data_5060 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5060 _Entry.Title ; 1H, 15N, 13C NMR Assignments of TM006 Protein from Thermotoga maritima ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-06-15 _Entry.Accession_date 2001-06-18 _Entry.Last_release_date 2002-02-20 _Entry.Original_release_date 2002-02-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Alexei Denisov . Y. . 5060 2 Grzegorz Finak . . . 5060 3 Kalle Gehring . . . 5060 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5060 coupling_constants 1 5060 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 457 5060 '13C chemical shifts' 253 5060 '15N chemical shifts' 81 5060 'coupling constants' 79 5060 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-02-20 2001-06-15 original author . 5060 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5060 _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 'An NMR approach to structural proteomics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 99 _Citation.Journal_issue 4 _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 1825 _Citation.Page_last 1830 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Adelinda Yee . . . 5060 1 2 Xiaoqing Chang . . . 5060 1 3 Antonio Pineda-Lucena . . . 5060 1 4 Bin Wu . . . 5060 1 5 Anthony Semesi . . . 5060 1 6 Brian Le . . . 5060 1 7 Theresa Ramelot . . . 5060 1 8 Gregory Lee . M. . 5060 1 9 Sudeepa Bhattacharyya . . . 5060 1 10 Pablo Gutierrez . . . 5060 1 11 Alexei Denisov . . . 5060 1 12 Chang-Hun Lee . . . 5060 1 13 John Cort . R. . 5060 1 14 Guennadi Kozlov . . . 5060 1 15 Jack Liao . . . 5060 1 16 Grzegorz Finak . . . 5060 1 17 Limin Chen . . . 5060 1 18 David Wishart . . . 5060 1 19 Weontae Lee . . . 5060 1 20 Lawrence McIntosh . P. . 5060 1 21 Kalle Gehring . . . 5060 1 22 Michael Kennedy . A. . 5060 1 23 Aled Edwards . M. . 5060 1 24 Cheryl Arrowsmith . H. . 5060 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 5060 1 protein 5060 1 structure 5060 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TM006 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TM006 _Assembly.Entry_ID 5060 _Assembly.ID 1 _Assembly.Name 'TM006 protein from Thermotoga maritima' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5060 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 TM006 1 $TM006 . . . native . . . . . 5060 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'TM006 protein from Thermotoga maritima' system 5060 1 TM006 abbreviation 5060 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TM006 _Entity.Sf_category entity _Entity.Sf_framecode TM006 _Entity.Entry_ID 5060 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'TM006 protein from Thermotoga maritima' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSHHHHHHSSGLVPRGSHM AKYQVTKTLDVRGEVCPVPD VETKRALQNMKPGEILEVWI DYPMSKERIPETVKKLGHEV LEIEEVGPSEWKIYIKVK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11200 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1JDQ . "Solution Structure Of Tm006 Protein From Thermotoga Maritima" . . . . . 100.00 98 100.00 100.00 3.62e-63 . . . . 5060 1 2 no GB AAD36062 . "conserved hypothetical protein [Thermotoga maritima MSB8]" . . . . . 80.61 79 100.00 100.00 3.31e-48 . . . . 5060 1 3 no GB ABQ47759 . "SirA family protein [Thermotoga petrophila RKU-1]" . . . . . 80.61 79 100.00 100.00 3.31e-48 . . . . 5060 1 4 no GB ACB10143 . "SirA family protein [Thermotoga sp. RQ2]" . . . . . 80.61 79 100.00 100.00 3.31e-48 . . . . 5060 1 5 no GB ACM23771 . "Hypothetical Protein CTN_1595 [Thermotoga neapolitana DSM 4359]" . . . . . 82.65 82 97.53 97.53 2.60e-48 . . . . 5060 1 6 no GB ADA67833 . "SirA family protein [Thermotoga naphthophila RKU-10]" . . . . . 80.61 79 100.00 100.00 3.31e-48 . . . . 5060 1 7 no REF NP_228791 . "hypothetical protein TM0983 [Thermotoga maritima MSB8]" . . . . . 80.61 79 100.00 100.00 3.31e-48 . . . . 5060 1 8 no REF WP_004080581 . "MULTISPECIES: hypothetical protein [Thermotoga]" . . . . . 80.61 79 100.00 100.00 3.31e-48 . . . . 5060 1 9 no REF WP_013932246 . "hypothetical protein [Thermotoga thermarum]" . . . . . 80.61 79 97.47 100.00 1.01e-46 . . . . 5060 1 10 no REF WP_015920041 . "hypothetical protein [Thermotoga neapolitana]" . . . . . 82.65 82 97.53 97.53 2.60e-48 . . . . 5060 1 11 no REF YP_001245335 . "SirA family protein [Thermotoga petrophila RKU-1]" . . . . . 80.61 79 100.00 100.00 3.31e-48 . . . . 5060 1 12 no SP Q9X078 . "RecName: Full=UPF0033 protein TM_0983 [Thermotoga maritima MSB8]" . . . . . 80.61 79 100.00 100.00 3.31e-48 . . . . 5060 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'TM006 protein from Thermotoga maritima' common 5060 1 'TM0983 protein' variant 5060 1 TM006 abbreviation 5060 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'TM0983 protein' . 5060 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 . GLY . 5060 1 2 . SER . 5060 1 3 . SER . 5060 1 4 . HIS . 5060 1 5 . HIS . 5060 1 6 . HIS . 5060 1 7 . HIS . 5060 1 8 . HIS . 5060 1 9 . HIS . 5060 1 10 . SER . 5060 1 11 . SER . 5060 1 12 . GLY . 5060 1 13 . LEU . 5060 1 14 . VAL . 5060 1 15 . PRO . 5060 1 16 . ARG . 5060 1 17 . GLY . 5060 1 18 . SER . 5060 1 19 . HIS . 5060 1 20 . MET . 5060 1 21 . ALA . 5060 1 22 . LYS . 5060 1 23 . TYR . 5060 1 24 . GLN . 5060 1 25 . VAL . 5060 1 26 . THR . 5060 1 27 . LYS . 5060 1 28 . THR . 5060 1 29 . LEU . 5060 1 30 . ASP . 5060 1 31 . VAL . 5060 1 32 . ARG . 5060 1 33 . GLY . 5060 1 34 . GLU . 5060 1 35 . VAL . 5060 1 36 . CYS . 5060 1 37 . PRO . 5060 1 38 . VAL . 5060 1 39 . PRO . 5060 1 40 . ASP . 5060 1 41 . VAL . 5060 1 42 . GLU . 5060 1 43 . THR . 5060 1 44 . LYS . 5060 1 45 . ARG . 5060 1 46 . ALA . 5060 1 47 . LEU . 5060 1 48 . GLN . 5060 1 49 . ASN . 5060 1 50 . MET . 5060 1 51 . LYS . 5060 1 52 . PRO . 5060 1 53 . GLY . 5060 1 54 . GLU . 5060 1 55 . ILE . 5060 1 56 . LEU . 5060 1 57 . GLU . 5060 1 58 . VAL . 5060 1 59 . TRP . 5060 1 60 . ILE . 5060 1 61 . ASP . 5060 1 62 . TYR . 5060 1 63 . PRO . 5060 1 64 . MET . 5060 1 65 . SER . 5060 1 66 . LYS . 5060 1 67 . GLU . 5060 1 68 . ARG . 5060 1 69 . ILE . 5060 1 70 . PRO . 5060 1 71 . GLU . 5060 1 72 . THR . 5060 1 73 . VAL . 5060 1 74 . LYS . 5060 1 75 . LYS . 5060 1 76 . LEU . 5060 1 77 . GLY . 5060 1 78 . HIS . 5060 1 79 . GLU . 5060 1 80 . VAL . 5060 1 81 . LEU . 5060 1 82 . GLU . 5060 1 83 . ILE . 5060 1 84 . GLU . 5060 1 85 . GLU . 5060 1 86 . VAL . 5060 1 87 . GLY . 5060 1 88 . PRO . 5060 1 89 . SER . 5060 1 90 . GLU . 5060 1 91 . TRP . 5060 1 92 . LYS . 5060 1 93 . ILE . 5060 1 94 . TYR . 5060 1 95 . ILE . 5060 1 96 . LYS . 5060 1 97 . VAL . 5060 1 98 . LYS . 5060 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 . GLY 1 1 5060 1 . SER 2 2 5060 1 . SER 3 3 5060 1 . HIS 4 4 5060 1 . HIS 5 5 5060 1 . HIS 6 6 5060 1 . HIS 7 7 5060 1 . HIS 8 8 5060 1 . HIS 9 9 5060 1 . SER 10 10 5060 1 . SER 11 11 5060 1 . GLY 12 12 5060 1 . LEU 13 13 5060 1 . VAL 14 14 5060 1 . PRO 15 15 5060 1 . ARG 16 16 5060 1 . GLY 17 17 5060 1 . SER 18 18 5060 1 . HIS 19 19 5060 1 . MET 20 20 5060 1 . ALA 21 21 5060 1 . LYS 22 22 5060 1 . TYR 23 23 5060 1 . GLN 24 24 5060 1 . VAL 25 25 5060 1 . THR 26 26 5060 1 . LYS 27 27 5060 1 . THR 28 28 5060 1 . LEU 29 29 5060 1 . ASP 30 30 5060 1 . VAL 31 31 5060 1 . ARG 32 32 5060 1 . GLY 33 33 5060 1 . GLU 34 34 5060 1 . VAL 35 35 5060 1 . CYS 36 36 5060 1 . PRO 37 37 5060 1 . VAL 38 38 5060 1 . PRO 39 39 5060 1 . ASP 40 40 5060 1 . VAL 41 41 5060 1 . GLU 42 42 5060 1 . THR 43 43 5060 1 . LYS 44 44 5060 1 . ARG 45 45 5060 1 . ALA 46 46 5060 1 . LEU 47 47 5060 1 . GLN 48 48 5060 1 . ASN 49 49 5060 1 . MET 50 50 5060 1 . LYS 51 51 5060 1 . PRO 52 52 5060 1 . GLY 53 53 5060 1 . GLU 54 54 5060 1 . ILE 55 55 5060 1 . LEU 56 56 5060 1 . GLU 57 57 5060 1 . VAL 58 58 5060 1 . TRP 59 59 5060 1 . ILE 60 60 5060 1 . ASP 61 61 5060 1 . TYR 62 62 5060 1 . PRO 63 63 5060 1 . MET 64 64 5060 1 . SER 65 65 5060 1 . LYS 66 66 5060 1 . GLU 67 67 5060 1 . ARG 68 68 5060 1 . ILE 69 69 5060 1 . PRO 70 70 5060 1 . GLU 71 71 5060 1 . THR 72 72 5060 1 . VAL 73 73 5060 1 . LYS 74 74 5060 1 . LYS 75 75 5060 1 . LEU 76 76 5060 1 . GLY 77 77 5060 1 . HIS 78 78 5060 1 . GLU 79 79 5060 1 . VAL 80 80 5060 1 . LEU 81 81 5060 1 . GLU 82 82 5060 1 . ILE 83 83 5060 1 . GLU 84 84 5060 1 . GLU 85 85 5060 1 . VAL 86 86 5060 1 . GLY 87 87 5060 1 . PRO 88 88 5060 1 . SER 89 89 5060 1 . GLU 90 90 5060 1 . TRP 91 91 5060 1 . LYS 92 92 5060 1 . ILE 93 93 5060 1 . TYR 94 94 5060 1 . ILE 95 95 5060 1 . LYS 96 96 5060 1 . VAL 97 97 5060 1 . LYS 98 98 5060 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 5060 _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 $TM006 . 2336 . . 'Thermotoga maritima' 'Thermotoga maritima' . . Eubacteria . Thermotoga maritima . . . . . . . . . . . . . . . . . . . . . 5060 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 5060 _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 $TM006 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5060 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TM006 protein from Thermotoga maritima' '[U-99% 13C; U-99% 15N]' . . 1 $TM006 . . 2 . . mM . . . . 5060 1 2 H20 . . . . . . . 90 . . % . . . . 5060 1 3 D20 . . . . . . . 