data_26945 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26945 _Entry.Title ; Human SMAD4 MH1 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-17 _Entry.Accession_date 2016-11-17 _Entry.Last_release_date 2016-11-17 _Entry.Original_release_date 2016-11-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Human SMAD4 MH1 domain' _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.ORCID _Entry_author.Entry_ID 1 'Maria J.' Macias . . . . 26945 2 Marta Batet . . . . 26945 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'IRB Barcelona' . 26945 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26945 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 233 26945 '15N chemical shifts' 109 26945 '1H chemical shifts' 110 26945 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 2 . . 2018-04-13 2016-11-17 update BMRB 'update entry citation' 26945 1 . . 2017-11-06 2016-11-17 original author 'original release' 26945 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5MEY . 26945 PDB 5MEZ . 26945 PDB 5MF0 . 26945 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26945 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-017-02054-6 _Citation.PubMed_ID 29234012 _Citation.Full_citation . _Citation.Title ; Structural basis for genome wide recognition of 5-bp GC motifs by SMAD transcription factors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 8 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 2070 _Citation.Page_last 2070 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Pau Martin-Malpartida P. . . . 26945 1 2 Marta Batet M. . . . 26945 1 3 Zuzanna Kaczmarska Z. . . . 26945 1 4 Regina Freier R. . . . 26945 1 5 Tiago Gomes T. . . . 26945 1 6 Eric Aragon E. . . . 26945 1 7 Yilong Zou Y. . . . 26945 1 8 Qiong Wang Q. . . . 26945 1 9 Qiaoran Xi Q. . . . 26945 1 10 Lidia Ruiz L. . . . 26945 1 11 Angela Vea A. . . . 26945 1 12 Jose Marquez J. A. . . 26945 1 13 Joan Massague J. . . . 26945 1 14 Maria Macias M. J. . . 26945 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26945 _Assembly.ID 1 _Assembly.Name 'Human SMAD4 MH1 domain' _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 SMAD4 1 $SMAD4 A . yes native no no . . . 26945 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SMAD4 _Entity.Sf_category entity _Entity.Sf_framecode SMAD4 _Entity.Entry_ID 26945 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SMAD4 _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 ; GAMGPTSNDACLSIVHSLMC HRQGGESETFAKRAIESLVK KLKEKKDELDSLITAITTNG AHPSKCVTIQRTLDGRLQVA GRKGFPHVIYARLWRWPDLH KNELKHVKYCQYAFDLKCDS VCVNPYHYERVVSPG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq G6 _Entity.Polymer_author_seq_details 'Residues 6-9 are artifacts from the cloning site' _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 135 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . 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 yes EMBL ENST00000342988.7 . . . . . . . . . . . . . . . . 26945 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 6 GLY . 26945 1 2 7 ALA . 26945 1 3 8 MET . 26945 1 4 9 GLY . 26945 1 5 10 PRO . 26945 1 6 11 THR . 26945 1 7 12 SER . 26945 1 8 13 ASN . 26945 1 9 14 ASP . 26945 1 10 15 ALA . 26945 1 11 16 CYS . 26945 1 12 17 LEU . 26945 1 13 18 SER . 26945 1 14 19 ILE . 26945 1 15 20 VAL . 26945 1 16 21 HIS . 26945 1 17 22 SER . 26945 1 18 23 LEU . 26945 1 19 24 MET . 26945 1 20 25 CYS . 26945 1 21 26 HIS . 26945 1 22 27 ARG . 26945 1 23 28 GLN . 26945 1 24 29 GLY . 26945 1 25 30 GLY . 26945 1 26 31 GLU . 26945 1 27 32 SER . 26945 1 28 33 GLU . 26945 1 29 34 THR . 26945 1 30 35 PHE . 26945 1 31 36 ALA . 26945 1 32 37 LYS . 26945 1 33 38 ARG . 26945 1 34 39 ALA . 26945 1 35 40 ILE . 26945 1 36 41 GLU . 26945 1 37 42 SER . 26945 1 38 43 LEU . 26945 1 39 44 VAL . 26945 1 40 45 LYS . 26945 1 41 46 LYS . 26945 1 42 47 LEU . 26945 1 43 48 LYS . 26945 1 44 49 GLU . 26945 1 45 50 LYS . 26945 1 46 51 LYS . 26945 1 47 52 ASP . 26945 1 48 53 GLU . 26945 1 49 54 LEU . 26945 1 50 55 ASP . 26945 1 51 56 SER . 26945 1 52 57 LEU . 26945 1 53 58 ILE . 26945 1 54 59 THR . 26945 1 55 60 ALA . 26945 1 56 61 ILE . 26945 1 57 62 THR . 26945 1 58 63 THR . 26945 1 59 64 ASN . 26945 1 60 65 GLY . 26945 1 61 66 ALA . 26945 1 62 67 HIS . 26945 1 63 68 PRO . 26945 1 64 69 SER . 26945 1 65 70 LYS . 26945 1 66 71 CYS . 26945 1 67 72 VAL . 26945 1 68 73 THR . 26945 1 69 74 ILE . 26945 1 70 75 GLN . 26945 1 71 76 ARG . 26945 1 72 77 THR . 26945 1 73 78 LEU . 26945 1 74 79 ASP . 26945 1 75 80 GLY . 26945 1 76 81 ARG . 26945 1 77 82 LEU . 26945 1 78 83 GLN . 26945 1 79 84 VAL . 26945 1 80 85 ALA . 26945 1 81 86 GLY . 26945 1 82 87 ARG . 26945 1 83 88 LYS . 26945 1 84 89 GLY . 26945 1 85 90 PHE . 26945 1 86 91 PRO . 26945 1 87 92 HIS . 26945 1 88 93 VAL . 26945 1 89 94 ILE . 26945 1 90 95 TYR . 26945 1 91 96 ALA . 26945 1 92 97 ARG . 26945 1 93 98 LEU . 26945 1 94 99 TRP . 26945 1 95 100 ARG . 26945 1 96 101 TRP . 26945 1 97 102 PRO . 26945 1 98 103 ASP . 26945 1 99 104 LEU . 26945 1 100 105 HIS . 26945 1 101 106 LYS . 26945 1 102 107 ASN . 26945 1 103 108 GLU . 26945 1 104 109 LEU . 26945 1 105 110 LYS . 26945 1 106 111 HIS . 26945 1 107 112 VAL . 26945 1 108 113 LYS . 26945 1 109 114 TYR . 26945 1 110 115 CYS . 26945 1 111 116 GLN . 26945 1 112 117 TYR . 26945 1 113 118 ALA . 26945 1 114 119 PHE . 26945 1 115 120 ASP . 26945 1 116 121 LEU . 26945 1 117 122 LYS . 26945 1 118 123 CYS . 26945 1 119 124 ASP . 26945 1 120 125 SER . 26945 1 121 126 VAL . 26945 1 122 127 CYS . 26945 1 123 128 VAL . 