 40 ASN N N 15 . -0.057 . . 4.000 . . . 1 40 ASN H 1 40 ASN N 17484 2 22 DHN . 1 1 41 41 LEU H H 1 . . 1 1 41 41 LEU N N 15 . 1.460 . . 4.000 . . . 1 41 LEU H 1 41 LEU N 17484 2 23 DHN . 1 1 42 42 LYS H H 1 . . 1 1 42 42 LYS N N 15 . 0.713 . . 4.000 . . . 1 42 LYS H 1 42 LYS N 17484 2 24 DHN . 1 1 43 43 LEU H H 1 . . 1 1 43 43 LEU N N 15 . 0.584 . . 4.000 . . . 1 43 LEU H 1 43 LEU N 17484 2 25 DHN . 1 1 44 44 THR H H 1 . . 1 1 44 44 THR N N 15 . -1.032 . . 4.000 . . . 1 44 THR H 1 44 THR N 17484 2 26 DHN . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU N N 15 . -2.252 . . 4.000 . . . 1 45 GLU H 1 45 GLU N 17484 2 27 DHN . 1 1 46 46 THR H H 1 . . 1 1 46 46 THR N N 15 . -1.932 . . 4.000 . . . 1 46 THR H 1 46 THR N 17484 2 28 DHN . 1 1 48 48 VAL H H 1 . . 1 1 48 48 VAL N N 15 . -2.239 . . 4.000 . . . 1 48 VAL H 1 48 VAL N 17484 2 29 DHN . 1 1 49 49 LYS H H 1 . . 1 1 49 49 LYS N N 15 . -1.449 . . 4.000 . . . 1 49 LYS H 1 49 LYS N 17484 2 30 DHN . 1 1 50 50 ILE H H 1 . . 1 1 50 50 ILE N N 15 . -2.189 . . 4.000 . . . 1 50 ILE H 1 50 ILE N 17484 2 31 DHN . 1 1 51 51 TRP H H 1 . . 1 1 51 51 TRP N N 15 . -2.424 . . 4.000 . . . 1 51 TRP H 1 51 TRP N 17484 2 32 DHN . 1 1 52 52 PHE H H 1 . . 1 1 52 52 PHE N N 15 . -1.935 . . 4.000 . . . 1 52 PHE H 1 52 PHE N 17484 2 33 DHN . 1 1 53 53 GLN H H 1 . . 1 1 53 53 GLN N N 15 . -1.391 . . 4.000 . . . 1 53 GLN H 1 53 GLN N 17484 2 34 DHN . 1 1 55 55 ARG H H 1 . . 1 1 55 55 ARG N N 15 . -2.229 . . 4.000 . . . 1 55 ARG H 1 55 ARG N 17484 2 35 DHN . 1 1 56 56 ARG H H 1 . . 1 1 56 56 ARG N N 15 . -1.076 . . 4.000 . . . 1 56 ARG H 1 56 ARG N 17484 2 36 DHN . 1 1 58 58 LYS H H 1 . . 1 1 58 58 LYS N N 15 . -2.052 . . 4.000 . . . 1 58 LYS H 1 58 LYS N 17484 2 37 DHN . 1 1 59 59 THR H H 1 . . 1 1 59 59 THR N N 15 . 0.137 . . 4.000 . . . 1 59 THR H 1 59 THR N 17484 2 38 DHN . 1 1 60 60 LYS H H 1 . . 1 1 60 60 LYS N N 15 . -0.607 . . 4.000 . . . 1 60 LYS H 1 60 LYS N 17484 2 39 DHN . 1 1 61 61 ARG H H 1 . . 1 1 61 61 ARG N N 15 . -0.512 . . 4.000 . . . 1 61 ARG H 1 61 ARG N 17484 2 40 DHN . 1 1 62 62 LYS H H 1 . . 1 1 62 62 LYS N N 15 . -0.373 . . 4.000 . . . 1 62 LYS H 1 62 LYS N 17484 2 41 DHN . 1 1 63 63 GLN H H 1 . . 1 1 63 63 GLN N N 15 . -0.265 . . 4.000 . . . 1 63 GLN H 1 63 GLN N 17484 2 42 DHN . 1 1 64 64 LEU H H 1 . . 1 1 64 64 LEU N N 15 . -0.871 . . 4.000 . . . 1 64 LEU H 1 64 LEU N 17484 2 43 DHN . 1 1 65 65 SER H H 1 . . 1 1 65 65 SER N N 15 . -1.192 . . 4.000 . . . 1 65 SER H 1 65 SER N 17484 2 44 DHN . 1 1 67 67 GLU H H 1 . . 1 1 67 67 GLU N N 15 . 0.176 . . 4.000 . . . 1 67 GLU H 1 67 GLU N 17484 2 45 DHN . 1 1 68 68 LEU H H 1 . . 1 1 68 68 LEU N N 15 . -0.093 . . 4.000 . . . 1 68 LEU H 1 68 LEU N 17484 2 46 DHN . 1 1 69 69 GLY H H 1 . . 1 1 69 69 GLY N N 15 . 0.059 . . 4.000 . . . 1 69 GLY H 1 69 GLY N 17484 2 stop_ save_