data_25572 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25572 _Entry.Title ; Dad2 C terminal ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-04-15 _Entry.Accession_date 2015-04-15 _Entry.Last_release_date 2015-05-15 _Entry.Original_release_date 2015-05-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Himanshu Singh . . . 25572 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . TIFR . 25572 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25572 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 115 25572 '15N chemical shifts' 49 25572 '1H chemical shifts' 50 25572 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 . . 2015-05-15 . original BMRB . 25572 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25572 _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 ; Dad2 C terminal ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Himanshu Singh . . . 25572 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25572 _Assembly.ID 1 _Assembly.Name Dad2 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25572 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25572 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Dad2_C_terminal _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 ; MASKTNTAIYQKIAEKRANL ERFREFKELTDDLVLQLESI GDKLETMNGGTASVALILAN WKSVVQSISLASLALMKESN DNNKEAFPEPLVRVRVGQSN EENQDEEEADEEEGVRDSEE VEESTEKLAAALEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 139 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no EMBL CAX43751 . "DASH complex subunit DAD2 homologue, putative [Candida dubliniensis CD36]" . . . . . 69.78 128 97.94 98.97 4.27e-61 . . . . 25572 1 2 no GB EAK95870 . "hypothetical protein CaO19.3551 [Candida albicans SC5314]" . . . . . 89.21 125 100.00 100.00 2.87e-81 . . . . 25572 1 3 no GB EEQ45932 . "conserved hypothetical protein [Candida albicans WO-1]" . . . . . 89.21 125 99.19 100.00 9.24e-81 . . . . 25572 1 4 no GB KGQ89068 . "DASH complex subunit DAD2 [Candida albicans P94015]" . . . . . 89.21 125 99.19 100.00 9.24e-81 . . . . 25572 1 5 no GB KGQ96391 . "DASH complex subunit DAD2 [Candida albicans P37005]" . . . . . 89.21 125 99.19 100.00 9.24e-81 . . . . 25572 1 6 no GB KGR00135 . "DASH complex subunit DAD2 [Candida albicans GC75]" . . . . . 89.21 125 99.19 100.00 9.24e-81 . . . . 25572 1 7 no REF XP_002418450 . "DASH complex subunit DAD2 homologue, putative; DUO1 and DAM1-interacting protein, putative; helper of ASK1 protein, putative; o" . . . . . 69.78 128 97.94 98.97 4.27e-61 . . . . 25572 1 8 no REF XP_714910 . "hypothetical protein CaO19.3551 [Candida albicans SC5314]" . . . . . 89.21 125 100.00 100.00 2.87e-81 . . . . 25572 1 9 no SP Q59ZG8 . "RecName: Full=DASH complex subunit DAD2; AltName: Full=Outer kinetochore protein DAD2" . . . . . 89.21 125 100.00 100.00 2.87e-81 . . . . 25572 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Signalling 25572 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 . 25572 1 2 . ALA . 25572 1 3 . SER . 25572 1 4 . LYS . 25572 1 5 . THR . 25572 1 6 . ASN . 25572 1 7 . THR . 25572 1 8 . ALA . 25572 1 9 . ILE . 25572 1 10 . TYR . 25572 1 11 . GLN . 25572 1 12 . LYS . 25572 1 13 . ILE . 25572 1 14 . ALA . 25572 1 15 . GLU . 25572 1 16 . LYS . 25572 1 17 . ARG . 25572 1 18 . ALA . 25572 1 19 . ASN . 25572 1 20 . LEU . 25572 1 21 . GLU . 