26945 1 124 129 ASN . 26945 1 125 130 PRO . 26945 1 126 131 TYR . 26945 1 127 132 HIS . 26945 1 128 133 TYR . 26945 1 129 134 GLU . 26945 1 130 135 ARG . 26945 1 131 136 VAL . 26945 1 132 137 VAL . 26945 1 133 138 SER . 26945 1 134 139 PRO . 26945 1 135 140 GLY . 26945 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 26945 1 . ALA 2 2 26945 1 . MET 3 3 26945 1 . GLY 4 4 26945 1 . PRO 5 5 26945 1 . THR 6 6 26945 1 . SER 7 7 26945 1 . ASN 8 8 26945 1 . ASP 9 9 26945 1 . ALA 10 10 26945 1 . CYS 11 11 26945 1 . LEU 12 12 26945 1 . SER 13 13 26945 1 . ILE 14 14 26945 1 . VAL 15 15 26945 1 . HIS 16 16 26945 1 . SER 17 17 26945 1 . LEU 18 18 26945 1 . MET 19 19 26945 1 . CYS 20 20 26945 1 . HIS 21 21 26945 1 . ARG 22 22 26945 1 . GLN 23 23 26945 1 . GLY 24 24 26945 1 . GLY 25 25 26945 1 . GLU 26 26 26945 1 . SER 27 27 26945 1 . GLU 28 28 26945 1 . THR 29 29 26945 1 . PHE 30 30 26945 1 . ALA 31 31 26945 1 . LYS 32 32 26945 1 . ARG 33 33 26945 1 . ALA 34 34 26945 1 . ILE 35 35 26945 1 . GLU 36 36 26945 1 . SER 37 37 26945 1 . LEU 38 38 26945 1 . VAL 39 39 26945 1 . LYS 40 40 26945 1 . LYS 41 41 26945 1 . LEU 42 42 26945 1 . LYS 43 43 26945 1 . GLU 44 44 26945 1 . LYS 45 45 26945 1 . LYS 46 46 26945 1 . ASP 47 47 26945 1 . GLU 48 48 26945 1 . LEU 49 49 26945 1 . ASP 50 50 26945 1 . SER 51 51 26945 1 . LEU 52 52 26945 1 . ILE 53 53 26945 1 . THR 54 54 26945 1 . ALA 55 55 26945 1 . ILE 56 56 26945 1 . THR 57 57 26945 1 . THR 58 58 26945 1 . ASN 59 59 26945 1 . GLY 60 60 26945 1 . ALA 61 61 26945 1 . HIS 62 62 26945 1 . PRO 63 63 26945 1 . SER 64 64 26945 1 . LYS 65 65 26945 1 . CYS 66 66 26945 1 . VAL 67 67 26945 1 . THR 68 68 26945 1 . ILE 69 69 26945 1 . GLN 70 70 26945 1 . ARG 71 71 26945 1 . THR 72 72 26945 1 . LEU 73 73 26945 1 . ASP 74 74 26945 1 . GLY 75 75 26945 1 . ARG 76 76 26945 1 . LEU 77 77 26945 1 . GLN 78 78 26945 1 . VAL 79 79 26945 1 . ALA 80 80 26945 1 . GLY 81 81 26945 1 . ARG 82 82 26945 1 . LYS 83 83 26945 1 . GLY 84 84 26945 1 . PHE 85 85 26945 1 . PRO 86 86 26945 1 . HIS 87 87 26945 1 . VAL 88 88 26945 1 . ILE 89 89 26945 1 . TYR 90 90 26945 1 . ALA 91 91 26945 1 . ARG 92 92 26945 1 . LEU 93 93 26945 1 . TRP 94 94 26945 1 . ARG 95 95 26945 1 . TRP 96 96 26945 1 . PRO 97 97 26945 1 . ASP 98 98 26945 1 . LEU 99 99 26945 1 . HIS 100 100 26945 1 . LYS 101 101 26945 1 . ASN 102 102 26945 1 . GLU 103 103 26945 1 . LEU 104 104 26945 1 . LYS 105 105 26945 1 . HIS 106 106 26945 1 . VAL 107 107 26945 1 . LYS 108 108 26945 1 . TYR 109 109 26945 1 . CYS 110 110 26945 1 . GLN 111 111 26945 1 . TYR 112 112 26945 1 . ALA 113 113 26945 1 . PHE 114 114 26945 1 . ASP 115 115 26945 1 . LEU 116 116 26945 1 . LYS 117 117 26945 1 . CYS 118 118 26945 1 . ASP 119 119 26945 1 . SER 120 120 26945 1 . VAL 121 121 26945 1 . CYS 122 122 26945 1 . VAL 123 123 26945 1 . ASN 124 124 26945 1 . PRO 125 125 26945 1 . TYR 126 126 26945 1 . HIS 127 127 26945 1 . TYR 128 128 26945 1 . GLU 129 129 26945 1 . ARG 130 130 26945 1 . VAL 131 131 26945 1 . VAL 132 132 26945 1 . SER 133 133 26945 1 . PRO 134 134 26945 1 . GLY 135 135 26945 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 26945 _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 $SMAD4 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26945 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 26945 _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 $SMAD4 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . petM11 . . . 26945 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26945 _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 SMAD4 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $SMAD4 . . 300 . . uM 10 . . . 26945 1 2 D2O [U-2H] . . . . . . 10 . . '% v/v' 1 . . . 26945 1 3 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 26945 1 4 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 26945 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 26945 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 26945 _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 5.5 . pH 26945 1 pressure 1 . atm 26945 1 temperature 298 . K 26945 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26945 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26945 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26945 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26945 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26945 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26945 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 26945 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 26945 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26945 3 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 26945 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26945 _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 . 600 . . . 26945 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 26945 _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 . . . . . . . . . . . . . . . . 26945 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26945 1 3 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26945 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 26945 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26945 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26945 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26945 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 26945 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 26945 1 2 '3D HNCACB' . . . 26945 1 3 '3D HN(CO)CACB' . . . 