data_5116 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5116 _Entry.Title ; Solution Structure of Pyrobaculum Aerophilum DsrC/gamma subunit of dissimilatory sulfite reductase (reduced) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-08-17 _Entry.Accession_date 2001-08-17 _Entry.Last_release_date 2002-01-23 _Entry.Original_release_date 2002-01-23 _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 J. Cort . R. . 5116 2 M. Kennedy . A. . 5116 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5116 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 91 5116 '13C chemical shifts' 173 5116 '15N chemical shifts' 91 5116 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 . . 2002-01-23 2001-08-17 original author . 5116 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5115 'oxidized form' 5116 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5116 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11722571 _Citation.Full_citation . _Citation.Title ; Solution Structure of Pyrobaculum aerophilum DsrC, an archaeal homologue of the gamma subunit of dissimilatory sulfite reductase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 268 _Citation.Journal_issue 22 _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 5842 _Citation.Page_last 5850 _Citation.Year 2001 _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 J. Cort . R. . 5116 1 2 S.V. Mariappan . S. . 5116 1 3 C. Kim . . . 5116 1 4 M. Park . S. . 5116 1 5 T. Peat . S. . 5116 1 6 G. Waldo . S. . 5116 1 7 T. Terwilliger . C. . 5116 1 8 M. Kennedy . A. . 5116 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'orthogonal helical bundle' 5116 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DsrC _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DsrC _Assembly.Entry_ID 5116 _Assembly.ID 1 _Assembly.Name 'gamma subunit of dissimilatory siroheme-sulfite reductase' _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 5116 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 DsrC 1 $DsrC . . . native . . . . . 5116 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'gamma subunit of dissimilatory siroheme-sulfite reductase' system 5116 1 DsrC abbreviation 5116 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DsrC _Entity.Sf_category entity _Entity.Sf_framecode DsrC _Entity.Entry_ID 5116 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'gamma subunit of dissimilatory sulfite reductase' _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 ; MPVKCPGEYQVDGKKVILDE DCFMQNPEDWDEKVAEWLAR ELEGIQKMTEEHWKLVKYLR EYWETFGTCPPIKMVTKETG FSLEKIYQLFPSGPAHGACK VAGAPKPTGCVGSHHHHHH ; _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 119 _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 . _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 BMRB 5115 . DsrC . . . . . 100.00 119 100.00 100.00 3.63e-82 . . . . 5116 1 2 no PDB 1JI8 . "Solution Structure Of Pyrobaculum Aerophilum DsrcGAMMA Subunit Of Dissimilatory Sulfite Reductase" . . . . . 93.28 111 100.00 100.00 2.89e-75 . . . . 5116 1 3 no GB AAL64285 . "siroheme-sulfite reductase gamma subunit homolog [Pyrobaculum aerophilum str. IM2]" . . . . . 93.28 111 99.10 100.00 7.07e-75 . . . . 5116 1 4 no REF NP_560103 . "siroheme-sulfite reductase subunit gamma-like protein [Pyrobaculum aerophilum str. IM2]" . . . . . 93.28 111 99.10 100.00 7.07e-75 . . . . 5116 1 5 no REF WP_011008753 . "siroheme-sulfite reductase subunit gamma [Pyrobaculum aerophilum]" . . . . . 93.28 111 99.10 100.00 7.07e-75 . . . . 5116 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'gamma subunit of dissimilatory sulfite reductase' common 5116 1 DsrC abbreviation 5116 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5116 1 2 . PRO . 5116 1 3 . VAL . 5116 1 4 . LYS . 5116 1 5 . CYS . 5116 1 6 . PRO . 5116 1 7 . GLY . 5116 1 8 . GLU . 5116 1 9 . TYR . 5116 1 10 . GLN . 5116 1 11 . VAL . 5116 1 12 . ASP . 5116 1 13 . GLY . 5116 1 14 . LYS . 5116 1 15 . LYS . 5116 1 16 . VAL . 5116 1 17 . ILE . 5116 1 18 . LEU . 5116 1 19 . ASP . 5116 1 20 . GLU . 5116 1 21 . ASP . 5116 1 22 . CYS . 5116 1 23 . PHE . 5116 1 24 . MET . 5116 1 25 . GLN . 5116 1 26 . ASN . 5116 1 27 . PRO . 5116 1 28 . GLU . 5116 1 29 . ASP . 5116 1 30 . TRP . 5116 1 31 . ASP . 5116 1 32 . GLU . 5116 1 33 . LYS . 5116 1 34 . VAL . 5116 1 35 . ALA . 5116 1 36 . GLU . 5116 1 37 . TRP . 5116 1 38 . LEU . 5116 1 39 . ALA . 5116 1 40 . ARG . 5116 1 41 . GLU . 5116 1 42 . LEU . 5116 1 43 . GLU . 5116 1 44 . GLY . 5116 1 45 . ILE . 5116 1 46 . GLN . 5116 1 47 . LYS . 5116 1 48 . MET . 5116 1 49 . THR . 5116 1 50 . GLU . 5116 1 51 . GLU . 