10 . . % . . . . 5060 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5060 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TM006 protein from Thermotoga maritima' '[U-99% 15N]' . . 1 $TM006 . . 2 . . mM . . . . 5060 2 2 H20 . . . . . . . 90 . . % . . . . 5060 2 3 D20 . . . . . . . 10 . . % . . . . 5060 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5060 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TM006 protein from Thermotoga maritima' . . . 1 $TM006 . . 5 . . mM . . . . 5060 3 2 H20 . . . . . . . 90 . . % . . . . 5060 3 3 D20 . . . . . . . 10 . . % . . . . 5060 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5060 _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 6.8 0.2 n/a 5060 1 temperature 310 1 K 5060 1 'ionic strength' 0.15 . M 5060 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5060 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.1 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 5060 1 'data processing' 5060 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5060 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details 'Bartels et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5060 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 5060 _Software.ID 3 _Software.Name ARIA _Software.Version 14.5.98 _Software.Details 'Nilges et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5060 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5060 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5060 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 5060 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 5060 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 2 '3D CBCA(CO)HN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 3 '3D HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 4 '3D HN(CA)CO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 5 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 6 '3D 15N-HMQC-NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 7 '3D 15N-HMQC-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 8 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 9 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 10 '2D 15N-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 11 '2D 13C-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5060 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5060 _NMR_spec_expt.ID 1 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5060 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D CBCA(CO)HN' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5060 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5060 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HN(CA)CO' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5060 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HNHA' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5060 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 15N-HMQC-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5060 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 15N-HMQC-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5060 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5060 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5060 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5060 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5060 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5060 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5060 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5060 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5060 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; We investigate the solution structure of our protein with all 98 residues, but first 20 residues in protein sequence are not part of original TM006 protein sequence and they were added for the protein purification and better solubility in our buffer solution (like the HIS-tag). These 20 residues are not folded in the protein structure and even some of them are not visible in 2D or 3D NMR spectra. ; _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 '3D HNCACB' . . . 5060 1 2 '3D CBCA(CO)HN' . . . 5060 1 3 '3D HNCO' . . . 5060 1 4 '3D HN(CA)CO' . . . 5060 1 5 '3D HNHA' . . . 5060 1 6 '3D 15N-HMQC-NOESY' . . . 5060 1 7 '3D 15N-HMQC-TOCSY' . . . 5060 1 8 '2D NOESY' . . . 5060 1 9 '2D TOCSY' . . . 5060 1 10 '2D 15N-HSQC' . . . 5060 1 11 '2D 13C-HSQC' . . . 5060 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 12 12 GLY N N 15 110.3 0.25 . 1 . . . . . . . . 5060 1 2 . 1 1 12 12 GLY H H 1 8.36 0.01 . 1 . . . . . . . . 5060 1 3 . 1 1 12 12 GLY CA C 13 44.5 0.20 . 1 . . . . . . . . 5060 1 4 . 1 1 12 12 GLY HA2 H 1 3.95 0.01 . 2 . . . . . . . . 5060 1 5 . 1 1 12 12 GLY HA3 H 1 3.93 0.01 . 2 . . . . . . . . 5060 1 6 . 1 1 12 12 GLY C C 13 173.7 0.20 . 1 . . . . . . . . 5060 1 7 . 1 1 13 13 LEU N N 15 121.4 0.25 . 1 . . . . . . . . 5060 1 8 . 1 1 13 13 LEU H H 1 7.98 0.01 . 1 . . . . . . . . 5060 1 9 . 1 1 13 13 LEU CA C 13 53.9 0.20 . 1 . . . . . . . . 5060 1 10 . 1 1 13 13 LEU HA H 1 4.34 0.01 . 1 . . . . . . . . 5060 1 11 . 1 1 13 13 LEU CB C 13 41.6 0.20 . 1 . . . . . . . . 5060 1 12 . 1 1 13 13 LEU HB2 H 1 1.56 0.01 . 2 . . . . . . . . 5060 1 13 . 1 1 13 13 LEU HD11 H 1 0.83 0.01 . 2 . . . . . . . . 5060 1 14 . 1 1 13 13 LEU HD12 H 1 0.83 0.01 . 2 . . . . . . . . 5060 1 15 . 1 1 13 13 LEU HD13 H 1 0.83 0.01 . 2 . . . . . . . . 5060 1 16 . 1 1 13 13 LEU HD21 H 1 0.87 0.01 . 2 . . . . . . . . 5060 1 17 . 1 1 13 13 LEU HD22 H 1 0.87 0.01 . 2 . . . . . . . . 5060 1 18 . 1 1 13 13 LEU HD23 H 1 0.87 0.01 . 2 . . . . . . . . 5060 1 19 . 1 1 13 13 LEU C C 13 177.0 0.20 . 1 . . . . . . . . 5060 1 20 . 1 1 14 14 VAL N N 15 122.2 0.25 . 1 . . . . . . . . 5060 1 21 . 1 1 14 14 VAL H H 1 8.00 0.01 . 1 . . . . . . . . 5060 1 22 . 1 1 14 14 VAL CA C 13 58.6 0.20 . 1 . . . . . . . . 5060 1 23 . 1 1 14 14 VAL HA H 1 4.33 0.01 . 1 . . . . . . . . 5060 1 24 . 1 1 14 14 VAL CB C 13 31.8 0.20 . 1 . . . . . . . . 5060 1 25 . 1 1 14 14 VAL HB H 1 2.04 0.01 . 1 . . . . . . . . 5060 1 26 . 1 1 14 14 VAL HG11 H 1 0.95 0.01 . 2 . . . . . . . . 5060 1 27 . 1 1 14 14 VAL HG12 H 1 0.95 0.01 . 2 . . . . . . . . 5060 1 28 . 1 1 14 14 VAL HG13 H 1 0.95 0.01 . 2 . . . . . . . . 5060 1 29 . 1 1 14 14 VAL HG21 H 1 0.90 0.01 . 2 . . . . . . . . 5060 1 30 . 1 1 14 14 VAL HG22 H 1 0.90 0.01 . 2 . . . . . . . . 5060 1 31 . 1 1 14 14 VAL HG23 H 1 0.90 0.01 . 2 . . . . . . . . 5060 1 32 . 1 1 14 14 VAL C C 13 174.3 0.20 . 1 . . . . . . . . 5060 1 33 . 1 1 15 15 PRO CA C 13 62.2 0.20 . 1 . . . . . . . . 5060 1 34 . 1 1 15 15 PRO CB C 13 31.4 0.20 . 1 . . . . . . . . 5060 1 35 . 1 1 15 15 PRO C C 13 176.8 0.20 . 1 . . . . . . . . 5060 1 36 . 1 1 16 16 ARG N N 15 121.6 0.25 . 1 . . . . . . . . 5060 1 37 . 1 1 16 16 ARG H H 1 8.37 0.01 . 1 . . . . . . . . 5060 1 38 . 1 1 16 16 ARG CA C 13 55.4 0.20 . 1 . . . . . . . . 5060 1 39 . 1 1 16 16 ARG HA H 1 4.30 0.01 . 1 . . . . . . . . 5060 1 40 . 1 1 16 16 ARG CB C 13 29.9 0.20 . 1 . . . . . . . . 5060 1 41 . 1 1 16 16 ARG HB2 H 1 1.85 0.01 . 2 . . . . . . . . 5060 1 42 . 1 1 16 16 ARG HB3 H 1 1.79 0.01 . 2 . . . . . . . . 5060 1 43 . 1 1 16 16 ARG HG2 H 1 1.70 0.01 . 2 . . . . . . . . 5060 1 44 . 1 1 16 16 ARG HG3 H 1 1.65 0.01 . 2 . . . . . . . . 5060 1 45 . 1 1 16 16 ARG HD2 H 1 3.19 0.01 . 2 . . . . . . . . 5060 1 46 . 1 1 16 16 ARG C C 13 176.9 0.20 . 1 . . . . . . . . 5060 1 47 . 1 1 17 17 GLY N N 15 109.9 0.25 . 1 . . . . . . . . 5060 1 48 . 1 1 17 17 GLY H H 1 8.39 0.01 . 1 . . . . . . . . 5060 1 49 . 1 1 17 17 GLY CA C 13 44.4 0.20 . 1 . . . . . . . . 5060 1 50 . 1 1 17 17 GLY HA2 H 1 3.97 0.01 . 1 . . . . . . . . 5060 1 51 . 1 1 17 17 GLY HA3 H 1 3.97 0.01 . 1 . . . . . . . . 5060 1 52 . 1 1 17 17 GLY C C 13 174.1 0.20 . 1 . . . . . . . . 5060 1 53 . 1 1 18 18 SER N N 15 115.3 0.25 . 1 . . . . . . . . 5060 1 54 . 1 1 18 18 SER H H 1 8.16 0.01 . 1 . . . . . . . . 5060 1 55 . 1 1 18 18 SER CA C 13 57.7 0.20 . 1 . . . . . . . . 5060 1 56 . 1 1 18 18 SER HA H 1 4.39 0.01 . 1 . . . . . . . . 5060 1 57 . 1 1 18 18 SER CB C 13 63.0 0.20 . 1 . . . . . . . . 5060 1 58 . 1 1 18 18 SER HB2 H 1 3.81 0.01 . 2 . . . . . . . . 5060 1 59 . 1 1 18 18 SER HB3 H 1 3.79 0.01 . 2 . . . . . . . . 5060 1 60 . 1 1 18 18 SER C C 13 174.5 0.20 . 1 . . . . . . . . 5060 1 61 . 1 1 19 19 HIS CA C 13 55.2 0.20 . 1 . . . . . . . . 5060 1 62 . 1 1 19 19 HIS CB C 13 28.8 0.20 . 1 . . . . . . . . 5060 1 63 . 1 1 19 19 HIS C C 13 174.5 0.20 . 1 . . . . . . . . 5060 1 64 . 1 1 20 20 MET N N 15 121.3 0.25 . 1 . . . . . . . . 5060 1 65 . 1 1 20 20 MET H H 1 8.12 0.01 . 1 . . . . . . . . 5060 1 66 . 1 1 20 20 MET CA C 13 54.4 0.20 . 1 . . . . . . . . 5060 1 67 . 1 1 20 20 MET HA H 1 4.37 0.01 . 1 . . . . . . . . 5060 1 68 . 1 1 20 20 MET CB C 13 32.1 0.20 . 1 . . . . . . . . 5060 1 69 . 1 1 20 20 MET C C 13 175.5 0.20 . 1 . . . . . . . . 5060 1 70 . 1 1 21 21 ALA N N 15 125.3 0.25 . 1 . . . . . . . . 5060 1 71 . 1 1 21 21 ALA H H 1 8.14 0.01 . 1 . . . . . . . . 5060 1 72 . 1 1 21 21 ALA CA C 13 51.4 0.20 . 1 . . . . . . . . 5060 1 73 . 1 1 21 21 ALA HA H 1 4.23 0.01 . 1 . . . . . . . . 5060 1 74 . 1 1 21 21 ALA CB C 13 18.6 0.20 . 1 . . . . . . . . 