26945 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.Ambiguity_set_ID _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 GLY CA C 13 41.419 0.2 . . . . . . . 6 GLY CA . 26945 1 2 . 1 1 2 2 ALA H H 1 8.499 0.02 . . . . . . . 7 ALA HN . 26945 1 3 . 1 1 2 2 ALA CA C 13 50.500 0.066 . . . . . . . 7 ALA CA . 26945 1 4 . 1 1 2 2 ALA CB C 13 16.989 0.2 . . . . . . . 7 ALA CB . 26945 1 5 . 1 1 2 2 ALA N N 15 124.622 0.2 . . . . . . . 7 ALA N . 26945 1 6 . 1 1 3 3 MET H H 1 8.112 0.02 . . . . . . . 8 MET HN . 26945 1 7 . 1 1 3 3 MET CA C 13 53.595 0.2 . . . . . . . 8 MET CA . 26945 1 8 . 1 1 3 3 MET CB C 13 27.446 0.096 . . . . . . . 8 MET CB . 26945 1 9 . 1 1 3 3 MET N N 15 119.521 0.2 . . . . . . . 8 MET N . 26945 1 10 . 1 1 4 4 GLY H H 1 8.548 0.02 . . . . . . . 9 GLY HN . 26945 1 11 . 1 1 4 4 GLY CA C 13 43.816 0.2 . . . . . . . 9 GLY CA . 26945 1 12 . 1 1 4 4 GLY N N 15 110.199 0.2 . . . . . . . 9 GLY N . 26945 1 13 . 1 1 5 5 PRO CA C 13 61.146 0.2 . . . . . . . 10 PRO CA . 26945 1 14 . 1 1 5 5 PRO CB C 13 30.414 0.2 . . . . . . . 10 PRO CB . 26945 1 15 . 1 1 6 6 THR H H 1 8.316 0.02 . . . . . . . 11 THR HN . 26945 1 16 . 1 1 6 6 THR CA C 13 59.562 0.2 . . . . . . . 11 THR CA . 26945 1 17 . 1 1 6 6 THR CB C 13 68.990 0.2 . . . . . . . 11 THR CB . 26945 1 18 . 1 1 6 6 THR N N 15 113.794 0.2 . . . . . . . 11 THR N . 26945 1 19 . 1 1 7 7 SER H H 1 8.503 0.02 . . . . . . . 12 SER HN . 26945 1 20 . 1 1 7 7 SER CA C 13 56.799 0.2 . . . . . . . 12 SER CA . 26945 1 21 . 1 1 7 7 SER CB C 13 61.394 0.2 . . . . . . . 12 SER CB . 26945 1 22 . 1 1 7 7 SER N N 15 117.557 0.2 . . . . . . . 12 SER N . 26945 1 23 . 1 1 8 8 ASN H H 1 8.173 0.02 . . . . . . . 13 ASN HN . 26945 1 24 . 1 1 8 8 ASN CA C 13 51.619 0.2 . . . . . . . 13 ASN CA . 26945 1 25 . 1 1 8 8 ASN CB C 13 36.520 0.2 . . . . . . . 13 ASN CB . 26945 1 26 . 1 1 8 8 ASN N N 15 121.072 0.2 . . . . . . . 13 ASN N . 26945 1 27 . 1 1 9 9 ASP H H 1 7.951 0.02 . . . . . . . 14 ASP HN . 26945 1 28 . 1 1 9 9 ASP CA C 13 53.121 0.036 . . . . . . . 14 ASP CA . 26945 1 29 . 1 1 9 9 ASP CB C 13 39.374 0.036 . . . . . . . 14 ASP CB . 26945 1 30 . 1 1 9 9 ASP N N 15 121.486 0.2 . . . . . . . 14 ASP N . 26945 1 31 . 1 1 10 10 ALA H H 1 8.265 0.02 . . . . . . . 15 ALA HN . 26945 1 32 . 1 1 10 10 ALA CA C 13 51.656 0.109 . . . . . . . 15 ALA CA . 26945 1 33 . 1 1 10 10 ALA CB C 13 16.642 0.046 . . . . . . . 15 ALA CB . 26945 1 34 . 1 1 10 10 ALA N N 15 124.708 0.2 . . . . . . . 15 ALA N . 26945 1 35 . 1 1 11 11 CYS H H 1 8.379 0.02 . . . . . . . 16 CYS HN . 26945 1 36 . 1 1 11 11 CYS CA C 13 60.081 0.2 . . . . . . . 16 CYS CA . 26945 1 37 . 1 1 11 11 CYS CB C 13 24.770 0.006 . . . . . . . 16 CYS CB . 26945 1 38 . 1 1 11 11 CYS N N 15 118.712 0.2 . . . . . . . 16 CYS N . 26945 1 39 . 1 1 12 12 LEU H H 1 8.151 0.02 . . . . . . . 17 LEU HN . 26945 1 40 . 1 1 12 12 LEU CA C 13 55.777 0.2 . . . . . . . 17 LEU CA . 26945 1 41 . 1 1 12 12 LEU CB C 13 39.292 0.073 . . . . . . . 17 LEU CB . 26945 1 42 . 1 1 12 12 LEU N N 15 120.391 0.2 . . . . . . . 17 LEU N . 26945 1 43 . 1 1 13 13 SER H H 1 7.674 0.02 . . . . . . . 18 SER HN . 26945 1 44 . 1 1 13 13 SER CA C 13 58.914 0.2 . . . . . . . 18 SER CA . 26945 1 45 . 1 1 13 13 SER CB C 13 61.330 0.137 . . . . . . . 18 SER CB . 26945 1 46 . 1 1 13 13 SER N N 15 115.903 0.2 . . . . . . . 18 SER N . 26945 1 47 . 1 1 14 14 ILE H H 1 7.682 0.02 . . . . . . . 19 ILE HN . 26945 1 48 . 1 1 14 14 ILE CA C 13 63.449 0.2 . . . . . . . 19 ILE CA . 26945 1 49 . 1 1 14 14 ILE CB C 13 36.220 0.2 . . . . . . . 19 ILE CB . 26945 1 50 . 1 1 14 14 ILE N N 15 124.433 0.2 . . . . . . . 19 ILE N . 26945 1 51 . 1 1 15 15 VAL CA C 13 63.449 0.2 . . . . . . . 20 VAL CA . 26945 1 52 . 1 1 15 15 VAL CB C 13 29.827 0.2 . . . . . . . 20 VAL CB . 26945 1 53 . 1 1 16 16 HIS H H 1 9.489 0.02 . . . . . . . 21 HIS HN . 26945 1 54 . 1 1 16 16 HIS CA C 13 57.309 0.2 . . . . . . . 21 HIS CA . 26945 1 55 . 1 1 16 16 HIS CB C 13 26.141 0.2 . . . . . . . 21 HIS CB . 26945 1 56 . 1 1 16 16 HIS N N 15 117.784 0.2 . . . . . . . 21 HIS N . 26945 1 57 . 1 1 20 20 CYS H H 1 8.080 0.02 . . . . . . . 25 CYS HN . 26945 1 58 . 1 1 20 20 CYS CA C 13 55.740 0.2 . . . . . . . 25 CYS CA . 26945 1 59 . 1 1 20 20 CYS CB C 13 30.174 0.2 . . . . . . . 25 CYS CB . 26945 1 60 . 1 1 20 20 CYS N N 15 118.613 0.2 . . . . . . . 25 CYS N . 26945 1 61 . 1 1 21 21 HIS H H 1 7.489 0.02 . . . . . . . 26 HIS HN . 26945 1 62 . 1 1 21 21 HIS CA C 13 60.030 0.2 . . . . . . . 26 HIS CA . 26945 1 63 . 1 1 21 21 HIS CB C 13 24.448 0.2 . . . . . . . 26 HIS CB . 26945 1 64 . 1 1 21 21 HIS N N 15 116.902 0.2 . . . . . . . 26 HIS N . 26945 1 65 . 1 1 22 22 ARG H H 1 7.151 0.02 . . . . . . . 27 ARG HN . 26945 1 66 . 1 1 22 22 ARG CA C 13 53.585 0.369 . . . . . . . 27 ARG CA . 26945 1 67 . 1 1 22 22 ARG CB C 13 27.625 0.069 . . . . . . . 27 ARG CB . 26945 1 68 . 1 1 22 22 ARG N N 15 115.644 0.2 . . . . . . . 27 ARG N . 26945 1 69 . 1 1 23 23 GLN H H 1 8.240 0.02 . . . . . . . 28 GLN HN . 26945 1 70 . 1 1 23 23 GLN CA C 13 53.881 0.2 . . . . . . . 28 GLN CA . 26945 1 71 . 1 1 23 23 GLN CB C 13 27.183 0.2 . . . . . . . 28 GLN CB . 26945 1 72 . 1 1 23 23 GLN N N 15 122.078 0.2 . . . . . . . 28 GLN N . 26945 1 73 . 1 1 24 24 GLY H H 1 8.340 0.02 . . . . . . . 29 GLY HN . 26945 1 74 . 1 1 24 24 GLY CA C 13 43.158 0.2 . . . . . . . 29 GLY CA . 26945 1 75 . 1 1 24 24 GLY N N 15 111.362 0.2 . . . . . . . 29 GLY N . 26945 1 76 . 1 1 25 25 GLY H H 1 8.184 0.02 . . . . . . . 30 GLY HN . 26945 1 77 . 1 1 25 25 GLY CA C 13 43.627 0.2 . . . . . . . 30 GLY CA . 