25572 1 22 . ARG . 25572 1 23 . PHE . 25572 1 24 . ARG . 25572 1 25 . GLU . 25572 1 26 . PHE . 25572 1 27 . LYS . 25572 1 28 . GLU . 25572 1 29 . LEU . 25572 1 30 . THR . 25572 1 31 . ASP . 25572 1 32 . ASP . 25572 1 33 . LEU . 25572 1 34 . VAL . 25572 1 35 . LEU . 25572 1 36 . GLN . 25572 1 37 . LEU . 25572 1 38 . GLU . 25572 1 39 . SER . 25572 1 40 . ILE . 25572 1 41 . GLY . 25572 1 42 . ASP . 25572 1 43 . LYS . 25572 1 44 . LEU . 25572 1 45 . GLU . 25572 1 46 . THR . 25572 1 47 . MET . 25572 1 48 . ASN . 25572 1 49 . GLY . 25572 1 50 . GLY . 25572 1 51 . THR . 25572 1 52 . ALA . 25572 1 53 . SER . 25572 1 54 . VAL . 25572 1 55 . ALA . 25572 1 56 . LEU . 25572 1 57 . ILE . 25572 1 58 . LEU . 25572 1 59 . ALA . 25572 1 60 . ASN . 25572 1 61 . TRP . 25572 1 62 . LYS . 25572 1 63 . SER . 25572 1 64 . VAL . 25572 1 65 . VAL . 25572 1 66 . GLN . 25572 1 67 . SER . 25572 1 68 . ILE . 25572 1 69 . SER . 25572 1 70 . LEU . 25572 1 71 . ALA . 25572 1 72 . SER . 25572 1 73 . LEU . 25572 1 74 . ALA . 25572 1 75 . LEU . 25572 1 76 . MET . 25572 1 77 . LYS . 25572 1 78 . GLU . 25572 1 79 . SER . 25572 1 80 . ASN . 25572 1 81 . ASP . 25572 1 82 . ASN . 25572 1 83 . ASN . 25572 1 84 . LYS . 25572 1 85 . GLU . 25572 1 86 . ALA . 25572 1 87 . PHE . 25572 1 88 . PRO . 25572 1 89 . GLU . 25572 1 90 . PRO . 25572 1 91 . LEU . 25572 1 92 . VAL . 25572 1 93 . ARG . 25572 1 94 . VAL . 25572 1 95 . ARG . 25572 1 96 . VAL . 25572 1 97 . GLY . 25572 1 98 . GLN . 25572 1 99 . SER . 25572 1 100 . ASN . 25572 1 101 . GLU . 25572 1 102 . GLU . 25572 1 103 . ASN . 25572 1 104 . GLN . 25572 1 105 . ASP . 25572 1 106 . GLU . 25572 1 107 . GLU . 25572 1 108 . GLU . 25572 1 109 . ALA . 25572 1 110 . ASP . 25572 1 111 . GLU . 25572 1 112 . GLU . 25572 1 113 . GLU . 25572 1 114 . GLY . 25572 1 115 . VAL . 25572 1 116 . ARG . 25572 1 117 . ASP . 25572 1 118 . SER . 25572 1 119 . GLU . 25572 1 120 . GLU . 25572 1 121 . VAL . 25572 1 122 . GLU . 25572 1 123 . GLU . 25572 1 124 . SER . 25572 1 125 . THR . 25572 1 126 . GLU . 25572 1 127 . LYS . 25572 1 128 . LEU . 25572 1 129 . ALA . 25572 1 130 . ALA . 25572 1 131 . ALA . 25572 1 132 . LEU . 25572 1 133 . GLU . 25572 1 134 . HIS . 25572 1 135 . HIS . 25572 1 136 . HIS . 25572 1 137 . HIS . 25572 1 138 . HIS . 25572 1 139 . HIS . 25572 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 25572 1 . ALA 2 2 25572 1 . SER 3 3 25572 1 . LYS 4 4 25572 1 . THR 5 5 25572 1 . ASN 6 6 25572 1 . THR 7 7 25572 1 . ALA 8 8 25572 1 . ILE 9 9 25572 1 . TYR 10 10 25572 1 . GLN 11 11 25572 1 . LYS 12 12 25572 1 . ILE 13 13 25572 1 . ALA 14 14 25572 1 . GLU 15 15 25572 1 . LYS 16 16 25572 1 . ARG 17 17 25572 1 . ALA 18 18 25572 1 . ASN 19 19 25572 1 . LEU 20 20 25572 1 . GLU 21 21 25572 1 . ARG 22 22 25572 1 . PHE 23 23 25572 1 . ARG 24 24 25572 1 . GLU 25 25 25572 1 . PHE 26 26 25572 1 . LYS 27 27 25572 1 . GLU 28 28 25572 1 . LEU 29 29 25572 1 . THR 30 30 25572 1 . ASP 31 31 25572 1 . ASP 32 32 25572 1 . LEU 33 33 25572 1 . VAL 34 34 25572 1 . LEU 35 35 25572 1 . GLN 36 36 25572 1 . LEU 37 37 25572 1 . GLU 38 38 25572 1 . SER 39 39 25572 1 . ILE 40 40 25572 1 . GLY 41 41 25572 1 . ASP 42 42 25572 1 . LYS 43 43 25572 1 . LEU 44 44 25572 1 . GLU 45 45 25572 1 . THR 46 46 25572 1 . MET 47 47 25572 1 . ASN 48 48 25572 1 . GLY 49 49 25572 1 . GLY 50 50 25572 