5116 1 52 . HIS . 5116 1 53 . TRP . 5116 1 54 . LYS . 5116 1 55 . LEU . 5116 1 56 . VAL . 5116 1 57 . LYS . 5116 1 58 . TYR . 5116 1 59 . LEU . 5116 1 60 . ARG . 5116 1 61 . GLU . 5116 1 62 . TYR . 5116 1 63 . TRP . 5116 1 64 . GLU . 5116 1 65 . THR . 5116 1 66 . PHE . 5116 1 67 . GLY . 5116 1 68 . THR . 5116 1 69 . CYS . 5116 1 70 . PRO . 5116 1 71 . PRO . 5116 1 72 . ILE . 5116 1 73 . LYS . 5116 1 74 . MET . 5116 1 75 . VAL . 5116 1 76 . THR . 5116 1 77 . LYS . 5116 1 78 . GLU . 5116 1 79 . THR . 5116 1 80 . GLY . 5116 1 81 . PHE . 5116 1 82 . SER . 5116 1 83 . LEU . 5116 1 84 . GLU . 5116 1 85 . LYS . 5116 1 86 . ILE . 5116 1 87 . TYR . 5116 1 88 . GLN . 5116 1 89 . LEU . 5116 1 90 . PHE . 5116 1 91 . PRO . 5116 1 92 . SER . 5116 1 93 . GLY . 5116 1 94 . PRO . 5116 1 95 . ALA . 5116 1 96 . HIS . 5116 1 97 . GLY . 5116 1 98 . ALA . 5116 1 99 . CYS . 5116 1 100 . LYS . 5116 1 101 . VAL . 5116 1 102 . ALA . 5116 1 103 . GLY . 5116 1 104 . ALA . 5116 1 105 . PRO . 5116 1 106 . LYS . 5116 1 107 . PRO . 5116 1 108 . THR . 5116 1 109 . GLY . 5116 1 110 . CYS . 5116 1 111 . VAL . 5116 1 112 . GLY . 5116 1 113 . SER . 5116 1 114 . HIS . 5116 1 115 . HIS . 5116 1 116 . HIS . 5116 1 117 . HIS . 5116 1 118 . HIS . 5116 1 119 . HIS . 5116 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5116 1 . PRO 2 2 5116 1 . VAL 3 3 5116 1 . LYS 4 4 5116 1 . CYS 5 5 5116 1 . PRO 6 6 5116 1 . GLY 7 7 5116 1 . GLU 8 8 5116 1 . TYR 9 9 5116 1 . GLN 10 10 5116 1 . VAL 11 11 5116 1 . ASP 12 12 5116 1 . GLY 13 13 5116 1 . LYS 14 14 5116 1 . LYS 15 15 5116 1 . VAL 16 16 5116 1 . ILE 17 17 5116 1 . LEU 18 18 5116 1 . ASP 19 19 5116 1 . GLU 20 20 5116 1 . ASP 21 21 5116 1 . CYS 22 22 5116 1 . PHE 23 23 5116 1 . MET 24 24 5116 1 . GLN 25 25 5116 1 . ASN 26 26 5116 1 . PRO 27 27 5116 1 . GLU 28 28 5116 1 . ASP 29 29 5116 1 . TRP 30 30 5116 1 . ASP 31 31 5116 1 . GLU 32 32 5116 1 . LYS 33 33 5116 1 . VAL 34 34 5116 1 . ALA 35 35 5116 1 . GLU 36 36 5116 1 . TRP 37 37 5116 1 . LEU 38 38 5116 1 . ALA 39 39 5116 1 . ARG 40 40 5116 1 . GLU 41 41 5116 1 . LEU 42 42 5116 1 . GLU 43 43 5116 1 . GLY 44 44 5116 1 . ILE 45 45 5116 1 . GLN 46 46 5116 1 . LYS 47 47 5116 1 . MET 48 48 5116 1 . THR 49 49 5116 1 . GLU 50 50 5116 1 . GLU 51 51 5116 1 . HIS 52 52 5116 1 . TRP 53 53 5116 1 . LYS 54 54 5116 1 . LEU 55 55 5116 1 . VAL 56 56 5116 1 . LYS 57 57 5116 1 . TYR 58 58 5116 1 . LEU 59 59 5116 1 . ARG 60 60 5116 1 . GLU 61 61 5116 1 . TYR 62 62 5116 1 . TRP 63 63 5116 1 . GLU 64 64 5116 1 . THR 65 65 5116 1 . PHE 66 66 5116 1 . GLY 67 67 5116 1 . THR 68 68 5116 1 . CYS 69 69 5116 1 . PRO 70 70 5116 1 . PRO 71 71 5116 1 . ILE 72 72 5116 1 . LYS 73 73 5116 1 . MET 74 74 5116 1 . VAL 75 75 5116 1 . THR 76 76 5116 1 . LYS 77 77 5116 1 . GLU 78 78 5116 1 . THR 79 79 5116 1 . GLY 80 80 5116 1 . PHE 81 81 5116 1 . SER 82 82 5116 1 . LEU 83 83 5116 1 . GLU 84 84 5116 1 . LYS 85 85 5116 1 . ILE 86 86 5116 1 . TYR 87 87 5116 1 . GLN 88 88 5116 1 . LEU 89 89 5116 1 . PHE 90 90 5116 1 . PRO 91 91 5116 1 . SER 92 92 5116 1 . GLY 93 93 5116 1 . PRO 94 94 5116 1 . ALA 95 95 5116 1 . HIS 96 96 5116 1 . GLY 97 97 5116 1 . ALA 98 98 5116 1 . CYS 99 99 5116 1 . LYS 100 100 5116 1 . VAL 101 101 5116 1 . ALA 102 102 5116 1 . GLY 103 103 5116 1 . ALA 104 104 5116 1 . PRO 105 105 5116 1 . LYS 106 106 5116 1 . PRO 107 107 5116 1 . THR 108 108 5116 1 . GLY 109 109 5116 1 . CYS 110 110 5116 1 . VAL 111 111 5116 1 . GLY 112 112 5116 1 . SER 113 113 5116 1 . HIS 114 114 5116 1 . HIS 115 115 5116 1 . HIS 116 116 5116 1 . HIS 117 117 5116 1 . HIS 118 118 5116 1 . HIS 119 119 5116 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 5116 _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 $DsrC . 13773 . . 'Pyrobaculum aerophilum' . . . Archaea . Pyrobaculum aerophilum . . . . . . . . . . . . . . . . dsrC . . . . 5116 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 5116 _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 $DsrC . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_DsrC_reduced _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_DsrC_reduced _Sample.Entry_ID 5116 _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 'gamma subunit of dissimilatory sulfite reductase' '[U-99% 13C; U-99% 15N]' . . 1 $DsrC . . . 1.5 2.0 mM . . . . 5116 1 2 DTT . . . . . . . 10 . . mM . . . . 5116 1 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 5116 1 4 'sodium chloride' . . . . . . . 100 . . mM . . . . 