26945 1 78 . 1 1 25 25 GLY N N 15 109.675 0.2 . . . . . . . 30 GLY N . 26945 1 79 . 1 1 26 26 GLU H H 1 7.608 0.02 . . . . . . . 31 GLU HN . 26945 1 80 . 1 1 26 26 GLU CA C 13 52.459 0.2 . . . . . . . 31 GLU CA . 26945 1 81 . 1 1 26 26 GLU CB C 13 29.685 0.2 . . . . . . . 31 GLU CB . 26945 1 82 . 1 1 26 26 GLU N N 15 119.342 0.2 . . . . . . . 31 GLU N . 26945 1 83 . 1 1 27 27 SER H H 1 8.796 0.02 . . . . . . . 32 SER HN . 26945 1 84 . 1 1 27 27 SER CA C 13 55.614 0.063 . . . . . . . 32 SER CA . 26945 1 85 . 1 1 27 27 SER CB C 13 62.490 0.2 . . . . . . . 32 SER CB . 26945 1 86 . 1 1 27 27 SER N N 15 118.660 0.2 . . . . . . . 32 SER N . 26945 1 87 . 1 1 28 28 GLU H H 1 8.875 0.02 . . . . . . . 33 GLU HN . 26945 1 88 . 1 1 28 28 GLU CA C 13 58.200 0.2 . . . . . . . 33 GLU CA . 26945 1 89 . 1 1 28 28 GLU CB C 13 27.760 0.094 . . . . . . . 33 GLU CB . 26945 1 90 . 1 1 28 28 GLU N N 15 125.082 0.2 . . . . . . . 33 GLU N . 26945 1 91 . 1 1 29 29 THR H H 1 7.868 0.02 . . . . . . . 34 THR HN . 26945 1 92 . 1 1 29 29 THR CA C 13 63.594 0.031 . . . . . . . 34 THR CA . 26945 1 93 . 1 1 29 29 THR CB C 13 66.843 0.126 . . . . . . . 34 THR CB . 26945 1 94 . 1 1 29 29 THR N N 15 112.854 0.2 . . . . . . . 34 THR N . 26945 1 95 . 1 1 30 30 PHE H H 1 7.712 0.02 . . . . . . . 35 PHE HN . 26945 1 96 . 1 1 30 30 PHE CA C 13 59.571 0.2 . . . . . . . 35 PHE CA . 26945 1 97 . 1 1 30 30 PHE CB C 13 37.318 0.063 . . . . . . . 35 PHE CB . 26945 1 98 . 1 1 30 30 PHE N N 15 123.330 0.2 . . . . . . . 35 PHE N . 26945 1 99 . 1 1 31 31 ALA H H 1 8.155 0.02 . . . . . . . 36 ALA HN . 26945 1 100 . 1 1 31 31 ALA CA C 13 53.438 0.095 . . . . . . . 36 ALA CA . 26945 1 101 . 1 1 31 31 ALA CB C 13 16.721 0.032 . . . . . . . 36 ALA CB . 26945 1 102 . 1 1 31 31 ALA N N 15 120.327 0.2 . . . . . . . 36 ALA N . 26945 1 103 . 1 1 32 32 LYS H H 1 8.227 0.02 . . . . . . . 37 LYS HN . 26945 1 104 . 1 1 32 32 LYS CA C 13 58.516 0.126 . . . . . . . 37 LYS CA . 26945 1 105 . 1 1 32 32 LYS CB C 13 30.430 0.075 . . . . . . . 37 LYS CB . 26945 1 106 . 1 1 32 32 LYS N N 15 117.798 0.2 . . . . . . . 37 LYS N . 26945 1 107 . 1 1 33 33 ARG H H 1 7.597 0.02 . . . . . . . 38 ARG HN . 26945 1 108 . 1 1 33 33 ARG CA C 13 56.591 0.158 . . . . . . . 38 ARG CA . 26945 1 109 . 1 1 33 33 ARG CB C 13 28.423 0.063 . . . . . . . 38 ARG CB . 26945 1 110 . 1 1 33 33 ARG N N 15 118.399 0.2 . . . . . . . 38 ARG N . 26945 1 111 . 1 1 34 34 ALA H H 1 8.689 0.02 . . . . . . . 39 ALA HN . 26945 1 112 . 1 1 34 34 ALA CA C 13 52.743 0.031 . . . . . . . 39 ALA CA . 26945 1 113 . 1 1 34 34 ALA CB C 13 14.764 0.031 . . . . . . . 39 ALA CB . 26945 1 114 . 1 1 34 34 ALA N N 15 123.326 0.2 . . . . . . . 39 ALA N . 26945 1 115 . 1 1 35 35 ILE H H 1 8.685 0.02 . . . . . . . 40 ILE HN . 26945 1 116 . 1 1 35 35 ILE CA C 13 64.729 0.032 . . . . . . . 40 ILE CA . 26945 1 117 . 1 1 35 35 ILE CB C 13 35.110 0.063 . . . . . . . 40 ILE CB . 26945 1 118 . 1 1 35 35 ILE N N 15 124.084 0.2 . . . . . . . 40 ILE N . 26945 1 119 . 1 1 36 36 GLU H H 1 8.932 0.02 . . . . . . . 41 GLU HN . 26945 1 120 . 1 1 36 36 GLU CA C 13 58.390 0.2 . . . . . . . 41 GLU CA . 26945 1 121 . 1 1 36 36 GLU CB C 13 27.445 0.031 . . . . . . . 41 GLU CB . 26945 1 122 . 1 1 36 36 GLU N N 15 121.893 0.2 . . . . . . . 41 GLU N . 26945 1 123 . 1 1 37 37 SER H H 1 7.639 0.02 . . . . . . . 42 SER HN . 26945 1 124 . 1 1 37 37 SER CA C 13 58.674 0.410 . . . . . . . 42 SER CA . 26945 1 125 . 1 1 37 37 SER CB C 13 61.324 0.031 . . . . . . . 42 SER CB . 26945 1 126 . 1 1 37 37 SER N N 15 111.578 0.2 . . . . . . . 42 SER N . 26945 1 127 . 1 1 38 38 LEU H H 1 7.012 0.02 . . . . . . . 43 LEU HN . 26945 1 128 . 1 1 38 38 LEU CA C 13 55.929 0.2 . . . . . . . 43 LEU CA . 26945 1 129 . 1 1 38 38 LEU CB C 13 39.000 0.2 . . . . . . . 43 LEU CB . 26945 1 130 . 1 1 38 38 LEU N N 15 121.383 0.2 . . . . . . . 43 LEU N . 26945 1 131 . 1 1 39 39 VAL H H 1 8.446 0.02 . . . . . . . 44 VAL HN . 26945 1 132 . 1 1 39 39 VAL CA C 13 65.464 0.2 . . . . . . . 44 VAL CA . 26945 1 133 . 1 1 39 39 VAL CB C 13 29.495 0.2 . . . . . . . 44 VAL CB . 26945 1 134 . 1 1 39 39 VAL N N 15 118.346 0.2 . . . . . . . 44 VAL N . 26945 1 135 . 1 1 40 40 LYS H H 1 7.945 0.02 . . . . . . . 45 LYS HN . 26945 1 136 . 1 1 40 40 LYS CA C 13 57.885 0.2 . . . . . . . 45 LYS CA . 26945 1 137 . 1 1 40 40 LYS CB C 13 30.253 0.2 . . . . . . . 45 LYS CB . 26945 1 138 . 1 1 40 40 LYS N N 15 118.294 0.2 . . . . . . . 45 LYS N . 26945 1 139 . 1 1 41 41 LYS H H 1 7.426 0.02 . . . . . . . 46 LYS HN . 26945 1 140 . 1 1 41 41 LYS CA C 13 56.686 0.2 . . . . . . . 46 LYS CA . 26945 1 141 . 1 1 41 41 LYS CB C 13 30.189 0.2 . . . . . . . 46 LYS CB . 26945 1 142 . 1 1 41 41 LYS N N 15 119.035 0.2 . . . . . . . 46 LYS N . 26945 1 143 . 1 1 42 42 LEU H H 1 7.701 0.02 . . . . . . . 47 LEU HN . 26945 1 144 . 1 1 42 42 LEU CA C 13 52.586 0.2 . . . . . . . 47 LEU CA . 26945 1 145 . 1 1 42 42 LEU CB C 13 41.230 0.2 . . . . . . . 47 LEU CB . 26945 1 146 . 1 1 42 42 LEU N N 15 119.547 0.2 . . . . . . . 47 LEU N . 26945 1 147 . 1 1 43 43 LYS H H 1 7.314 0.02 . . . . . . . 48 LYS HN . 26945 1 148 . 1 1 43 43 LYS CA C 13 57.507 0.226 . . . . . . . 48 LYS CA . 26945 1 149 . 1 1 43 43 LYS CB C 13 30.429 0.2 . . . . . . . 48 LYS CB . 26945 1 150 . 1 1 43 43 LYS N N 15 121.137 0.2 . . . . . . . 48 LYS N . 26945 1 151 . 1 1 44 44 GLU H H 1 7.974 0.02 . . . . . . . 49 GLU HN . 26945 1 152 . 1 1 44 44 GLU CA C 13 53.954 0.2 . . . . . . . 49 GLU CA . 26945 1 153 . 1 1 44 44 GLU CB C 13 27.270 0.2 . . . . . . . 49 GLU CB . 26945 1 154 . 