1 . THR 51 51 25572 1 . ALA 52 52 25572 1 . SER 53 53 25572 1 . VAL 54 54 25572 1 . ALA 55 55 25572 1 . LEU 56 56 25572 1 . ILE 57 57 25572 1 . LEU 58 58 25572 1 . ALA 59 59 25572 1 . ASN 60 60 25572 1 . TRP 61 61 25572 1 . LYS 62 62 25572 1 . SER 63 63 25572 1 . VAL 64 64 25572 1 . VAL 65 65 25572 1 . GLN 66 66 25572 1 . SER 67 67 25572 1 . ILE 68 68 25572 1 . SER 69 69 25572 1 . LEU 70 70 25572 1 . ALA 71 71 25572 1 . SER 72 72 25572 1 . LEU 73 73 25572 1 . ALA 74 74 25572 1 . LEU 75 75 25572 1 . MET 76 76 25572 1 . LYS 77 77 25572 1 . GLU 78 78 25572 1 . SER 79 79 25572 1 . ASN 80 80 25572 1 . ASP 81 81 25572 1 . ASN 82 82 25572 1 . ASN 83 83 25572 1 . LYS 84 84 25572 1 . GLU 85 85 25572 1 . ALA 86 86 25572 1 . PHE 87 87 25572 1 . PRO 88 88 25572 1 . GLU 89 89 25572 1 . PRO 90 90 25572 1 . LEU 91 91 25572 1 . VAL 92 92 25572 1 . ARG 93 93 25572 1 . VAL 94 94 25572 1 . ARG 95 95 25572 1 . VAL 96 96 25572 1 . GLY 97 97 25572 1 . GLN 98 98 25572 1 . SER 99 99 25572 1 . ASN 100 100 25572 1 . GLU 101 101 25572 1 . GLU 102 102 25572 1 . ASN 103 103 25572 1 . GLN 104 104 25572 1 . ASP 105 105 25572 1 . GLU 106 106 25572 1 . GLU 107 107 25572 1 . GLU 108 108 25572 1 . ALA 109 109 25572 1 . ASP 110 110 25572 1 . GLU 111 111 25572 1 . GLU 112 112 25572 1 . GLU 113 113 25572 1 . GLY 114 114 25572 1 . VAL 115 115 25572 1 . ARG 116 116 25572 1 . ASP 117 117 25572 1 . SER 118 118 25572 1 . GLU 119 119 25572 1 . GLU 120 120 25572 1 . VAL 121 121 25572 1 . GLU 122 122 25572 1 . GLU 123 123 25572 1 . SER 124 124 25572 1 . THR 125 125 25572 1 . GLU 126 126 25572 1 . LYS 127 127 25572 1 . LEU 128 128 25572 1 . ALA 129 129 25572 1 . ALA 130 130 25572 1 . ALA 131 131 25572 1 . LEU 132 132 25572 1 . GLU 133 133 25572 1 . HIS 134 134 25572 1 . HIS 135 135 25572 1 . HIS 136 136 25572 1 . HIS 137 137 25572 1 . HIS 138 138 25572 1 . HIS 139 139 25572 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 25572 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 6239 'C. elegans' . 'Caenorhabditis elegans' Nematodes . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . . . 25572 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 25572 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28 . . . 25572 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25572 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . .4 . . mM . . . . 25572 1 2 entity '[U-100% 13C]' . . 1 $entity . . .2 . . mM . . . . 25572 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25572 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25572 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25572 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 25572 1 pH 2 . pH 25572 1 pressure 1 . atm 25572 1 temperature 298 . K 25572 1 stop_ save_ ############################ # Computer software used # ############################ save_cara _Software.Sf_category software _Software.Sf_framecode cara _Software.Entry_ID 25572 _Software.ID 1 _Software.Name cara _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25572 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25572 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25572 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25572 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 25572 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 