data_50802 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50802 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignment for Brd3-BD1 bound to inhibitor PCC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-05 _Entry.Accession_date 2021-03-05 _Entry.Last_release_date 2021-03-05 _Entry.Original_release_date 2021-03-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Bromodomain-containing protein 3, Bromodomain 1, amino acids 24-144, with 0.8% d6-DMSO and small molecule inhibitor PCC. This entry contains assignments for: 15N-HSQC, HNCACB, CBCACONH, HNCA, HNCOCA. ; _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 Christopher Zerio . J. . 0000-0003-4053-4835 50802 2 Michael Clarkson . W. . . 50802 3 A. Gunatilaka . L. . . 50802 4 Eli Chapman . . . . 50802 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50802 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 240 50802 '15N chemical shifts' 111 50802 '1H chemical shifts' 111 50802 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 . . 2023-03-10 2021-03-05 update BMRB 'update entry citation' 50802 1 . . 2022-12-16 2021-03-05 original author 'original release' 50802 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50801 'Assignment for Brd3-BD1' 50802 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50802 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36577036 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Physachenolide C is a Potent, Selective BET Inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 66 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _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 913 _Citation.Page_last 933 _Citation.Year 2023 _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 Christopher Zerio C. J. . . 50802 1 2 Jared Sivinski J. . . . 50802 1 3 E Wijeratne . . . . 50802 1 4 Ya-Ming Xu Y. M. . . 50802 1 5 Duc Ngo D. T. . . 50802 1 6 Andrew Ambrose A. J. . . 50802 1 7 Luis Villa-Celis L. . . . 50802 1 8 Niloofar Ghadirian N. . . . 50802 1 9 Michael Clarkson M. W. . . 50802 1 10 Donna Zhang D. D. . . 50802 1 11 Nancy Horton N. C. . . 50802 1 12 A Gunatilaka . . . . 50802 1 13 Raimund Fromme R. . . . 50802 1 14 Eli Chapman E. . . . 50802 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50802 _Assembly.ID 1 _Assembly.Name 'Bromodomain-containing Protein 3, Bromodomain 1 bound to PCC' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14409.65 _Assembly.Enzyme_commission_number . _Assembly.Details ; The PCC is short for Physachenolide C; and has formula: C30 H40 O9. This entry is missing ligand and/or non-standard residue chemical compound information. ; _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 Brd3-BD1 1 $entity_1 . . yes native no no . Protein . 50802 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50802 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GPEVSNPSKPGRKTNQLQYM QNVVVKTLWKHQFAWPFYQP VDAIKLNLPDYHKIIKNPMD MGTIKKRLENNYYWSASECM QDFNTMFTNCYIYNKPTDDI VLMAQALEKIFLQKVAQMPQ EE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first G is a scar from cloning. In the real protein, the numbering would start with P24. In the NMRSTAR file I submitted, it starts as P1. ; _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 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Bromodomain 1 of Bromodomain-containing Protein 3' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14409.65 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 GLY . 50802 1 2 24 PRO . 50802 1 3 25 GLU . 50802 1 4 26 VAL . 50802 1 5 27 SER . 50802 1 6 28 ASN . 50802 1 7 29 PRO . 50802 1 8 30 SER . 50802 1 9 31 LYS . 50802 1 10 32 PRO . 50802 1 11 33 GLY . 50802 1 12 34 ARG . 50802 1 13 35 LYS . 50802 1 14 36 THR . 50802 1 15 37 ASN . 50802 1 16 38 GLN . 50802 1 17 39 LEU . 50802 1 18 40 GLN . 50802 1 19 41 TYR . 50802 1 20 42 MET . 50802 1 21 43 GLN . 50802 1 22 44 ASN . 50802 1 23 45 VAL . 50802 1 24 46 VAL . 50802 1 25 47 VAL . 50802 1 26 48 LYS . 50802 1 27 49 THR . 50802 1 28 50 LEU . 50802 1 29 51 TRP . 50802 1 30 52 LYS . 50802 1 31 53 HIS . 50802 1 32 54 GLN . 50802 1 33 55 PHE . 50802 1 34 56 ALA . 50802 1 35 57 TRP . 50802 1 36 58 PRO . 50802 1 37 59 PHE . 50802 1 38 60 TYR . 50802 1 39 61 GLN . 50802 1 40 62 PRO . 50802 1 41 63 VAL . 50802 1 42 64 ASP . 50802 1 43 65 ALA . 50802 1 44 66 ILE . 50802 1 45 67 LYS . 50802 1 46 68 LEU . 50802 1 47 69 ASN . 50802 1 48 70 LEU . 50802 1 49 71 PRO . 50802 1 50 72 ASP . 50802 1 51 73 TYR . 50802 1 52 74 HIS . 50802 1 53 75 LYS . 50802 1 54 76 ILE . 50802 1 55 77 ILE . 50802 1 56 78 LYS . 50802 1 57 79 ASN . 50802 1 58 80 PRO . 50802 1 59 81 MET . 50802 1 60 82 ASP . 50802 1 61 83 MET . 50802 1 62 84 GLY . 50802 1 63 85 THR . 50802 1 64 86 ILE . 50802 1 65 87 LYS . 50802 1 66 88 LYS . 50802 1 67 89 ARG . 50802 1 68 90 LEU . 50802 1 69 91 GLU . 50802 1 70 92 ASN . 50802 1 71 93 ASN . 50802 1 72 94 TYR . 50802 1 73 95 TYR . 50802 1 74 96 TRP . 50802 1 75 97 SER . 50802 1 76 98 ALA . 50802 1 77 99 SER . 50802 1 78 100 GLU . 50802 1 79 101 CYS . 50802 1 80 102 MET . 50802 1 81 103 GLN . 50802 1 82 104 ASP . 50802 1 83 105 PHE . 50802 1 84 106 ASN . 50802 1 85 107 THR . 50802 1 86 108 MET . 50802 1 87 109 PHE . 50802 1 88 110 THR . 50802 1 89 111 ASN . 50802 1 90 112 CYS . 50802 1 91 113 TYR . 50802 1 92 114 ILE . 50802 1 93 115 TYR . 50802 1 94 116 ASN . 50802 1 95 117 LYS . 50802 1 96 118 PRO . 50802 1 97 119 THR . 50802 1 98 120 ASP . 50802 1 99 121 ASP . 50802 1 100 122 ILE . 50802 1 101 123 VAL . 50802 1 102 124 LEU . 50802 1 103 125 MET . 50802 1 104 126 ALA . 50802 1 105 127 GLN . 50802 1 106 128 ALA . 50802 1 107 129 LEU . 50802 1 108 130 GLU . 50802 1 109 131 LYS . 50802 1 110 132 ILE . 50802 1 111 133 PHE . 50802 1 112 134 LEU . 50802 1 113 135 GLN . 50802 1 114 136 LYS . 50802 1 115 137 VAL . 50802 1 116 138 ALA . 50802 1 117 139 GLN . 