1 1 44 44 GLU N N 15 115.047 0.2 . . . . . . . 49 GLU N . 26945 1 155 . 1 1 45 45 LYS H H 1 8.592 0.02 . . . . . . . 50 LYS HN . 26945 1 156 . 1 1 45 45 LYS CA C 13 53.370 0.2 . . . . . . . 50 LYS CA . 26945 1 157 . 1 1 45 45 LYS CB C 13 27.110 0.2 . . . . . . . 50 LYS CB . 26945 1 158 . 1 1 45 45 LYS N N 15 119.860 0.2 . . . . . . . 50 LYS N . 26945 1 159 . 1 1 46 46 LYS H H 1 7.550 0.02 . . . . . . . 51 LYS HN . 26945 1 160 . 1 1 46 46 LYS CA C 13 54.027 0.2 . . . . . . . 51 LYS CA . 26945 1 161 . 1 1 46 46 LYS CB C 13 27.329 0.2 . . . . . . . 51 LYS CB . 26945 1 162 . 1 1 46 46 LYS N N 15 122.641 0.2 . . . . . . . 51 LYS N . 26945 1 163 . 1 1 47 47 ASP H H 1 8.274 0.02 . . . . . . . 52 ASP HN . 26945 1 164 . 1 1 47 47 ASP CB C 13 37.176 0.2 . . . . . . . 52 ASP CB . 26945 1 165 . 1 1 47 47 ASP N N 15 120.211 0.2 . . . . . . . 52 ASP N . 26945 1 166 . 1 1 49 49 LEU CA C 13 56.142 0.2 . . . . . . . 54 LEU CA . 26945 1 167 . 1 1 49 49 LEU CB C 13 39.438 0.2 . . . . . . . 54 LEU CB . 26945 1 168 . 1 1 50 50 ASP H H 1 8.225 0.02 . . . . . . . 55 ASP HN . 26945 1 169 . 1 1 50 50 ASP CA C 13 55.631 0.2 . . . . . . . 55 ASP CA . 26945 1 170 . 1 1 50 50 ASP CB C 13 39.000 0.2 . . . . . . . 55 ASP CB . 26945 1 171 . 1 1 50 50 ASP N N 15 119.431 0.2 . . . . . . . 55 ASP N . 26945 1 172 . 1 1 51 51 SER H H 1 7.617 0.02 . . . . . . . 56 SER HN . 26945 1 173 . 1 1 51 51 SER CA C 13 60.345 0.063 . . . . . . . 56 SER CA . 26945 1 174 . 1 1 51 51 SER N N 15 117.794 0.2 . . . . . . . 56 SER N . 26945 1 175 . 1 1 52 52 LEU H H 1 7.862 0.02 . . . . . . . 57 LEU HN . 26945 1 176 . 1 1 52 52 LEU CA C 13 55.992 0.2 . . . . . . . 57 LEU CA . 26945 1 177 . 1 1 52 52 LEU CB C 13 38.832 0.2 . . . . . . . 57 LEU CB . 26945 1 178 . 1 1 52 52 LEU N N 15 121.797 0.2 . . . . . . . 57 LEU N . 26945 1 179 . 1 1 53 53 ILE H H 1 8.197 0.02 . . . . . . . 58 ILE HN . 26945 1 180 . 1 1 53 53 ILE CA C 13 63.626 0.2 . . . . . . . 58 ILE CA . 26945 1 181 . 1 1 53 53 ILE CB C 13 36.404 0.031 . . . . . . . 58 ILE CB . 26945 1 182 . 1 1 53 53 ILE N N 15 117.691 0.2 . . . . . . . 58 ILE N . 26945 1 183 . 1 1 54 54 THR H H 1 8.460 0.02 . . . . . . . 59 THR HN . 26945 1 184 . 1 1 54 54 THR CA C 13 64.698 0.063 . . . . . . . 59 THR CA . 26945 1 185 . 1 1 54 54 THR CB C 13 67.159 0.2 . . . . . . . 59 THR CB . 26945 1 186 . 1 1 54 54 THR N N 15 120.827 0.2 . . . . . . . 59 THR N . 26945 1 187 . 1 1 55 55 ALA H H 1 8.464 0.02 . . . . . . . 60 ALA HN . 26945 1 188 . 1 1 55 55 ALA CA C 13 53.910 0.063 . . . . . . . 60 ALA CA . 26945 1 189 . 1 1 55 55 ALA CB C 13 15.932 0.063 . . . . . . . 60 ALA CB . 26945 1 190 . 1 1 55 55 ALA N N 15 126.961 0.2 . . . . . . . 60 ALA N . 26945 1 191 . 1 1 56 56 ILE H H 1 7.975 0.02 . . . . . . . 61 ILE HN . 26945 1 192 . 1 1 56 56 ILE CA C 13 60.282 0.2 . . . . . . . 61 ILE CA . 26945 1 193 . 1 1 56 56 ILE CB C 13 33.533 0.2 . . . . . . . 61 ILE CB . 26945 1 194 . 1 1 56 56 ILE N N 15 113.373 0.2 . . . . . . . 61 ILE N . 26945 1 195 . 1 1 57 57 THR H H 1 8.078 0.02 . . . . . . . 62 THR HN . 26945 1 196 . 1 1 57 57 THR CA C 13 62.900 0.220 . . . . . . . 62 THR CA . 26945 1 197 . 1 1 57 57 THR CB C 13 67.159 0.2 . . . . . . . 62 THR CB . 26945 1 198 . 1 1 57 57 THR N N 15 109.675 0.2 . . . . . . . 62 THR N . 26945 1 199 . 1 1 58 58 THR H H 1 7.061 0.02 . . . . . . . 63 THR HN . 26945 1 200 . 1 1 58 58 THR CA C 13 59.304 0.031 . . . . . . . 63 THR CA . 26945 1 201 . 1 1 58 58 THR CB C 13 68.168 0.063 . . . . . . . 63 THR CB . 26945 1 202 . 1 1 58 58 THR N N 15 108.832 0.2 . . . . . . . 63 THR N . 26945 1 203 . 1 1 59 59 ASN H H 1 7.591 0.02 . . . . . . . 64 ASN HN . 26945 1 204 . 1 1 59 59 ASN CA C 13 51.828 0.063 . . . . . . . 64 ASN CA . 26945 1 205 . 1 1 59 59 ASN CB C 13 34.952 0.158 . . . . . . . 64 ASN CB . 26945 1 206 . 1 1 59 59 ASN N N 15 122.623 0.2 . . . . . . . 64 ASN N . 26945 1 207 . 1 1 60 60 GLY H H 1 8.320 0.02 . . . . . . . 65 GLY HN . 26945 1 208 . 1 1 60 60 GLY CA C 13 43.343 0.094 . . . . . . . 65 GLY CA . 26945 1 209 . 1 1 61 61 ALA H H 1 7.221 0.02 . . . . . . . 66 ALA HN . 26945 1 210 . 1 1 61 61 ALA CA C 13 52.597 0.201 . . . . . . . 66 ALA CA . 26945 1 211 . 1 1 61 61 ALA CB C 13 16.485 0.112 . . . . . . . 66 ALA CB . 26945 1 212 . 1 1 61 61 ALA N N 15 122.666 0.2 . . . . . . . 66 ALA N . 26945 1 213 . 1 1 62 62 HIS H H 1 7.466 0.02 . . . . . . . 67 HIS HN . 26945 1 214 . 1 1 62 62 HIS CA C 13 49.846 0.2 . . . . . . . 67 HIS CA . 26945 1 215 . 1 1 62 62 HIS CB C 13 27.463 0.2 . . . . . . . 67 HIS CB . 26945 1 216 . 1 1 62 62 HIS N N 15 114.800 0.2 . . . . . . . 67 HIS N . 26945 1 217 . 1 1 63 63 PRO CA C 13 59.462 0.2 . . . . . . . 68 PRO CA . 26945 1 218 . 1 1 63 63 PRO CB C 13 31.180 0.2 . . . . . . . 68 PRO CB . 26945 1 219 . 1 1 64 64 SER H H 1 8.078 0.02 . . . . . . . 69 SER HN . 26945 1 220 . 1 1 64 64 SER CA C 13 54.163 0.2 . . . . . . . 69 SER CA . 26945 1 221 . 1 1 64 64 SER CB C 13 62.490 0.2 . . . . . . . 69 SER CB . 26945 1 222 . 1 1 64 64 SER N N 15 120.896 0.2 . . . . . . . 69 SER N . 26945 1 223 . 1 1 65 65 LYS H H 1 7.972 0.02 . . . . . . . 70 LYS HN . 26945 1 224 . 1 1 65 65 LYS CA C 13 53.572 0.2 . . . . . . . 70 LYS CA . 26945 1 225 . 1 1 65 65 LYS CB C 13 31.414 0.2 . . . . . . . 70 LYS CB . 26945 1 226 . 1 1 65 65 LYS N N 15 122.636 0.2 . . . . . . . 70 LYS N . 26945 1 227 . 1 1 66 66 CYS H H 1 8.080 0.02 . . . . . . . 71 CYS HN . 26945 1 228 . 1 1 66 66 CYS CA C 13 61.324 0.031 . . . . . . . 71 CYS CA . 26945 1 229 . 1 1 66 66 CYS CB C 13 32.896 0.158 . . . . . . . 71 CYS CB . 26945 1 230 . 