5116 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5116 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 0.1 na 5116 1 temperature 298 1 K 5116 1 'ionic strength' 0.125 . M 5116 1 pressure 1 . atm 5116 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5116 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 7.0 0.1 na 5116 2 temperature 298 1 K 5116 2 'ionic strength' 0.125 . M 5116 2 pressure 1 . atm 5116 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5116 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.84 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5116 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5116 _Software.ID 2 _Software.Name FELIX _Software.Version 98 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5116 2 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5116 _Software.ID 3 _Software.Name VNMR _Software.Version . _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5116 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5116 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5116 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5116 _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_1 Varian INOVA . 750 . . . 5116 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 5116 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 5116 _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 '4D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 2 '3D 13C,15N-simultaneous NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 4 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 5 1H-15N . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 6 'HSQC D2O exchange' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 7 CBCACONNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 8 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 9 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 10 HCC-TOCSY-NNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 11 CCC-TOCSY-NNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 12 CBCACOCAHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 1 13 13C-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5116 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 5116 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '4D 13C-separated 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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5116 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C,15N-simultaneous 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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5116 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated 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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5116 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5116 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 1H-15N _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 5116 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'HSQC D2O exchange' _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 5116 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name CBCACONNH _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 5116 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5116 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HCCH-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 5116 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HCC-TOCSY-NNH _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 5116 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name CCC-TOCSY-NNH _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_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5116 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name CBCACOCAHA _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_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5116 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name 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 5116 _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 . . . . . . . . . 5116 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5116 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5116 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5116 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . _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 '4D 13C-separated NOESY' 1 $13C-15N_DsrC_reduced . 5116 1 2 '3D 13C,15N-simultaneous NOESY' 1 $13C-15N_DsrC_reduced . 5116 1 3 '3D 15N-separated NOESY' 1 $13C-15N_DsrC_reduced . 5116 1 4 HNHA 1 $13C-15N_DsrC_reduced . 5116 1 5 1H-15N 1 $13C-15N_DsrC_reduced . 5116 1 6 'HSQC D2O exchange' 1 $13C-15N_DsrC_reduced . 5116 1 7 CBCACONNH 1 $13C-15N_DsrC_reduced . 5116 1 8 HNCACB 1 $13C-15N_DsrC_reduced . 