5060 1 75 . 1 1 21 21 ALA HB1 H 1 1.34 0.01 . 1 . . . . . . . . 5060 1 76 . 1 1 21 21 ALA HB2 H 1 1.34 0.01 . 1 . . . . . . . . 5060 1 77 . 1 1 21 21 ALA HB3 H 1 1.34 0.01 . 1 . . . . . . . . 5060 1 78 . 1 1 21 21 ALA C C 13 177.4 0.20 . 1 . . . . . . . . 5060 1 79 . 1 1 22 22 LYS N N 15 120.5 0.25 . 1 . . . . . . . . 5060 1 80 . 1 1 22 22 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 5060 1 81 . 1 1 22 22 LYS CA C 13 56.5 0.20 . 1 . . . . . . . . 5060 1 82 . 1 1 22 22 LYS HA H 1 3.79 0.01 . 1 . . . . . . . . 5060 1 83 . 1 1 22 22 LYS CB C 13 32.3 0.20 . 1 . . . . . . . . 5060 1 84 . 1 1 22 22 LYS HB2 H 1 1.41 0.01 . 2 . . . . . . . . 5060 1 85 . 1 1 22 22 LYS HB3 H 1 1.23 0.01 . 2 . . . . . . . . 5060 1 86 . 1 1 22 22 LYS HG2 H 1 0.80 0.01 . 2 . . . . . . . . 5060 1 87 . 1 1 22 22 LYS HD2 H 1 0.96 0.01 . 2 . . . . . . . . 5060 1 88 . 1 1 22 22 LYS HE2 H 1 2.75 0.01 . 2 . . . . . . . . 5060 1 89 . 1 1 22 22 LYS C C 13 175.6 0.20 . 1 . . . . . . . . 5060 1 90 . 1 1 23 23 TYR N N 15 115.1 0.25 . 1 . . . . . . . . 5060 1 91 . 1 1 23 23 TYR H H 1 7.30 0.01 . 1 . . . . . . . . 5060 1 92 . 1 1 23 23 TYR CA C 13 54.9 0.20 . 1 . . . . . . . . 5060 1 93 . 1 1 23 23 TYR HA H 1 4.54 0.01 . 1 . . . . . . . . 5060 1 94 . 1 1 23 23 TYR CB C 13 40.2 0.20 . 1 . . . . . . . . 5060 1 95 . 1 1 23 23 TYR HB2 H 1 2.81 0.01 . 2 . . . . . . . . 5060 1 96 . 1 1 23 23 TYR HB3 H 1 2.21 0.01 . 2 . . . . . . . . 5060 1 97 . 1 1 23 23 TYR C C 13 175.0 0.20 . 1 . . . . . . . . 5060 1 98 . 1 1 24 24 GLN N N 15 122.4 0.25 . 1 . . . . . . . . 5060 1 99 . 1 1 24 24 GLN H H 1 8.59 0.01 . 1 . . . . . . . . 5060 1 100 . 1 1 24 24 GLN CA C 13 53.8 0.20 . 1 . . . . . . . . 5060 1 101 . 1 1 24 24 GLN HA H 1 4.39 0.01 . 1 . . . . . . . . 5060 1 102 . 1 1 24 24 GLN CB C 13 26.6 0.20 . 1 . . . . . . . . 5060 1 103 . 1 1 24 24 GLN HB2 H 1 2.06 0.01 . 2 . . . . . . . . 5060 1 104 . 1 1 24 24 GLN HB3 H 1 1.95 0.01 . 2 . . . . . . . . 5060 1 105 . 1 1 24 24 GLN HG2 H 1 2.26 0.01 . 1 . . . . . . . . 5060 1 106 . 1 1 24 24 GLN HG3 H 1 2.26 0.01 . 1 . . . . . . . . 5060 1 107 . 1 1 24 24 GLN C C 13 174.6 0.20 . 1 . . . . . . . . 5060 1 108 . 1 1 25 25 VAL N N 15 124.7 0.25 . 1 . . . . . . . . 5060 1 109 . 1 1 25 25 VAL H H 1 7.94 0.01 . 1 . . . . . . . . 5060 1 110 . 1 1 25 25 VAL CA C 13 63.0 0.20 . 1 . . . . . . . . 5060 1 111 . 1 1 25 25 VAL HA H 1 3.67 0.01 . 1 . . . . . . . . 5060 1 112 . 1 1 25 25 VAL CB C 13 32.3 0.20 . 1 . . . . . . . . 5060 1 113 . 1 1 25 25 VAL HB H 1 2.02 0.01 . 1 . . . . . . . . 5060 1 114 . 1 1 25 25 VAL HG11 H 1 1.09 0.01 . 2 . . . . . . . . 5060 1 115 . 1 1 25 25 VAL HG12 H 1 1.09 0.01 . 2 . . . . . . . . 5060 1 116 . 1 1 25 25 VAL HG13 H 1 1.09 0.01 . 2 . . . . . . . . 5060 1 117 . 1 1 25 25 VAL HG21 H 1 0.95 0.01 . 2 . . . . . . . . 5060 1 118 . 1 1 25 25 VAL HG22 H 1 0.95 0.01 . 2 . . . . . . . . 5060 1 119 . 1 1 25 25 VAL HG23 H 1 0.95 0.01 . 2 . . . . . . . . 5060 1 120 . 1 1 25 25 VAL C C 13 176.6 0.20 . 1 . . . . . . . . 5060 1 121 . 1 1 26 26 THR N N 15 124.2 0.25 . 1 . . . . . . . . 5060 1 122 . 1 1 26 26 THR H H 1 9.31 0.01 . 1 . . . . . . . . 5060 1 123 . 1 1 26 26 THR CA C 13 64.0 0.20 . 1 . . . . . . . . 5060 1 124 . 1 1 26 26 THR HA H 1 4.32 0.01 . 1 . . . . . . . . 5060 1 125 . 1 1 26 26 THR CB C 13 68.4 0.20 . 1 . . . . . . . . 5060 1 126 . 1 1 26 26 THR HB H 1 4.02 0.01 . 1 . . . . . . . . 5060 1 127 . 1 1 26 26 THR HG21 H 1 1.28 0.01 . 1 . . . . . . . . 5060 1 128 . 1 1 26 26 THR HG22 H 1 1.28 0.01 . 1 . . . . . . . . 5060 1 129 . 1 1 26 26 THR HG23 H 1 1.28 0.01 . 1 . . . . . . . . 5060 1 130 . 1 1 26 26 THR C C 13 174.2 0.20 . 1 . . . . . . . . 5060 1 131 . 1 1 27 27 LYS N N 15 121.1 0.25 . 1 . . . . . . . . 5060 1 132 . 1 1 27 27 LYS H H 1 7.72 0.01 . 1 . . . . . . . . 5060 1 133 . 1 1 27 27 LYS CA C 13 54.3 0.20 . 1 . . . . . . . . 5060 1 134 . 1 1 27 27 LYS HA H 1 4.66 0.01 . 1 . . . . . . . . 5060 1 135 . 1 1 27 27 LYS CB C 13 35.9 0.20 . 1 . . . . . . . . 5060 1 136 . 1 1 27 27 LYS HB2 H 1 1.74 0.01 . 2 . . . . . . . . 5060 1 137 . 1 1 27 27 LYS HB3 H 1 1.62 0.01 . 2 . . . . . . . . 5060 1 138 . 1 1 27 27 LYS HG2 H 1 1.23 0.01 . 2 . . . . . . . . 5060 1 139 . 1 1 27 27 LYS HD2 H 1 1.46 0.01 . 2 . . . . . . . . 5060 1 140 . 1 1 27 27 LYS C C 13 173.0 0.20 . 1 . . . . . . . . 5060 1 141 . 1 1 28 28 THR N N 15 119.9 0.25 . 1 . . . . . . . . 5060 1 142 . 1 1 28 28 THR H H 1 8.55 0.01 . 1 . . . . . . . . 5060 1 143 . 1 1 28 28 THR CA C 13 60.5 0.20 . 1 . . . . . . . . 5060 1 144 . 1 1 28 28 THR HA H 1 5.21 0.01 . 1 . . . . . . . . 5060 1 145 . 1 1 28 28 THR CB C 13 69.9 0.20 . 1 . . . . . . . . 5060 1 146 . 1 1 28 28 THR HB H 1 3.93 0.01 . 1 . . . . . . . . 5060 1 147 . 1 1 28 28 THR HG21 H 1 1.14 0.01 . 1 . . . . . . . . 5060 1 148 . 1 1 28 28 THR HG22 H 1 1.14 0.01 . 1 . . . . . . . . 5060 1 149 . 1 1 28 28 THR HG23 H 1 1.14 0.01 . 1 . . . . . . . . 5060 1 150 . 1 1 28 28 THR C C 13 173.1 0.20 . 1 . . . . . . . . 5060 1 151 . 1 1 29 29 LEU N N 15 128.8 0.25 . 1 . . . . . . . . 5060 1 152 . 1 1 29 29 LEU H H 1 9.40 0.01 . 1 . . . . . . . . 5060 1 153 . 1 1 29 29 LEU CA C 13 52.7 0.20 . 1 . . . . . . . . 5060 1 154 . 1 1 29 29 LEU HA H 1 4.65 0.01 . 1 . . . . . . . . 5060 1 155 . 1 1 29 29 LEU CB C 13 44.4 0.20 . 1 . . . . . . . . 5060 1 156 . 1 1 29 29 LEU HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5060 1 157 . 1 1 29 29 LEU HB3 H 1 1.88 0.01 . 2 . . . . . . . . 5060 1 158 . 1 1 29 29 LEU HG H 1 1.47 0.01 . 2 . . . . . . . . 5060 1 159 . 1 1 29 29 LEU HD11 H 1 1.20 0.01 . 2 . . . . . . . . 5060 1 160 . 1 1 29 29 LEU HD12 H 1 1.20 0.01 . 2 . . . . . . . . 5060 1 161 . 1 1 29 29 LEU HD13 H 1 1.20 0.01 . 2 . . . . . . . . 5060 1 162 . 1 1 29 29 LEU HD21 H 1 0.86 0.01 . 2 . . . . . . . . 5060 1 163 . 1 1 29 29 LEU HD22 H 1 0.86 0.01 . 2 . . . . . . . . 5060 1 164 . 1 1 29 29 LEU HD23 H 1 0.86 0.01 . 2 . . . . . . . . 5060 1 165 . 1 1 29 29 LEU C C 13 173.1 0.20 . 1 . . . . . . . . 5060 1 166 . 1 1 30 30 ASP N N 15 127.4 0.25 . 1 . . . . . . . . 5060 1 167 . 1 1 30 30 ASP H H 1 9.10 0.01 . 1 . . . . . . . . 5060 1 168 . 1 1 30 30 ASP CA C 13 52.1 0.20 . 1 . . . . . . . . 5060 1 169 . 1 1 30 30 ASP HA H 1 5.26 0.01 . 1 . . . . . . . . 5060 1 170 . 1 1 30 30 ASP CB C 13 39.5 0.20 . 1 . . . . . . . . 5060 1 171 . 1 1 30 30 ASP HB2 H 1 3.04 0.01 . 2 . . . . . . . . 5060 1 172 . 1 1 30 30 ASP HB3 H 1 2.48 0.01 . 2 . . . . . . . . 5060 1 173 . 1 1 30 30 ASP C C 13 176.5 0.20 . 1 . . . . . . . . 5060 1 174 . 1 1 31 31 VAL N N 15 118.0 0.25 . 1 . . . . . . . . 5060 1 175 . 1 1 31 31 VAL H H 1 8.52 0.01 . 1 . . . . . . . . 5060 1 176 . 1 1 31 31 VAL CA C 13 58.1 0.20 . 1 . . . . . . . . 5060 1 177 . 1 1 31 31 VAL HA H 1 4.68 0.01 . 1 . . . . . . . . 5060 1 178 . 1 1 31 31 VAL CB C 13 29.8 0.20 . 1 . . . . . . . . 5060 1 179 . 1 1 31 31 VAL HG11 H 1 0.83 0.01 . 2 . . . . . . . . 5060 1 180 . 1 1 31 31 VAL HG12 H 1 0.83 0.01 . 2 . . . . . . . . 5060 1 181 . 1 1 31 31 VAL HG13 H 1 0.83 0.01 . 2 . . . . . . . . 5060 1 182 . 1 1 31 31 VAL C C 13 176.6 0.20 . 1 . . . . . . . . 5060 1 183 . 1 1 32 32 ARG N N 15 123.4 0.25 . 1 . . . . . . . . 5060 1 184 . 1 1 32 32 ARG H H 1 7.83 0.01 . 1 . . . . . . . . 5060 1 185 . 1 1 32 32 ARG CA C 13 57.7 0.20 . 1 . . . . . . . . 5060 1 186 . 1 1 32 32 ARG HA H 1 4.07 0.01 . 1 . . . . . . . . 5060 1 187 . 1 1 32 32 ARG CB C 13 29.4 0.20 . 1 . . . . . . . . 5060 1 188 . 1 1 32 32 ARG C C 13 177.7 0.20 . 1 . . . . . . . . 5060 1 189 . 1 1 33 33 GLY N N 15 114.4 0.25 . 1 . . . . . . . . 5060 1 190 . 1 1 33 33 GLY H H 1 10.73 0.01 . 1 . . . . . . . . 5060 1 191 . 1 1 33 33 GLY CA C 13 44.6 0.20 . 1 . . . . . . . . 5060 1 192 . 1 1 33 33 GLY HA2 H 1 4.10 0.01 . 2 . . . . . . . . 5060 1 193 . 1 1 33 33 GLY HA3 H 1 3.71 0.01 . 2 . . . . . . . . 5060 1 194 . 1 1 33 33 GLY C C 13 174.0 0.20 . 1 . . . . . . . . 5060 1 195 . 1 1 34 34 GLU N N 15 116.5 0.25 . 1 . . . . . . . . 5060 1 196 . 1 1 34 34 GLU H H 1 7.25 0.01 . 1 . . . . . . . . 5060 1 197 . 1 1 34 34 GLU CA C 13 52.8 0.20 . 1 . . . . . . . . 5060 1 198 . 1 1 34 34 GLU HA H 1 4.67 0.01 . 1 . . . . . . . . 5060 1 199 . 1 1 34 34 GLU CB C 13 29.6 0.20 . 1 . . . . . . . . 5060 1 200 . 1 1 34 34 GLU HB2 H 1 1.80 0.01 . 2 . . . . . . . . 5060 1 201 . 1 1 34 34 GLU HG2 H 1 2.03 0.01 . 2 . . . . . . . . 5060 1 202 . 1 1 34 34 GLU C C 13 176.2 0.20 . 1 . . . . . . . . 5060 1 203 . 1 1 35 35 VAL N N 15 114.3 0.25 . 1 . . . . . . . . 5060 1 204 . 1 1 35 35 VAL H H 1 8.76 0.01 . 1 . . . . . . . . 5060 1 205 . 1 1 35 35 VAL CA C 13 57.7 0.20 . 1 . . . . . . . . 5060 1 206 . 1 1 35 35 VAL HA H 1 3.91 0.01 . 1 . . . . . . . . 5060 1 207 . 1 1 35 35 VAL CB C 13 33.5 0.20 . 1 . . . . . . . . 5060 1 208 . 1 1 35 35 VAL HB H 1 1.37 0.01 . 1 . . . . . . . . 5060 1 209 . 1 1 35 35 VAL HG11 H 1 0.71 0.01 . 2 . . . . . . . . 5060 1 210 . 1 1 35 35 VAL HG12 H 1 0.71 0.01 . 2 . . . . . . . . 5060 1 211 . 1 1 35 35 VAL HG13 H 1 0.71 0.01 . 2 . . . . . . . . 5060 1 212 . 1 1 35 35 VAL HG21 H 1 0.42 0.01 . 2 . . . . . . . . 5060 1 213 . 1 1 35 35 VAL HG22 H 1 0.42 0.01 . 2 . . . . . . . . 5060 1 214 . 1 1 35 35 VAL HG23 H 1 0.42 0.01 . 2 . . . . . . . . 5060 1 215 . 1 1 35 35 VAL C C 13 175.3 0.20 . 1 . . . . . . . . 