1 1 66 66 CYS N N 15 118.595 0.2 . . . . . . . 71 CYS N . 26945 1 231 . 1 1 67 67 VAL H H 1 7.974 0.02 . . . . . . . 72 VAL HN . 26945 1 232 . 1 1 67 67 VAL CA C 13 59.021 0.189 . . . . . . . 72 VAL CA . 26945 1 233 . 1 1 67 67 VAL CB C 13 32.208 0.189 . . . . . . . 72 VAL CB . 26945 1 234 . 1 1 67 67 VAL N N 15 124.336 0.2 . . . . . . . 72 VAL N . 26945 1 235 . 1 1 68 68 THR H H 1 8.965 0.02 . . . . . . . 73 THR HN . 26945 1 236 . 1 1 68 68 THR CA C 13 57.854 0.095 . . . . . . . 73 THR CA . 26945 1 237 . 1 1 68 68 THR CB C 13 70.376 0.2 . . . . . . . 73 THR CB . 26945 1 238 . 1 1 68 68 THR N N 15 117.751 0.2 . . . . . . . 73 THR N . 26945 1 239 . 1 1 69 69 ILE H H 1 8.017 0.02 . . . . . . . 74 ILE HN . 26945 1 240 . 1 1 69 69 ILE CA C 13 57.191 0.063 . . . . . . . 74 ILE CA . 26945 1 241 . 1 1 69 69 ILE CB C 13 39.716 0.2 . . . . . . . 74 ILE CB . 26945 1 242 . 1 1 69 69 ILE N N 15 112.951 0.2 . . . . . . . 74 ILE N . 26945 1 243 . 1 1 70 70 GLN H H 1 8.461 0.02 . . . . . . . 75 GLN HN . 26945 1 244 . 1 1 70 70 GLN CA C 13 55.299 0.315 . . . . . . . 75 GLN CA . 26945 1 245 . 1 1 70 70 GLN CB C 13 27.224 0.2 . . . . . . . 75 GLN CB . 26945 1 246 . 1 1 70 70 GLN N N 15 122.378 0.2 . . . . . . . 75 GLN N . 26945 1 247 . 1 1 71 71 ARG H H 1 8.228 0.02 . . . . . . . 76 ARG HN . 26945 1 248 . 1 1 71 71 ARG CA C 13 54.509 0.031 . . . . . . . 76 ARG CA . 26945 1 249 . 1 1 71 71 ARG CB C 13 29.400 0.031 . . . . . . . 76 ARG CB . 26945 1 250 . 1 1 71 71 ARG N N 15 125.945 0.2 . . . . . . . 76 ARG N . 26945 1 251 . 1 1 72 72 THR H H 1 8.046 0.02 . . . . . . . 77 THR HN . 26945 1 252 . 1 1 72 72 THR CA C 13 58.390 0.2 . . . . . . . 77 THR CA . 26945 1 253 . 1 1 72 72 THR CB C 13 68.799 0.2 . . . . . . . 77 THR CB . 26945 1 254 . 1 1 72 72 THR N N 15 117.829 0.2 . . . . . . . 77 THR N . 26945 1 255 . 1 1 73 73 LEU H H 1 8.456 0.02 . . . . . . . 78 LEU HN . 26945 1 256 . 1 1 73 73 LEU CA C 13 56.288 0.2 . . . . . . . 78 LEU CA . 26945 1 257 . 1 1 73 73 LEU CB C 13 39.558 0.031 . . . . . . . 78 LEU CB . 26945 1 258 . 1 1 73 73 LEU N N 15 121.675 0.2 . . . . . . . 78 LEU N . 26945 1 259 . 1 1 74 74 ASP H H 1 7.973 0.02 . . . . . . . 79 ASP HN . 26945 1 260 . 1 1 74 74 ASP CA C 13 51.042 0.034 . . . . . . . 79 ASP CA . 26945 1 261 . 1 1 74 74 ASP CB C 13 38.927 0.031 . . . . . . . 79 ASP CB . 26945 1 262 . 1 1 74 74 ASP N N 15 115.644 0.2 . . . . . . . 79 ASP N . 26945 1 263 . 1 1 75 75 GLY H H 1 7.637 0.02 . . . . . . . 80 GLY HN . 26945 1 264 . 1 1 75 75 GLY CA C 13 43.816 0.2 . . . . . . . 80 GLY CA . 26945 1 265 . 1 1 75 75 GLY N N 15 110.665 0.2 . . . . . . . 80 GLY N . 26945 1 266 . 1 1 76 76 ARG H H 1 7.876 0.02 . . . . . . . 81 ARG HN . 26945 1 267 . 1 1 76 76 ARG CA C 13 53.753 0.031 . . . . . . . 81 ARG CA . 26945 1 268 . 1 1 76 76 ARG CB C 13 29.590 0.095 . . . . . . . 81 ARG CB . 26945 1 269 . 1 1 76 76 ARG N N 15 118.294 0.2 . . . . . . . 81 ARG N . 26945 1 270 . 1 1 77 77 LEU H H 1 8.920 0.02 . . . . . . . 82 LEU HN . 26945 1 271 . 1 1 77 77 LEU CA C 13 51.765 0.063 . . . . . . . 82 LEU CA . 26945 1 272 . 1 1 77 77 LEU CB C 13 43.564 0.2 . . . . . . . 82 LEU CB . 26945 1 273 . 1 1 77 77 LEU N N 15 124.187 0.2 . . . . . . . 82 LEU N . 26945 1 274 . 1 1 78 78 GLN H H 1 8.292 0.02 . . . . . . . 83 GLN HN . 26945 1 275 . 1 1 78 78 GLN CA C 13 52.681 0.032 . . . . . . . 83 GLN CA . 26945 1 276 . 1 1 78 78 GLN CB C 13 27.571 0.095 . . . . . . . 83 GLN CB . 26945 1 277 . 1 1 78 78 GLN N N 15 125.169 0.2 . . . . . . . 83 GLN N . 26945 1 278 . 1 1 79 79 VAL H H 1 8.711 0.02 . . . . . . . 84 VAL HN . 26945 1 279 . 1 1 79 79 VAL CA C 13 59.021 0.063 . . . . . . . 84 VAL CA . 26945 1 280 . 1 1 79 79 VAL CB C 13 32.082 0.063 . . . . . . . 84 VAL CB . 26945 1 281 . 1 1 79 79 VAL N N 15 127.065 0.2 . . . . . . . 84 VAL N . 26945 1 282 . 1 1 80 80 ALA H H 1 8.942 0.02 . . . . . . . 85 ALA HN . 26945 1 283 . 1 1 80 80 ALA CA C 13 50.977 0.158 . . . . . . . 85 ALA CA . 26945 1 284 . 1 1 80 80 ALA CB C 13 16.531 0.031 . . . . . . . 85 ALA CB . 26945 1 285 . 1 1 80 80 ALA N N 15 129.752 0.2 . . . . . . . 85 ALA N . 26945 1 286 . 1 1 81 81 GLY H H 1 8.375 0.02 . . . . . . . 86 GLY HN . 26945 1 287 . 1 1 81 81 GLY CA C 13 43.438 0.2 . . . . . . . 86 GLY CA . 26945 1 288 . 1 1 81 81 GLY N N 15 105.134 0.2 . . . . . . . 86 GLY N . 26945 1 289 . 1 1 82 82 ARG H H 1 8.099 0.02 . . . . . . . 87 ARG HN . 26945 1 290 . 1 1 82 82 ARG CA C 13 52.522 0.2 . . . . . . . 87 ARG CA . 26945 1 291 . 1 1 82 82 ARG CB C 13 30.820 0.2 . . . . . . . 87 ARG CB . 26945 1 292 . 1 1 82 82 ARG N N 15 122.550 0.2 . . . . . . . 87 ARG N . 26945 1 293 . 1 1 83 83 LYS H H 1 8.342 0.02 . . . . . . . 88 LYS HN . 26945 1 294 . 1 1 83 83 LYS CA C 13 52.964 0.2 . . . . . . . 88 LYS CA . 26945 1 295 . 1 1 83 83 LYS CB C 13 33.028 0.2 . . . . . . . 88 LYS CB . 26945 1 296 . 1 1 83 83 LYS N N 15 122.078 0.2 . . . . . . . 88 LYS N . 26945 1 297 . 1 1 84 84 GLY H H 1 8.100 0.02 . . . . . . . 89 GLY HN . 26945 1 298 . 1 1 84 84 GLY CA C 13 42.807 0.2 . . . . . . . 89 GLY CA . 26945 1 299 . 1 1 84 84 GLY N N 15 109.920 0.2 . . . . . . . 89 GLY N . 26945 1 300 . 1 1 85 85 PHE H H 1 9.128 0.02 . . . . . . . 90 PHE HN . 26945 1 301 . 1 1 85 85 PHE CA C 13 54.731 0.2 . . . . . . . 90 PHE CA . 26945 1 302 . 1 1 85 85 PHE CB C 13 36.183 0.2 . . . . . . . 90 PHE CB . 26945 1 303 . 1 1 85 85 PHE N N 15 122.973 0.2 . . . . . . . 90 PHE N . 26945 1 304 . 1 1 88 88 VAL CA C 13 63.750 0.2 . . . . . . . 93 VAL CA . 26945 1 305 . 1 1 88 88 VAL CB C 13 29.663 0.2 . . . . . . . 93 VAL CB . 