5116 1 9 HCCH-TOCSY 1 $13C-15N_DsrC_reduced . 5116 1 10 HCC-TOCSY-NNH 1 $13C-15N_DsrC_reduced . 5116 1 11 CCC-TOCSY-NNH 1 $13C-15N_DsrC_reduced . 5116 1 12 CBCACOCAHA 1 $13C-15N_DsrC_reduced . 5116 1 13 13C-HSQC 1 $13C-15N_DsrC_reduced . 5116 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 VAL CA C 13 61.8 0.1 . 1 . . . . . . . . 5116 1 2 . 1 1 3 3 VAL CB C 13 33.6 0.1 . 1 . . . . . . . . 5116 1 3 . 1 1 4 4 LYS H H 1 7.82 0.01 . 1 . . . . . . . . 5116 1 4 . 1 1 4 4 LYS CA C 13 55.5 0.1 . 1 . . . . . . . . 5116 1 5 . 1 1 4 4 LYS CB C 13 34.0 0.1 . 1 . . . . . . . . 5116 1 6 . 1 1 4 4 LYS N N 15 123.4 0.1 . 1 . . . . . . . . 5116 1 7 . 1 1 5 5 CYS H H 1 8.68 0.01 . 1 . . . . . . . . 5116 1 8 . 1 1 5 5 CYS N N 15 122.4 0.1 . 1 . . . . . . . . 5116 1 9 . 1 1 6 6 PRO CA C 13 63.2 0.1 . 1 . . . . . . . . 5116 1 10 . 1 1 6 6 PRO CB C 13 36.4 0.1 . 1 . . . . . . . . 5116 1 11 . 1 1 7 7 GLY H H 1 8.30 0.01 . 1 . . . . . . . . 5116 1 12 . 1 1 7 7 GLY CA C 13 46.3 0.1 . 1 . . . . . . . . 5116 1 13 . 1 1 7 7 GLY N N 15 104.6 0.1 . 1 . . . . . . . . 5116 1 14 . 1 1 8 8 GLU H H 1 7.80 0.01 . 1 . . . . . . . . 5116 1 15 . 1 1 8 8 GLU CA C 13 54.8 0.1 . 1 . . . . . . . . 5116 1 16 . 1 1 8 8 GLU CB C 13 32.4 0.1 . 1 . . . . . . . . 5116 1 17 . 1 1 8 8 GLU N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 18 . 1 1 9 9 TYR H H 1 9.03 0.01 . 1 . . . . . . . . 5116 1 19 . 1 1 9 9 TYR CA C 13 57.5 0.1 . 1 . . . . . . . . 5116 1 20 . 1 1 9 9 TYR CB C 13 43.2 0.1 . 1 . . . . . . . . 5116 1 21 . 1 1 9 9 TYR N N 15 123.9 0.1 . 1 . . . . . . . . 5116 1 22 . 1 1 10 10 GLN H H 1 8.51 0.01 . 1 . . . . . . . . 5116 1 23 . 1 1 10 10 GLN CA C 13 54.8 0.1 . 1 . . . . . . . . 5116 1 24 . 1 1 10 10 GLN CB C 13 30.3 0.1 . 1 . . . . . . . . 5116 1 25 . 1 1 10 10 GLN N N 15 121.4 0.1 . 1 . . . . . . . . 5116 1 26 . 1 1 11 11 VAL H H 1 8.90 0.01 . 1 . . . . . . . . 5116 1 27 . 1 1 11 11 VAL N N 15 127.0 0.1 . 1 . . . . . . . . 5116 1 28 . 1 1 12 12 ASP H H 1 8.97 0.01 . 1 . . . . . . . . 5116 1 29 . 1 1 12 12 ASP CA C 13 55.7 0.1 . 1 . . . . . . . . 5116 1 30 . 1 1 12 12 ASP CB C 13 40.6 0.1 . 1 . . . . . . . . 5116 1 31 . 1 1 12 12 ASP N N 15 127.7 0.1 . 1 . . . . . . . . 5116 1 32 . 1 1 13 13 GLY H H 1 8.30 0.01 . 1 . . . . . . . . 5116 1 33 . 1 1 13 13 GLY CA C 13 45.3 0.1 . 1 . . . . . . . . 5116 1 34 . 1 1 13 13 GLY N N 15 104.5 0.1 . 1 . . . . . . . . 5116 1 35 . 1 1 14 14 LYS H H 1 7.92 0.01 . 1 . . . . . . . . 5116 1 36 . 1 1 14 14 LYS CA C 13 54.5 0.1 . 1 . . . . . . . . 5116 1 37 . 1 1 14 14 LYS CB C 13 32.7 0.1 . 1 . . . . . . . . 5116 1 38 . 1 1 14 14 LYS N N 15 121.7 0.1 . 1 . . . . . . . . 5116 1 39 . 1 1 15 15 LYS H H 1 8.29 0.01 . 1 . . . . . . . . 5116 1 40 . 1 1 15 15 LYS CA C 13 55.8 0.1 . 1 . . . . . . . . 5116 1 41 . 1 1 15 15 LYS CB C 13 32.9 0.1 . 1 . . . . . . . . 5116 1 42 . 1 1 15 15 LYS N N 15 123.7 0.1 . 1 . . . . . . . . 5116 1 43 . 1 1 16 16 VAL H H 1 8.94 0.01 . 1 . . . . . . . . 5116 1 44 . 1 1 16 16 VAL CA C 13 62.3 0.1 . 1 . . . . . . . . 5116 1 45 . 1 1 16 16 VAL CB C 13 34.3 0.1 . 1 . . . . . . . . 5116 1 46 . 1 1 16 16 VAL N N 15 126.2 0.1 . 1 . . . . . . . . 5116 1 47 . 1 1 17 17 ILE H H 1 8.55 0.01 . 1 . . . . . . . . 5116 1 48 . 1 1 17 17 ILE CA C 13 60.5 0.1 . 1 . . . . . . . . 5116 1 49 . 1 1 17 17 ILE CB C 13 39.1 0.1 . 1 . . . . . . . . 5116 1 50 . 1 1 17 17 ILE N N 15 128.3 0.1 . 1 . . . . . . . . 5116 1 51 . 1 1 18 18 LEU H H 1 9.31 0.01 . 1 . . . . . . . . 5116 1 52 . 1 1 18 18 LEU CA C 13 52.9 0.1 . 1 . . . . . . . . 5116 1 53 . 1 1 18 18 LEU CB C 13 44.7 0.1 . 1 . . . . . . . . 5116 1 54 . 1 1 18 18 LEU N N 15 126.5 0.1 . 1 . . . . . . . . 5116 1 55 . 1 1 19 19 ASP H H 1 9.18 0.01 . 1 . . . . . . . . 5116 1 56 . 1 1 19 19 ASP CA C 13 52.7 0.1 . 1 . . . . . . . . 5116 1 57 . 1 1 19 19 ASP CB C 13 41.5 0.1 . 1 . . . . . . . . 5116 1 58 . 1 1 19 19 ASP N N 15 123.0 0.1 . 1 . . . . . . . . 5116 1 59 . 1 1 20 20 GLU H H 1 9.25 0.01 . 1 . . . . . . . . 5116 1 60 . 1 1 20 20 GLU CA C 13 59.5 0.1 . 1 . . . . . . . . 5116 1 61 . 1 1 20 20 GLU CB C 13 29.1 0.1 . 1 . . . . . . . . 5116 1 62 . 1 1 20 20 GLU N N 15 116.5 0.1 . 1 . . . . . . . . 5116 1 63 . 1 1 21 21 ASP H H 1 8.26 0.01 . 1 . . . . . . . . 5116 1 64 . 1 1 21 21 ASP CA C 13 54.4 0.1 . 1 . . . . . . . . 5116 1 65 . 1 1 21 21 ASP CB C 13 43.1 0.1 . 1 . . . . . . . . 5116 1 66 . 1 1 21 21 ASP N N 15 119.4 0.1 . 1 . . . . . . . . 5116 1 67 . 1 1 22 22 CYS H H 1 8.26 0.01 . 1 . . . . . . . . 5116 1 68 . 1 1 22 22 CYS CA C 13 55.0 0.1 . 1 . . . . . . . . 5116 1 69 . 1 1 22 22 CYS CB C 13 38.1 0.1 . 1 . . . . . . . . 