25572 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25572 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25572 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25572 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25572 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25572 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25572 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25572 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25572 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25572 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25572 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25572 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25572 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25572 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.3 _Assigned_chem_shift_list.Chem_shift_13C_err 2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25572 1 2 '3D HNCO' . . . 25572 1 3 '3D CBCA(CO)NH' . . . 25572 1 5 '3D HNCA' . . . 25572 1 6 '3D 1H-15N NOESY' . . . 25572 1 7 '3D 1H-15N TOCSY' . . . 25572 1 8 '3D 1H-13C NOESY' . . . 25572 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 1 1 MET H H 1 8.202 0.020 . 1 . . . . 1 MET H . 25572 1 2 . 1 1 1 1 MET C C 13 175.381 0.3 . 1 . . . . 1 MET C . 25572 1 3 . 1 1 1 1 MET CA C 13 52.633 0.3 . 1 . . . . 1 MET CA . 25572 1 4 . 1 1 1 1 MET CB C 13 37.845 0.3 . 1 . . . . 1 MET CB . 25572 1 5 . 1 1 1 1 MET N N 15 119.937 0.3 . 1 . . . . 1 MET N . 25572 1 6 . 1 1 85 85 GLU H H 1 8.082 0.020 . 1 . . . . 85 GLU H . 25572 1 7 . 1 1 85 85 GLU CA C 13 52.479 0.3 . 1 . . . . 85 GLU CA . 25572 1 8 . 1 1 85 85 GLU CB C 13 31.921 0.3 . 1 . . . . 85 GLU CB . 25572 1 9 . 1 1 85 85 GLU N N 15 123.656 0.3 . 1 . . . . 85 GLU N . 25572 1 10 . 1 1 86 86 ALA H H 1 8.082 0.020 . 1 . . . . 86 ALA H . 25572 1 11 . 1 1 86 86 ALA CA C 13 51.445 0.3 . 1 . . . . 86 ALA CA . 25572 1 12 . 1 1 86 86 ALA CB C 13 18.610 0.3 . 1 . . . . 86 ALA CB . 25572 1 13 . 1 1 86 86 ALA N N 15 125.141 0.3 . 1 . . . . 86 ALA N . 25572 1 14 . 1 1 87 87 PHE H H 1 8.754 0.020 . 1 . . . . 87 PHE H . 25572 1 15 . 1 1 87 87 PHE C C 13 173.913 0.3 . 1 . . . . 87 PHE C . 25572 1 16 . 1 1 87 87 PHE CA C 13 52.177 0.3 . 1 . . . . 87 PHE CA . 25572 1 17 . 1 1 87 87 PHE CB C 13 37.389 0.3 . 1 . . . . 87 PHE CB . 25572 1 18 . 1 1 87 87 PHE N N 15 118.661 0.3 . 1 . . . . 87 PHE N . 25572 1 19 . 1 1 93 93 ARG H H 1 8.134 0.020 . 1 . . . . 93 ARG H . 25572 1 20 . 1 1 93 93 ARG CA C 13 55.614 0.3 . 1 . . . . 93 ARG CA . 25572 1 21 . 1 1 93 93 ARG CB C 13 27.643 0.3 . 1 . . . . 93 ARG CB . 25572 1 22 . 1 1 93 93 ARG N N 15 120.479 0.3 . 1 . . . . 93 ARG N . 25572 1 23 . 1 1 94 94 VAL H H 1 8.070 0.020 . 1 . . . . 94 VAL H . 25572 1 24 . 1 1 94 94 VAL C C 13 177.044 0.3 . 1 . . . . 94 VAL C . 25572 1 25 . 1 1 94 94 VAL CA C 13 61.460 0.3 . 1 . . . . 94 VAL CA . 25572 1 26 . 1 1 94 94 VAL CB C 13 31.770 0.3 . 1 . . . . 94 VAL CB . 25572 1 27 . 1 1 94 94 VAL N N 15 121.451 0.3 . 1 . . . . 94 VAL N . 25572 1 28 . 1 1 95 95 ARG H H 1 8.327 0.020 . 1 . . . . 95 ARG H . 25572 1 29 . 1 1 95 95 ARG CA C 13 55.270 0.3 . 1 . . . . 95 ARG CA . 25572 1 30 . 1 1 95 95 ARG CB C 13 30.050 0.3 . 1 . . . . 95 ARG CB . 25572 1 31 . 1 1 95 95 ARG N N 15 125.279 0.3 . 1 . . . . 95 ARG N . 25572 1 32 . 1 1 96 96 VAL H H 1 8.153 0.020 . 