50802 1 118 140 MET . 50802 1 119 141 PRO . 50802 1 120 142 GLN . 50802 1 121 143 GLU . 50802 1 122 144 GLU . 50802 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 50802 1 . PRO 2 2 50802 1 . GLU 3 3 50802 1 . VAL 4 4 50802 1 . SER 5 5 50802 1 . ASN 6 6 50802 1 . PRO 7 7 50802 1 . SER 8 8 50802 1 . LYS 9 9 50802 1 . PRO 10 10 50802 1 . GLY 11 11 50802 1 . ARG 12 12 50802 1 . LYS 13 13 50802 1 . THR 14 14 50802 1 . ASN 15 15 50802 1 . GLN 16 16 50802 1 . LEU 17 17 50802 1 . GLN 18 18 50802 1 . TYR 19 19 50802 1 . MET 20 20 50802 1 . GLN 21 21 50802 1 . ASN 22 22 50802 1 . VAL 23 23 50802 1 . VAL 24 24 50802 1 . VAL 25 25 50802 1 . LYS 26 26 50802 1 . THR 27 27 50802 1 . LEU 28 28 50802 1 . TRP 29 29 50802 1 . LYS 30 30 50802 1 . HIS 31 31 50802 1 . GLN 32 32 50802 1 . PHE 33 33 50802 1 . ALA 34 34 50802 1 . TRP 35 35 50802 1 . PRO 36 36 50802 1 . PHE 37 37 50802 1 . TYR 38 38 50802 1 . GLN 39 39 50802 1 . PRO 40 40 50802 1 . VAL 41 41 50802 1 . ASP 42 42 50802 1 . ALA 43 43 50802 1 . ILE 44 44 50802 1 . LYS 45 45 50802 1 . LEU 46 46 50802 1 . ASN 47 47 50802 1 . LEU 48 48 50802 1 . PRO 49 49 50802 1 . ASP 50 50 50802 1 . TYR 51 51 50802 1 . HIS 52 52 50802 1 . LYS 53 53 50802 1 . ILE 54 54 50802 1 . ILE 55 55 50802 1 . LYS 56 56 50802 1 . ASN 57 57 50802 1 . PRO 58 58 50802 1 . MET 59 59 50802 1 . ASP 60 60 50802 1 . MET 61 61 50802 1 . GLY 62 62 50802 1 . THR 63 63 50802 1 . ILE 64 64 50802 1 . LYS 65 65 50802 1 . LYS 66 66 50802 1 . ARG 67 67 50802 1 . LEU 68 68 50802 1 . GLU 69 69 50802 1 . ASN 70 70 50802 1 . ASN 71 71 50802 1 . TYR 72 72 50802 1 . TYR 73 73 50802 1 . TRP 74 74 50802 1 . SER 75 75 50802 1 . ALA 76 76 50802 1 . SER 77 77 50802 1 . GLU 78 78 50802 1 . CYS 79 79 50802 1 . MET 80 80 50802 1 . GLN 81 81 50802 1 . ASP 82 82 50802 1 . PHE 83 83 50802 1 . ASN 84 84 50802 1 . THR 85 85 50802 1 . MET 86 86 50802 1 . PHE 87 87 50802 1 . THR 88 88 50802 1 . ASN 89 89 50802 1 . CYS 90 90 50802 1 . TYR 91 91 50802 1 . ILE 92 92 50802 1 . TYR 93 93 50802 1 . ASN 94 94 50802 1 . LYS 95 95 50802 1 . PRO 96 96 50802 1 . THR 97 97 50802 1 . ASP 98 98 50802 1 . ASP 99 99 50802 1 . ILE 100 100 50802 1 . VAL 101 101 50802 1 . LEU 102 102 50802 1 . MET 103 103 50802 1 . ALA 104 104 50802 1 . GLN 105 105 50802 1 . ALA 106 106 50802 1 . LEU 107 107 50802 1 . GLU 108 108 50802 1 . LYS 109 109 50802 1 . ILE 110 110 50802 1 . PHE 111 111 50802 1 . LEU 112 112 50802 1 . GLN 113 113 50802 1 . LYS 114 114 50802 1 . VAL 115 115 50802 1 . ALA 116 116 50802 1 . GLN 117 117 50802 1 . MET 118 118 50802 1 . PRO 119 119 50802 1 . GLN 120 120 50802 1 . GLU 121 121 50802 1 . GLU 122 122 50802 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50802 _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_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50802 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50802 _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_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . PIPET . . 'from Pet23a. T7 Expression system with Ampicillin resistance' 50802 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50802 _Sample.ID 1 _Sample.Name 'Bromodomain-containing protein 3, Bromodomain 1, bound to PCC' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 298 K 0.8% d6-DMSO 20 mM Tris pH 7.0, 100 mM NaCl, 1 mM DTT. 350 uM PCC ; _Sample.Aggregate_sample_number 1 _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 'Bromodomain-containing Protein 3, Bromodomain 1' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 350 . . uM . . . . 50802 1 2 PCC 'natural abundance' . . . . . . 350 . . uM . . . . 50802 1 3 Tris 'natural abundance' . . . . . . 20 . . mM . . . . 50802 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50802 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50802 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 50802 _Sample_condition_list.ID 1 _Sample_condition_list.Name '0.8% DMSO, 350 uM PCC' _Sample_condition_list.Details ; 0.8% d6-DMSO 20 mM Tris pH 7.0, 100 mM NaCl, 1 mM DTT 350 uM PCC ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 50802 1 temperature 298 . K 50802 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50802 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.414 _Software.DOI . _Software.Details 'NMRFAM-SPARKY 1.414 Powered by Sparky 3.135' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50802 1 'peak picking' . 50802 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50802 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600 MHz' _NMR_spectrometer.Details 'Spectrometer equipped with a TCI HCN z-gradient cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50802 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50802 1 2 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50802 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50802 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50802 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50802 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50802 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 15N-HSQC _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 . . . . . 50802 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50802 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50802 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50802 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 15N-HSQC _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50802 1 2 '3D CBCACONH' . . . 50802 1 3 '3D HNCACB' . . . 50802 1 4 '3D HNCA' . . . 50802 1 5 '3D HN(CO)CA' . . . 50802 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50802 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 PRO CA C 13 62.787 0.000 . . . . . . . 24 PRO CA . 50802 1 2 . 1 . 1 2 2 PRO CB C 13 32.163 0.000 . . . . . . . 24 PRO CB . 50802 1 3 . 1 . 1 3 3 GLU H H 1 8.684 0.000 . . . . . . . 