5060 1 216 . 1 1 36 36 CYS N N 15 118.0 0.25 . 1 . . . . . . . . 5060 1 217 . 1 1 36 36 CYS H H 1 6.57 0.01 . 1 . . . . . . . . 5060 1 218 . 1 1 36 36 CYS CA C 13 51.2 0.20 . 1 . . . . . . . . 5060 1 219 . 1 1 36 36 CYS HA H 1 4.59 0.01 . 1 . . . . . . . . 5060 1 220 . 1 1 36 36 CYS CB C 13 33.5 0.20 . 1 . . . . . . . . 5060 1 221 . 1 1 36 36 CYS C C 13 173.8 0.20 . 1 . . . . . . . . 5060 1 222 . 1 1 37 37 PRO CA C 13 63.3 0.20 . 1 . . . . . . . . 5060 1 223 . 1 1 37 37 PRO CB C 13 33.2 0.20 . 1 . . . . . . . . 5060 1 224 . 1 1 37 37 PRO C C 13 175.6 0.20 . 1 . . . . . . . . 5060 1 225 . 1 1 38 38 VAL N N 15 123.6 0.25 . 1 . . . . . . . . 5060 1 226 . 1 1 38 38 VAL H H 1 8.41 0.01 . 1 . . . . . . . . 5060 1 227 . 1 1 38 38 VAL CA C 13 67.9 0.20 . 1 . . . . . . . . 5060 1 228 . 1 1 38 38 VAL HA H 1 3.75 0.01 . 1 . . . . . . . . 5060 1 229 . 1 1 38 38 VAL CB C 13 29.3 0.20 . 1 . . . . . . . . 5060 1 230 . 1 1 38 38 VAL HB H 1 2.34 0.01 . 1 . . . . . . . . 5060 1 231 . 1 1 38 38 VAL HG11 H 1 1.18 0.01 . 2 . . . . . . . . 5060 1 232 . 1 1 38 38 VAL HG12 H 1 1.18 0.01 . 2 . . . . . . . . 5060 1 233 . 1 1 38 38 VAL HG13 H 1 1.18 0.01 . 2 . . . . . . . . 5060 1 234 . 1 1 38 38 VAL HG21 H 1 0.91 0.01 . 2 . . . . . . . . 5060 1 235 . 1 1 38 38 VAL HG22 H 1 0.91 0.01 . 2 . . . . . . . . 5060 1 236 . 1 1 38 38 VAL HG23 H 1 0.91 0.01 . 2 . . . . . . . . 5060 1 237 . 1 1 38 38 VAL C C 13 174.5 0.20 . 1 . . . . . . . . 5060 1 238 . 1 1 39 39 PRO CA C 13 66.2 0.20 . 1 . . . . . . . . 5060 1 239 . 1 1 39 39 PRO CB C 13 31.4 0.20 . 1 . . . . . . . . 5060 1 240 . 1 1 39 39 PRO C C 13 178.1 0.20 . 1 . . . . . . . . 5060 1 241 . 1 1 40 40 ASP N N 15 119.4 0.25 . 1 . . . . . . . . 5060 1 242 . 1 1 40 40 ASP H H 1 7.67 0.01 . 1 . . . . . . . . 5060 1 243 . 1 1 40 40 ASP CA C 13 57.2 0.20 . 1 . . . . . . . . 5060 1 244 . 1 1 40 40 ASP HA H 1 4.28 0.01 . 1 . . . . . . . . 5060 1 245 . 1 1 40 40 ASP CB C 13 41.6 0.20 . 1 . . . . . . . . 5060 1 246 . 1 1 40 40 ASP HB2 H 1 2.69 0.01 . 2 . . . . . . . . 5060 1 247 . 1 1 40 40 ASP C C 13 177.8 0.20 . 1 . . . . . . . . 5060 1 248 . 1 1 41 41 VAL N N 15 119.6 0.25 . 1 . . . . . . . . 5060 1 249 . 1 1 41 41 VAL H H 1 8.29 0.01 . 1 . . . . . . . . 5060 1 250 . 1 1 41 41 VAL CA C 13 66.0 0.20 . 1 . . . . . . . . 5060 1 251 . 1 1 41 41 VAL HA H 1 3.52 0.01 . 1 . . . . . . . . 5060 1 252 . 1 1 41 41 VAL CB C 13 31.5 0.20 . 1 . . . . . . . . 5060 1 253 . 1 1 41 41 VAL HB H 1 2.15 0.01 . 1 . . . . . . . . 5060 1 254 . 1 1 41 41 VAL HG11 H 1 1.09 0.01 . 2 . . . . . . . . 5060 1 255 . 1 1 41 41 VAL HG12 H 1 1.09 0.01 . 2 . . . . . . . . 5060 1 256 . 1 1 41 41 VAL HG13 H 1 1.09 0.01 . 2 . . . . . . . . 5060 1 257 . 1 1 41 41 VAL HG21 H 1 0.91 0.01 . 2 . . . . . . . . 5060 1 258 . 1 1 41 41 VAL HG22 H 1 0.91 0.01 . 2 . . . . . . . . 5060 1 259 . 1 1 41 41 VAL HG23 H 1 0.91 0.01 . 2 . . . . . . . . 5060 1 260 . 1 1 41 41 VAL C C 13 179.9 0.20 . 1 . . . . . . . . 5060 1 261 . 1 1 42 42 GLU N N 15 117.2 0.25 . 1 . . . . . . . . 5060 1 262 . 1 1 42 42 GLU H H 1 9.01 0.01 . 1 . . . . . . . . 5060 1 263 . 1 1 42 42 GLU CA C 13 57.5 0.20 . 1 . . . . . . . . 5060 1 264 . 1 1 42 42 GLU HA H 1 4.13 0.01 . 1 . . . . . . . . 5060 1 265 . 1 1 42 42 GLU CB C 13 28.3 0.20 . 1 . . . . . . . . 5060 1 266 . 1 1 42 42 GLU HB2 H 1 1.82 0.01 . 2 . . . . . . . . 5060 1 267 . 1 1 42 42 GLU HG2 H 1 2.15 0.01 . 2 . . . . . . . . 5060 1 268 . 1 1 42 42 GLU C C 13 179.7 0.20 . 1 . . . . . . . . 5060 1 269 . 1 1 43 43 THR N N 15 120.5 0.25 . 1 . . . . . . . . 5060 1 270 . 1 1 43 43 THR H H 1 8.02 0.01 . 1 . . . . . . . . 5060 1 271 . 1 1 43 43 THR CA C 13 68.3 0.20 . 1 . . . . . . . . 5060 1 272 . 1 1 43 43 THR HA H 1 3.54 0.01 . 1 . . . . . . . . 5060 1 273 . 1 1 43 43 THR CB C 13 66.4 0.20 . 1 . . . . . . . . 5060 1 274 . 1 1 43 43 THR HB H 1 4.25 0.01 . 1 . . . . . . . . 5060 1 275 . 1 1 43 43 THR HG21 H 1 0.86 0.01 . 1 . . . . . . . . 5060 1 276 . 1 1 43 43 THR HG22 H 1 0.86 0.01 . 1 . . . . . . . . 5060 1 277 . 1 1 43 43 THR HG23 H 1 0.86 0.01 . 1 . . . . . . . . 5060 1 278 . 1 1 43 43 THR C C 13 175.5 0.20 . 1 . . . . . . . . 5060 1 279 . 1 1 44 44 LYS N N 15 120.1 0.25 . 1 . . . . . . . . 5060 1 280 . 1 1 44 44 LYS H H 1 7.85 0.01 . 1 . . . . . . . . 5060 1 281 . 1 1 44 44 LYS HA H 1 3.64 0.01 . 1 . . . . . . . . 5060 1 282 . 1 1 44 44 LYS CB C 13 31.3 0.20 . 1 . . . . . . . . 5060 1 283 . 1 1 44 44 LYS HB2 H 1 1.90 0.01 . 2 . . . . . . . . 5060 1 284 . 1 1 44 44 LYS HG2 H 1 0.87 0.01 . 2 . . . . . . . . 5060 1 285 . 1 1 44 44 LYS HD2 H 1 1.26 0.01 . 2 . . . . . . . . 5060 1 286 . 1 1 44 44 LYS C C 13 178.8 0.20 . 1 . . . . . . . . 5060 1 287 . 1 1 45 45 ARG N N 15 117.8 0.25 . 1 . . . . . . . . 5060 1 288 . 1 1 45 45 ARG H H 1 7.93 0.01 . 1 . . . . . . . . 5060 1 289 . 1 1 45 45 ARG CA C 13 58.4 0.20 . 1 . . . . . . . . 5060 1 290 . 1 1 45 45 ARG HA H 1 3.95 0.01 . 1 . . . . . . . . 5060 1 291 . 1 1 45 45 ARG CB C 13 29.5 0.20 . 1 . . . . . . . . 5060 1 292 . 1 1 45 45 ARG HB2 H 1 1.82 0.01 . 2 . . . . . . . . 5060 1 293 . 1 1 45 45 ARG HG2 H 1 1.54 0.01 . 2 . . . . . . . . 5060 1 294 . 1 1 45 45 ARG HD2 H 1 3.17 0.01 . 2 . . . . . . . . 5060 1 295 . 1 1 45 45 ARG C C 13 178.7 0.20 . 1 . . . . . . . . 5060 1 296 . 1 1 46 46 ALA N N 15 120.9 0.25 . 1 . . . . . . . . 5060 1 297 . 1 1 46 46 ALA H H 1 8.02 0.01 . 1 . . . . . . . . 5060 1 298 . 1 1 46 46 ALA CA C 13 53.7 0.20 . 1 . . . . . . . . 5060 1 299 . 1 1 46 46 ALA HA H 1 4.07 0.01 . 1 . . . . . . . . 5060 1 300 . 1 1 46 46 ALA CB C 13 18.1 0.20 . 1 . . . . . . . . 5060 1 301 . 1 1 46 46 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 5060 1 302 . 1 1 46 46 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 5060 1 303 . 1 1 46 46 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 5060 1 304 . 1 1 46 46 ALA C C 13 180.2 0.20 . 1 . . . . . . . . 5060 1 305 . 1 1 47 47 LEU N N 15 115.9 0.25 . 1 . . . . . . . . 5060 1 306 . 1 1 47 47 LEU H H 1 7.91 0.01 . 1 . . . . . . . . 5060 1 307 . 1 1 47 47 LEU CA C 13 56.4 0.20 . 1 . . . . . . . . 5060 1 308 . 1 1 47 47 LEU HA H 1 3.85 0.01 . 1 . . . . . . . . 5060 1 309 . 1 1 47 47 LEU CB C 13 41.6 0.20 . 1 . . . . . . . . 5060 1 310 . 1 1 47 47 LEU HB2 H 1 1.76 0.01 . 2 . . . . . . . . 5060 1 311 . 1 1 47 47 LEU HG H 1 1.15 0.01 . 2 . . . . . . . . 5060 1 312 . 1 1 47 47 LEU HD11 H 1 0.67 0.01 . 2 . . . . . . . . 5060 1 313 . 1 1 47 47 LEU HD12 H 1 0.67 0.01 . 2 . . . . . . . . 5060 1 314 . 1 1 47 47 LEU HD13 H 1 0.67 0.01 . 2 . . . . . . . . 5060 1 315 . 1 1 47 47 LEU HD21 H 1 0.52 0.01 . 2 . . . . . . . . 5060 1 316 . 1 1 47 47 LEU HD22 H 1 0.52 0.01 . 2 . . . . . . . . 5060 1 317 . 1 1 47 47 LEU HD23 H 1 0.52 0.01 . 2 . . . . . . . . 5060 1 318 . 1 1 47 47 LEU C C 13 179.3 0.20 . 1 . . . . . . . . 5060 1 319 . 1 1 48 48 GLN N N 15 115.9 0.25 . 1 . . . . . . . . 5060 1 320 . 1 1 48 48 GLN H H 1 7.43 0.01 . 1 . . . . . . . . 5060 1 321 . 1 1 48 48 GLN CA C 13 57.6 0.20 . 1 . . . . . . . . 5060 1 322 . 1 1 48 48 GLN HA H 1 4.07 0.01 . 1 . . . . . . . . 5060 1 323 . 1 1 48 48 GLN CB C 13 27.9 0.20 . 1 . . . . . . . . 5060 1 324 . 1 1 48 48 GLN HB2 H 1 2.21 0.01 . 2 . . . . . . . . 5060 1 325 . 1 1 48 48 GLN HB3 H 1 2.11 0.01 . 2 . . . . . . . . 5060 1 326 . 1 1 48 48 GLN HG2 H 1 2.53 0.01 . 2 . . . . . . . . 5060 1 327 . 1 1 48 48 GLN C C 13 176.3 0.20 . 1 . . . . . . . . 5060 1 328 . 1 1 49 49 ASN N N 15 114.2 0.25 . 1 . . . . . . . . 5060 1 329 . 1 1 49 49 ASN H H 1 7.52 0.01 . 1 . . . . . . . . 5060 1 330 . 1 1 49 49 ASN CA C 13 51.7 0.20 . 1 . . . . . . . . 5060 1 331 . 1 1 49 49 ASN HA H 1 4.97 0.01 . 1 . . . . . . . . 5060 1 332 . 1 1 49 49 ASN CB C 13 38.7 0.20 . 1 . . . . . . . . 5060 1 333 . 1 1 49 49 ASN HB2 H 1 2.99 0.01 . 2 . . . . . . . . 5060 1 334 . 1 1 49 49 ASN HB3 H 1 2.76 0.01 . 2 . . . . . . . . 5060 1 335 . 1 1 49 49 ASN C C 13 174.9 0.20 . 1 . . . . . . . . 5060 1 336 . 1 1 50 50 MET N N 15 119.5 0.25 . 1 . . . . . . . . 5060 1 337 . 1 1 50 50 MET H H 1 7.24 0.01 . 1 . . . . . . . . 5060 1 338 . 1 1 50 50 MET CA C 13 55.1 0.20 . 1 . . . . . . . . 5060 1 339 . 1 1 50 50 MET HA H 1 4.47 0.01 . 1 . . . . . . . . 5060 1 340 . 1 1 50 50 MET CB C 13 35.7 0.20 . 1 . . . . . . . . 5060 1 341 . 1 1 50 50 MET HB2 H 1 2.47 0.01 . 2 . . . . . . . . 5060 1 342 . 1 1 50 50 MET HB3 H 1 2.43 0.01 . 2 . . . . . . . . 5060 1 343 . 1 1 50 50 MET HG2 H 1 2.90 0.01 . 2 . . . . . . . . 5060 1 344 . 1 1 50 50 MET HE1 H 1 1.82 0.01 . 1 . . . . . . . . 5060 1 345 . 1 1 50 50 MET HE2 H 1 1.82 0.01 . 1 . . . . . . . . 5060 1 346 . 1 1 50 50 MET HE3 H 1 1.82 0.01 . 1 . . . . . . . . 5060 1 347 . 1 1 50 50 MET C C 13 174.6 0.20 . 1 . . . . . . . . 5060 1 348 . 1 1 51 51 LYS N N 15 121.4 0.25 . 1 . . . . . . . . 5060 1 349 . 1 1 51 51 LYS H H 1 8.51 0.01 . 1 . . . . . . . . 5060 1 350 . 1 1 51 51 LYS CA C 13 52.1 0.20 . 1 . . . . . . . . 5060 1 351 . 1 1 51 51 LYS HA H 1 4.70 0.01 . 1 . . . . . . . . 5060 1 352 . 1 1 51 51 LYS CB C 13 31.9 0.20 . 1 . . . . . . . . 5060 1 353 . 1 1 51 51 LYS HB2 H 1 1.81 0.01 . 2 . . . . . . . . 5060 1 354 . 1 1 51 51 LYS HB3 H 1 1.65 0.01 . 2 . . . . . . . . 5060 1 355 . 1 1 51 51 LYS HG2 H 1 1.39 0.01 . 2 . . . . . . . . 5060 1 356 . 