1 . . . . 96 VAL H . 25572 1 33 . 1 1 96 96 VAL C C 13 175.919 0.3 . 1 . . . . 96 VAL C . 25572 1 34 . 1 1 96 96 VAL CA C 13 61.689 0.3 . 1 . . . . 96 VAL CA . 25572 1 35 . 1 1 96 96 VAL CB C 13 31.884 0.3 . 1 . . . . 96 VAL CB . 25572 1 36 . 1 1 96 96 VAL N N 15 121.907 0.3 . 1 . . . . 96 VAL N . 25572 1 37 . 1 1 97 97 GLY H H 1 8.450 0.020 . 1 . . . . 97 GLY H . 25572 1 38 . 1 1 97 97 GLY C C 13 171.277 0.3 . 1 . . . . 97 GLY C . 25572 1 39 . 1 1 97 97 GLY CA C 13 42.382 0.3 . 1 . . . . 97 GLY CA . 25572 1 40 . 1 1 97 97 GLY N N 15 112.766 0.3 . 1 . . . . 97 GLY N . 25572 1 41 . 1 1 98 98 GLN H H 1 7.880 0.020 . 1 . . . . 98 GLN H . 25572 1 42 . 1 1 98 98 GLN N N 15 118.707 0.3 . 1 . . . . 98 GLN N . 25572 1 43 . 1 1 99 99 SER H H 1 8.227 0.020 . 1 . . . . 99 SER H . 25572 1 44 . 1 1 99 99 SER C C 13 174.842 0.3 . 1 . . . . 99 SER C . 25572 1 45 . 1 1 99 99 SER CA C 13 58.594 0.3 . 1 . . . . 99 SER CA . 25572 1 46 . 1 1 99 99 SER CB C 13 62.606 0.3 . 1 . . . . 99 SER CB . 25572 1 47 . 1 1 99 99 SER N N 15 116.149 0.3 . 1 . . . . 99 SER N . 25572 1 48 . 1 1 100 100 ASN H H 1 8.426 0.020 . 1 . . . . 100 ASN H . 25572 1 49 . 1 1 100 100 ASN C C 13 174.549 0.3 . 1 . . . . 100 ASN C . 25572 1 50 . 1 1 100 100 ASN CA C 13 52.633 0.3 . 1 . . . . 100 ASN CA . 25572 1 51 . 1 1 100 100 ASN CB C 13 37.845 0.3 . 1 . . . . 100 ASN CB . 25572 1 52 . 1 1 100 100 ASN N N 15 120.479 0.3 . 1 . . . . 100 ASN N . 25572 1 53 . 1 1 101 101 GLU H H 1 8.077 0.020 . 1 . . . . 101 GLU H . 25572 1 54 . 1 1 101 101 GLU C C 13 175.723 0.3 . 1 . . . . 101 GLU C . 25572 1 55 . 1 1 101 101 GLU CA C 13 55.843 0.3 . 1 . . . . 101 GLU CA . 25572 1 56 . 1 1 101 101 GLU CB C 13 27.643 0.3 . 1 . . . . 101 GLU CB . 25572 1 57 . 1 1 101 101 GLU N N 15 120.064 0.3 . 1 . . . . 101 GLU N . 25572 1 58 . 1 1 102 102 GLU H H 1 8.229 0.020 . 1 . . . . 102 GLU H . 25572 1 59 . 1 1 102 102 GLU CA C 13 55.384 0.3 . 1 . . . . 102 GLU CA . 25572 1 60 . 1 1 102 102 GLU CB C 13 27.757 0.3 . 1 . . . . 102 GLU CB . 25572 1 61 . 1 1 102 102 GLU N N 15 120.399 0.3 . 1 . . . . 102 GLU N . 25572 1 62 . 1 1 103 103 ASN H H 1 7.932 0.020 . 1 . . . . 103 ASN H . 25572 1 63 . 1 1 103 103 ASN C C 13 173.277 0.3 . 1 . . . . 103 ASN C . 25572 1 64 . 1 1 103 103 ASN CA C 13 54.811 0.3 . 1 . . . . 103 ASN CA . 25572 1 65 . 1 1 103 103 ASN CB C 13 40.596 0.3 . 1 . . . . 103 ASN CB . 25572 1 66 . 1 1 103 103 ASN N N 15 119.567 0.3 . 1 . . . . 103 ASN N . 25572 1 67 . 1 1 104 104 GLN H H 1 7.797 0.020 . 1 . . . . 104 GLN H . 25572 1 68 . 1 1 104 104 GLN CA C 13 52.748 0.3 . 1 . . . . 104 GLN CA . 25572 1 69 . 1 1 104 104 GLN CB C 13 27.643 0.3 . 1 . . . . 104 GLN CB . 25572 1 70 . 1 1 104 104 GLN N N 15 118.769 0.3 . 1 . . . . 104 GLN N . 25572 1 71 . 1 1 105 105 ASP H H 1 8.144 0.020 . 1 . . . . 105 ASP H . 25572 1 72 . 1 1 105 105 ASP CA C 13 55.384 0.3 . 1 . . . . 105 ASP CA . 25572 1 73 . 1 1 105 105 ASP CB C 13 44.494 0.3 . 1 . . . . 105 ASP CB . 25572 1 74 . 1 1 105 105 ASP N N 15 119.898 0.3 . 1 . . . . 105 ASP N . 25572 1 75 . 1 1 106 106 GLU H H 1 8.108 0.020 . 1 . . . . 106 GLU H . 25572 1 76 . 1 1 106 106 GLU C C 13 175.772 0.3 . 1 . . . . 106 GLU C . 25572 1 77 . 1 1 106 106 GLU CA C 13 55.728 0.3 . 1 . . . . 106 GLU CA . 25572 1 78 . 1 1 106 106 GLU CB C 13 27.528 0.3 . 1 . . . . 106 GLU CB . 25572 1 79 . 