25 GLU H . 50802 1 4 . 1 . 1 3 3 GLU CA C 13 56.648 0.000 . . . . . . . 25 GLU CA . 50802 1 5 . 1 . 1 3 3 GLU CB C 13 29.724 0.000 . . . . . . . 25 GLU CB . 50802 1 6 . 1 . 1 3 3 GLU N N 15 121.425 0.000 . . . . . . . 25 GLU N . 50802 1 7 . 1 . 1 4 4 VAL H H 1 8.351 0.000 . . . . . . . 26 VAL H . 50802 1 8 . 1 . 1 4 4 VAL CA C 13 61.286 0.000 . . . . . . . 26 VAL CA . 50802 1 9 . 1 . 1 4 4 VAL CB C 13 32.494 0.000 . . . . . . . 26 VAL CB . 50802 1 10 . 1 . 1 4 4 VAL N N 15 117.199 0.000 . . . . . . . 26 VAL N . 50802 1 11 . 1 . 1 5 5 SER H H 1 7.820 0.000 . . . . . . . 27 SER H . 50802 1 12 . 1 . 1 5 5 SER CA C 13 57.718 0.000 . . . . . . . 27 SER CA . 50802 1 13 . 1 . 1 5 5 SER CB C 13 64.341 0.000 . . . . . . . 27 SER CB . 50802 1 14 . 1 . 1 5 5 SER N N 15 116.560 0.000 . . . . . . . 27 SER N . 50802 1 15 . 1 . 1 6 6 ASN H H 1 8.879 0.000 . . . . . . . 28 ASN H . 50802 1 16 . 1 . 1 6 6 ASN CA C 13 51.332 0.000 . . . . . . . 28 ASN CA . 50802 1 17 . 1 . 1 6 6 ASN CB C 13 39.350 0.000 . . . . . . . 28 ASN CB . 50802 1 18 . 1 . 1 6 6 ASN N N 15 121.325 0.000 . . . . . . . 28 ASN N . 50802 1 19 . 1 . 1 7 7 PRO CA C 13 63.783 0.000 . . . . . . . 29 PRO CA . 50802 1 20 . 1 . 1 7 7 PRO CB C 13 32.221 0.000 . . . . . . . 29 PRO CB . 50802 1 21 . 1 . 1 8 8 SER H H 1 8.195 0.000 . . . . . . . 30 SER H . 50802 1 22 . 1 . 1 8 8 SER CA C 13 58.518 0.000 . . . . . . . 30 SER CA . 50802 1 23 . 1 . 1 8 8 SER CB C 13 63.844 0.000 . . . . . . . 30 SER CB . 50802 1 24 . 1 . 1 8 8 SER N N 15 114.145 0.000 . . . . . . . 30 SER N . 50802 1 25 . 1 . 1 9 9 LYS H H 1 7.801 0.000 . . . . . . . 31 LYS H . 50802 1 26 . 1 . 1 9 9 LYS CA C 13 53.697 0.000 . . . . . . . 31 LYS CA . 50802 1 27 . 1 . 1 9 9 LYS CB C 13 33.694 0.000 . . . . . . . 31 LYS CB . 50802 1 28 . 1 . 1 9 9 LYS N N 15 124.753 0.000 . . . . . . . 31 LYS N . 50802 1 29 . 1 . 1 10 10 PRO CA C 13 63.653 0.000 . . . . . . . 32 PRO CA . 50802 1 30 . 1 . 1 10 10 PRO CB C 13 32.377 0.000 . . . . . . . 32 PRO CB . 50802 1 31 . 1 . 1 11 11 GLY H H 1 8.127 0.000 . . . . . . . 33 GLY H . 50802 1 32 . 1 . 1 11 11 GLY CA C 13 44.687 0.000 . . . . . . . 33 GLY CA . 50802 1 33 . 1 . 1 11 11 GLY N N 15 109.443 0.000 . . . . . . . 33 GLY N . 50802 1 34 . 1 . 1 12 12 ARG H H 1 8.321 0.000 . . . . . . . 34 ARG H . 50802 1 35 . 1 . 1 12 12 ARG CA C 13 55.629 0.000 . . . . . . . 34 ARG CA . 50802 1 36 . 1 . 1 12 12 ARG CB C 13 31.965 0.000 . . . . . . . 34 ARG CB . 50802 1 37 . 1 . 1 12 12 ARG N N 15 118.096 0.000 . . . . . . . 34 ARG N . 50802 1 38 . 1 . 1 13 13 LYS H H 1 8.131 0.000 . . . . . . . 35 LYS H . 50802 1 39 . 1 . 1 13 13 LYS CA C 13 55.824 0.000 . . . . . . . 35 LYS CA . 50802 1 40 . 1 . 1 13 13 LYS CB C 13 32.569 0.000 . . . . . . . 35 LYS CB . 50802 1 41 . 1 . 1 13 13 LYS N N 15 119.842 0.000 . . . . . . . 35 LYS N . 50802 1 42 . 1 . 1 14 14 THR H H 1 7.102 0.000 . . . . . . . 36 THR H . 50802 1 43 . 1 . 1 14 14 THR CA C 13 60.904 0.000 . . . . . . . 36 THR CA . 50802 1 44 . 1 . 1 14 14 THR CB C 13 71.724 0.000 . . . . . . . 36 THR CB . 50802 1 45 . 1 . 1 14 14 THR N N 15 112.794 0.000 . . . . . . . 36 THR N . 50802 1 46 . 1 . 1 15 15 ASN H H 1 9.690 0.000 . . . . . . . 37 ASN H . 50802 1 47 . 1 . 1 15 15 ASN CA C 13 56.704 0.000 . . . . . . . 37 ASN CA . 50802 1 48 . 1 . 1 15 15 ASN CB C 13 37.096 0.000 . . . . . . . 37 ASN CB . 50802 1 49 . 1 . 1 15 15 ASN N N 15 122.482 0.000 . . . . . . . 37 ASN N . 50802 1 50 . 1 . 1 16 16 GLN H H 1 8.336 0.000 . . . . . . . 38 GLN H . 50802 1 51 . 1 . 1 16 16 GLN CA C 13 59.738 0.000 . . . . . . . 38 GLN CA . 50802 1 52 . 1 . 1 16 16 GLN CB C 13 29.603 0.000 . . . . . . . 38 GLN CB . 50802 1 53 . 1 . 1 16 16 GLN N N 15 120.138 0.000 . . . . . . . 38 GLN N . 50802 1 54 . 1 . 1 17 17 LEU H H 1 7.885 0.000 . . . . . . . 39 LEU H . 50802 1 55 . 1 . 1 17 17 LEU CA C 13 58.556 0.000 . . . . . . . 39 LEU CA . 50802 1 56 . 1 . 1 17 17 LEU CB C 13 41.634 0.000 . . . . . . . 39 LEU CB . 50802 1 57 . 1 . 1 17 17 LEU N N 15 121.583 0.000 . . . . . . . 39 LEU N . 50802 1 58 . 1 . 1 18 18 GLN H H 1 8.579 0.000 . . . . . . . 40 GLN H . 50802 1 59 . 1 . 1 18 18 GLN CA C 13 59.521 0.000 . . . . . . . 40 GLN CA . 50802 1 60 . 1 . 1 18 18 GLN CB C 13 28.541 0.000 . . . . . . . 40 GLN CB . 50802 1 61 . 1 . 1 18 18 GLN N N 15 120.932 0.000 . . . . . . . 40 GLN N . 50802 1 62 . 1 . 1 19 19 TYR H H 1 7.794 0.000 . . . . . . . 41 TYR H . 50802 1 63 . 1 . 1 19 19 TYR CA C 13 61.869 0.000 . . . . . . . 41 TYR CA . 50802 1 64 . 1 . 1 19 19 TYR CB C 13 38.051 0.000 . . . . . . . 41 TYR CB . 50802 1 65 . 1 . 1 19 19 TYR N N 15 121.819 0.000 . . . . . . . 41 TYR N . 50802 1 66 . 1 . 1 20 20 MET H H 1 8.568 0.000 . . . . . . . 42 MET H . 50802 1 67 . 1 . 1 20 20 MET CA C 13 57.187 0.000 . . . . . . . 42 MET CA . 50802 1 68 . 1 . 1 20 20 MET CB C 13 30.603 0.000 . . . . . . . 42 MET CB . 50802 1 69 . 1 . 1 20 20 MET N N 15 119.689 0.000 . . . . . . . 42 MET N . 50802 1 70 . 1 . 1 21 21 GLN H H 1 8.090 0.000 . . . . . . . 43 GLN H . 50802 1 71 . 1 . 1 21 21 GLN CA C 13 59.726 0.000 . . . . . . . 43 GLN CA . 50802 1 72 . 1 . 1 21 21 GLN CB C 13 30.180 0.000 . . . . . . . 43 GLN CB . 50802 1 73 . 1 . 1 21 21 GLN N N 15 118.122 0.000 . . . . . . . 43 GLN N . 50802 1 74 . 1 . 1 22 22 ASN H H 1 8.958 0.000 . . . . . . . 44 ASN H . 50802 1 75 . 1 . 1 22 22 ASN CA C 13 54.995 0.000 . . . . . . . 44 ASN CA . 50802 1 76 . 1 . 1 22 22 ASN CB C 13 38.713 0.000 . . . . . . . 44 ASN CB . 50802 1 77 . 1 . 1 22 22 ASN N N 15 114.807 0.000 . . . . . . . 44 ASN N . 50802 1 78 . 1 . 1 23 23 VAL H H 1 8.140 0.000 . . . . . . . 45 VAL H . 50802 1 79 . 1 . 1 23 23 VAL CA C 13 64.577 0.000 . . . . . . . 45 VAL CA . 50802 1 80 . 1 . 1 23 23 VAL CB C 13 32.300 0.000 . . . . . . . 45 VAL CB . 50802 1 81 . 1 . 1 23 23 VAL N N 15 116.794 0.000 . . . . . . . 45 VAL N . 50802 1 82 . 1 . 1 24 24 VAL H H 1 7.454 0.000 . . . . . . . 