26945 1 306 . 1 1 89 89 ILE H H 1 7.713 0.02 . . . . . . . 94 ILE HN . 26945 1 307 . 1 1 89 89 ILE CA C 13 63.218 0.2 . . . . . . . 94 ILE CA . 26945 1 308 . 1 1 89 89 ILE CB C 13 36.009 0.2 . . . . . . . 94 ILE CB . 26945 1 309 . 1 1 89 89 ILE N N 15 119.665 0.2 . . . . . . . 94 ILE N . 26945 1 310 . 1 1 90 90 TYR H H 1 7.309 0.02 . . . . . . . 95 TYR HN . 26945 1 311 . 1 1 90 90 TYR CA C 13 61.686 0.2 . . . . . . . 95 TYR CA . 26945 1 312 . 1 1 90 90 TYR CB C 13 35.134 0.146 . . . . . . . 95 TYR CB . 26945 1 313 . 1 1 90 90 TYR N N 15 115.265 0.2 . . . . . . . 95 TYR N . 26945 1 314 . 1 1 91 91 ALA H H 1 7.837 0.02 . . . . . . . 96 ALA HN . 26945 1 315 . 1 1 91 91 ALA CA C 13 53.532 0.2 . . . . . . . 96 ALA CA . 26945 1 316 . 1 1 91 91 ALA CB C 13 15.742 0.2 . . . . . . . 96 ALA CB . 26945 1 317 . 1 1 91 91 ALA N N 15 123.882 0.2 . . . . . . . 96 ALA N . 26945 1 318 . 1 1 92 92 ARG H H 1 8.562 0.02 . . . . . . . 97 ARG HN . 26945 1 319 . 1 1 92 92 ARG CA C 13 55.551 0.2 . . . . . . . 97 ARG CA . 26945 1 320 . 1 1 92 92 ARG CB C 13 28.991 0.0 . . . . . . . 97 ARG CB . 26945 1 321 . 1 1 92 92 ARG N N 15 124.084 0.2 . . . . . . . 97 ARG N . 26945 1 322 . 1 1 93 93 LEU H H 1 7.035 0.02 . . . . . . . 98 LEU HN . 26945 1 323 . 1 1 93 93 LEU CA C 13 55.128 0.2 . . . . . . . 98 LEU CA . 26945 1 324 . 1 1 93 93 LEU CB C 13 40.323 0.0 . . . . . . . 98 LEU CB . 26945 1 325 . 1 1 93 93 LEU N N 15 116.746 0.2 . . . . . . . 98 LEU N . 26945 1 326 . 1 1 94 94 TRP H H 1 7.157 0.02 . . . . . . . 99 TRP HN . 26945 1 327 . 1 1 94 94 TRP CA C 13 58.607 0.028 . . . . . . . 99 TRP CA . 26945 1 328 . 1 1 94 94 TRP CB C 13 28.624 0.2 . . . . . . . 99 TRP CB . 26945 1 329 . 1 1 94 94 TRP N N 15 111.113 0.2 . . . . . . . 99 TRP N . 26945 1 330 . 1 1 95 95 ARG H H 1 7.937 0.02 . . . . . . . 100 ARG HN . 26945 1 331 . 1 1 95 95 ARG CA C 13 56.626 0.129 . . . . . . . 100 ARG CA . 26945 1 332 . 1 1 95 95 ARG CB C 13 30.945 0.065 . . . . . . . 100 ARG CB . 26945 1 333 . 1 1 95 95 ARG N N 15 117.023 0.2 . . . . . . . 100 ARG N . 26945 1 334 . 1 1 96 96 TRP H H 1 7.737 0.02 . . . . . . . 101 TRP HN . 26945 1 335 . 1 1 96 96 TRP CA C 13 52.775 0.2 . . . . . . . 101 TRP CA . 26945 1 336 . 1 1 96 96 TRP CB C 13 28.549 0.2 . . . . . . . 101 TRP CB . 26945 1 337 . 1 1 96 96 TRP N N 15 118.580 0.2 . . . . . . . 101 TRP N . 26945 1 338 . 1 1 97 97 PRO CA C 13 62.427 0.2 . . . . . . . 102 PRO CA . 26945 1 339 . 1 1 97 97 PRO CB C 13 29.937 0.2 . . . . . . . 102 PRO CB . 26945 1 340 . 1 1 98 98 ASP H H 1 8.257 0.02 . . . . . . . 103 ASP HN . 26945 1 341 . 1 1 98 98 ASP CA C 13 50.599 0.094 . . . . . . . 103 ASP CA . 26945 1 342 . 1 1 98 98 ASP CB C 13 37.886 0.2 . . . . . . . 103 ASP CB . 26945 1 343 . 1 1 98 98 ASP N N 15 115.610 0.2 . . . . . . . 103 ASP N . 26945 1 344 . 1 1 99 99 LEU H H 1 7.115 0.02 . . . . . . . 104 LEU HN . 26945 1 345 . 1 1 99 99 LEU CA C 13 53.910 0.2 . . . . . . . 104 LEU CA . 26945 1 346 . 1 1 99 99 LEU CB C 13 41.862 0.2 . . . . . . . 104 LEU CB . 26945 1 347 . 1 1 99 99 LEU N N 15 121.497 0.2 . . . . . . . 104 LEU N . 26945 1 348 . 1 1 100 100 HIS H H 1 8.425 0.02 . . . . . . . 105 HIS HN . 26945 1 349 . 1 1 100 100 HIS CA C 13 52.543 0.2 . . . . . . . 105 HIS CA . 26945 1 350 . 1 1 100 100 HIS CB C 13 29.152 0.2 . . . . . . . 105 HIS CB . 26945 1 351 . 1 1 100 100 HIS N N 15 124.553 0.2 . . . . . . . 105 HIS N . 26945 1 352 . 1 1 103 103 GLU CA C 13 53.662 0.2 . . . . . . . 108 GLU CA . 26945 1 353 . 1 1 103 103 GLU CB C 13 28.076 0.347 . . . . . . . 108 GLU CB . 26945 1 354 . 1 1 104 104 LEU H H 1 7.239 0.02 . . . . . . . 109 LEU HN . 26945 1 355 . 1 1 104 104 LEU CA C 13 52.130 0.146 . . . . . . . 109 LEU CA . 26945 1 356 . 1 1 104 104 LEU CB C 13 42.574 0.2 . . . . . . . 109 LEU CB . 26945 1 357 . 1 1 104 104 LEU N N 15 117.344 0.2 . . . . . . . 109 LEU N . 26945 1 358 . 1 1 105 105 LYS H H 1 8.955 0.02 . . . . . . . 110 LYS HN . 26945 1 359 . 1 1 105 105 LYS CA C 13 52.568 0.2 . . . . . . . 110 LYS CA . 26945 1 360 . 1 1 105 105 LYS CB C 13 32.946 0.2 . . . . . . . 110 LYS CB . 26945 1 361 . 1 1 105 105 LYS N N 15 123.719 0.2 . . . . . . . 110 LYS N . 26945 1 362 . 1 1 109 109 TYR CA C 13 53.406 0.2 . . . . . . . 114 TYR CA . 26945 1 363 . 1 1 109 109 TYR CB C 13 34.984 0.2 . . . . . . . 114 TYR CB . 26945 1 364 . 1 1 110 110 CYS H H 1 6.891 0.02 . . . . . . . 115 CYS HN . 26945 1 365 . 1 1 110 110 CYS CA C 13 59.431 0.032 . . . . . . . 115 CYS CA . 26945 1 366 . 1 1 110 110 CYS CB C 13 27.044 0.2 . . . . . . . 115 CYS CB . 26945 1 367 . 1 1 110 110 CYS N N 15 127.385 0.2 . . . . . . . 115 CYS N . 26945 1 368 . 1 1 111 111 GLN H H 1 6.886 0.02 . . . . . . . 116 GLN HN . 26945 1 369 . 1 1 111 111 GLN CA C 13 54.794 0.2 . . . . . . . 116 GLN CA . 26945 1 370 . 1 1 111 111 GLN CB C 13 31.398 0.2 . . . . . . . 116 GLN CB . 26945 1 371 . 1 1 111 111 GLN N N 15 130.304 0.2 . . . . . . . 116 GLN N . 26945 1 372 . 1 1 112 112 TYR H H 1 7.617 0.02 . . . . . . . 117 TYR HN . 26945 1 373 . 1 1 112 112 TYR CA C 13 54.478 0.2 . . . . . . . 117 TYR CA . 26945 1 374 . 1 1 112 112 TYR CB C 13 36.877 0.2 . . . . . . . 117 TYR CB . 26945 1 375 . 1 1 112 112 TYR N N 15 116.519 0.2 . . . . . . . 117 TYR N . 26945 1 376 . 1 1 113 113 ALA H H 1 6.650 0.02 . . . . . . . 118 ALA HN . 26945 1 377 . 1 1 113 113 ALA CA C 13 50.813 0.2 . . . . . . . 118 ALA CA . 26945 1 378 . 1 1 113 113 ALA CB C 13 19.101 0.045 . . . . . . . 118 ALA CB . 26945 1 379 . 1 1 113 113 ALA N N 15 128.228 0.2 . . . . . . . 118 ALA N . 26945 1 380 . 