1 1 106 106 GLU N N 15 119.964 0.3 . 1 . . . . 106 GLU N . 25572 1 80 . 1 1 107 107 GLU H H 1 8.471 0.020 . 1 . . . . 107 GLU H . 25572 1 81 . 1 1 107 107 GLU C C 13 176.848 0.3 . 1 . . . . 107 GLU C . 25572 1 82 . 1 1 107 107 GLU CA C 13 55.614 0.3 . 1 . . . . 107 GLU CA . 25572 1 83 . 1 1 107 107 GLU CB C 13 28.445 0.3 . 1 . . . . 107 GLU CB . 25572 1 84 . 1 1 107 107 GLU N N 15 124.144 0.3 . 1 . . . . 107 GLU N . 25572 1 85 . 1 1 108 108 GLU H H 1 8.394 0.020 . 1 . . . . 108 GLU H . 25572 1 86 . 1 1 108 108 GLU C C 13 174.500 0.3 . 1 . . . . 108 GLU C . 25572 1 87 . 1 1 108 108 GLU CA C 13 52.518 0.3 . 1 . . . . 108 GLU CA . 25572 1 88 . 1 1 108 108 GLU CB C 13 37.043 0.3 . 1 . . . . 108 GLU CB . 25572 1 89 . 1 1 108 108 GLU N N 15 118.917 0.3 . 1 . . . . 108 GLU N . 25572 1 90 . 1 1 109 109 ALA H H 1 7.989 0.020 . 1 . . . . 109 ALA H . 25572 1 91 . 1 1 109 109 ALA CA C 13 52.862 0.3 . 1 . . . . 109 ALA CA . 25572 1 92 . 1 1 109 109 ALA CB C 13 17.669 0.3 . 1 . . . . 109 ALA CB . 25572 1 93 . 1 1 109 109 ALA N N 15 121.563 0.3 . 1 . . . . 109 ALA N . 25572 1 94 . 1 1 110 110 ASP H H 1 8.190 0.020 . 1 . . . . 110 ASP H . 25572 1 95 . 1 1 110 110 ASP C C 13 174.965 0.3 . 1 . . . . 110 ASP C . 25572 1 96 . 1 1 110 110 ASP CA C 13 52.633 0.3 . 1 . . . . 110 ASP CA . 25572 1 97 . 1 1 110 110 ASP CB C 13 37.043 0.3 . 1 . . . . 110 ASP CB . 25572 1 98 . 1 1 110 110 ASP N N 15 116.800 0.3 . 1 . . . . 110 ASP N . 25572 1 99 . 1 1 111 111 GLU H H 1 8.174 0.020 . 1 . . . . 111 GLU H . 25572 1 100 . 1 1 111 111 GLU C C 13 175.674 0.3 . 1 . . . . 111 GLU C . 25572 1 101 . 1 1 111 111 GLU CA C 13 52.633 0.3 . 1 . . . . 111 GLU CA . 25572 1 102 . 1 1 111 111 GLU CB C 13 31.884 0.3 . 1 . . . . 111 GLU CB . 25572 1 103 . 1 1 111 111 GLU N N 15 121.321 0.3 . 1 . . . . 111 GLU N . 25572 1 104 . 1 1 112 112 GLU H H 1 8.405 0.020 . 1 . . . . 112 GLU H . 25572 1 105 . 1 1 112 112 GLU C C 13 173.522 0.3 . 1 . . . . 112 GLU C . 25572 1 106 . 1 1 112 112 GLU CA C 13 61.804 0.3 . 1 . . . . 112 GLU CA . 25572 1 107 . 1 1 112 112 GLU CB C 13 27.184 0.3 . 1 . . . . 112 GLU CB . 25572 1 108 . 1 1 112 112 GLU N N 15 121.491 0.3 . 1 . . . . 112 GLU N . 25572 1 109 . 1 1 113 113 GLU H H 1 8.506 0.020 . 1 . . . . 113 GLU H . 25572 1 110 . 1 1 113 113 GLU CA C 13 54.467 0.3 . 1 . . . . 113 GLU CA . 25572 1 111 . 1 1 113 113 GLU CB C 13 28.216 0.3 . 1 . . . . 113 GLU CB . 25572 1 112 . 1 1 113 113 GLU N N 15 119.245 0.3 . 1 . . . . 113 GLU N . 25572 1 113 . 1 1 114 114 GLY H H 1 8.237 0.020 . 1 . . . . 114 GLY H . 25572 1 114 . 1 1 114 114 GLY C C 13 173.619 0.3 . 1 . . . . 114 GLY C . 25572 1 115 . 1 1 114 114 GLY CA C 13 42.838 0.3 . 1 . . . . 114 GLY CA . 25572 1 116 . 1 1 114 114 GLY N N 15 109.153 0.3 . 1 . . . . 114 GLY N . 25572 1 117 . 1 1 115 115 VAL H H 1 8.213 0.020 . 1 . . . . 115 VAL H . 25572 1 118 . 1 1 115 115 VAL CA C 13 54.545 0.3 . 1 . . . . 115 VAL CA . 25572 1 119 . 1 1 115 115 VAL CB C 13 41.572 0.3 . 1 . . . . 115 VAL CB . 25572 1 120 . 1 1 115 115 VAL N N 15 122.184 0.3 . 1 . . . . 115 VAL N . 25572 1 121 . 1 1 116 116 ARG H H 1 8.244 0.020 . 1 . . . . 116 ARG H . 25572 1 122 . 1 1 116 116 ARG CA C 13 55.843 0.3 . 1 . . . . 116 ARG CA . 25572 1 123 . 1 1 116 116 ARG CB C 13 27.528 0.3 . 1 . . . . 116 ARG CB . 25572 1 124 . 1 1 116 116 ARG N N 15 122.901 0.3 . 