46 VAL H . 50802 1 83 . 1 . 1 24 24 VAL CA C 13 69.202 0.000 . . . . . . . 46 VAL CA . 50802 1 84 . 1 . 1 24 24 VAL CB C 13 30.563 0.000 . . . . . . . 46 VAL CB . 50802 1 85 . 1 . 1 24 24 VAL N N 15 120.772 0.000 . . . . . . . 46 VAL N . 50802 1 86 . 1 . 1 25 25 VAL H H 1 9.183 0.000 . . . . . . . 47 VAL H . 50802 1 87 . 1 . 1 25 25 VAL CA C 13 67.759 0.000 . . . . . . . 47 VAL CA . 50802 1 88 . 1 . 1 25 25 VAL CB C 13 31.011 0.000 . . . . . . . 47 VAL CB . 50802 1 89 . 1 . 1 25 25 VAL N N 15 118.129 0.000 . . . . . . . 47 VAL N . 50802 1 90 . 1 . 1 26 26 LYS H H 1 6.192 0.000 . . . . . . . 48 LYS H . 50802 1 91 . 1 . 1 26 26 LYS CA C 13 60.000 0.000 . . . . . . . 48 LYS CA . 50802 1 92 . 1 . 1 26 26 LYS CB C 13 32.960 0.000 . . . . . . . 48 LYS CB . 50802 1 93 . 1 . 1 26 26 LYS N N 15 114.994 0.000 . . . . . . . 48 LYS N . 50802 1 94 . 1 . 1 27 27 THR H H 1 7.414 0.000 . . . . . . . 49 THR H . 50802 1 95 . 1 . 1 27 27 THR CA C 13 67.007 0.000 . . . . . . . 49 THR CA . 50802 1 96 . 1 . 1 27 27 THR CB C 13 68.733 0.000 . . . . . . . 49 THR CB . 50802 1 97 . 1 . 1 27 27 THR N N 15 111.991 0.000 . . . . . . . 49 THR N . 50802 1 98 . 1 . 1 28 28 LEU H H 1 8.143 0.000 . . . . . . . 50 LEU H . 50802 1 99 . 1 . 1 28 28 LEU CA C 13 58.575 0.000 . . . . . . . 50 LEU CA . 50802 1 100 . 1 . 1 28 28 LEU CB C 13 42.433 0.000 . . . . . . . 50 LEU CB . 50802 1 101 . 1 . 1 28 28 LEU N N 15 121.178 0.000 . . . . . . . 50 LEU N . 50802 1 102 . 1 . 1 29 29 TRP H H 1 9.080 0.000 . . . . . . . 51 TRP H . 50802 1 103 . 1 . 1 29 29 TRP CA C 13 60.794 0.000 . . . . . . . 51 TRP CA . 50802 1 104 . 1 . 1 29 29 TRP CB C 13 28.451 0.000 . . . . . . . 51 TRP CB . 50802 1 105 . 1 . 1 29 29 TRP N N 15 116.904 0.000 . . . . . . . 51 TRP N . 50802 1 106 . 1 . 1 30 30 LYS H H 1 7.046 0.000 . . . . . . . 52 LYS H . 50802 1 107 . 1 . 1 30 30 LYS CA C 13 56.127 0.000 . . . . . . . 52 LYS CA . 50802 1 108 . 1 . 1 30 30 LYS CB C 13 33.036 0.000 . . . . . . . 52 LYS CB . 50802 1 109 . 1 . 1 30 30 LYS N N 15 110.757 0.000 . . . . . . . 52 LYS N . 50802 1 110 . 1 . 1 31 31 HIS H H 1 7.756 0.000 . . . . . . . 53 HIS H . 50802 1 111 . 1 . 1 31 31 HIS CA C 13 59.099 0.000 . . . . . . . 53 HIS CA . 50802 1 112 . 1 . 1 31 31 HIS CB C 13 32.386 0.000 . . . . . . . 53 HIS CB . 50802 1 113 . 1 . 1 31 31 HIS N N 15 123.415 0.000 . . . . . . . 53 HIS N . 50802 1 114 . 1 . 1 32 32 GLN H H 1 8.502 0.000 . . . . . . . 54 GLN H . 50802 1 115 . 1 . 1 32 32 GLN CA C 13 58.645 0.000 . . . . . . . 54 GLN CA . 50802 1 116 . 1 . 1 32 32 GLN CB C 13 28.147 0.000 . . . . . . . 54 GLN CB . 50802 1 117 . 1 . 1 32 32 GLN N N 15 128.389 0.000 . . . . . . . 54 GLN N . 50802 1 118 . 1 . 1 33 33 PHE H H 1 11.471 0.000 . . . . . . . 55 PHE H . 50802 1 119 . 1 . 1 33 33 PHE CA C 13 53.552 0.000 . . . . . . . 55 PHE CA . 50802 1 120 . 1 . 1 33 33 PHE CB C 13 38.389 0.000 . . . . . . . 55 PHE CB . 50802 1 121 . 1 . 1 33 33 PHE N N 15 121.007 0.000 . . . . . . . 55 PHE N . 50802 1 122 . 1 . 1 34 34 ALA H H 1 7.793 0.000 . . . . . . . 56 ALA H . 50802 1 123 . 1 . 1 34 34 ALA CA C 13 54.443 0.000 . . . . . . . 56 ALA CA . 50802 1 124 . 1 . 1 34 34 ALA CB C 13 21.183 0.000 . . . . . . . 56 ALA CB . 50802 1 125 . 1 . 1 34 34 ALA N N 15 116.679 0.000 . . . . . . . 56 ALA N . 50802 1 126 . 1 . 1 35 35 TRP H H 1 6.988 0.000 . . . . . . . 57 TRP H . 50802 1 127 . 1 . 1 35 35 TRP CA C 13 58.934 0.000 . . . . . . . 57 TRP CA . 50802 1 128 . 1 . 1 35 35 TRP CB C 13 27.207 0.000 . . . . . . . 57 TRP CB . 50802 1 129 . 1 . 1 35 35 TRP N N 15 115.704 0.000 . . . . . . . 57 TRP N . 50802 1 130 . 1 . 1 36 36 PRO CA C 13 64.477 0.000 . . . . . . . 58 PRO CA . 50802 1 131 . 1 . 1 36 36 PRO CB C 13 30.747 0.000 . . . . . . . 58 PRO CB . 50802 1 132 . 1 . 1 37 37 PHE H H 1 8.026 0.000 . . . . . . . 59 PHE H . 50802 1 133 . 1 . 1 37 37 PHE CA C 13 57.375 0.000 . . . . . . . 59 PHE CA . 50802 1 134 . 1 . 1 37 37 PHE CB C 13 38.239 0.000 . . . . . . . 59 PHE CB . 50802 1 135 . 1 . 1 37 37 PHE N N 15 111.736 0.000 . . . . . . . 59 PHE N . 50802 1 136 . 1 . 1 38 38 TYR H H 1 7.165 0.000 . . . . . . . 60 TYR H . 50802 1 137 . 1 . 1 38 38 TYR CA C 13 56.349 0.000 . . . . . . . 60 TYR CA . 50802 1 138 . 1 . 1 38 38 TYR CB C 13 37.461 0.000 . . . . . . . 60 TYR CB . 50802 1 139 . 1 . 1 38 38 TYR N N 15 117.358 0.000 . . . . . . . 60 TYR N . 50802 1 140 . 1 . 1 39 39 GLN H H 1 7.081 0.000 . . . . . . . 61 GLN H . 50802 1 141 . 1 . 1 39 39 GLN CA C 13 52.725 0.000 . . . . . . . 61 GLN CA . 50802 1 142 . 1 . 1 39 39 GLN CB C 13 29.692 0.000 . . . . . . . 61 GLN CB . 50802 1 143 . 1 . 1 39 39 GLN N N 15 111.366 0.000 . . . . . . . 61 GLN N . 50802 1 144 . 1 . 1 40 40 PRO CA C 13 62.703 0.000 . . . . . . . 62 PRO CA . 50802 1 145 . 1 . 1 40 40 PRO CB C 13 32.448 0.000 . . . . . . . 62 PRO CB . 50802 1 146 . 1 . 1 41 41 VAL H H 1 8.701 0.000 . . . . . . . 63 VAL H . 50802 1 147 . 1 . 1 41 41 VAL CA C 13 64.878 0.000 . . . . . . . 63 VAL CA . 50802 1 148 . 1 . 1 41 41 VAL CB C 13 31.777 0.000 . . . . . . . 63 VAL CB . 50802 1 149 . 1 . 1 41 41 VAL N N 15 125.417 0.000 . . . . . . . 63 VAL N . 50802 1 150 . 1 . 1 42 42 ASP H H 1 7.374 0.000 . . . . . . . 64 ASP H . 50802 1 151 . 1 . 1 42 42 ASP CA C 13 51.671 0.000 . . . . . . . 64 ASP CA . 50802 1 152 . 1 . 1 42 42 ASP CB C 13 40.336 0.000 . . . . . . . 64 ASP CB . 50802 1 153 . 1 . 1 42 42 ASP N N 15 129.306 0.000 . . . . . . . 64 ASP N . 50802 1 154 . 1 . 1 43 43 ALA H H 1 8.844 0.000 . . . . . . . 65 ALA H . 50802 1 155 . 1 . 1 43 43 ALA CA C 13 54.694 0.000 . . . . . . . 65 ALA CA . 50802 1 156 . 1 . 1 43 43 ALA CB C 13 19.404 0.000 . . . . . . . 65 ALA CB . 50802 1 157 . 1 . 1 43 43 ALA N N 15 125.419 0.000 . . . . . . . 65 ALA N . 50802 1 158 . 1 . 1 44 44 ILE CA C 13 63.229 0.000 . . . . . . . 66 ILE CA . 50802 1 159 . 1 . 1 44 44 ILE CB C 13 36.828 0.000 . . . . . . . 