1 1 51 51 LYS HD2 H 1 1.49 0.01 . 2 . . . . . . . . 5060 1 357 . 1 1 51 51 LYS HE2 H 1 3.00 0.01 . 2 . . . . . . . . 5060 1 358 . 1 1 51 51 LYS C C 13 173.3 0.20 . 1 . . . . . . . . 5060 1 359 . 1 1 52 52 PRO CA C 13 63.2 0.20 . 1 . . . . . . . . 5060 1 360 . 1 1 52 52 PRO CB C 13 31.0 0.20 . 1 . . . . . . . . 5060 1 361 . 1 1 52 52 PRO C C 13 177.6 0.20 . 1 . . . . . . . . 5060 1 362 . 1 1 53 53 GLY N N 15 113.8 0.25 . 1 . . . . . . . . 5060 1 363 . 1 1 53 53 GLY H H 1 9.31 0.01 . 1 . . . . . . . . 5060 1 364 . 1 1 53 53 GLY CA C 13 44.0 0.20 . 1 . . . . . . . . 5060 1 365 . 1 1 53 53 GLY HA2 H 1 4.43 0.01 . 2 . . . . . . . . 5060 1 366 . 1 1 53 53 GLY HA3 H 1 3.44 0.01 . 2 . . . . . . . . 5060 1 367 . 1 1 53 53 GLY C C 13 174.8 0.20 . 1 . . . . . . . . 5060 1 368 . 1 1 54 54 GLU N N 15 120.5 0.25 . 1 . . . . . . . . 5060 1 369 . 1 1 54 54 GLU H H 1 7.97 0.01 . 1 . . . . . . . . 5060 1 370 . 1 1 54 54 GLU CA C 13 56.5 0.20 . 1 . . . . . . . . 5060 1 371 . 1 1 54 54 GLU HA H 1 4.12 0.01 . 1 . . . . . . . . 5060 1 372 . 1 1 54 54 GLU CB C 13 30.5 0.20 . 1 . . . . . . . . 5060 1 373 . 1 1 54 54 GLU HB2 H 1 1.91 0.01 . 2 . . . . . . . . 5060 1 374 . 1 1 54 54 GLU HB3 H 1 1.53 0.01 . 2 . . . . . . . . 5060 1 375 . 1 1 54 54 GLU HG2 H 1 2.37 0.01 . 2 . . . . . . . . 5060 1 376 . 1 1 54 54 GLU HG3 H 1 2.21 0.01 . 2 . . . . . . . . 5060 1 377 . 1 1 54 54 GLU C C 13 174.5 0.20 . 1 . . . . . . . . 5060 1 378 . 1 1 55 55 ILE N N 15 116.9 0.25 . 1 . . . . . . . . 5060 1 379 . 1 1 55 55 ILE H H 1 8.01 0.01 . 1 . . . . . . . . 5060 1 380 . 1 1 55 55 ILE CA C 13 58.4 0.20 . 1 . . . . . . . . 5060 1 381 . 1 1 55 55 ILE HA H 1 5.31 0.01 . 1 . . . . . . . . 5060 1 382 . 1 1 55 55 ILE CB C 13 40.0 0.20 . 1 . . . . . . . . 5060 1 383 . 1 1 55 55 ILE HB H 1 1.93 0.01 . 2 . . . . . . . . 5060 1 384 . 1 1 55 55 ILE HG21 H 1 0.82 0.01 . 1 . . . . . . . . 5060 1 385 . 1 1 55 55 ILE HG22 H 1 0.82 0.01 . 1 . . . . . . . . 5060 1 386 . 1 1 55 55 ILE HG23 H 1 0.82 0.01 . 1 . . . . . . . . 5060 1 387 . 1 1 55 55 ILE HD11 H 1 0.71 0.01 . 1 . . . . . . . . 5060 1 388 . 1 1 55 55 ILE HD12 H 1 0.71 0.01 . 1 . . . . . . . . 5060 1 389 . 1 1 55 55 ILE HD13 H 1 0.71 0.01 . 1 . . . . . . . . 5060 1 390 . 1 1 55 55 ILE C C 13 175.2 0.20 . 1 . . . . . . . . 5060 1 391 . 1 1 56 56 LEU N N 15 131.1 0.25 . 1 . . . . . . . . 5060 1 392 . 1 1 56 56 LEU H H 1 9.33 0.01 . 1 . . . . . . . . 5060 1 393 . 1 1 56 56 LEU CA C 13 51.4 0.20 . 1 . . . . . . . . 5060 1 394 . 1 1 56 56 LEU HA H 1 5.04 0.01 . 1 . . . . . . . . 5060 1 395 . 1 1 56 56 LEU CB C 13 44.5 0.20 . 1 . . . . . . . . 5060 1 396 . 1 1 56 56 LEU HB2 H 1 1.67 0.01 . 2 . . . . . . . . 5060 1 397 . 1 1 56 56 LEU HG H 1 1.32 0.01 . 2 . . . . . . . . 5060 1 398 . 1 1 56 56 LEU HD11 H 1 1.11 0.01 . 2 . . . . . . . . 5060 1 399 . 1 1 56 56 LEU HD12 H 1 1.11 0.01 . 2 . . . . . . . . 5060 1 400 . 1 1 56 56 LEU HD13 H 1 1.11 0.01 . 2 . . . . . . . . 5060 1 401 . 1 1 56 56 LEU HD21 H 1 0.73 0.01 . 2 . . . . . . . . 5060 1 402 . 1 1 56 56 LEU HD22 H 1 0.73 0.01 . 2 . . . . . . . . 5060 1 403 . 1 1 56 56 LEU HD23 H 1 0.73 0.01 . 2 . . . . . . . . 5060 1 404 . 1 1 56 56 LEU C C 13 173.8 0.20 . 1 . . . . . . . . 5060 1 405 . 1 1 57 57 GLU N N 15 128.2 0.25 . 1 . . . . . . . . 5060 1 406 . 1 1 57 57 GLU H H 1 8.67 0.01 . 1 . . . . . . . . 5060 1 407 . 1 1 57 57 GLU CA C 13 53.0 0.20 . 1 . . . . . . . . 5060 1 408 . 1 1 57 57 GLU HA H 1 4.83 0.01 . 1 . . . . . . . . 5060 1 409 . 1 1 57 57 GLU CB C 13 32.8 0.20 . 1 . . . . . . . . 5060 1 410 . 1 1 57 57 GLU HB2 H 1 1.64 0.01 . 2 . . . . . . . . 5060 1 411 . 1 1 57 57 GLU HB3 H 1 1.49 0.01 . 2 . . . . . . . . 5060 1 412 . 1 1 57 57 GLU HG2 H 1 2.18 0.01 . 2 . . . . . . . . 5060 1 413 . 1 1 57 57 GLU HG3 H 1 1.85 0.01 . 2 . . . . . . . . 5060 1 414 . 1 1 57 57 GLU C C 13 173.9 0.20 . 1 . . . . . . . . 5060 1 415 . 1 1 58 58 VAL N N 15 127.6 0.25 . 1 . . . . . . . . 5060 1 416 . 1 1 58 58 VAL H H 1 9.24 0.01 . 1 . . . . . . . . 5060 1 417 . 1 1 58 58 VAL CA C 13 60.4 0.20 . 1 . . . . . . . . 5060 1 418 . 1 1 58 58 VAL HA H 1 5.02 0.01 . 1 . . . . . . . . 5060 1 419 . 1 1 58 58 VAL CB C 13 33.1 0.20 . 1 . . . . . . . . 5060 1 420 . 1 1 58 58 VAL HB H 1 1.93 0.01 . 1 . . . . . . . . 5060 1 421 . 1 1 58 58 VAL HG11 H 1 0.92 0.01 . 2 . . . . . . . . 5060 1 422 . 1 1 58 58 VAL HG12 H 1 0.92 0.01 . 2 . . . . . . . . 5060 1 423 . 1 1 58 58 VAL HG13 H 1 0.92 0.01 . 2 . . . . . . . . 5060 1 424 . 1 1 58 58 VAL HG21 H 1 0.91 0.01 . 2 . . . . . . . . 5060 1 425 . 1 1 58 58 VAL HG22 H 1 0.91 0.01 . 2 . . . . . . . . 5060 1 426 . 1 1 58 58 VAL HG23 H 1 0.91 0.01 . 2 . . . . . . . . 5060 1 427 . 1 1 58 58 VAL C C 13 174.2 0.20 . 1 . . . . . . . . 5060 1 428 . 1 1 59 59 TRP N N 15 132.0 0.25 . 1 . . . . . . . . 5060 1 429 . 1 1 59 59 TRP H H 1 9.21 0.01 . 1 . . . . . . . . 5060 1 430 . 1 1 59 59 TRP CA C 13 53.8 0.20 . 1 . . . . . . . . 5060 1 431 . 1 1 59 59 TRP HA H 1 5.67 0.01 . 1 . . . . . . . . 5060 1 432 . 1 1 59 59 TRP CB C 13 30.9 0.20 . 1 . . . . . . . . 5060 1 433 . 1 1 59 59 TRP NE1 N 15 129.2 0.25 . 1 . . . . . . . . 5060 1 434 . 1 1 59 59 TRP HD1 H 1 7.09 0.01 . 1 . . . . . . . . 5060 1 435 . 1 1 59 59 TRP HE1 H 1 10.81 0.01 . 1 . . . . . . . . 5060 1 436 . 1 1 59 59 TRP HZ2 H 1 7.43 0.01 . 1 . . . . . . . . 5060 1 437 . 1 1 59 59 TRP C C 13 175.0 0.20 . 1 . . . . . . . . 5060 1 438 . 1 1 60 60 ILE N N 15 115.3 0.25 . 1 . . . . . . . . 5060 1 439 . 1 1 60 60 ILE H H 1 9.12 0.01 . 1 . . . . . . . . 5060 1 440 . 1 1 60 60 ILE CA C 13 58.6 0.20 . 1 . . . . . . . . 5060 1 441 . 1 1 60 60 ILE HA H 1 4.71 0.01 . 1 . . . . . . . . 5060 1 442 . 1 1 60 60 ILE CB C 13 44.2 0.20 . 1 . . . . . . . . 5060 1 443 . 1 1 60 60 ILE HB H 1 2.08 0.01 . 2 . . . . . . . . 5060 1 444 . 1 1 60 60 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . 5060 1 445 . 1 1 60 60 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . 5060 1 446 . 1 1 60 60 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . 5060 1 447 . 1 1 60 60 ILE C C 13 175.2 0.20 . 1 . . . . . . . . 5060 1 448 . 1 1 61 61 ASP N N 15 118.7 0.25 . 1 . . . . . . . . 5060 1 449 . 1 1 61 61 ASP H H 1 8.89 0.01 . 1 . . . . . . . . 5060 1 450 . 1 1 61 61 ASP CA C 13 52.6 0.20 . 1 . . . . . . . . 5060 1 451 . 1 1 61 61 ASP HA H 1 5.43 0.01 . 1 . . . . . . . . 5060 1 452 . 1 1 61 61 ASP CB C 13 40.2 0.20 . 1 . . . . . . . . 5060 1 453 . 1 1 61 61 ASP HB2 H 1 2.44 0.01 . 2 . . . . . . . . 5060 1 454 . 1 1 61 61 ASP HB3 H 1 2.39 0.01 . 2 . . . . . . . . 5060 1 455 . 1 1 61 61 ASP C C 13 174.4 0.20 . 1 . . . . . . . . 5060 1 456 . 1 1 62 62 TYR N N 15 120.3 0.25 . 1 . . . . . . . . 5060 1 457 . 1 1 62 62 TYR CA C 13 52.7 0.20 . 1 . . . . . . . . 5060 1 458 . 1 1 62 62 TYR HA H 1 5.69 0.01 . 1 . . . . . . . . 5060 1 459 . 1 1 62 62 TYR CB C 13 39.2 0.20 . 1 . . . . . . . . 5060 1 460 . 1 1 62 62 TYR HB2 H 1 3.49 0.01 . 2 . . . . . . . . 5060 1 461 . 1 1 62 62 TYR C C 13 175.8 0.20 . 1 . . . . . . . . 5060 1 462 . 1 1 63 63 PRO CA C 13 65.2 0.20 . 1 . . . . . . . . 5060 1 463 . 1 1 63 63 PRO CB C 13 30.9 0.20 . 1 . . . . . . . . 5060 1 464 . 1 1 63 63 PRO C C 13 179.2 0.20 . 1 . . . . . . . . 5060 1 465 . 1 1 64 64 MET N N 15 114.0 0.25 . 1 . . . . . . . . 5060 1 466 . 1 1 64 64 MET H H 1 7.02 0.01 . 1 . . . . . . . . 5060 1 467 . 1 1 64 64 MET CA C 13 57.1 0.20 . 1 . . . . . . . . 5060 1 468 . 1 1 64 64 MET HA H 1 4.18 0.01 . 1 . . . . . . . . 5060 1 469 . 1 1 64 64 MET CB C 13 31.1 0.20 . 1 . . . . . . . . 5060 1 470 . 1 1 64 64 MET HB2 H 1 2.11 0.01 . 2 . . . . . . . . 5060 1 471 . 1 1 64 64 MET HB3 H 1 1.97 0.01 . 2 . . . . . . . . 5060 1 472 . 1 1 64 64 MET HG2 H 1 2.62 0.01 . 2 . . . . . . . . 5060 1 473 . 1 1 64 64 MET C C 13 178.9 0.20 . 1 . . . . . . . . 5060 1 474 . 1 1 65 65 SER N N 15 115.9 0.25 . 1 . . . . . . . . 5060 1 475 . 1 1 65 65 SER H H 1 7.81 0.01 . 1 . . . . . . . . 5060 1 476 . 1 1 65 65 SER CA C 13 61.9 0.20 . 1 . . . . . . . . 5060 1 477 . 1 1 65 65 SER HA H 1 4.44 0.01 . 1 . . . . . . . . 5060 1 478 . 1 1 65 65 SER CB C 13 61.9 0.20 . 1 . . . . . . . . 5060 1 479 . 1 1 65 65 SER HB2 H 1 4.21 0.01 . 2 . . . . . . . . 5060 1 480 . 1 1 65 65 SER HB3 H 1 3.93 0.01 . 2 . . . . . . . . 5060 1 481 . 1 1 65 65 SER C C 13 175.2 0.20 . 1 . . . . . . . . 5060 1 482 . 1 1 66 66 LYS N N 15 120.7 0.25 . 1 . . . . . . . . 5060 1 483 . 1 1 66 66 LYS H H 1 7.07 0.01 . 1 . . . . . . . . 5060 1 484 . 1 1 66 66 LYS CA C 13 58.0 0.20 . 1 . . . . . . . . 5060 1 485 . 1 1 66 66 LYS HA H 1 3.40 0.01 . 1 . . . . . . . . 5060 1 486 . 1 1 66 66 LYS CB C 13 30.4 0.20 . 1 . . . . . . . . 5060 1 487 . 1 1 66 66 LYS HB2 H 1 1.14 0.01 . 2 . . . . . . . . 5060 1 488 . 1 1 66 66 LYS C C 13 175.7 0.20 . 1 . . . . . . . . 5060 1 489 . 1 1 67 67 GLU N N 15 113.2 0.25 . 1 . . . . . . . . 5060 1 490 . 1 1 67 67 GLU H H 1 6.84 0.01 . 1 . . . . . . . . 5060 1 491 . 1 1 67 67 GLU CA C 13 56.0 0.20 . 1 . . . . . . . . 5060 1 492 . 1 1 67 67 GLU HA H 1 4.17 0.01 . 1 . . . . . . . . 5060 1 493 . 1 1 67 67 GLU CB C 13 29.1 0.20 . 1 . . . . . . . . 5060 1 494 . 1 1 67 67 GLU HB2 H 1 2.06 0.01 . 2 . . . . . . . . 5060 1 495 . 1 1 67 67 GLU HB3 H 1 1.97 0.01 . 2 . . . . . . . . 5060 1 496 . 1 1 67 67 GLU HG2 H 1 2.21 0.01 . 