1 . . . . 116 ARG N . 25572 1 125 . 1 1 117 117 ASP H H 1 7.950 0.020 . 1 . . . . 117 ASP H . 25572 1 126 . 1 1 117 117 ASP CA C 13 55.384 0.3 . 1 . . . . 117 ASP CA . 25572 1 127 . 1 1 117 117 ASP CB C 13 41.399 0.3 . 1 . . . . 117 ASP CB . 25572 1 128 . 1 1 117 117 ASP N N 15 122.025 0.3 . 1 . . . . 117 ASP N . 25572 1 129 . 1 1 118 118 SER H H 1 8.194 0.020 . 1 . . . . 118 SER H . 25572 1 130 . 1 1 118 118 SER CA C 13 58.594 0.3 . 1 . . . . 118 SER CA . 25572 1 131 . 1 1 118 118 SER CB C 13 62.606 0.3 . 1 . . . . 118 SER CB . 25572 1 132 . 1 1 118 118 SER N N 15 116.270 0.3 . 1 . . . . 118 SER N . 25572 1 133 . 1 1 119 119 GLU H H 1 8.225 0.020 . 1 . . . . 119 GLU H . 25572 1 134 . 1 1 119 119 GLU C C 13 175.821 0.3 . 1 . . . . 119 GLU C . 25572 1 135 . 1 1 119 119 GLU CA C 13 55.957 0.3 . 1 . . . . 119 GLU CA . 25572 1 136 . 1 1 119 119 GLU CB C 13 27.528 0.3 . 1 . . . . 119 GLU CB . 25572 1 137 . 1 1 119 119 GLU N N 15 121.417 0.3 . 1 . . . . 119 GLU N . 25572 1 138 . 1 1 120 120 GLU H H 1 8.163 0.020 . 1 . . . . 120 GLU H . 25572 1 139 . 1 1 120 120 GLU C C 13 173.571 0.3 . 1 . . . . 120 GLU C . 25572 1 140 . 1 1 120 120 GLU CA C 13 54.467 0.3 . 1 . . . . 120 GLU CA . 25572 1 141 . 1 1 120 120 GLU CB C 13 27.757 0.3 . 1 . . . . 120 GLU CB . 25572 1 142 . 1 1 120 120 GLU N N 15 117.513 0.3 . 1 . . . . 120 GLU N . 25572 1 143 . 1 1 121 121 VAL H H 1 7.909 0.020 . 1 . . . . 121 VAL H . 25572 1 144 . 1 1 121 121 VAL N N 15 121.097 0.3 . 1 . . . . 121 VAL N . 25572 1 145 . 1 1 122 122 GLU H H 1 8.105 0.020 . 1 . . . . 122 GLU H . 25572 1 146 . 1 1 122 122 GLU N N 15 120.104 0.3 . 1 . . . . 122 GLU N . 25572 1 147 . 1 1 123 123 GLU H H 1 8.303 0.020 . 1 . . . . 123 GLU H . 25572 1 148 . 1 1 123 123 GLU CA C 13 53.467 0.3 . 1 . . . . 123 GLU CA . 25572 1 149 . 1 1 123 123 GLU CB C 13 27.987 0.3 . 1 . . . . 123 GLU CB . 25572 1 150 . 1 1 123 123 GLU N N 15 118.420 0.3 . 1 . . . . 123 GLU N . 25572 1 151 . 1 1 124 124 SER H H 1 8.360 0.020 . 1 . . . . 124 SER H . 25572 1 152 . 1 1 124 124 SER C C 13 173.620 0.3 . 1 . . . . 124 SER C . 25572 1 153 . 1 1 124 124 SER CA C 13 57.677 0.3 . 1 . . . . 124 SER CA . 25572 1 154 . 1 1 124 124 SER CB C 13 62.950 0.3 . 1 . . . . 124 SER CB . 25572 1 155 . 1 1 124 124 SER N N 15 116.889 0.3 . 1 . . . . 124 SER N . 25572 1 156 . 1 1 125 125 THR H H 1 8.104 0.020 . 1 . . . . 125 THR H . 25572 1 157 . 1 1 125 125 THR CA C 13 62.836 0.3 . 1 . . . . 125 THR CA . 25572 1 158 . 1 1 125 125 THR CB C 13 68.338 0.3 . 1 . . . . 125 THR CB . 25572 1 159 . 1 1 125 125 THR N N 15 115.863 0.3 . 1 . . . . 125 THR N . 25572 1 160 . 1 1 127 127 LYS H H 1 8.189 0.020 . 1 . . . . 127 LYS H . 25572 1 161 . 1 1 127 127 LYS CA C 13 52.633 0.3 . 1 . . . . 127 LYS CA . 25572 1 162 . 1 1 127 127 LYS CB C 13 37.960 0.3 . 1 . . . . 127 LYS CB . 25572 1 163 . 1 1 127 127 LYS N N 15 119.839 0.3 . 1 . . . . 127 LYS N . 25572 1 164 . 1 1 128 128 LEU H H 1 8.291 0.020 . 1 . . . . 128 LEU H . 25572 1 165 . 1 1 128 128 LEU C C 13 175.381 0.3 . 1 . . . . 128 LEU C . 25572 1 166 . 1 1 128 128 LEU CA C 13 52.748 0.3 . 1 . . . . 128 LEU CA . 25572 1 167 . 1 1 128 128 LEU CB C 13 37.960 0.3 . 1 . . . . 128 LEU CB . 25572 1 168 . 1 1 128 128 LEU N N 15 120.346 0.3 . 1 . . . . 128 LEU N . 25572 1 169 . 1 1 129 129 ALA H H 1 8.014 0.020 . 1 . . . . 129 ALA H . 