5116 1 70 . 1 1 22 22 CYS N N 15 110.3 0.1 . 1 . . . . . . . . 5116 1 71 . 1 1 23 23 PHE H H 1 8.47 0.01 . 1 . . . . . . . . 5116 1 72 . 1 1 23 23 PHE N N 15 114.4 0.1 . 1 . . . . . . . . 5116 1 73 . 1 1 24 24 MET CA C 13 58.0 0.1 . 1 . . . . . . . . 5116 1 74 . 1 1 24 24 MET CB C 13 34.1 0.1 . 1 . . . . . . . . 5116 1 75 . 1 1 25 25 GLN H H 1 9.52 0.01 . 1 . . . . . . . . 5116 1 76 . 1 1 25 25 GLN CA C 13 55.6 0.1 . 1 . . . . . . . . 5116 1 77 . 1 1 25 25 GLN CB C 13 30.6 0.1 . 1 . . . . . . . . 5116 1 78 . 1 1 25 25 GLN N N 15 121.2 0.1 . 1 . . . . . . . . 5116 1 79 . 1 1 26 26 ASN H H 1 9.04 0.01 . 1 . . . . . . . . 5116 1 80 . 1 1 26 26 ASN N N 15 116.7 0.1 . 1 . . . . . . . . 5116 1 81 . 1 1 27 27 PRO CA C 13 65.1 0.1 . 1 . . . . . . . . 5116 1 82 . 1 1 27 27 PRO CB C 13 32.4 0.1 . 1 . . . . . . . . 5116 1 83 . 1 1 28 28 GLU H H 1 10.40 0.01 . 1 . . . . . . . . 5116 1 84 . 1 1 28 28 GLU CA C 13 58.8 0.1 . 1 . . . . . . . . 5116 1 85 . 1 1 28 28 GLU CB C 13 28.1 0.1 . 1 . . . . . . . . 5116 1 86 . 1 1 28 28 GLU N N 15 122.1 0.1 . 1 . . . . . . . . 5116 1 87 . 1 1 29 29 ASP H H 1 8.19 0.01 . 1 . . . . . . . . 5116 1 88 . 1 1 29 29 ASP CA C 13 55.0 0.1 . 1 . . . . . . . . 5116 1 89 . 1 1 29 29 ASP CB C 13 41.1 0.1 . 1 . . . . . . . . 5116 1 90 . 1 1 29 29 ASP N N 15 120.3 0.1 . 1 . . . . . . . . 5116 1 91 . 1 1 30 30 TRP H H 1 7.54 0.01 . 1 . . . . . . . . 5116 1 92 . 1 1 30 30 TRP CA C 13 60.9 0.1 . 1 . . . . . . . . 5116 1 93 . 1 1 30 30 TRP CB C 13 30.7 0.1 . 1 . . . . . . . . 5116 1 94 . 1 1 30 30 TRP N N 15 120.1 0.1 . 1 . . . . . . . . 5116 1 95 . 1 1 31 31 ASP H H 1 6.45 0.01 . 1 . . . . . . . . 5116 1 96 . 1 1 31 31 ASP CA C 13 53.7 0.1 . 1 . . . . . . . . 5116 1 97 . 1 1 31 31 ASP CB C 13 41.4 0.1 . 1 . . . . . . . . 5116 1 98 . 1 1 31 31 ASP N N 15 122.3 0.1 . 1 . . . . . . . . 5116 1 99 . 1 1 32 32 GLU H H 1 8.72 0.01 . 1 . . . . . . . . 5116 1 100 . 1 1 32 32 GLU CA C 13 60.7 0.1 . 1 . . . . . . . . 5116 1 101 . 1 1 32 32 GLU CB C 13 29.0 0.1 . 1 . . . . . . . . 5116 1 102 . 1 1 32 32 GLU N N 15 114.9 0.1 . 1 . . . . . . . . 5116 1 103 . 1 1 33 33 LYS H H 1 7.89 0.01 . 1 . . . . . . . . 5116 1 104 . 1 1 33 33 LYS CA C 13 58.9 0.1 . 1 . . . . . . . . 5116 1 105 . 1 1 33 33 LYS CB C 13 31.1 0.1 . 1 . . . . . . . . 5116 1 106 . 1 1 33 33 LYS N N 15 120.4 0.1 . 1 . . . . . . . . 5116 1 107 . 1 1 34 34 VAL H H 1 8.29 0.01 . 1 . . . . . . . . 5116 1 108 . 1 1 34 34 VAL CA C 13 66.9 0.1 . 1 . . . . . . . . 5116 1 109 . 1 1 34 34 VAL CB C 13 32.3 0.1 . 1 . . . . . . . . 5116 1 110 . 1 1 34 34 VAL N N 15 123.5 0.1 . 1 . . . . . . . . 5116 1 111 . 1 1 35 35 ALA H H 1 8.06 0.01 . 1 . . . . . . . . 5116 1 112 . 1 1 35 35 ALA CA C 13 55.8 0.1 . 1 . . . . . . . . 5116 1 113 . 1 1 35 35 ALA CB C 13 19.3 0.1 . 1 . . . . . . . . 5116 1 114 . 1 1 35 35 ALA N N 15 121.6 0.1 . 1 . . . . . . . . 5116 1 115 . 1 1 36 36 GLU H H 1 7.86 0.01 . 1 . . . . . . . . 5116 1 116 . 1 1 36 36 GLU CA C 13 60.3 0.1 . 1 . . . . . . . . 5116 1 117 . 1 1 36 36 GLU CB C 13 30.3 0.1 . 1 . . . . . . . . 5116 1 118 . 1 1 36 36 GLU N N 15 115.2 0.1 . 1 . . . . . . . . 5116 1 119 . 1 1 37 37 TRP H H 1 7.83 0.01 . 1 . . . . . . . . 5116 1 120 . 1 1 37 37 TRP CA C 13 62.6 0.1 . 1 . . . . . . . . 5116 1 121 . 1 1 37 37 TRP CB C 13 30.0 0.1 . 1 . . . . . . . . 5116 1 122 . 1 1 37 37 TRP N N 15 122.6 0.1 . 1 . . . . . . . . 5116 1 123 . 1 1 38 38 LEU H H 1 9.44 0.01 . 1 . . . . . . . . 5116 1 124 . 1 1 38 38 LEU CA C 13 58.1 0.1 . 1 . . . . . . . . 5116 1 125 . 1 1 38 38 LEU CB C 13 43.3 0.1 . 1 . . . . . . . . 5116 1 126 . 1 1 38 38 LEU N N 15 120.0 0.1 . 1 . . . . . . . . 5116 1 127 . 1 1 39 39 ALA H H 1 8.97 0.01 . 1 . . . . . . . . 5116 1 128 . 1 1 39 39 ALA CA C 13 55.3 0.1 . 1 . . . . . . . . 5116 1 129 . 1 1 39 39 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 5116 1 130 . 1 1 39 39 ALA N N 15 120.0 0.1 . 1 . . . . . . . . 5116 1 131 . 1 1 40 40 ARG H H 1 7.78 0.01 . 1 . . . . . . . . 5116 1 132 . 1 1 40 40 ARG CA C 13 59.4 0.1 . 1 . . . . . . . . 5116 1 133 . 1 1 40 40 ARG CB C 13 31.1 0.1 . 1 . . . . . . . . 5116 1 134 . 1 1 40 40 ARG N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 135 . 1 1 41 41 GLU H H 1 8.76 0.01 . 1 . . . . . . . . 5116 1 136 . 1 1 41 41 GLU CA C 13 57.5 0.1 . 1 . . . . . . . . 5116 1 137 . 1 1 41 41 GLU CB C 13 28.7 0.1 . 1 . . . . . . . . 5116 1 138 . 1 1 41 41 GLU N N 15 116.3 0.1 . 1 . . . . . . . . 5116 1 139 . 1 1 42 42 LEU H H 1 8.05 0.01 . 1 . . . . . . . . 5116 1 140 . 1 1 42 42 LEU CA C 13 55.4 0.1 . 1 . . . . . . . . 5116 1 141 . 1 1 42 42 LEU CB C 13 41.2 0.1 . 1 . . . . . . . . 