2 . . . . . . . . 5060 1 497 . 1 1 67 67 GLU HG3 H 1 2.11 0.01 . 2 . . . . . . . . 5060 1 498 . 1 1 67 67 GLU C C 13 178.9 0.20 . 1 . . . . . . . . 5060 1 499 . 1 1 68 68 ARG N N 15 118.8 0.25 . 1 . . . . . . . . 5060 1 500 . 1 1 68 68 ARG H H 1 7.82 0.01 . 1 . . . . . . . . 5060 1 501 . 1 1 68 68 ARG CA C 13 57.9 0.20 . 1 . . . . . . . . 5060 1 502 . 1 1 68 68 ARG HA H 1 4.17 0.01 . 1 . . . . . . . . 5060 1 503 . 1 1 68 68 ARG CB C 13 30.8 0.20 . 1 . . . . . . . . 5060 1 504 . 1 1 68 68 ARG HB2 H 1 2.00 0.01 . 2 . . . . . . . . 5060 1 505 . 1 1 68 68 ARG HB3 H 1 1.94 0.01 . 2 . . . . . . . . 5060 1 506 . 1 1 68 68 ARG HG2 H 1 1.73 0.01 . 2 . . . . . . . . 5060 1 507 . 1 1 68 68 ARG HG3 H 1 1.69 0.01 . 2 . . . . . . . . 5060 1 508 . 1 1 68 68 ARG HD2 H 1 3.23 0.01 . 2 . . . . . . . . 5060 1 509 . 1 1 68 68 ARG C C 13 178.3 0.20 . 1 . . . . . . . . 5060 1 510 . 1 1 69 69 ILE N N 15 117.4 0.25 . 1 . . . . . . . . 5060 1 511 . 1 1 69 69 ILE H H 1 8.23 0.01 . 1 . . . . . . . . 5060 1 512 . 1 1 69 69 ILE CA C 13 65.7 0.20 . 1 . . . . . . . . 5060 1 513 . 1 1 69 69 ILE HA H 1 4.01 0.01 . 1 . . . . . . . . 5060 1 514 . 1 1 69 69 ILE CB C 13 38.0 0.20 . 1 . . . . . . . . 5060 1 515 . 1 1 69 69 ILE HB H 1 1.91 0.01 . 2 . . . . . . . . 5060 1 516 . 1 1 69 69 ILE HG21 H 1 1.15 0.01 . 1 . . . . . . . . 5060 1 517 . 1 1 69 69 ILE HG22 H 1 1.15 0.01 . 1 . . . . . . . . 5060 1 518 . 1 1 69 69 ILE HG23 H 1 1.15 0.01 . 1 . . . . . . . . 5060 1 519 . 1 1 69 69 ILE HD11 H 1 0.75 0.01 . 1 . . . . . . . . 5060 1 520 . 1 1 69 69 ILE HD12 H 1 0.75 0.01 . 1 . . . . . . . . 5060 1 521 . 1 1 69 69 ILE HD13 H 1 0.75 0.01 . 1 . . . . . . . . 5060 1 522 . 1 1 69 69 ILE C C 13 175.6 0.20 . 1 . . . . . . . . 5060 1 523 . 1 1 70 70 PRO CA C 13 65.8 0.20 . 1 . . . . . . . . 5060 1 524 . 1 1 70 70 PRO CB C 13 30.3 0.20 . 1 . . . . . . . . 5060 1 525 . 1 1 70 70 PRO C C 13 177.8 0.20 . 1 . . . . . . . . 5060 1 526 . 1 1 71 71 GLU N N 15 115.5 0.25 . 1 . . . . . . . . 5060 1 527 . 1 1 71 71 GLU H H 1 6.88 0.01 . 1 . . . . . . . . 5060 1 528 . 1 1 71 71 GLU CA C 13 58.1 0.20 . 1 . . . . . . . . 5060 1 529 . 1 1 71 71 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 5060 1 530 . 1 1 71 71 GLU CB C 13 28.5 0.20 . 1 . . . . . . . . 5060 1 531 . 1 1 71 71 GLU HB2 H 1 2.23 0.01 . 2 . . . . . . . . 5060 1 532 . 1 1 71 71 GLU HB3 H 1 2.16 0.01 . 2 . . . . . . . . 5060 1 533 . 1 1 71 71 GLU HG2 H 1 2.42 0.01 . 2 . . . . . . . . 5060 1 534 . 1 1 71 71 GLU HG3 H 1 2.37 0.01 . 2 . . . . . . . . 5060 1 535 . 1 1 71 71 GLU C C 13 178.9 0.20 . 1 . . . . . . . . 5060 1 536 . 1 1 72 72 THR N N 15 119.4 0.25 . 1 . . . . . . . . 5060 1 537 . 1 1 72 72 THR H H 1 8.20 0.01 . 1 . . . . . . . . 5060 1 538 . 1 1 72 72 THR CA C 13 65.3 0.20 . 1 . . . . . . . . 5060 1 539 . 1 1 72 72 THR HA H 1 3.82 0.01 . 1 . . . . . . . . 5060 1 540 . 1 1 72 72 THR CB C 13 67.7 0.20 . 1 . . . . . . . . 5060 1 541 . 1 1 72 72 THR HB H 1 4.45 0.01 . 1 . . . . . . . . 5060 1 542 . 1 1 72 72 THR HG21 H 1 1.11 0.01 . 1 . . . . . . . . 5060 1 543 . 1 1 72 72 THR HG22 H 1 1.11 0.01 . 1 . . . . . . . . 5060 1 544 . 1 1 72 72 THR HG23 H 1 1.11 0.01 . 1 . . . . . . . . 5060 1 545 . 1 1 72 72 THR C C 13 176.6 0.20 . 1 . . . . . . . . 5060 1 546 . 1 1 73 73 VAL N N 15 117.8 0.25 . 1 . . . . . . . . 5060 1 547 . 1 1 73 73 VAL H H 1 8.51 0.01 . 1 . . . . . . . . 5060 1 548 . 1 1 73 73 VAL CA C 13 66.1 0.20 . 1 . . . . . . . . 5060 1 549 . 1 1 73 73 VAL HA H 1 3.44 0.01 . 1 . . . . . . . . 5060 1 550 . 1 1 73 73 VAL CB C 13 29.8 0.20 . 1 . . . . . . . . 5060 1 551 . 1 1 73 73 VAL HB H 1 2.04 0.01 . 1 . . . . . . . . 5060 1 552 . 1 1 73 73 VAL HG11 H 1 0.83 0.01 . 2 . . . . . . . . 5060 1 553 . 1 1 73 73 VAL HG12 H 1 0.83 0.01 . 2 . . . . . . . . 5060 1 554 . 1 1 73 73 VAL HG13 H 1 0.83 0.01 . 2 . . . . . . . . 5060 1 555 . 1 1 73 73 VAL C C 13 177.5 0.20 . 1 . . . . . . . . 5060 1 556 . 1 1 74 74 LYS N N 15 119.9 0.25 . 1 . . . . . . . . 5060 1 557 . 1 1 74 74 LYS H H 1 7.87 0.01 . 1 . . . . . . . . 5060 1 558 . 1 1 74 74 LYS CA C 13 58.6 0.20 . 1 . . . . . . . . 5060 1 559 . 1 1 74 74 LYS HA H 1 4.21 0.01 . 1 . . . . . . . . 5060 1 560 . 1 1 74 74 LYS CB C 13 31.3 0.20 . 1 . . . . . . . . 5060 1 561 . 1 1 74 74 LYS HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5060 1 562 . 1 1 74 74 LYS HG2 H 1 1.52 0.01 . 2 . . . . . . . . 5060 1 563 . 1 1 74 74 LYS HD2 H 1 1.66 0.01 . 2 . . . . . . . . 5060 1 564 . 1 1 74 74 LYS HE2 H 1 2.93 0.01 . 2 . . . . . . . . 5060 1 565 . 1 1 74 74 LYS C C 13 181.1 0.20 . 1 . . . . . . . . 5060 1 566 . 1 1 75 75 LYS N N 15 120.7 0.25 . 1 . . . . . . . . 5060 1 567 . 1 1 75 75 LYS H H 1 7.78 0.01 . 1 . . . . . . . . 5060 1 568 . 1 1 75 75 LYS CA C 13 58.4 0.20 . 1 . . . . . . . . 5060 1 569 . 1 1 75 75 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 5060 1 570 . 1 1 75 75 LYS CB C 13 31.4 0.20 . 1 . . . . . . . . 5060 1 571 . 1 1 75 75 LYS HB2 H 1 1.96 0.01 . 2 . . . . . . . . 5060 1 572 . 1 1 75 75 LYS HG2 H 1 1.50 0.01 . 2 . . . . . . . . 5060 1 573 . 1 1 75 75 LYS HD2 H 1 1.65 0.01 . 2 . . . . . . . . 5060 1 574 . 1 1 75 75 LYS HE2 H 1 2.95 0.01 . 2 . . . . . . . . 5060 1 575 . 1 1 75 75 LYS C C 13 178.5 0.20 . 1 . . . . . . . . 5060 1 576 . 1 1 76 76 LEU N N 15 117.0 0.25 . 1 . . . . . . . . 5060 1 577 . 1 1 76 76 LEU H H 1 7.43 0.01 . 1 . . . . . . . . 5060 1 578 . 1 1 76 76 LEU CA C 13 54.6 0.20 . 1 . . . . . . . . 5060 1 579 . 1 1 76 76 LEU HA H 1 4.19 0.01 . 1 . . . . . . . . 5060 1 580 . 1 1 76 76 LEU CB C 13 42.7 0.20 . 1 . . . . . . . . 5060 1 581 . 1 1 76 76 LEU HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5060 1 582 . 1 1 76 76 LEU HG H 1 1.60 0.01 . 2 . . . . . . . . 5060 1 583 . 1 1 76 76 LEU HD11 H 1 0.89 0.01 . 2 . . . . . . . . 5060 1 584 . 1 1 76 76 LEU HD12 H 1 0.89 0.01 . 2 . . . . . . . . 5060 1 585 . 1 1 76 76 LEU HD13 H 1 0.89 0.01 . 2 . . . . . . . . 5060 1 586 . 1 1 76 76 LEU C C 13 176.5 0.20 . 1 . . . . . . . . 5060 1 587 . 1 1 77 77 GLY N N 15 105.1 0.25 . 1 . . . . . . . . 5060 1 588 . 1 1 77 77 GLY H H 1 7.57 0.01 . 1 . . . . . . . . 5060 1 589 . 1 1 77 77 GLY CA C 13 44.3 0.20 . 1 . . . . . . . . 5060 1 590 . 1 1 77 77 GLY HA2 H 1 3.99 0.01 . 2 . . . . . . . . 5060 1 591 . 1 1 77 77 GLY HA3 H 1 3.59 0.01 . 2 . . . . . . . . 5060 1 592 . 1 1 77 77 GLY C C 13 173.8 0.20 . 1 . . . . . . . . 5060 1 593 . 1 1 78 78 HIS N N 15 118.7 0.25 . 1 . . . . . . . . 5060 1 594 . 1 1 78 78 HIS H H 1 7.12 0.01 . 1 . . . . . . . . 5060 1 595 . 1 1 78 78 HIS CA C 13 54.0 0.20 . 1 . . . . . . . . 5060 1 596 . 1 1 78 78 HIS HA H 1 4.99 0.01 . 1 . . . . . . . . 5060 1 597 . 1 1 78 78 HIS CB C 13 30.8 0.20 . 1 . . . . . . . . 5060 1 598 . 1 1 78 78 HIS HB2 H 1 3.49 0.01 . 2 . . . . . . . . 5060 1 599 . 1 1 78 78 HIS HB3 H 1 2.47 0.01 . 2 . . . . . . . . 5060 1 600 . 1 1 78 78 HIS C C 13 173.3 0.20 . 1 . . . . . . . . 5060 1 601 . 1 1 79 79 GLU N N 15 117.8 0.25 . 1 . . . . . . . . 5060 1 602 . 1 1 79 79 GLU H H 1 8.23 0.01 . 1 . . . . . . . . 5060 1 603 . 1 1 79 79 GLU CA C 13 53.8 0.20 . 1 . . . . . . . . 5060 1 604 . 1 1 79 79 GLU HA H 1 4.71 0.01 . 1 . . . . . . . . 5060 1 605 . 1 1 79 79 GLU CB C 13 33.0 0.20 . 1 . . . . . . . . 5060 1 606 . 1 1 79 79 GLU HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5060 1 607 . 1 1 79 79 GLU HG2 H 1 2.15 0.01 . 2 . . . . . . . . 5060 1 608 . 1 1 79 79 GLU C C 13 175.6 0.20 . 1 . . . . . . . . 5060 1 609 . 1 1 80 80 VAL N N 15 126.1 0.25 . 1 . . . . . . . . 5060 1 610 . 1 1 80 80 VAL H H 1 8.92 0.01 . 1 . . . . . . . . 5060 1 611 . 1 1 80 80 VAL CA C 13 61.8 0.20 . 1 . . . . . . . . 5060 1 612 . 1 1 80 80 VAL HA H 1 4.08 0.01 . 1 . . . . . . . . 5060 1 613 . 1 1 80 80 VAL CB C 13 30.4 0.20 . 1 . . . . . . . . 5060 1 614 . 1 1 80 80 VAL HB H 1 2.09 0.01 . 1 . . . . . . . . 5060 1 615 . 1 1 80 80 VAL HG11 H 1 0.76 0.01 . 2 . . . . . . . . 5060 1 616 . 1 1 80 80 VAL HG12 H 1 0.76 0.01 . 2 . . . . . . . . 5060 1 617 . 1 1 80 80 VAL HG13 H 1 0.76 0.01 . 2 . . . . . . . . 5060 1 618 . 1 1 80 80 VAL C C 13 176.0 0.20 . 1 . . . . . . . . 5060 1 619 . 1 1 81 81 LEU N N 15 129.9 0.25 . 1 . . . . . . . . 5060 1 620 . 1 1 81 81 LEU H H 1 9.10 0.01 . 1 . . . . . . . . 5060 1 621 . 1 1 81 81 LEU CA C 13 55.8 0.20 . 1 . . . . . . . . 5060 1 622 . 1 1 81 81 LEU HA H 1 4.17 0.01 . 1 . . . . . . . . 5060 1 623 . 1 1 81 81 LEU CB C 13 41.7 0.20 . 1 . . . . . . . . 5060 1 624 . 1 1 81 81 LEU HB2 H 1 1.36 0.01 . 2 . . . . . . . . 5060 1 625 . 1 1 81 81 LEU HG H 1 1.30 0.01 . 2 . . . . . . . . 5060 1 626 . 1 1 81 81 LEU HD11 H 1 0.76 0.01 . 2 . . . . . . . . 5060 1 627 . 1 1 81 81 LEU HD12 H 1 0.76 0.01 . 2 . . . . . . . . 5060 1 628 . 1 1 81 81 LEU HD13 H 1 0.76 0.01 . 2 . . . . . . . . 5060 1 629 . 1 1 81 81 LEU HD21 H 1 0.43 0.01 . 2 . . . . . . . . 5060 1 630 . 1 1 81 81 LEU HD22 H 1 0.43 0.01 . 2 . . . . . . . . 5060 1 631 . 1 1 81 81 LEU HD23 H 1 0.43 0.01 . 2 . . . . . . . . 5060 1 632 . 1 1 81 81 LEU C C 13 177.2 0.20 . 1 . . . . . . . . 5060 1 633 . 1 1 82 82 GLU N N 15 113.6 0.25 . 1 . . . . . . . . 5060 1 634 . 1 1 82 82 GLU H H 1 7.20 0.01 . 1 . . . . . . . . 5060 1 635 . 1 1 82 82 GLU CA C 13 55.1 0.20 . 1 . . . . . . . . 5060 1 636 . 1 1 82 82 GLU HA H 1 4.43 0.01 . 