66 ILE CB . 50802 1 160 . 1 . 1 45 45 LYS H H 1 7.828 0.000 . . . . . . . 67 LYS H . 50802 1 161 . 1 . 1 45 45 LYS CA C 13 59.059 0.000 . . . . . . . 67 LYS CA . 50802 1 162 . 1 . 1 45 45 LYS CB C 13 32.878 0.000 . . . . . . . 67 LYS CB . 50802 1 163 . 1 . 1 45 45 LYS N N 15 122.839 0.000 . . . . . . . 67 LYS N . 50802 1 164 . 1 . 1 46 46 LEU H H 1 7.805 0.000 . . . . . . . 68 LEU H . 50802 1 165 . 1 . 1 46 46 LEU CA C 13 54.217 0.000 . . . . . . . 68 LEU CA . 50802 1 166 . 1 . 1 46 46 LEU CB C 13 41.552 0.000 . . . . . . . 68 LEU CB . 50802 1 167 . 1 . 1 46 46 LEU N N 15 112.618 0.000 . . . . . . . 68 LEU N . 50802 1 168 . 1 . 1 47 47 ASN H H 1 7.324 0.000 . . . . . . . 69 ASN H . 50802 1 169 . 1 . 1 47 47 ASN CA C 13 53.932 0.000 . . . . . . . 69 ASN CA . 50802 1 170 . 1 . 1 47 47 ASN CB C 13 36.545 0.000 . . . . . . . 69 ASN CB . 50802 1 171 . 1 . 1 47 47 ASN N N 15 116.144 0.000 . . . . . . . 69 ASN N . 50802 1 172 . 1 . 1 48 48 LEU H H 1 8.401 0.000 . . . . . . . 70 LEU H . 50802 1 173 . 1 . 1 48 48 LEU CA C 13 50.844 0.000 . . . . . . . 70 LEU CA . 50802 1 174 . 1 . 1 48 48 LEU CB C 13 42.895 0.000 . . . . . . . 70 LEU CB . 50802 1 175 . 1 . 1 48 48 LEU N N 15 117.343 0.000 . . . . . . . 70 LEU N . 50802 1 176 . 1 . 1 49 49 PRO CA C 13 65.259 0.000 . . . . . . . 71 PRO CA . 50802 1 177 . 1 . 1 49 49 PRO CB C 13 31.648 0.000 . . . . . . . 71 PRO CB . 50802 1 178 . 1 . 1 50 50 ASP H H 1 8.536 0.000 . . . . . . . 72 ASP H . 50802 1 179 . 1 . 1 50 50 ASP CA C 13 52.929 0.000 . . . . . . . 72 ASP CA . 50802 1 180 . 1 . 1 50 50 ASP CB C 13 40.800 0.000 . . . . . . . 72 ASP CB . 50802 1 181 . 1 . 1 50 50 ASP N N 15 115.219 0.000 . . . . . . . 72 ASP N . 50802 1 182 . 1 . 1 51 51 TYR H H 1 7.671 0.000 . . . . . . . 73 TYR H . 50802 1 183 . 1 . 1 51 51 TYR CA C 13 64.230 0.000 . . . . . . . 73 TYR CA . 50802 1 184 . 1 . 1 51 51 TYR CB C 13 39.259 0.000 . . . . . . . 73 TYR CB . 50802 1 185 . 1 . 1 51 51 TYR N N 15 123.813 0.000 . . . . . . . 73 TYR N . 50802 1 186 . 1 . 1 52 52 HIS H H 1 8.335 0.000 . . . . . . . 74 HIS H . 50802 1 187 . 1 . 1 52 52 HIS CA C 13 58.017 0.000 . . . . . . . 74 HIS CA . 50802 1 188 . 1 . 1 52 52 HIS CB C 13 29.098 0.000 . . . . . . . 74 HIS CB . 50802 1 189 . 1 . 1 52 52 HIS N N 15 112.579 0.000 . . . . . . . 74 HIS N . 50802 1 190 . 1 . 1 53 53 LYS H H 1 7.142 0.000 . . . . . . . 75 LYS H . 50802 1 191 . 1 . 1 53 53 LYS CA C 13 57.404 0.000 . . . . . . . 75 LYS CA . 50802 1 192 . 1 . 1 53 53 LYS CB C 13 32.453 0.000 . . . . . . . 75 LYS CB . 50802 1 193 . 1 . 1 53 53 LYS N N 15 118.032 0.000 . . . . . . . 75 LYS N . 50802 1 194 . 1 . 1 54 54 ILE H H 1 7.032 0.000 . . . . . . . 76 ILE H . 50802 1 195 . 1 . 1 54 54 ILE CA C 13 62.230 0.000 . . . . . . . 76 ILE CA . 50802 1 196 . 1 . 1 54 54 ILE CB C 13 40.014 0.000 . . . . . . . 76 ILE CB . 50802 1 197 . 1 . 1 54 54 ILE N N 15 118.829 0.000 . . . . . . . 76 ILE N . 50802 1 198 . 1 . 1 55 55 ILE H H 1 8.350 0.000 . . . . . . . 77 ILE H . 50802 1 199 . 1 . 1 55 55 ILE CA C 13 57.038 0.000 . . . . . . . 77 ILE CA . 50802 1 200 . 1 . 1 55 55 ILE CB C 13 33.977 0.000 . . . . . . . 77 ILE CB . 50802 1 201 . 1 . 1 55 55 ILE N N 15 121.675 0.000 . . . . . . . 77 ILE N . 50802 1 202 . 1 . 1 56 56 LYS H H 1 7.754 0.000 . . . . . . . 78 LYS H . 50802 1 203 . 1 . 1 56 56 LYS CA C 13 56.360 0.000 . . . . . . . 78 LYS CA . 50802 1 204 . 1 . 1 56 56 LYS CB C 13 39.665 0.000 . . . . . . . 78 LYS CB . 50802 1 205 . 1 . 1 56 56 LYS N N 15 124.236 0.000 . . . . . . . 78 LYS N . 50802 1 206 . 1 . 1 57 57 ASN H H 1 8.320 0.000 . . . . . . . 79 ASN H . 50802 1 207 . 1 . 1 57 57 ASN CA C 13 50.312 0.000 . . . . . . . 79 ASN CA . 50802 1 208 . 1 . 1 57 57 ASN CB C 13 40.804 0.000 . . . . . . . 79 ASN CB . 50802 1 209 . 1 . 1 57 57 ASN N N 15 116.418 0.000 . . . . . . . 79 ASN N . 50802 1 210 . 1 . 1 58 58 PRO CA C 13 63.397 0.000 . . . . . . . 80 PRO CA . 50802 1 211 . 1 . 1 58 58 PRO CB C 13 33.072 0.000 . . . . . . . 80 PRO CB . 50802 1 212 . 1 . 1 59 59 MET H H 1 7.952 0.000 . . . . . . . 81 MET H . 50802 1 213 . 1 . 1 59 59 MET CA C 13 54.057 0.000 . . . . . . . 81 MET CA . 50802 1 214 . 1 . 1 59 59 MET CB C 13 31.615 0.000 . . . . . . . 81 MET CB . 50802 1 215 . 1 . 1 59 59 MET N N 15 117.893 0.000 . . . . . . . 81 MET N . 50802 1 216 . 1 . 1 60 60 ASP H H 1 7.325 0.000 . . . . . . . 82 ASP H . 50802 1 217 . 1 . 1 60 60 ASP CA C 13 53.140 0.000 . . . . . . . 82 ASP CA . 50802 1 218 . 1 . 1 60 60 ASP CB C 13 44.290 0.000 . . . . . . . 82 ASP CB . 50802 1 219 . 1 . 1 60 60 ASP N N 15 119.544 0.000 . . . . . . . 82 ASP N . 50802 1 220 . 1 . 1 61 61 MET H H 1 8.943 0.000 . . . . . . . 83 MET H . 50802 1 221 . 1 . 1 61 61 MET CA C 13 59.382 0.000 . . . . . . . 83 MET CA . 50802 1 222 . 1 . 1 61 61 MET CB C 13 35.170 0.000 . . . . . . . 83 MET CB . 50802 1 223 . 1 . 1 61 61 MET N N 15 121.057 0.000 . . . . . . . 83 MET N . 50802 1 224 . 1 . 1 62 62 GLY H H 1 8.548 0.000 . . . . . . . 84 GLY H . 50802 1 225 . 1 . 1 62 62 GLY CA C 13 47.992 0.000 . . . . . . . 84 GLY CA . 50802 1 226 . 1 . 1 62 62 GLY N N 15 113.443 0.000 . . . . . . . 84 GLY N . 50802 1 227 . 1 . 1 63 63 THR H H 1 8.538 0.000 . . . . . . . 85 THR H . 50802 1 228 . 1 . 1 63 63 THR CA C 13 67.081 0.000 . . . . . . . 85 THR CA . 50802 1 229 . 1 . 1 63 63 THR CB C 13 61.975 0.000 . . . . . . . 85 THR CB . 50802 1 230 . 1 . 1 63 63 THR N N 15 124.197 0.000 . . . . . . . 85 THR N . 50802 1 231 . 1 . 1 64 64 ILE H H 1 7.150 0.000 . . . . . . . 86 ILE H . 50802 1 232 . 1 . 1 64 64 ILE CA C 13 65.766 0.000 . . . . . . . 86 ILE CA . 50802 1 233 . 1 . 1 64 64 ILE CB C 13 38.724 0.000 . . . . . . . 86 ILE CB . 50802 1 234 . 1 . 1 64 64 ILE N N 15 122.002 0.000 . . . . . . . 86 ILE N . 50802 1 235 . 1 . 1 65 65 LYS H H 1 8.430 0.000 . . . . . . . 87 LYS H . 50802 1 236 . 1 . 1 65 65 LYS CA C 13 60.877 0.000 . . . . . . . 