25572 1 170 . 1 1 129 129 ALA CA C 13 52.823 0.3 . 1 . . . . 129 ALA CA . 25572 1 171 . 1 1 129 129 ALA CB C 13 17.576 0.3 . 1 . . . . 129 ALA CB . 25572 1 172 . 1 1 129 129 ALA N N 15 123.082 0.3 . 1 . . . . 129 ALA N . 25572 1 173 . 1 1 130 130 ALA H H 1 7.994 0.020 . 1 . . . . 130 ALA H . 25572 1 174 . 1 1 130 130 ALA CA C 13 62.836 0.3 . 1 . . . . 130 ALA CA . 25572 1 175 . 1 1 130 130 ALA CB C 13 17.669 0.3 . 1 . . . . 130 ALA CB . 25572 1 176 . 1 1 130 130 ALA N N 15 120.818 0.3 . 1 . . . . 130 ALA N . 25572 1 177 . 1 1 131 131 ALA H H 1 7.872 0.020 . 1 . . . . 131 ALA H . 25572 1 178 . 1 1 131 131 ALA CA C 13 52.748 0.3 . 1 . . . . 131 ALA CA . 25572 1 179 . 1 1 131 131 ALA CB C 13 17.669 0.3 . 1 . . . . 131 ALA CB . 25572 1 180 . 1 1 131 131 ALA N N 15 123.131 0.3 . 1 . . . . 131 ALA N . 25572 1 181 . 1 1 132 132 LEU H H 1 7.816 0.020 . 1 . . . . 132 LEU H . 25572 1 182 . 1 1 132 132 LEU C C 13 175.870 0.3 . 1 . . . . 132 LEU C . 25572 1 183 . 1 1 132 132 LEU CA C 13 55.040 0.3 . 1 . . . . 132 LEU CA . 25572 1 184 . 1 1 132 132 LEU CB C 13 41.284 0.3 . 1 . . . . 132 LEU CB . 25572 1 185 . 1 1 132 132 LEU N N 15 119.453 0.3 . 1 . . . . 132 LEU N . 25572 1 186 . 1 1 133 133 GLU H H 1 8.596 0.020 . 1 . . . . 133 GLU H . 25572 1 187 . 1 1 133 133 GLU CA C 13 54.571 0.3 . 1 . . . . 133 GLU CA . 25572 1 188 . 1 1 133 133 GLU CB C 13 28.254 0.3 . 1 . . . . 133 GLU CB . 25572 1 189 . 1 1 133 133 GLU N N 15 120.112 0.3 . 1 . . . . 133 GLU N . 25572 1 190 . 1 1 134 134 HIS H H 1 8.283 0.020 . 1 . . . . 134 HIS H . 25572 1 191 . 1 1 134 134 HIS C C 13 174.647 0.3 . 1 . . . . 134 HIS C . 25572 1 192 . 1 1 134 134 HIS CA C 13 55.384 0.3 . 1 . . . . 134 HIS CA . 25572 1 193 . 1 1 134 134 HIS CB C 13 27.757 0.3 . 1 . . . . 134 HIS CB . 25572 1 194 . 1 1 134 134 HIS N N 15 118.829 0.3 . 1 . . . . 134 HIS N . 25572 1 195 . 1 1 135 135 HIS H H 1 8.285 0.020 . 1 . . . . 135 HIS H . 25572 1 196 . 1 1 135 135 HIS CA C 13 55.614 0.3 . 1 . . . . 135 HIS CA . 25572 1 197 . 1 1 135 135 HIS CB C 13 29.706 0.3 . 1 . . . . 135 HIS CB . 25572 1 198 . 1 1 135 135 HIS N N 15 123.943 0.3 . 1 . . . . 135 HIS N . 25572 1 199 . 1 1 136 136 HIS H H 1 8.044 0.020 . 1 . . . . 136 HIS H . 25572 1 200 . 1 1 136 136 HIS CA C 13 61.345 0.3 . 1 . . . . 136 HIS CA . 25572 1 201 . 1 1 136 136 HIS CB C 13 31.884 0.3 . 1 . . . . 136 HIS CB . 25572 1 202 . 1 1 136 136 HIS N N 15 121.685 0.3 . 1 . . . . 136 HIS N . 25572 1 203 . 1 1 137 137 HIS H H 1 8.210 0.020 . 1 . . . . 137 HIS H . 25572 1 204 . 1 1 137 137 HIS CA C 13 55.957 0.3 . 1 . . . . 137 HIS CA . 25572 1 205 . 1 1 137 137 HIS CB C 13 27.528 0.3 . 1 . . . . 137 HIS CB . 25572 1 206 . 1 1 137 137 HIS N N 15 121.641 0.3 . 1 . . . . 137 HIS N . 25572 1 207 . 1 1 138 138 HIS H H 1 8.533 0.020 . 1 . . . . 138 HIS H . 25572 1 208 . 1 1 138 138 HIS CA C 13 54.696 0.3 . 1 . . . . 138 HIS CA . 25572 1 209 . 1 1 138 138 HIS CB C 13 28.445 0.3 . 1 . . . . 138 HIS CB . 25572 1 210 . 1 1 138 138 HIS N N 15 120.701 0.3 . 1 . . . . 138 HIS N . 25572 1 211 . 1 1 139 139 HIS H H 1 8.354 0.020 . 1 . . . . 139 HIS H . 25572 1 212 . 1 1 139 139 HIS C C 13 174.745 0.3 . 1 . . . . 139 HIS C . 25572 1 213 . 1 1 139 139 HIS CA C 13 52.404 0.3 . 1 . . . . 139 HIS CA . 25572 1 214 . 1 1 139 139 HIS CB C 13 37.272 0.3 . 1 . . . . 139 HIS CB . 25572 1 stop_ save_