1 . . . . . . . . 5060 1 637 . 1 1 82 82 GLU CB C 13 32.0 0.20 . 1 . . . . . . . . 5060 1 638 . 1 1 82 82 GLU HB2 H 1 2.20 0.01 . 2 . . . . . . . . 5060 1 639 . 1 1 82 82 GLU HB3 H 1 1.92 0.01 . 2 . . . . . . . . 5060 1 640 . 1 1 82 82 GLU HG2 H 1 2.44 0.01 . 2 . . . . . . . . 5060 1 641 . 1 1 82 82 GLU HG3 H 1 2.36 0.01 . 2 . . . . . . . . 5060 1 642 . 1 1 82 82 GLU C C 13 173.4 0.20 . 1 . . . . . . . . 5060 1 643 . 1 1 83 83 ILE N N 15 124.2 0.25 . 1 . . . . . . . . 5060 1 644 . 1 1 83 83 ILE H H 1 8.63 0.01 . 1 . . . . . . . . 5060 1 645 . 1 1 83 83 ILE CA C 13 60.5 0.20 . 1 . . . . . . . . 5060 1 646 . 1 1 83 83 ILE HA H 1 4.81 0.01 . 1 . . . . . . . . 5060 1 647 . 1 1 83 83 ILE CB C 13 38.3 0.20 . 1 . . . . . . . . 5060 1 648 . 1 1 83 83 ILE HB H 1 1.84 0.01 . 2 . . . . . . . . 5060 1 649 . 1 1 83 83 ILE HG21 H 1 0.92 0.01 . 1 . . . . . . . . 5060 1 650 . 1 1 83 83 ILE HG22 H 1 0.92 0.01 . 1 . . . . . . . . 5060 1 651 . 1 1 83 83 ILE HG23 H 1 0.92 0.01 . 1 . . . . . . . . 5060 1 652 . 1 1 83 83 ILE HD11 H 1 0.77 0.01 . 1 . . . . . . . . 5060 1 653 . 1 1 83 83 ILE HD12 H 1 0.77 0.01 . 1 . . . . . . . . 5060 1 654 . 1 1 83 83 ILE HD13 H 1 0.77 0.01 . 1 . . . . . . . . 5060 1 655 . 1 1 83 83 ILE C C 13 174.9 0.20 . 1 . . . . . . . . 5060 1 656 . 1 1 84 84 GLU N N 15 130.7 0.25 . 1 . . . . . . . . 5060 1 657 . 1 1 84 84 GLU H H 1 9.84 0.01 . 1 . . . . . . . . 5060 1 658 . 1 1 84 84 GLU CA C 13 53.9 0.20 . 1 . . . . . . . . 5060 1 659 . 1 1 84 84 GLU HA H 1 4.77 0.01 . 1 . . . . . . . . 5060 1 660 . 1 1 84 84 GLU CB C 13 32.4 0.20 . 1 . . . . . . . . 5060 1 661 . 1 1 84 84 GLU HB2 H 1 2.01 0.01 . 2 . . . . . . . . 5060 1 662 . 1 1 84 84 GLU HG2 H 1 2.29 0.01 . 2 . . . . . . . . 5060 1 663 . 1 1 84 84 GLU C C 13 175.4 0.20 . 1 . . . . . . . . 5060 1 664 . 1 1 85 85 GLU N N 15 128.8 0.25 . 1 . . . . . . . . 5060 1 665 . 1 1 85 85 GLU H H 1 9.13 0.01 . 1 . . . . . . . . 5060 1 666 . 1 1 85 85 GLU CA C 13 55.8 0.20 . 1 . . . . . . . . 5060 1 667 . 1 1 85 85 GLU HA H 1 4.63 0.01 . 1 . . . . . . . . 5060 1 668 . 1 1 85 85 GLU CB C 13 29.5 0.20 . 1 . . . . . . . . 5060 1 669 . 1 1 85 85 GLU HB2 H 1 2.02 0.01 . 2 . . . . . . . . 5060 1 670 . 1 1 85 85 GLU HG2 H 1 2.20 0.01 . 2 . . . . . . . . 5060 1 671 . 1 1 85 85 GLU C C 13 175.9 0.20 . 1 . . . . . . . . 5060 1 672 . 1 1 86 86 VAL N N 15 125.3 0.25 . 1 . . . . . . . . 5060 1 673 . 1 1 86 86 VAL H H 1 8.39 0.01 . 1 . . . . . . . . 5060 1 674 . 1 1 86 86 VAL CA C 13 61.2 0.20 . 1 . . . . . . . . 5060 1 675 . 1 1 86 86 VAL HA H 1 4.19 0.01 . 1 . . . . . . . . 5060 1 676 . 1 1 86 86 VAL CB C 13 31.8 0.20 . 1 . . . . . . . . 5060 1 677 . 1 1 86 86 VAL HB H 1 1.88 0.01 . 1 . . . . . . . . 5060 1 678 . 1 1 86 86 VAL HG11 H 1 0.81 0.01 . 2 . . . . . . . . 5060 1 679 . 1 1 86 86 VAL HG12 H 1 0.81 0.01 . 2 . . . . . . . . 5060 1 680 . 1 1 86 86 VAL HG13 H 1 0.81 0.01 . 2 . . . . . . . . 5060 1 681 . 1 1 86 86 VAL HG21 H 1 0.67 0.01 . 2 . . . . . . . . 5060 1 682 . 1 1 86 86 VAL HG22 H 1 0.67 0.01 . 2 . . . . . . . . 5060 1 683 . 1 1 86 86 VAL HG23 H 1 0.67 0.01 . 2 . . . . . . . . 5060 1 684 . 1 1 86 86 VAL C C 13 175.4 0.20 . 1 . . . . . . . . 5060 1 685 . 1 1 87 87 GLY N N 15 109.8 0.25 . 1 . . . . . . . . 5060 1 686 . 1 1 87 87 GLY H H 1 7.92 0.01 . 1 . . . . . . . . 5060 1 687 . 1 1 87 87 GLY CA C 13 43.4 0.20 . 1 . . . . . . . . 5060 1 688 . 1 1 87 87 GLY HA2 H 1 4.11 0.01 . 2 . . . . . . . . 5060 1 689 . 1 1 87 87 GLY HA3 H 1 3.84 0.01 . 2 . . . . . . . . 5060 1 690 . 1 1 87 87 GLY C C 13 169.6 0.20 . 1 . . . . . . . . 5060 1 691 . 1 1 88 88 PRO CA C 13 63.4 0.20 . 1 . . . . . . . . 5060 1 692 . 1 1 88 88 PRO CB C 13 30.7 0.20 . 1 . . . . . . . . 5060 1 693 . 1 1 88 88 PRO C C 13 177.2 0.20 . 1 . . . . . . . . 5060 1 694 . 1 1 89 89 SER N N 15 114.7 0.25 . 1 . . . . . . . . 5060 1 695 . 1 1 89 89 SER H H 1 8.44 0.01 . 1 . . . . . . . . 5060 1 696 . 1 1 89 89 SER CA C 13 54.5 0.20 . 1 . . . . . . . . 5060 1 697 . 1 1 89 89 SER HA H 1 3.80 0.01 . 1 . . . . . . . . 5060 1 698 . 1 1 89 89 SER CB C 13 62.9 0.20 . 1 . . . . . . . . 5060 1 699 . 1 1 89 89 SER HB2 H 1 3.49 0.01 . 2 . . . . . . . . 5060 1 700 . 1 1 89 89 SER HB3 H 1 3.46 0.01 . 2 . . . . . . . . 5060 1 701 . 1 1 89 89 SER C C 13 173.0 0.20 . 1 . . . . . . . . 5060 1 702 . 1 1 90 90 GLU N N 15 116.8 0.25 . 1 . . . . . . . . 5060 1 703 . 1 1 90 90 GLU H H 1 6.17 0.01 . 1 . . . . . . . . 5060 1 704 . 1 1 90 90 GLU CA C 13 54.7 0.20 . 1 . . . . . . . . 5060 1 705 . 1 1 90 90 GLU HA H 1 4.58 0.01 . 1 . . . . . . . . 5060 1 706 . 1 1 90 90 GLU CB C 13 32.4 0.20 . 1 . . . . . . . . 5060 1 707 . 1 1 90 90 GLU HB2 H 1 1.65 0.01 . 2 . . . . . . . . 5060 1 708 . 1 1 90 90 GLU HB3 H 1 1.34 0.01 . 2 . . . . . . . . 5060 1 709 . 1 1 90 90 GLU HG2 H 1 2.21 0.01 . 2 . . . . . . . . 5060 1 710 . 1 1 90 90 GLU HG3 H 1 1.96 0.01 . 2 . . . . . . . . 5060 1 711 . 1 1 90 90 GLU C C 13 174.2 0.20 . 1 . . . . . . . . 5060 1 712 . 1 1 91 91 TRP N N 15 123.0 0.25 . 1 . . . . . . . . 5060 1 713 . 1 1 91 91 TRP H H 1 8.93 0.01 . 1 . . . . . . . . 5060 1 714 . 1 1 91 91 TRP CA C 13 56.8 0.20 . 1 . . . . . . . . 5060 1 715 . 1 1 91 91 TRP HA H 1 5.73 0.01 . 1 . . . . . . . . 5060 1 716 . 1 1 91 91 TRP CB C 13 33.1 0.20 . 1 . . . . . . . . 5060 1 717 . 1 1 91 91 TRP HB2 H 1 3.02 0.01 . 2 . . . . . . . . 5060 1 718 . 1 1 91 91 TRP HB3 H 1 2.80 0.01 . 2 . . . . . . . . 5060 1 719 . 1 1 91 91 TRP NE1 N 15 130.3 0.25 . 1 . . . . . . . . 5060 1 720 . 1 1 91 91 TRP HD1 H 1 6.86 0.01 . 1 . . . . . . . . 5060 1 721 . 1 1 91 91 TRP HE1 H 1 10.68 0.01 . 1 . . . . . . . . 5060 1 722 . 1 1 91 91 TRP HZ2 H 1 7.52 0.01 . 1 . . . . . . . . 5060 1 723 . 1 1 91 91 TRP C C 13 174.3 0.20 . 1 . . . . . . . . 5060 1 724 . 1 1 92 92 LYS N N 15 118.9 0.25 . 1 . . . . . . . . 5060 1 725 . 1 1 92 92 LYS H H 1 9.00 0.01 . 1 . . . . . . . . 5060 1 726 . 1 1 92 92 LYS CA C 13 53.8 0.20 . 1 . . . . . . . . 5060 1 727 . 1 1 92 92 LYS HA H 1 5.25 0.01 . 1 . . . . . . . . 5060 1 728 . 1 1 92 92 LYS CB C 13 35.4 0.20 . 1 . . . . . . . . 5060 1 729 . 1 1 92 92 LYS HB2 H 1 1.37 0.01 . 2 . . . . . . . . 5060 1 730 . 1 1 92 92 LYS HD2 H 1 0.94 0.01 . 2 . . . . . . . . 5060 1 731 . 1 1 92 92 LYS HD3 H 1 0.73 0.01 . 2 . . . . . . . . 5060 1 732 . 1 1 92 92 LYS C C 13 174.7 0.20 . 1 . . . . . . . . 5060 1 733 . 1 1 93 93 ILE N N 15 122.0 0.25 . 1 . . . . . . . . 5060 1 734 . 1 1 93 93 ILE H H 1 9.27 0.01 . 1 . . . . . . . . 5060 1 735 . 1 1 93 93 ILE CA C 13 59.4 0.20 . 1 . . . . . . . . 5060 1 736 . 1 1 93 93 ILE HA H 1 4.59 0.01 . 1 . . . . . . . . 5060 1 737 . 1 1 93 93 ILE CB C 13 39.4 0.20 . 1 . . . . . . . . 5060 1 738 . 1 1 93 93 ILE HB H 1 1.67 0.01 . 2 . . . . . . . . 5060 1 739 . 1 1 93 93 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . 5060 1 740 . 1 1 93 93 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . 5060 1 741 . 1 1 93 93 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . 5060 1 742 . 1 1 93 93 ILE HD11 H 1 0.79 0.01 . 1 . . . . . . . . 5060 1 743 . 1 1 93 93 ILE HD12 H 1 0.79 0.01 . 1 . . . . . . . . 5060 1 744 . 1 1 93 93 ILE HD13 H 1 0.79 0.01 . 1 . . . . . . . . 5060 1 745 . 1 1 93 93 ILE C C 13 174.4 0.20 . 1 . . . . . . . . 5060 1 746 . 1 1 94 94 TYR N N 15 124.9 0.25 . 1 . . . . . . . . 5060 1 747 . 1 1 94 94 TYR H H 1 8.45 0.01 . 1 . . . . . . . . 5060 1 748 . 1 1 94 94 TYR CA C 13 56.5 0.20 . 1 . . . . . . . . 5060 1 749 . 1 1 94 94 TYR HA H 1 5.16 0.01 . 1 . . . . . . . . 5060 1 750 . 1 1 94 94 TYR CB C 13 39.5 0.20 . 1 . . . . . . . . 5060 1 751 . 1 1 94 94 TYR HB2 H 1 2.55 0.01 . 2 . . . . . . . . 5060 1 752 . 1 1 94 94 TYR HB3 H 1 2.20 0.01 . 2 . . . . . . . . 5060 1 753 . 1 1 94 94 TYR C C 13 175.3 0.20 . 1 . . . . . . . . 5060 1 754 . 1 1 95 95 ILE N N 15 125.9 0.25 . 1 . . . . . . . . 5060 1 755 . 1 1 95 95 ILE H H 1 9.44 0.01 . 1 . . . . . . . . 5060 1 756 . 1 1 95 95 ILE CA C 13 58.9 0.20 . 1 . . . . . . . . 5060 1 757 . 1 1 95 95 ILE HA H 1 4.77 0.01 . 1 . . . . . . . . 5060 1 758 . 1 1 95 95 ILE CB C 13 41.9 0.20 . 1 . . . . . . . . 5060 1 759 . 1 1 95 95 ILE HB H 1 1.62 0.01 . 2 . . . . . . . . 5060 1 760 . 1 1 95 95 ILE HG21 H 1 0.80 0.01 . 1 . . . . . . . . 5060 1 761 . 1 1 95 95 ILE HG22 H 1 0.80 0.01 . 1 . . . . . . . . 5060 1 762 . 1 1 95 95 ILE HG23 H 1 0.80 0.01 . 1 . . . . . . . . 5060 1 763 . 1 1 95 95 ILE HD11 H 1 0.68 0.01 . 1 . . . . . . . . 5060 1 764 . 1 1 95 95 ILE HD12 H 1 0.68 0.01 . 1 . . . . . . . . 5060 1 765 . 1 1 95 95 ILE HD13 H 1 0.68 0.01 . 1 . . . . . . . . 5060 1 766 . 1 1 95 95 ILE C C 13 173.4 0.20 . 1 . . . . . . . . 5060 1 767 . 1 1 96 96 LYS N N 15 128.4 0.25 . 1 . . . . . . . . 5060 1 768 . 1 1 96 96 LYS H H 1 9.36 0.01 . 1 . . . . . . . . 5060 1 769 . 1 1 96 96 LYS CA C 13 53.8 0.20 . 1 . . . . . . . . 5060 1 770 . 1 1 96 96 LYS HA H 1 4.88 0.01 . 1 . . . . . . . . 5060 1 771 . 1 1 96 96 LYS CB C 13 34.2 0.20 . 1 . . . . . . . . 5060 1 772 . 1 1 96 96 LYS HB2 H 1 1.82 0.01 . 2 . . . . . . . . 5060 1 773 . 1 1 96 96 LYS HB3 H 1 1.67 0.01 . 2 . . . . . . . . 5060 1 774 . 1 1 96 96 LYS HD2 H 1 1.40 0.01 . 2 . . . . . . . . 5060 1 775 . 1 1 96 96 LYS HD3 H 1 1.22 0.01 . 2 . . . . . . . . 5060 1 776 . 1 1 96 96 LYS C C 13 174.4 0.20 . 1 . . . . . . . . 