87 LYS CA . 50802 1 237 . 1 . 1 65 65 LYS CB C 13 33.103 0.000 . . . . . . . 87 LYS CB . 50802 1 238 . 1 . 1 65 65 LYS N N 15 119.709 0.000 . . . . . . . 87 LYS N . 50802 1 239 . 1 . 1 66 66 LYS H H 1 8.006 0.000 . . . . . . . 88 LYS H . 50802 1 240 . 1 . 1 66 66 LYS CA C 13 58.693 0.000 . . . . . . . 88 LYS CA . 50802 1 241 . 1 . 1 66 66 LYS CB C 13 32.721 0.000 . . . . . . . 88 LYS CB . 50802 1 242 . 1 . 1 66 66 LYS N N 15 118.525 0.000 . . . . . . . 88 LYS N . 50802 1 243 . 1 . 1 67 67 ARG H H 1 8.267 0.000 . . . . . . . 89 ARG H . 50802 1 244 . 1 . 1 67 67 ARG CA C 13 60.243 0.000 . . . . . . . 89 ARG CA . 50802 1 245 . 1 . 1 67 67 ARG CB C 13 37.257 0.000 . . . . . . . 89 ARG CB . 50802 1 246 . 1 . 1 67 67 ARG N N 15 119.673 0.000 . . . . . . . 89 ARG N . 50802 1 247 . 1 . 1 68 68 LEU H H 1 8.391 0.000 . . . . . . . 90 LEU H . 50802 1 248 . 1 . 1 68 68 LEU CA C 13 58.226 0.000 . . . . . . . 90 LEU CA . 50802 1 249 . 1 . 1 68 68 LEU CB C 13 41.853 0.000 . . . . . . . 90 LEU CB . 50802 1 250 . 1 . 1 68 68 LEU N N 15 120.468 0.000 . . . . . . . 90 LEU N . 50802 1 251 . 1 . 1 69 69 GLU H H 1 8.264 0.000 . . . . . . . 91 GLU H . 50802 1 252 . 1 . 1 69 69 GLU CA C 13 58.831 0.000 . . . . . . . 91 GLU CA . 50802 1 253 . 1 . 1 69 69 GLU CB C 13 29.431 0.000 . . . . . . . 91 GLU CB . 50802 1 254 . 1 . 1 69 69 GLU N N 15 120.038 0.000 . . . . . . . 91 GLU N . 50802 1 255 . 1 . 1 70 70 ASN H H 1 7.960 0.000 . . . . . . . 92 ASN H . 50802 1 256 . 1 . 1 70 70 ASN CA C 13 52.828 0.000 . . . . . . . 92 ASN CA . 50802 1 257 . 1 . 1 70 70 ASN CB C 13 38.609 0.000 . . . . . . . 92 ASN CB . 50802 1 258 . 1 . 1 70 70 ASN N N 15 114.976 0.000 . . . . . . . 92 ASN N . 50802 1 259 . 1 . 1 71 71 ASN H H 1 7.812 0.000 . . . . . . . 93 ASN H . 50802 1 260 . 1 . 1 71 71 ASN CA C 13 54.512 0.000 . . . . . . . 93 ASN CA . 50802 1 261 . 1 . 1 71 71 ASN CB C 13 36.132 0.000 . . . . . . . 93 ASN CB . 50802 1 262 . 1 . 1 71 71 ASN N N 15 116.260 0.000 . . . . . . . 93 ASN N . 50802 1 263 . 1 . 1 72 72 TYR H H 1 8.500 0.000 . . . . . . . 94 TYR H . 50802 1 264 . 1 . 1 72 72 TYR CA C 13 60.413 0.000 . . . . . . . 94 TYR CA . 50802 1 265 . 1 . 1 72 72 TYR CB C 13 40.648 0.000 . . . . . . . 94 TYR CB . 50802 1 266 . 1 . 1 72 72 TYR N N 15 115.985 0.000 . . . . . . . 94 TYR N . 50802 1 267 . 1 . 1 73 73 TYR H H 1 7.826 0.000 . . . . . . . 95 TYR H . 50802 1 268 . 1 . 1 73 73 TYR CA C 13 57.339 0.000 . . . . . . . 95 TYR CA . 50802 1 269 . 1 . 1 73 73 TYR CB C 13 39.145 0.000 . . . . . . . 95 TYR CB . 50802 1 270 . 1 . 1 73 73 TYR N N 15 114.644 0.000 . . . . . . . 95 TYR N . 50802 1 271 . 1 . 1 74 74 TRP H H 1 9.719 0.000 . . . . . . . 96 TRP H . 50802 1 272 . 1 . 1 74 74 TRP CA C 13 58.178 0.000 . . . . . . . 96 TRP CA . 50802 1 273 . 1 . 1 74 74 TRP CB C 13 30.693 0.000 . . . . . . . 96 TRP CB . 50802 1 274 . 1 . 1 74 74 TRP N N 15 121.640 0.000 . . . . . . . 96 TRP N . 50802 1 275 . 1 . 1 75 75 SER H H 1 7.723 0.000 . . . . . . . 97 SER H . 50802 1 276 . 1 . 1 75 75 SER CA C 13 56.115 0.000 . . . . . . . 97 SER CA . 50802 1 277 . 1 . 1 75 75 SER CB C 13 66.756 0.000 . . . . . . . 97 SER CB . 50802 1 278 . 1 . 1 75 75 SER N N 15 108.649 0.000 . . . . . . . 97 SER N . 50802 1 279 . 1 . 1 76 76 ALA H H 1 9.210 0.000 . . . . . . . 98 ALA H . 50802 1 280 . 1 . 1 76 76 ALA CA C 13 55.536 0.000 . . . . . . . 98 ALA CA . 50802 1 281 . 1 . 1 76 76 ALA CB C 13 22.390 0.000 . . . . . . . 98 ALA CB . 50802 1 282 . 1 . 1 76 76 ALA N N 15 125.145 0.000 . . . . . . . 98 ALA N . 50802 1 283 . 1 . 1 77 77 SER H H 1 8.577 0.000 . . . . . . . 99 SER H . 50802 1 284 . 1 . 1 77 77 SER CA C 13 61.964 0.000 . . . . . . . 99 SER CA . 50802 1 285 . 1 . 1 77 77 SER CB C 13 62.012 0.000 . . . . . . . 99 SER CB . 50802 1 286 . 1 . 1 77 77 SER N N 15 114.821 0.000 . . . . . . . 99 SER N . 50802 1 287 . 1 . 1 78 78 GLU H H 1 7.438 0.000 . . . . . . . 100 GLU H . 50802 1 288 . 1 . 1 78 78 GLU CA C 13 59.165 0.000 . . . . . . . 100 GLU CA . 50802 1 289 . 1 . 1 78 78 GLU CB C 13 31.465 0.000 . . . . . . . 100 GLU CB . 50802 1 290 . 1 . 1 78 78 GLU N N 15 122.099 0.000 . . . . . . . 100 GLU N . 50802 1 291 . 1 . 1 79 79 CYS H H 1 6.495 0.000 . . . . . . . 101 CYS H . 50802 1 292 . 1 . 1 79 79 CYS CA C 13 61.985 0.000 . . . . . . . 101 CYS CA . 50802 1 293 . 1 . 1 79 79 CYS CB C 13 26.258 0.000 . . . . . . . 101 CYS CB . 50802 1 294 . 1 . 1 79 79 CYS N N 15 119.723 0.000 . . . . . . . 101 CYS N . 50802 1 295 . 1 . 1 80 80 MET H H 1 8.593 0.000 . . . . . . . 102 MET H . 50802 1 296 . 1 . 1 80 80 MET CA C 13 60.422 0.000 . . . . . . . 102 MET CA . 50802 1 297 . 1 . 1 80 80 MET CB C 13 32.694 0.000 . . . . . . . 102 MET CB . 50802 1 298 . 1 . 1 80 80 MET N N 15 117.592 0.000 . . . . . . . 102 MET N . 50802 1 299 . 1 . 1 81 81 GLN H H 1 7.880 0.000 . . . . . . . 103 GLN H . 50802 1 300 . 1 . 1 81 81 GLN CA C 13 59.039 0.000 . . . . . . . 103 GLN CA . 50802 1 301 . 1 . 1 81 81 GLN CB C 13 28.134 0.000 . . . . . . . 103 GLN CB . 50802 1 302 . 1 . 1 81 81 GLN N N 15 118.285 0.000 . . . . . . . 103 GLN N . 50802 1 303 . 1 . 1 82 82 ASP H H 1 7.437 0.000 . . . . . . . 104 ASP H . 50802 1 304 . 1 . 1 82 82 ASP CA C 13 58.194 0.000 . . . . . . . 104 ASP CA . 50802 1 305 . 1 . 1 82 82 ASP CB C 13 39.633 0.000 . . . . . . . 104 ASP CB . 50802 1 306 . 1 . 1 82 82 ASP N N 15 121.193 0.000 . . . . . . . 104 ASP N . 50802 1 307 . 1 . 1 83 83 PHE H H 1 7.882 0.000 . . . . . . . 105 PHE H . 50802 1 308 . 1 . 1 83 83 PHE CA C 13 63.583 0.000 . . . . . . . 105 PHE CA . 50802 1 309 . 1 . 1 83 83 PHE CB C 13 32.846 0.000 . . . . . . . 105 PHE CB . 50802 1 310 . 1 . 1 83 83 PHE N N 15 119.759 0.000 . . . . . . . 105 PHE N . 50802 1 311 . 1 . 1 84 84 ASN H H 1 8.325 0.000 . . . . . . . 106 ASN H . 50802 1 312 . 1 . 1 84 84 ASN CA C 13 57.394 0.000 . . . . . . . 106 ASN CA . 50802 1 313 . 1 . 