5116 1 142 . 1 1 42 42 LEU N N 15 114.0 0.1 . 1 . . . . . . . . 5116 1 143 . 1 1 43 43 GLU H H 1 6.44 0.01 . 1 . . . . . . . . 5116 1 144 . 1 1 43 43 GLU CA C 13 54.8 0.1 . 1 . . . . . . . . 5116 1 145 . 1 1 43 43 GLU CB C 13 33.5 0.1 . 1 . . . . . . . . 5116 1 146 . 1 1 43 43 GLU N N 15 114.6 0.1 . 1 . . . . . . . . 5116 1 147 . 1 1 44 44 GLY H H 1 7.05 0.01 . 1 . . . . . . . . 5116 1 148 . 1 1 44 44 GLY CA C 13 46.5 0.1 . 1 . . . . . . . . 5116 1 149 . 1 1 44 44 GLY N N 15 108.4 0.1 . 1 . . . . . . . . 5116 1 150 . 1 1 45 45 ILE H H 1 7.99 0.01 . 1 . . . . . . . . 5116 1 151 . 1 1 45 45 ILE CA C 13 60.2 0.1 . 1 . . . . . . . . 5116 1 152 . 1 1 45 45 ILE CB C 13 37.5 0.1 . 1 . . . . . . . . 5116 1 153 . 1 1 45 45 ILE N N 15 123.0 0.1 . 1 . . . . . . . . 5116 1 154 . 1 1 46 46 GLN H H 1 8.54 0.01 . 1 . . . . . . . . 5116 1 155 . 1 1 46 46 GLN CA C 13 57.8 0.1 . 1 . . . . . . . . 5116 1 156 . 1 1 46 46 GLN CB C 13 28.2 0.1 . 1 . . . . . . . . 5116 1 157 . 1 1 46 46 GLN N N 15 127.6 0.1 . 1 . . . . . . . . 5116 1 158 . 1 1 47 47 LYS H H 1 7.20 0.01 . 1 . . . . . . . . 5116 1 159 . 1 1 47 47 LYS CA C 13 55.0 0.1 . 1 . . . . . . . . 5116 1 160 . 1 1 47 47 LYS CB C 13 34.4 0.1 . 1 . . . . . . . . 5116 1 161 . 1 1 47 47 LYS N N 15 117.1 0.1 . 1 . . . . . . . . 5116 1 162 . 1 1 48 48 MET H H 1 9.29 0.01 . 1 . . . . . . . . 5116 1 163 . 1 1 48 48 MET CA C 13 56.4 0.1 . 1 . . . . . . . . 5116 1 164 . 1 1 48 48 MET CB C 13 33.4 0.1 . 1 . . . . . . . . 5116 1 165 . 1 1 48 48 MET N N 15 127.6 0.1 . 1 . . . . . . . . 5116 1 166 . 1 1 49 49 THR H H 1 9.36 0.01 . 1 . . . . . . . . 5116 1 167 . 1 1 49 49 THR N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 168 . 1 1 50 50 GLU CA C 13 60.3 0.1 . 1 . . . . . . . . 5116 1 169 . 1 1 50 50 GLU CB C 13 29.3 0.1 . 1 . . . . . . . . 5116 1 170 . 1 1 51 51 GLU H H 1 8.08 0.01 . 1 . . . . . . . . 5116 1 171 . 1 1 51 51 GLU CA C 13 60.1 0.1 . 1 . . . . . . . . 5116 1 172 . 1 1 51 51 GLU CB C 13 30.9 0.1 . 1 . . . . . . . . 5116 1 173 . 1 1 51 51 GLU N N 15 117.8 0.1 . 1 . . . . . . . . 5116 1 174 . 1 1 52 52 HIS H H 1 7.23 0.01 . 1 . . . . . . . . 5116 1 175 . 1 1 52 52 HIS CA C 13 63.5 0.1 . 1 . . . . . . . . 5116 1 176 . 1 1 52 52 HIS CB C 13 31.7 0.1 . 1 . . . . . . . . 5116 1 177 . 1 1 52 52 HIS N N 15 116.0 0.1 . 1 . . . . . . . . 5116 1 178 . 1 1 53 53 TRP H H 1 8.46 0.01 . 1 . . . . . . . . 5116 1 179 . 1 1 53 53 TRP CA C 13 60.3 0.1 . 1 . . . . . . . . 5116 1 180 . 1 1 53 53 TRP CB C 13 30.3 0.1 . 1 . . . . . . . . 5116 1 181 . 1 1 53 53 TRP N N 15 116.7 0.1 . 1 . . . . . . . . 5116 1 182 . 1 1 54 54 LYS H H 1 8.58 0.01 . 1 . . . . . . . . 5116 1 183 . 1 1 54 54 LYS CA C 13 60.1 0.1 . 1 . . . . . . . . 5116 1 184 . 1 1 54 54 LYS CB C 13 32.9 0.1 . 1 . . . . . . . . 5116 1 185 . 1 1 54 54 LYS N N 15 120.9 0.1 . 1 . . . . . . . . 5116 1 186 . 1 1 55 55 LEU H H 1 7.63 0.01 . 1 . . . . . . . . 5116 1 187 . 1 1 55 55 LEU CA C 13 58.1 0.1 . 1 . . . . . . . . 5116 1 188 . 1 1 55 55 LEU CB C 13 42.1 0.1 . 1 . . . . . . . . 5116 1 189 . 1 1 55 55 LEU N N 15 117.7 0.1 . 1 . . . . . . . . 5116 1 190 . 1 1 56 56 VAL H H 1 8.69 0.01 . 1 . . . . . . . . 5116 1 191 . 1 1 56 56 VAL CA C 13 67.7 0.1 . 1 . . . . . . . . 5116 1 192 . 1 1 56 56 VAL CB C 13 32.2 0.1 . 1 . . . . . . . . 5116 1 193 . 1 1 56 56 VAL N N 15 118.5 0.1 . 1 . . . . . . . . 5116 1 194 . 1 1 57 57 LYS H H 1 9.42 0.01 . 1 . . . . . . . . 5116 1 195 . 1 1 57 57 LYS CA C 13 60.5 0.1 . 1 . . . . . . . . 5116 1 196 . 1 1 57 57 LYS CB C 13 32.1 0.1 . 1 . . . . . . . . 5116 1 197 . 1 1 57 57 LYS N N 15 118.0 0.1 . 1 . . . . . . . . 5116 1 198 . 1 1 58 58 TYR H H 1 7.54 0.01 . 1 . . . . . . . . 5116 1 199 . 1 1 58 58 TYR CA C 13 61.9 0.1 . 1 . . . . . . . . 5116 1 200 . 1 1 58 58 TYR CB C 13 38.5 0.1 . 1 . . . . . . . . 5116 1 201 . 1 1 58 58 TYR N N 15 120.0 0.1 . 1 . . . . . . . . 5116 1 202 . 1 1 59 59 LEU H H 1 8.17 0.01 . 1 . . . . . . . . 5116 1 203 . 1 1 59 59 LEU CA C 13 57.8 0.1 . 1 . . . . . . . . 5116 1 204 . 1 1 59 59 LEU CB C 13 41.5 0.1 . 1 . . . . . . . . 5116 1 205 . 1 1 59 59 LEU N N 15 118.8 0.1 . 1 . . . . . . . . 5116 1 206 . 1 1 60 60 ARG H H 1 8.94 0.01 . 1 . . . . . . . . 5116 1 207 . 1 1 60 60 ARG CA C 13 58.0 0.1 . 1 . . . . . . . . 5116 1 208 . 1 1 60 60 ARG CB C 13 29.2 0.1 . 1 . . . . . . . . 5116 1 209 . 1 1 60 60 ARG N N 15 118.8 0.1 . 1 . . . . . . . . 5116 1 210 . 1 1 61 61 GLU H H 1 8.18 0.01 . 1 . . . . . . . . 5116 1 211 . 1 1 61 61 GLU CA C 13 59.4 0.1 . 1 . . . . . . . . 5116 1 212 . 1 1 61 61 GLU CB C 13 29.4 0.1 . 1 . . . . . . . . 5116 1 213 . 