5060 1 777 . 1 1 97 97 VAL N N 15 129.8 0.25 . 1 . . . . . . . . 5060 1 778 . 1 1 97 97 VAL H H 1 8.44 0.01 . 1 . . . . . . . . 5060 1 779 . 1 1 97 97 VAL CA C 13 61.5 0.20 . 1 . . . . . . . . 5060 1 780 . 1 1 97 97 VAL HA H 1 3.82 0.01 . 1 . . . . . . . . 5060 1 781 . 1 1 97 97 VAL CB C 13 30.7 0.20 . 1 . . . . . . . . 5060 1 782 . 1 1 97 97 VAL HB H 1 2.02 0.01 . 1 . . . . . . . . 5060 1 783 . 1 1 97 97 VAL HG11 H 1 0.62 0.01 . 2 . . . . . . . . 5060 1 784 . 1 1 97 97 VAL HG12 H 1 0.62 0.01 . 2 . . . . . . . . 5060 1 785 . 1 1 97 97 VAL HG13 H 1 0.62 0.01 . 2 . . . . . . . . 5060 1 786 . 1 1 97 97 VAL C C 13 176.2 0.20 . 1 . . . . . . . . 5060 1 787 . 1 1 98 98 LYS N N 15 140.3 0.25 . 1 . . . . . . . . 5060 1 788 . 1 1 98 98 LYS H H 1 10.96 0.01 . 1 . . . . . . . . 5060 1 789 . 1 1 98 98 LYS CA C 13 56.0 0.20 . 1 . . . . . . . . 5060 1 790 . 1 1 98 98 LYS HA H 1 4.38 0.01 . 1 . . . . . . . . 5060 1 791 . 1 1 98 98 LYS C C 13 180.8 0.20 . 1 . . . . . . . . 5060 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5060 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details 'Couplings were measured from 3D HNHA.' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 2 $sample_2 . 5060 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 12 12 GLY HA . . . . 1 1 12 12 GLY H . . . 6.0 . . 1.0 . . . . . . . . . . . 5060 1 2 3JHNHA . 1 1 13 13 LEU HA . . . . 1 1 13 13 LEU H . . . 7.0 . . 1.0 . . . . . . . . . . . 5060 1 3 3JHNHA . 1 1 14 14 VAL HA . . . . 1 1 14 14 VAL H . . . 6.0 . . 1.0 . . . . . . . . . . . 5060 1 4 3JHNHA . 1 1 16 16 ARG HA . . . . 1 1 16 16 ARG H . . . 6.1 . . 0.5 . . . . . . . . . . . 5060 1 5 3JHNHA . 1 1 17 17 GLY HA . . . . 1 1 17 17 GLY H . . . 5.0 . . 1.0 . . . . . . . . . . . 5060 1 6 3JHNHA . 1 1 18 18 SER HA . . . . 1 1 18 18 SER H . . . 5.0 . . 1.0 . . . . . . . . . . . 5060 1 7 3JHNHA . 1 1 20 20 MET HA . . . . 1 1 20 20 MET H . . . 5.0 . . 1.0 . . . . . . . . . . . 5060 1 8 3JHNHA . 1 1 21 21 ALA HA . . . . 1 1 21 21 ALA H . . . 5.7 . . 0.5 . . . . . . . . . . . 5060 1 9 3JHNHA . 1 1 22 22 LYS HA . . . . 1 1 22 22 LYS H . . . 6.2 . . 0.5 . . . . . . . . . . . 5060 1 10 3JHNHA . 1 1 23 23 TYR HA . . . . 1 1 23 23 TYR H . . . 7.7 . . 0.5 . . . . . . . . . . . 5060 1 11 3JHNHA . 1 1 24 24 GLN HA . . . . 1 1 24 24 GLN H . . . 8.0 . . 0.5 . . . . . . . . . . . 5060 1 12 3JHNHA . 1 1 25 25 VAL HA . . . . 1 1 25 25 VAL H . . . 5.5 . . 0.5 . . . . . . . . . . . 5060 1 13 3JHNHA . 1 1 26 26 THR HA . . . . 1 1 26 26 THR H . . . 9.0 . . 0.5 . . . . . . . . . . . 5060 1 14 3JHNHA . 1 1 27 27 LYS HA . . . . 1 1 27 27 LYS H . . . 8.5 . . 0.5 . . . . . . . . . . . 5060 1 15 3JHNHA . 1 1 28 28 THR HA . . . . 1 1 28 28 THR H . . . 9.7 . . 0.5 . . . . . . . . . . . 5060 1 16 3JHNHA . 1 1 29 29 LEU HA . . . . 1 1 29 29 LEU H . . . 9.2 . . 0.5 . . . . . . . . . . . 5060 1 17 3JHNHA . 1 1 30 30 ASP HA . . . . 1 1 30 30 ASP H . . . 8.5 . . 0.5 . . . . . . . . . . . 5060 1 18 3JHNHA . 1 1 31 31 VAL HA . . . . 1 1 31 31 VAL H . . . 9.0 . . 1.0 . . . . . . . . . . . 5060 1 19 3JHNHA . 1 1 32 32 ARG HA . . . . 1 1 32 32 ARG H . . . 4.2 . . 0.5 . . . . . . . . . . . 5060 1 20 3JHNHA . 1 1 33 33 GLY HA . . . . 1 1 33 33 GLY H . . . 4.0 . . 1.0 . . . . . . . . . . . 5060 1 21 3JHNHA . 1 1 34 34 GLU HA . . . . 1 1 34 34 GLU H . . . 8.5 . . 0.5 . . . . . . . . . . . 5060 1 22 3JHNHA . 1 1 35 35 VAL HA . . . . 1 1 35 35 VAL H . . . 9.4 . . 0.5 . . . . . . . . . . . 5060 1 23 3JHNHA . 1 1 36 36 CYS HA . . . . 1 1 36 36 CYS H . . . 5.0 . . 1.0 . . . . . . . . . . . 5060 1 24 3JHNHA . 1 1 38 38 VAL HA . . . . 1 1 38 38 VAL H . . . 3.3 . . 0.5 . . . . . . . . . . . 5060 1 25 3JHNHA . 1 1 40 40 ASP HA . . . . 1 1 40 40 ASP H . . . 4.9 . . 0.5 . . . . . . . . . . . 5060 1 26 3JHNHA . 1 1 41 41 VAL HA . . . . 1 1 41 41 VAL H . . . 4.1 . . 0.5 . . . . . . . . . . . 5060 1 27 3JHNHA . 1 1 42 42 GLU HA . . . . 1 1 42 42 GLU H . . . 4.4 . . 0.5 . . . . . . . . . . . 5060 1 28 3JHNHA . 1 1 43 43 THR HA . . . . 1 1 43 43 THR H . . . 4.9 . . 0.5 . . . . . . . . . . . 5060 1 29 3JHNHA . 1 1 44 44 LYS HA . . . . 1 1 44 44 LYS H . . . 5.0 . . 1.0 . . . . . . . . . . . 5060 1 30 3JHNHA . 1 1 45 45 ARG HA . . . . 1 1 45 45 ARG H . . . 5.0 . . 1.0 . . . . . . . . . . . 5060 1 31 3JHNHA . 1 1 46 46 ALA HA . . . . 1 1 46 46 ALA H . . . 5.0 . . 1.0 . . . . . . . . . . . 5060 1 32 3JHNHA . 1 1 47 47 LEU HA . . . . 1 1 47 47 LEU H . . . 4.5 . . 0.5 . . . . . . . . . . . 5060 1 33 3JHNHA . 1 1 48 48 GLN HA . . . . 1 1 48 48 GLN H . . . 5.0 . . 1.0 . . . . . . . . . . . 5060 1 34 3JHNHA . 1 1 49 49 ASN HA . . . . 1 1 49 49 ASN H . . . 9.5 . . 0.5 . . . . . . . . . . . 5060 1 35 3JHNHA . 1 1 50 50 MET HA . . . . 1 1 50 50 MET H . . . 8.3 . . 0.5 . . . . . . . . . . . 5060 1 36 3JHNHA . 1 1 51 51 LYS HA . . . . 1 1 51 51 LYS H . . . 7.9 . . 0.5 . . . . . . . . . . . 5060 1 37 3JHNHA . 1 1 53 53 GLY HA . . . . 1 1 53 53 GLY H . . . 7.7 . . 0.5 . . . . . . . . . . . 5060 1 38 3JHNHA . 1 1 54 54 GLU HA . . . . 1 1 54 54 GLU H . . . 6.1 . . 0.5 . . . . . . . . . . . 5060 1 39 3JHNHA . 1 1 55 55 ILE HA . . . . 1 1 55 55 ILE H . . . 9.5 . . 0.5 . . . . . . . . . . . 5060 1 40 3JHNHA . 1 1 56 56 LEU HA . . . . 1 1 56 56 LEU H . . . 8.9 . . 0.5 . . . . . . . . . . . 5060 1 41 3JHNHA . 1 1 57 57 GLU HA . . . . 1 1 57 57 GLU H . . . 9.6 . . 0.5 . . . . . . . . . . . 5060 1 42 3JHNHA . 1 1 58 58 VAL HA . . . . 1 1 58 58 VAL H . . . 9.5 . . 0.5 . . . . . . . . . . . 5060 1 43 3JHNHA . 1 1 59 59 TRP HA . . . . 1 1 59 59 TRP H . . . 8.6 . . 0.5 . . . . . . . . . . . 5060 1 44 3JHNHA . 1 1 60 60 ILE HA . . . . 1 1 60 60 ILE H . . . 9.0 . . 0.5 . . . . . . . . . . . 5060 1 45 3JHNHA . 1 1 61 61 ASP HA . . . . 1 1 61 61 ASP H . . . 8.5 . . 0.5 . . . . . . . . . . . 5060 1 46 3JHNHA . 1 1 62 62 TYR HA . . . . 1 1 62 62 TYR H . . . 8.5 . . 0.5 . . . . . . . . . . . 5060 1 47 3JHNHA . 1 1 64 64 MET HA . . . . 1 1 64 64 MET H . . . 3.4 . . 0.5 . . . . . . . . . . . 5060 1 48 3JHNHA . 1 1 65 65 SER HA . . . . 1 1 65 65 SER H . . . 5.0 . . 0.5 . . . . . . . . . . . 5060 1 49 3JHNHA . 1 1 66 66 LYS HA . . . . 1 1 66 66 LYS H . . . 4.8 . . 0.5 . . . . . . . . . . . 5060 1 50 3JHNHA . 1 1 67 67 GLU HA . . . . 1 1 67 67 GLU H . . . 7.0 . . 1.0 . . . . . . . . . . . 5060 1 51 3JHNHA . 1 1 68 68 ARG HA . . . . 1 1 68 68 ARG H . . . 5.4 . . 0.5 . . . . . . . . . . . 5060 1 52 3JHNHA . 1 1 69 69 ILE HA . . . . 1 1 69 69 ILE H . . . 5.0 . . 1.0 . . . . . . . . . . . 5060 1 53 3JHNHA . 1 1 71 71 GLU HA . . . . 1 1 71 71 GLU H . . . 5.7 . . 0.5 . . . . . . . . . . . 5060 1 54 3JHNHA . 1 1 72 72 THR HA . . . . 1 1 72 72 THR H . . . 4.8 . . 0.5 . . . . . . . . . . . 5060 1 55 3JHNHA . 1 1 73 73 VAL HA . . . . 1 1 73 73 VAL H . . . 6.0 . . 1.0 . . . . . . . . . . . 5060 1 56 3JHNHA . 1 1 74 74 LYS HA . . . . 1 1 74 74 LYS H . . . 6.0 . . 1.0 . . . . . . . . . . . 5060 1 57 3JHNHA . 1 1 75 75 LYS HA . . . . 1 1 75 75 LYS H . . . 6.1 . . 0.5 . . . . . . . . . . . 5060 1 58 3JHNHA . 1 1 76 76 LEU HA . . . . 1 1 76 76 LEU H . . . 7.0 . . 0.5 . . . . . . . . . . . 5060 1 59 3JHNHA . 1 1 77 77 GLY HA . . . . 1 1 77 77 GLY H . . . 8.5 . . 0.5 . . . . . . . . . . . 5060 1 60 3JHNHA . 1 1 78 78 HIS HA . . . . 1 1 78 78 HIS H . . . 8.6 . . 0.5 . . . . . . . . . . . 5060 1 61 3JHNHA . 1 1 79 79 GLU HA . . . . 1 1 79 79 GLU H . . . 8.0 . . 1.0 . . . . . . . . . . . 5060 1 62 3JHNHA . 1 1 80 80 VAL HA . . . . 1 1 80 80 VAL H . . . 9.3 . . 0.5 . . . . . . . . . . . 5060 1 63 3JHNHA . 1 1 81 81 LEU HA . . . . 1 1 81 81 LEU H . . . 8.0 . . 1.0 . . . . . . . . . . . 5060 1 64 3JHNHA . 1 1 82 82 GLU HA . . . . 1 1 82 82 GLU H . . . 9.0 . . 1.0 . . . . . . . . . . . 5060 1 65 3JHNHA . 1 1 83 83 ILE HA . . . . 1 1 83 83 ILE H . . . 9.5 . . 0.5 . . . . . . . . . . . 5060 1 66 3JHNHA . 1 1 84 84 GLU HA . . . . 1 1 84 84 GLU H . . . 8.6 . . 0.5 . . . . . . . . . . . 5060 1 67 3JHNHA . 1 1 85 85 GLU HA . . . . 1 1 85 85 GLU H . . . 8.0 . . 0.5 . . . . . . . . . . . 5060 1 68 3JHNHA . 1 1 86 86 VAL HA . . . . 1 1 86 86 VAL H . . . 9.5 . . 0.5 . . . . . . . . . . . 5060 1 69 3JHNHA . 1 1 87 87 GLY HA . . . . 1 1 87 87 GLY H . . . 9.0 . . 1.0 . . . . . . . . . . . 5060 1 70 3JHNHA . 1 1 89 89 SER HA . . . . 1 1 89 89 SER H . . . 7.3 . . 0.5 . . . . . . . . . . . 5060 1 71 3JHNHA . 1 1 90 90 GLU HA . . . . 1 1 90 90 GLU H . . . 6.5 . . 0.5 . . . . . . . . . . . 5060 1 72 3JHNHA . 1 1 91 91 TRP HA . . . . 1 1 91 91 TRP H . . . 9.1 . . 0.5 . . . . . . . . . . . 5060 1 73 3JHNHA . 1 1 92 92 LYS HA . . . . 1 1 92 92 LYS H . . . 9.1 . . 0.5 . . . . . . . . . . . 5060 1 74 3JHNHA . 1 1 93 93 ILE HA . . . . 1 1 93 93 ILE H . . . 8.8 . . 0.5 . . . . . . . . . . . 5060 1 75 3JHNHA . 1 1 94 94 TYR HA . . . . 1 1 94 94 TYR H . . . 9.3 . . 0.5 . . . . . . . . . . . 5060 1 76 3JHNHA . 1 1 95 95 ILE HA . . . . 1 1 95 95 ILE H . . . 8.7 . . 0.5 . . . . . . . . . . . 5060 1 77 3JHNHA . 1 1 96 96 LYS HA . . . . 1 1 96 96 LYS H . . . 9.2 . . 0.5 . . . . . . . . . . . 5060 1 78 3JHNHA . 1 1 97 97 VAL HA . . . . 1 1 97 97 VAL H . . . 5.8 . . 0.5 . . . . . . . . . . . 5060 1 79 3JHNHA . 1 1 98 98 LYS HA . . . . 1 1 98 98 LYS H . . . 6.0 . . 1.0 . . . . . . . . . . . 5060 1 stop_ save_