1 84 84 ASN CB C 13 38.598 0.000 . . . . . . . 106 ASN CB . 50802 1 314 . 1 . 1 84 84 ASN N N 15 116.576 0.000 . . . . . . . 106 ASN N . 50802 1 315 . 1 . 1 85 85 THR H H 1 8.856 0.000 . . . . . . . 107 THR H . 50802 1 316 . 1 . 1 85 85 THR CA C 13 66.580 0.000 . . . . . . . 107 THR CA . 50802 1 317 . 1 . 1 85 85 THR CB C 13 68.796 0.000 . . . . . . . 107 THR CB . 50802 1 318 . 1 . 1 85 85 THR N N 15 121.128 0.000 . . . . . . . 107 THR N . 50802 1 319 . 1 . 1 86 86 MET H H 1 7.695 0.000 . . . . . . . 108 MET H . 50802 1 320 . 1 . 1 86 86 MET CA C 13 60.158 0.000 . . . . . . . 108 MET CA . 50802 1 321 . 1 . 1 86 86 MET CB C 13 34.335 0.000 . . . . . . . 108 MET CB . 50802 1 322 . 1 . 1 86 86 MET N N 15 120.142 0.000 . . . . . . . 108 MET N . 50802 1 323 . 1 . 1 87 87 PHE H H 1 8.000 0.000 . . . . . . . 109 PHE H . 50802 1 324 . 1 . 1 87 87 PHE CA C 13 61.788 0.000 . . . . . . . 109 PHE CA . 50802 1 325 . 1 . 1 87 87 PHE CB C 13 38.013 0.000 . . . . . . . 109 PHE CB . 50802 1 326 . 1 . 1 87 87 PHE N N 15 116.960 0.000 . . . . . . . 109 PHE N . 50802 1 327 . 1 . 1 88 88 THR H H 1 8.495 0.000 . . . . . . . 110 THR H . 50802 1 328 . 1 . 1 88 88 THR CA C 13 67.093 0.000 . . . . . . . 110 THR CA . 50802 1 329 . 1 . 1 88 88 THR CB C 13 68.805 0.000 . . . . . . . 110 THR CB . 50802 1 330 . 1 . 1 88 88 THR N N 15 112.712 0.000 . . . . . . . 110 THR N . 50802 1 331 . 1 . 1 89 89 ASN H H 1 8.664 0.000 . . . . . . . 111 ASN H . 50802 1 332 . 1 . 1 89 89 ASN CA C 13 55.253 0.000 . . . . . . . 111 ASN CA . 50802 1 333 . 1 . 1 89 89 ASN CB C 13 37.981 0.000 . . . . . . . 111 ASN CB . 50802 1 334 . 1 . 1 89 89 ASN N N 15 119.209 0.000 . . . . . . . 111 ASN N . 50802 1 335 . 1 . 1 90 90 CYS H H 1 6.804 0.000 . . . . . . . 112 CYS H . 50802 1 336 . 1 . 1 90 90 CYS CA C 13 62.265 0.000 . . . . . . . 112 CYS CA . 50802 1 337 . 1 . 1 90 90 CYS CB C 13 26.147 0.000 . . . . . . . 112 CYS CB . 50802 1 338 . 1 . 1 90 90 CYS N N 15 118.133 0.000 . . . . . . . 112 CYS N . 50802 1 339 . 1 . 1 91 91 TYR H H 1 7.637 0.000 . . . . . . . 113 TYR H . 50802 1 340 . 1 . 1 91 91 TYR CA C 13 56.809 0.000 . . . . . . . 113 TYR CA . 50802 1 341 . 1 . 1 91 91 TYR CB C 13 36.308 0.000 . . . . . . . 113 TYR CB . 50802 1 342 . 1 . 1 91 91 TYR N N 15 119.007 0.000 . . . . . . . 113 TYR N . 50802 1 343 . 1 . 1 92 92 ILE H H 1 8.620 0.000 . . . . . . . 114 ILE H . 50802 1 344 . 1 . 1 92 92 ILE CA C 13 63.716 0.000 . . . . . . . 114 ILE CA . 50802 1 345 . 1 . 1 92 92 ILE CB C 13 38.447 0.000 . . . . . . . 114 ILE CB . 50802 1 346 . 1 . 1 92 92 ILE N N 15 117.238 0.000 . . . . . . . 114 ILE N . 50802 1 347 . 1 . 1 93 93 TYR H H 1 8.149 0.000 . . . . . . . 115 TYR H . 50802 1 348 . 1 . 1 93 93 TYR CA C 13 62.319 0.000 . . . . . . . 115 TYR CA . 50802 1 349 . 1 . 1 93 93 TYR CB C 13 40.333 0.000 . . . . . . . 115 TYR CB . 50802 1 350 . 1 . 1 93 93 TYR N N 15 117.849 0.000 . . . . . . . 115 TYR N . 50802 1 351 . 1 . 1 94 94 ASN H H 1 7.128 0.000 . . . . . . . 116 ASN H . 50802 1 352 . 1 . 1 94 94 ASN CA C 13 52.403 0.000 . . . . . . . 116 ASN CA . 50802 1 353 . 1 . 1 94 94 ASN CB C 13 41.664 0.000 . . . . . . . 116 ASN CB . 50802 1 354 . 1 . 1 94 94 ASN N N 15 112.550 0.000 . . . . . . . 116 ASN N . 50802 1 355 . 1 . 1 95 95 LYS H H 1 8.659 0.000 . . . . . . . 117 LYS H . 50802 1 356 . 1 . 1 95 95 LYS CA C 13 55.866 0.000 . . . . . . . 117 LYS CA . 50802 1 357 . 1 . 1 95 95 LYS CB C 13 31.682 0.000 . . . . . . . 117 LYS CB . 50802 1 358 . 1 . 1 95 95 LYS N N 15 119.613 0.000 . . . . . . . 117 LYS N . 50802 1 359 . 1 . 1 96 96 PRO CA C 13 65.187 0.000 . . . . . . . 118 PRO CA . 50802 1 360 . 1 . 1 96 96 PRO CB C 13 32.351 0.000 . . . . . . . 118 PRO CB . 50802 1 361 . 1 . 1 97 97 THR H H 1 6.695 0.000 . . . . . . . 119 THR H . 50802 1 362 . 1 . 1 97 97 THR CA C 13 60.239 0.000 . . . . . . . 119 THR CA . 50802 1 363 . 1 . 1 97 97 THR CB C 13 68.945 0.000 . . . . . . . 119 THR CB . 50802 1 364 . 1 . 1 97 97 THR N N 15 100.316 0.000 . . . . . . . 119 THR N . 50802 1 365 . 1 . 1 98 98 ASP H H 1 7.788 0.000 . . . . . . . 120 ASP H . 50802 1 366 . 1 . 1 98 98 ASP CA C 13 55.493 0.000 . . . . . . . 120 ASP CA . 50802 1 367 . 1 . 1 98 98 ASP CB C 13 40.982 0.000 . . . . . . . 120 ASP CB . 50802 1 368 . 1 . 1 98 98 ASP N N 15 124.203 0.000 . . . . . . . 120 ASP N . 50802 1 369 . 1 . 1 99 99 ASP H H 1 8.356 0.000 . . . . . . . 121 ASP H . 50802 1 370 . 1 . 1 99 99 ASP CA C 13 58.417 0.000 . . . . . . . 121 ASP CA . 50802 1 371 . 1 . 1 99 99 ASP CB C 13 41.675 0.000 . . . . . . . 121 ASP CB . 50802 1 372 . 1 . 1 99 99 ASP N N 15 122.663 0.000 . . . . . . . 121 ASP N . 50802 1 373 . 1 . 1 100 100 ILE H H 1 9.150 0.000 . . . . . . . 122 ILE H . 50802 1 374 . 1 . 1 100 100 ILE CA C 13 60.303 0.000 . . . . . . . 122 ILE CA . 50802 1 375 . 1 . 1 100 100 ILE CB C 13 37.869 0.000 . . . . . . . 122 ILE CB . 50802 1 376 . 1 . 1 100 100 ILE N N 15 116.684 0.000 . . . . . . . 122 ILE N . 50802 1 377 . 1 . 1 101 101 VAL H H 1 6.946 0.000 . . . . . . . 123 VAL H . 50802 1 378 . 1 . 1 101 101 VAL CA C 13 67.073 0.000 . . . . . . . 123 VAL CA . 50802 1 379 . 1 . 1 101 101 VAL CB C 13 31.151 0.000 . . . . . . . 123 VAL CB . 50802 1 380 . 1 . 1 101 101 VAL N N 15 123.848 0.000 . . . . . . . 123 VAL N . 50802 1 381 . 1 . 1 102 102 LEU H H 1 7.102 0.000 . . . . . . . 124 LEU H . 50802 1 382 . 1 . 1 102 102 LEU CA C 13 58.237 0.000 . . . . . . . 124 LEU CA . 50802 1 383 . 1 . 1 102 102 LEU CB C 13 40.662 0.000 . . . . . . . 124 LEU CB . 50802 1 384 . 1 . 1 102 102 LEU N N 15 120.947 0.000 . . . . . . . 124 LEU N . 50802 1 385 . 1 . 1 103 103 MET H H 1 8.218 0.000 . . . . . . . 125 MET H . 50802 1 386 . 1 . 1 103 103 MET CA C 13 59.206 0.000 . . . . . . . 125 MET CA . 50802 1 387 . 1 . 1 103 103 MET CB C 13 34.085 0.000 . . . . . . . 125 MET CB . 50802 1 388 . 1 . 1 103 103 MET N N 15 120.036 0.000 . . . . . . . 125 MET N . 50802 1 389 . 