1 1 61 61 GLU N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 214 . 1 1 62 62 TYR H H 1 8.21 0.01 . 1 . . . . . . . . 5116 1 215 . 1 1 62 62 TYR CA C 13 62.6 0.1 . 1 . . . . . . . . 5116 1 216 . 1 1 62 62 TYR CB C 13 38.7 0.1 . 1 . . . . . . . . 5116 1 217 . 1 1 62 62 TYR N N 15 123.2 0.1 . 1 . . . . . . . . 5116 1 218 . 1 1 63 63 TRP H H 1 8.79 0.01 . 1 . . . . . . . . 5116 1 219 . 1 1 63 63 TRP CA C 13 62.5 0.1 . 1 . . . . . . . . 5116 1 220 . 1 1 63 63 TRP CB C 13 27.9 0.1 . 1 . . . . . . . . 5116 1 221 . 1 1 63 63 TRP N N 15 121.6 0.1 . 1 . . . . . . . . 5116 1 222 . 1 1 64 64 GLU H H 1 9.09 0.01 . 1 . . . . . . . . 5116 1 223 . 1 1 64 64 GLU CA C 13 59.7 0.1 . 1 . . . . . . . . 5116 1 224 . 1 1 64 64 GLU CB C 13 29.9 0.1 . 1 . . . . . . . . 5116 1 225 . 1 1 64 64 GLU N N 15 119.7 0.1 . 1 . . . . . . . . 5116 1 226 . 1 1 65 65 THR H H 1 7.60 0.01 . 1 . . . . . . . . 5116 1 227 . 1 1 65 65 THR CA C 13 65.7 0.1 . 1 . . . . . . . . 5116 1 228 . 1 1 65 65 THR CB C 13 69.2 0.1 . 1 . . . . . . . . 5116 1 229 . 1 1 65 65 THR N N 15 114.0 0.1 . 1 . . . . . . . . 5116 1 230 . 1 1 66 66 PHE H H 1 8.47 0.01 . 1 . . . . . . . . 5116 1 231 . 1 1 66 66 PHE CA C 13 59.3 0.1 . 1 . . . . . . . . 5116 1 232 . 1 1 66 66 PHE CB C 13 40.6 0.1 . 1 . . . . . . . . 5116 1 233 . 1 1 66 66 PHE N N 15 116.9 0.1 . 1 . . . . . . . . 5116 1 234 . 1 1 67 67 GLY H H 1 8.45 0.01 . 1 . . . . . . . . 5116 1 235 . 1 1 67 67 GLY CA C 13 45.8 0.1 . 1 . . . . . . . . 5116 1 236 . 1 1 67 67 GLY N N 15 109.9 0.1 . 1 . . . . . . . . 5116 1 237 . 1 1 68 68 THR H H 1 7.23 0.01 . 1 . . . . . . . . 5116 1 238 . 1 1 68 68 THR CA C 13 59.1 0.1 . 1 . . . . . . . . 5116 1 239 . 1 1 68 68 THR CB C 13 70.2 0.1 . 1 . . . . . . . . 5116 1 240 . 1 1 68 68 THR N N 15 110.2 0.1 . 1 . . . . . . . . 5116 1 241 . 1 1 69 69 CYS H H 1 8.36 0.01 . 1 . . . . . . . . 5116 1 242 . 1 1 69 69 CYS N N 15 118.3 0.1 . 1 . . . . . . . . 5116 1 243 . 1 1 73 73 LYS CA C 13 59.5 0.1 . 1 . . . . . . . . 5116 1 244 . 1 1 73 73 LYS CB C 13 32.2 0.1 . 1 . . . . . . . . 5116 1 245 . 1 1 74 74 MET H H 1 7.09 0.01 . 1 . . . . . . . . 5116 1 246 . 1 1 74 74 MET CA C 13 57.8 0.1 . 1 . . . . . . . . 5116 1 247 . 1 1 74 74 MET CB C 13 32.6 0.1 . 1 . . . . . . . . 5116 1 248 . 1 1 74 74 MET N N 15 118.0 0.1 . 1 . . . . . . . . 5116 1 249 . 1 1 75 75 VAL H H 1 7.66 0.01 . 1 . . . . . . . . 5116 1 250 . 1 1 75 75 VAL CA C 13 66.2 0.1 . 1 . . . . . . . . 5116 1 251 . 1 1 75 75 VAL CB C 13 31.8 0.1 . 1 . . . . . . . . 5116 1 252 . 1 1 75 75 VAL N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 253 . 1 1 76 76 THR H H 1 8.71 0.01 . 1 . . . . . . . . 5116 1 254 . 1 1 76 76 THR CA C 13 65.6 0.1 . 1 . . . . . . . . 5116 1 255 . 1 1 76 76 THR CB C 13 68.8 0.1 . 1 . . . . . . . . 5116 1 256 . 1 1 76 76 THR N N 15 117.4 0.1 . 1 . . . . . . . . 5116 1 257 . 1 1 77 77 LYS H H 1 7.38 0.01 . 1 . . . . . . . . 5116 1 258 . 1 1 77 77 LYS CA C 13 59.6 0.1 . 1 . . . . . . . . 5116 1 259 . 1 1 77 77 LYS CB C 13 32.8 0.1 . 1 . . . . . . . . 5116 1 260 . 1 1 77 77 LYS N N 15 123.0 0.1 . 1 . . . . . . . . 5116 1 261 . 1 1 78 78 GLU H H 1 8.28 0.01 . 1 . . . . . . . . 5116 1 262 . 1 1 78 78 GLU CA C 13 58.7 0.1 . 1 . . . . . . . . 5116 1 263 . 1 1 78 78 GLU CB C 13 29.9 0.1 . 1 . . . . . . . . 5116 1 264 . 1 1 78 78 GLU N N 15 114.8 0.1 . 1 . . . . . . . . 5116 1 265 . 1 1 79 79 THR H H 1 7.72 0.01 . 1 . . . . . . . . 5116 1 266 . 1 1 79 79 THR CA C 13 62.4 0.1 . 1 . . . . . . . . 5116 1 267 . 1 1 79 79 THR CB C 13 71.4 0.1 . 1 . . . . . . . . 5116 1 268 . 1 1 79 79 THR N N 15 105.6 0.1 . 1 . . . . . . . . 5116 1 269 . 1 1 80 80 GLY H H 1 7.40 0.01 . 1 . . . . . . . . 5116 1 270 . 1 1 80 80 GLY CA C 13 45.3 0.1 . 1 . . . . . . . . 5116 1 271 . 1 1 80 80 GLY N N 15 109.0 0.1 . 1 . . . . . . . . 5116 1 272 . 1 1 81 81 PHE H H 1 7.70 0.01 . 1 . . . . . . . . 5116 1 273 . 1 1 81 81 PHE CA C 13 54.2 0.1 . 1 . . . . . . . . 5116 1 274 . 1 1 81 81 PHE CB C 13 38.3 0.1 . 1 . . . . . . . . 5116 1 275 . 1 1 81 81 PHE N N 15 120.4 0.1 . 1 . . . . . . . . 5116 1 276 . 1 1 82 82 SER H H 1 8.43 0.01 . 1 . . . . . . . . 5116 1 277 . 1 1 82 82 SER CA C 13 56.7 0.1 . 1 . . . . . . . . 5116 1 278 . 1 1 82 82 SER CB C 13 65.2 0.1 . 1 . . . . . . . . 5116 1 279 . 1 1 82 82 SER N N 15 118.5 0.1 . 1 . . . . . . . . 5116 1 280 . 1 1 83 83 LEU H H 1 8.96 0.01 . 1 . . . . . . . . 5116 1 281 . 1 1 83 83 LEU CA C 13 58.7 0.1 . 1 . . . . . . . . 5116 1 282 . 1 1 83 83 LEU CB C 13 42.0 0.1 . 1 . . . . . . . . 5116 1 283 . 1 1 83 83 LEU N N 15 121.9 0.1 . 1 . . . . . . . . 5116 1 284 . 1 1 84 84 GLU H H 1 8.61 0.01 . 1 . . . . . . . . 5116 1 285 . 