1 1 114 114 PHE H H 1 8.273 0.02 . . . . . . . 119 PHE HN . 26945 1 381 . 1 1 114 114 PHE CA C 13 54.100 0.2 . . . . . . . 119 PHE CA . 26945 1 382 . 1 1 114 114 PHE CB C 13 36.520 0.2 . . . . . . . 119 PHE CB . 26945 1 383 . 1 1 114 114 PHE N N 15 123.209 0.2 . . . . . . . 119 PHE N . 26945 1 384 . 1 1 115 115 ASP H H 1 8.268 0.02 . . . . . . . 120 ASP HN . 26945 1 385 . 1 1 115 115 ASP CA C 13 51.474 0.2 . . . . . . . 120 ASP CA . 26945 1 386 . 1 1 115 115 ASP CB C 13 36.681 0.057 . . . . . . . 120 ASP CB . 26945 1 387 . 1 1 115 115 ASP N N 15 120.211 0.2 . . . . . . . 120 ASP N . 26945 1 388 . 1 1 116 116 LEU H H 1 7.847 0.02 . . . . . . . 121 LEU HN . 26945 1 389 . 1 1 116 116 LEU CA C 13 55.777 0.2 . . . . . . . 121 LEU CA . 26945 1 390 . 1 1 116 116 LEU CB C 13 39.292 0.2 . . . . . . . 121 LEU CB . 26945 1 391 . 1 1 116 116 LEU N N 15 121.107 0.2 . . . . . . . 121 LEU N . 26945 1 392 . 1 1 117 117 LYS CA C 13 55.326 0.2 . . . . . . . 122 LYS CA . 26945 1 393 . 1 1 117 117 LYS CB C 13 27.603 0.2 . . . . . . . 122 LYS CB . 26945 1 394 . 1 1 118 118 CYS H H 1 7.937 0.02 . . . . . . . 123 CYS HN . 26945 1 395 . 1 1 118 118 CYS CA C 13 54.753 0.104 . . . . . . . 123 CYS CA . 26945 1 396 . 1 1 118 118 CYS CB C 13 25.765 0.075 . . . . . . . 123 CYS CB . 26945 1 397 . 1 1 118 118 CYS N N 15 118.822 0.2 . . . . . . . 123 CYS N . 26945 1 398 . 1 1 119 119 ASP H H 1 8.646 0.02 . . . . . . . 124 ASP HN . 26945 1 399 . 1 1 119 119 ASP CA C 13 55.015 0.160 . . . . . . . 124 ASP CA . 26945 1 400 . 1 1 119 119 ASP CB C 13 38.355 0.028 . . . . . . . 124 ASP CB . 26945 1 401 . 1 1 119 119 ASP N N 15 121.027 0.2 . . . . . . . 124 ASP N . 26945 1 402 . 1 1 120 120 SER H H 1 7.231 0.02 . . . . . . . 125 SER HN . 26945 1 403 . 1 1 120 120 SER CA C 13 55.069 0.285 . . . . . . . 125 SER CA . 26945 1 404 . 1 1 120 120 SER CB C 13 63.377 0.107 . . . . . . . 125 SER CB . 26945 1 405 . 1 1 120 120 SER N N 15 114.151 0.2 . . . . . . . 125 SER N . 26945 1 406 . 1 1 121 121 VAL H H 1 9.257 0.02 . . . . . . . 126 VAL HN . 26945 1 407 . 1 1 121 121 VAL CA C 13 57.993 0.2 . . . . . . . 126 VAL CA . 26945 1 408 . 1 1 121 121 VAL CB C 13 33.177 0.071 . . . . . . . 126 VAL CB . 26945 1 409 . 1 1 121 121 VAL N N 15 120.898 0.2 . . . . . . . 126 VAL N . 26945 1 410 . 1 1 122 122 CYS H H 1 8.022 0.02 . . . . . . . 127 CYS HN . 26945 1 411 . 1 1 122 122 CYS CA C 13 56.924 0.2 . . . . . . . 127 CYS CA . 26945 1 412 . 1 1 122 122 CYS CB C 13 29.722 0.250 . . . . . . . 127 CYS CB . 26945 1 413 . 1 1 122 122 CYS N N 15 128.624 0.2 . . . . . . . 127 CYS N . 26945 1 414 . 1 1 123 123 VAL H H 1 9.479 0.02 . . . . . . . 128 VAL HN . 26945 1 415 . 1 1 123 123 VAL CA C 13 57.743 0.035 . . . . . . . 128 VAL CA . 26945 1 416 . 1 1 123 123 VAL CB C 13 29.469 0.2 . . . . . . . 128 VAL CB . 26945 1 417 . 1 1 123 123 VAL N N 15 122.973 0.2 . . . . . . . 128 VAL N . 26945 1 418 . 1 1 124 124 ASN H H 1 8.674 0.02 . . . . . . . 129 ASN HN . 26945 1 419 . 1 1 124 124 ASN CA C 13 48.794 0.2 . . . . . . . 129 ASN CA . 26945 1 420 . 1 1 124 124 ASN CB C 13 36.457 0.2 . . . . . . . 129 ASN CB . 26945 1 421 . 1 1 124 124 ASN N N 15 125.221 0.2 . . . . . . . 129 ASN N . 26945 1 422 . 1 1 127 127 HIS CA C 13 52.712 0.2 . . . . . . . 132 HIS CA . 26945 1 423 . 1 1 127 127 HIS CB C 13 27.401 0.2 . . . . . . . 132 HIS CB . 26945 1 424 . 1 1 128 128 TYR H H 1 7.191 0.02 . . . . . . . 133 TYR HN . 26945 1 425 . 1 1 128 128 TYR CA C 13 54.731 0.2 . . . . . . . 133 TYR CA . 26945 1 426 . 1 1 128 128 TYR CB C 13 41.639 0.095 . . . . . . . 133 TYR CB . 26945 1 427 . 1 1 128 128 TYR N N 15 116.244 0.2 . . . . . . . 133 TYR N . 26945 1 428 . 1 1 129 129 GLU H H 1 9.044 0.02 . . . . . . . 134 GLU HN . 26945 1 429 . 1 1 129 129 GLU CA C 13 52.239 0.031 . . . . . . . 134 GLU CA . 26945 1 430 . 1 1 129 129 GLU CB C 13 31.420 0.031 . . . . . . . 134 GLU CB . 26945 1 431 . 1 1 129 129 GLU N N 15 118.497 0.2 . . . . . . . 134 GLU N . 26945 1 432 . 1 1 130 130 ARG H H 1 7.889 0.02 . . . . . . . 135 ARG HN . 26945 1 433 . 1 1 130 130 ARG CA C 13 52.922 0.147 . . . . . . . 135 ARG CA . 26945 1 434 . 1 1 130 130 ARG CB C 13 27.721 0.2 . . . . . . . 135 ARG CB . 26945 1 435 . 1 1 130 130 ARG N N 15 123.655 0.2 . . . . . . . 135 ARG N . 26945 1 436 . 1 1 131 131 VAL H H 1 8.545 0.02 . . . . . . . 136 VAL HN . 26945 1 437 . 1 1 131 131 VAL CA C 13 59.402 0.090 . . . . . . . 136 VAL CA . 26945 1 438 . 1 1 131 131 VAL CB C 13 30.730 0.2 . . . . . . . 136 VAL CB . 26945 1 439 . 1 1 131 131 VAL N N 15 127.547 0.2 . . . . . . . 136 VAL N . 26945 1 440 . 1 1 132 132 VAL H H 1 8.019 0.02 . . . . . . . 137 VAL HN . 26945 1 441 . 1 1 132 132 VAL CA C 13 59.883 0.036 . . . . . . . 137 VAL CA . 26945 1 442 . 1 1 132 132 VAL CB C 13 31.030 0.2 . . . . . . . 137 VAL CB . 26945 1 443 . 1 1 132 132 VAL N N 15 125.049 0.2 . . . . . . . 137 VAL N . 26945 1 444 . 1 1 133 133 SER H H 1 8.340 0.02 . . . . . . . 138 SER HN . 26945 1 445 . 1 1 133 133 SER CA C 13 54.071 0.2 . . . . . . . 138 SER CA . 26945 1 446 . 1 1 133 133 SER CB C 13 61.487 0.2 . . . . . . . 138 SER CB . 26945 1 447 . 1 1 133 133 SER N N 15 122.455 0.2 . . . . . . . 138 SER N . 26945 1 448 . 1 1 134 134 PRO CA C 13 61.273 0.2 . . . . . . . 139 PRO CA . 26945 1 449 . 1 1 134 134 PRO CB C 13 29.968 0.2 . . . . . . . 139 PRO CB . 26945 1 450 . 1 1 135 135 GLY H H 1 7.793 0.02 . . . . . . . 140 GLY HN . 26945 1 451 . 1 1 135 135 GLY CA C 13 43.802 0.2 . . . . . . . 140 GLY CA . 26945 1 452 . 1 1 135 135 GLY N N 15 115.989 0.2 . . . . . . . 140 GLY N . 26945 1 stop_ save_