1 . 1 104 104 ALA H H 1 8.477 0.000 . . . . . . . 126 ALA H . 50802 1 390 . 1 . 1 104 104 ALA CA C 13 55.848 0.000 . . . . . . . 126 ALA CA . 50802 1 391 . 1 . 1 104 104 ALA CB C 13 19.614 0.000 . . . . . . . 126 ALA CB . 50802 1 392 . 1 . 1 104 104 ALA N N 15 121.929 0.000 . . . . . . . 126 ALA N . 50802 1 393 . 1 . 1 105 105 GLN H H 1 8.841 0.000 . . . . . . . 127 GLN H . 50802 1 394 . 1 . 1 105 105 GLN CA C 13 58.800 0.000 . . . . . . . 127 GLN CA . 50802 1 395 . 1 . 1 105 105 GLN CB C 13 28.392 0.000 . . . . . . . 127 GLN CB . 50802 1 396 . 1 . 1 105 105 GLN N N 15 116.268 0.000 . . . . . . . 127 GLN N . 50802 1 397 . 1 . 1 106 106 ALA H H 1 7.649 0.000 . . . . . . . 128 ALA H . 50802 1 398 . 1 . 1 106 106 ALA CA C 13 55.143 0.000 . . . . . . . 128 ALA CA . 50802 1 399 . 1 . 1 106 106 ALA CB C 13 17.906 0.000 . . . . . . . 128 ALA CB . 50802 1 400 . 1 . 1 106 106 ALA N N 15 122.419 0.000 . . . . . . . 128 ALA N . 50802 1 401 . 1 . 1 107 107 LEU H H 1 7.821 0.000 . . . . . . . 129 LEU H . 50802 1 402 . 1 . 1 107 107 LEU CA C 13 57.394 0.000 . . . . . . . 129 LEU CA . 50802 1 403 . 1 . 1 107 107 LEU CB C 13 42.452 0.000 . . . . . . . 129 LEU CB . 50802 1 404 . 1 . 1 107 107 LEU N N 15 119.233 0.000 . . . . . . . 129 LEU N . 50802 1 405 . 1 . 1 108 108 GLU H H 1 8.908 0.000 . . . . . . . 130 GLU H . 50802 1 406 . 1 . 1 108 108 GLU CA C 13 59.089 0.000 . . . . . . . 130 GLU CA . 50802 1 407 . 1 . 1 108 108 GLU CB C 13 28.508 0.000 . . . . . . . 130 GLU CB . 50802 1 408 . 1 . 1 108 108 GLU N N 15 122.231 0.000 . . . . . . . 130 GLU N . 50802 1 409 . 1 . 1 109 109 LYS H H 1 7.666 0.000 . . . . . . . 131 LYS H . 50802 1 410 . 1 . 1 109 109 LYS CA C 13 60.174 0.000 . . . . . . . 131 LYS CA . 50802 1 411 . 1 . 1 109 109 LYS CB C 13 32.372 0.000 . . . . . . . 131 LYS CB . 50802 1 412 . 1 . 1 109 109 LYS N N 15 118.048 0.000 . . . . . . . 131 LYS N . 50802 1 413 . 1 . 1 110 110 ILE H H 1 7.064 0.000 . . . . . . . 132 ILE H . 50802 1 414 . 1 . 1 110 110 ILE CA C 13 64.532 0.000 . . . . . . . 132 ILE CA . 50802 1 415 . 1 . 1 110 110 ILE CB C 13 37.688 0.000 . . . . . . . 132 ILE CB . 50802 1 416 . 1 . 1 110 110 ILE N N 15 119.813 0.000 . . . . . . . 132 ILE N . 50802 1 417 . 1 . 1 111 111 PHE H H 1 8.550 0.000 . . . . . . . 133 PHE H . 50802 1 418 . 1 . 1 111 111 PHE CA C 13 61.668 0.000 . . . . . . . 133 PHE CA . 50802 1 419 . 1 . 1 111 111 PHE CB C 13 38.806 0.000 . . . . . . . 133 PHE CB . 50802 1 420 . 1 . 1 111 111 PHE N N 15 121.341 0.000 . . . . . . . 133 PHE N . 50802 1 421 . 1 . 1 112 112 LEU H H 1 8.725 0.000 . . . . . . . 134 LEU H . 50802 1 422 . 1 . 1 112 112 LEU CA C 13 57.657 0.000 . . . . . . . 134 LEU CA . 50802 1 423 . 1 . 1 112 112 LEU CB C 13 41.635 0.000 . . . . . . . 134 LEU CB . 50802 1 424 . 1 . 1 112 112 LEU N N 15 118.633 0.000 . . . . . . . 134 LEU N . 50802 1 425 . 1 . 1 113 113 GLN H H 1 7.808 0.000 . . . . . . . 135 GLN H . 50802 1 426 . 1 . 1 113 113 GLN CA C 13 58.943 0.000 . . . . . . . 135 GLN CA . 50802 1 427 . 1 . 1 113 113 GLN CB C 13 28.343 0.000 . . . . . . . 135 GLN CB . 50802 1 428 . 1 . 1 113 113 GLN N N 15 120.030 0.000 . . . . . . . 135 GLN N . 50802 1 429 . 1 . 1 114 114 LYS H H 1 8.334 0.000 . . . . . . . 136 LYS H . 50802 1 430 . 1 . 1 114 114 LYS CA C 13 56.639 0.000 . . . . . . . 136 LYS CA . 50802 1 431 . 1 . 1 114 114 LYS CB C 13 32.032 0.000 . . . . . . . 136 LYS CB . 50802 1 432 . 1 . 1 114 114 LYS N N 15 115.046 0.000 . . . . . . . 136 LYS N . 50802 1 433 . 1 . 1 115 115 VAL H H 1 8.823 0.000 . . . . . . . 137 VAL H . 50802 1 434 . 1 . 1 115 115 VAL CA C 13 66.757 0.000 . . . . . . . 137 VAL CA . 50802 1 435 . 1 . 1 115 115 VAL CB C 13 31.091 0.000 . . . . . . . 137 VAL CB . 50802 1 436 . 1 . 1 115 115 VAL N N 15 122.210 0.000 . . . . . . . 137 VAL N . 50802 1 437 . 1 . 1 116 116 ALA H H 1 7.453 0.000 . . . . . . . 138 ALA H . 50802 1 438 . 1 . 1 116 116 ALA CA C 13 54.593 0.000 . . . . . . . 138 ALA CA . 50802 1 439 . 1 . 1 116 116 ALA CB C 13 17.987 0.000 . . . . . . . 138 ALA CB . 50802 1 440 . 1 . 1 116 116 ALA N N 15 122.906 0.000 . . . . . . . 138 ALA N . 50802 1 441 . 1 . 1 117 117 GLN H H 1 6.809 0.000 . . . . . . . 139 GLN H . 50802 1 442 . 1 . 1 117 117 GLN CA C 13 54.075 0.000 . . . . . . . 139 GLN CA . 50802 1 443 . 1 . 1 117 117 GLN CB C 13 29.080 0.000 . . . . . . . 139 GLN CB . 50802 1 444 . 1 . 1 117 117 GLN N N 15 113.436 0.000 . . . . . . . 139 GLN N . 50802 1 445 . 1 . 1 118 118 MET H H 1 7.033 0.000 . . . . . . . 140 MET H . 50802 1 446 . 1 . 1 118 118 MET CA C 13 55.112 0.000 . . . . . . . 140 MET CA . 50802 1 447 . 1 . 1 118 118 MET CB C 13 34.786 0.000 . . . . . . . 140 MET CB . 50802 1 448 . 1 . 1 118 118 MET N N 15 121.972 0.000 . . . . . . . 140 MET N . 50802 1 449 . 1 . 1 119 119 PRO CA C 13 62.707 0.000 . . . . . . . 141 PRO CA . 50802 1 450 . 1 . 1 119 119 PRO CB C 13 32.384 0.000 . . . . . . . 141 PRO CB . 50802 1 451 . 1 . 1 120 120 GLN H H 1 8.330 0.000 . . . . . . . 142 GLN H . 50802 1 452 . 1 . 1 120 120 GLN CA C 13 55.872 0.000 . . . . . . . 142 GLN CA . 50802 1 453 . 1 . 1 120 120 GLN CB C 13 29.364 0.000 . . . . . . . 142 GLN CB . 50802 1 454 . 1 . 1 120 120 GLN N N 15 119.580 0.000 . . . . . . . 142 GLN N . 50802 1 455 . 1 . 1 121 121 GLU H H 1 8.402 0.000 . . . . . . . 143 GLU H . 50802 1 456 . 1 . 1 121 121 GLU CA C 13 57.131 0.000 . . . . . . . 143 GLU CA . 50802 1 457 . 1 . 1 121 121 GLU CB C 13 30.764 0.000 . . . . . . . 143 GLU CB . 50802 1 458 . 1 . 1 121 121 GLU N N 15 123.288 0.000 . . . . . . . 143 GLU N . 50802 1 459 . 1 . 1 122 122 GLU H H 1 8.046 0.000 . . . . . . . 144 GLU H . 50802 1 460 . 1 . 1 122 122 GLU CA C 13 58.200 0.000 . . . . . . . 144 GLU CA . 50802 1 461 . 1 . 1 122 122 GLU CB C 13 31.600 0.000 . . . . . . . 144 GLU CB . 50802 1 462 . 1 . 1 122 122 GLU N N 15 128.623 0.000 . . . . . . . 144 GLU N . 50802 1 stop_ save_