1 1 84 84 GLU CA C 13 60.3 0.1 . 1 . . . . . . . . 5116 1 286 . 1 1 84 84 GLU CB C 13 29.1 0.1 . 1 . . . . . . . . 5116 1 287 . 1 1 84 84 GLU N N 15 116.8 0.1 . 1 . . . . . . . . 5116 1 288 . 1 1 85 85 LYS H H 1 7.85 0.01 . 1 . . . . . . . . 5116 1 289 . 1 1 85 85 LYS CA C 13 57.8 0.1 . 1 . . . . . . . . 5116 1 290 . 1 1 85 85 LYS CB C 13 31.5 0.1 . 1 . . . . . . . . 5116 1 291 . 1 1 85 85 LYS N N 15 122.4 0.1 . 1 . . . . . . . . 5116 1 292 . 1 1 86 86 ILE H H 1 8.54 0.01 . 1 . . . . . . . . 5116 1 293 . 1 1 86 86 ILE CA C 13 67.4 0.1 . 1 . . . . . . . . 5116 1 294 . 1 1 86 86 ILE CB C 13 37.0 0.1 . 1 . . . . . . . . 5116 1 295 . 1 1 86 86 ILE N N 15 120.0 0.1 . 1 . . . . . . . . 5116 1 296 . 1 1 87 87 TYR H H 1 7.91 0.01 . 1 . . . . . . . . 5116 1 297 . 1 1 87 87 TYR CA C 13 61.8 0.1 . 1 . . . . . . . . 5116 1 298 . 1 1 87 87 TYR CB C 13 39.1 0.1 . 1 . . . . . . . . 5116 1 299 . 1 1 87 87 TYR N N 15 116.8 0.1 . 1 . . . . . . . . 5116 1 300 . 1 1 88 88 GLN H H 1 7.54 0.01 . 1 . . . . . . . . 5116 1 301 . 1 1 88 88 GLN CA C 13 58.1 0.1 . 1 . . . . . . . . 5116 1 302 . 1 1 88 88 GLN CB C 13 28.2 0.1 . 1 . . . . . . . . 5116 1 303 . 1 1 88 88 GLN N N 15 118.8 0.1 . 1 . . . . . . . . 5116 1 304 . 1 1 89 89 LEU H H 1 7.56 0.01 . 1 . . . . . . . . 5116 1 305 . 1 1 89 89 LEU CA C 13 56.4 0.1 . 1 . . . . . . . . 5116 1 306 . 1 1 89 89 LEU CB C 13 43.3 0.1 . 1 . . . . . . . . 5116 1 307 . 1 1 89 89 LEU N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 308 . 1 1 90 90 PHE H H 1 8.66 0.01 . 1 . . . . . . . . 5116 1 309 . 1 1 90 90 PHE N N 15 115.5 0.1 . 1 . . . . . . . . 5116 1 310 . 1 1 91 91 PRO CA C 13 64.8 0.1 . 1 . . . . . . . . 5116 1 311 . 1 1 91 91 PRO CB C 13 32.3 0.1 . 1 . . . . . . . . 5116 1 312 . 1 1 92 92 SER H H 1 10.30 0.01 . 1 . . . . . . . . 5116 1 313 . 1 1 92 92 SER CA C 13 59.5 0.1 . 1 . . . . . . . . 5116 1 314 . 1 1 92 92 SER CB C 13 61.4 0.1 . 1 . . . . . . . . 5116 1 315 . 1 1 92 92 SER N N 15 113.5 0.1 . 1 . . . . . . . . 5116 1 316 . 1 1 93 93 GLY H H 1 9.04 0.01 . 1 . . . . . . . . 5116 1 317 . 1 1 93 93 GLY N N 15 110.8 0.1 . 1 . . . . . . . . 5116 1 318 . 1 1 94 94 PRO CA C 13 65.5 0.1 . 1 . . . . . . . . 5116 1 319 . 1 1 94 94 PRO CB C 13 31.7 0.1 . 1 . . . . . . . . 5116 1 320 . 1 1 95 95 ALA H H 1 8.06 0.01 . 1 . . . . . . . . 5116 1 321 . 1 1 95 95 ALA CA C 13 54.6 0.1 . 1 . . . . . . . . 5116 1 322 . 1 1 95 95 ALA CB C 13 19.7 0.1 . 1 . . . . . . . . 5116 1 323 . 1 1 95 95 ALA N N 15 120.5 0.1 . 1 . . . . . . . . 5116 1 324 . 1 1 96 96 HIS H H 1 8.22 0.01 . 1 . . . . . . . . 5116 1 325 . 1 1 96 96 HIS CA C 13 57.7 0.1 . 1 . . . . . . . . 5116 1 326 . 1 1 96 96 HIS CB C 13 31.1 0.1 . 1 . . . . . . . . 5116 1 327 . 1 1 96 96 HIS N N 15 112.6 0.1 . 1 . . . . . . . . 5116 1 328 . 1 1 97 97 GLY H H 1 6.70 0.01 . 1 . . . . . . . . 5116 1 329 . 1 1 97 97 GLY CA C 13 46.6 0.1 . 1 . . . . . . . . 5116 1 330 . 1 1 97 97 GLY N N 15 105.2 0.1 . 1 . . . . . . . . 5116 1 331 . 1 1 98 98 ALA H H 1 7.49 0.01 . 1 . . . . . . . . 5116 1 332 . 1 1 98 98 ALA CA C 13 56.2 0.1 . 1 . . . . . . . . 5116 1 333 . 1 1 98 98 ALA CB C 13 18.7 0.1 . 1 . . . . . . . . 5116 1 334 . 1 1 98 98 ALA N N 15 126.7 0.1 . 1 . . . . . . . . 5116 1 335 . 1 1 99 99 CYS H H 1 8.12 0.01 . 1 . . . . . . . . 5116 1 336 . 1 1 99 99 CYS CA C 13 64.8 0.1 . 1 . . . . . . . . 5116 1 337 . 1 1 99 99 CYS CB C 13 26.8 0.1 . 1 . . . . . . . . 5116 1 338 . 1 1 99 99 CYS N N 15 113.6 0.1 . 1 . . . . . . . . 5116 1 339 . 1 1 100 100 LYS H H 1 6.05 0.01 . 1 . . . . . . . . 5116 1 340 . 1 1 100 100 LYS CA C 13 58.6 0.1 . 1 . . . . . . . . 5116 1 341 . 1 1 100 100 LYS CB C 13 32.0 0.1 . 1 . . . . . . . . 5116 1 342 . 1 1 100 100 LYS N N 15 117.9 0.1 . 1 . . . . . . . . 5116 1 343 . 1 1 101 101 VAL H H 1 7.70 0.01 . 1 . . . . . . . . 5116 1 344 . 1 1 101 101 VAL CA C 13 65.9 0.1 . 1 . . . . . . . . 5116 1 345 . 1 1 101 101 VAL CB C 13 31.5 0.1 . 1 . . . . . . . . 5116 1 346 . 1 1 101 101 VAL N N 15 120.6 0.1 . 1 . . . . . . . . 5116 1 347 . 1 1 102 102 ALA H H 1 7.55 0.01 . 1 . . . . . . . . 5116 1 348 . 1 1 102 102 ALA CA C 13 52.0 0.1 . 1 . . . . . . . . 5116 1 349 . 1 1 102 102 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 5116 1 350 . 1 1 102 102 ALA N N 15 119.5 0.1 . 1 . . . . . . . . 5116 1 351 . 1 1 103 103 GLY H H 1 7.52 0.01 . 1 . . . . . . . . 5116 1 352 . 1 1 103 103 GLY CA C 13 47.1 0.1 . 1 . . . . . . . . 5116 1 353 . 1 1 103 103 GLY N N 15 104.1 0.1 . 1 . . . . . . . . 5116 1 354 . 1 1 104 104 ALA H H 1 6.91 0.01 . 1 . . . . . . . . 5116 1 355 . 1 1 104 104 ALA N N 15 117.2 0.1 . 1 . . . . . . . . 5116 1 stop_ save_