data_27659 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27659 _Entry.Title ; Backbone assignment of human ribonuclease 6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-22 _Entry.Accession_date 2018-10-22 _Entry.Last_release_date 2018-10-22 _Entry.Original_release_date 2018-10-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignment of human ribonuclease 6' _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 David Bernard . N. . . 27659 2 Donald Gagne . . . . 27659 3 Myriam Letourneau . . . . 27659 4 Nicolas Doucet . . . . 27659 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut National de la Recherche Scientifique - Institut Armand-Frappier' . 27659 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27659 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 27659 '15N chemical shifts' 137 27659 '1H chemical shifts' 146 27659 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 . . 2020-02-25 2018-10-22 update BMRB 'update entry citation' 27659 1 . . 2018-11-28 2018-10-22 original author 'original release' 27659 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27659 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31909602 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insights into Structural and Dynamical Changes Experienced by Human RNase 6 upon Ligand Binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 59 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 755 _Citation.Page_last 765 _Citation.Year 2020 _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 Chitra Narayanan C. . . . 27659 1 2 David Bernard D. N. . . 27659 1 3 Myriam Letourneau M. . . . 27659 1 4 Jacinthe Gagnon J. . . . 27659 1 5 Donald Gagne D. . . . 27659 1 6 Khushboo Bafna K. . . . 27659 1 7 Charles Calmettes C. . . . 27659 1 8 Jean-Francois Couture J. F. . . 27659 1 9 Pratul Agarwal P. K. . . 27659 1 10 Nicolas Doucet N. . . . 27659 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27659 _Assembly.ID 1 _Assembly.Name 'RNase 6' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14653 _Assembly.Enzyme_commission_number . _Assembly.Details 'Two possible conformations of the same monomer' _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 'RNase 6, Major_conformer' 1 $RNase6 A . yes native yes no . . 'Conformer making up ~75% of the protein sample' 27659 1 2 'RNase 6, Minor_conformer' 1 $RNase6 A . yes native yes no . . 'Conformer making up ~25% of the protein sample' 27659 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 4x09 . . 'X-ray crystallography' 1.72 . . 27659 1 yes PDB 5oab . . 'X-ray crystallography' 1.11 . . 27659 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNase6 _Entity.Sf_category entity _Entity.Sf_framecode RNase6 _Entity.Entry_ID 27659 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNase6 _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 ; WPKRLTKAHWFEIQHIQPSP LQCNRAMSGINNYTQHCKHQ NTFLHDSFQNVAAVCDLLSI VCKNRRHNCHQSSKPVNMTD CRLTSGKYPQCRYSAAAQYK FFIVACDPPQKSDPPYKLVP VHLDSIL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 127 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14653 _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 UNP Q93091 . . . . . . . . . . . . . . . . 27659 1 2 yes PDB 4x09 . . . . . . . . . . . . . . . . 27659 1 3 yes PDB 5oab . . . . . . . . . . . . . . . . 27659 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 . TRP . 27659 1 2 . PRO . 27659 1 3 . LYS . 27659 1 4 . ARG . 27659 1 5 . LEU . 27659 1 6 . THR . 27659 1 7 . LYS . 27659 1 8 . ALA . 27659 1 9 . HIS . 27659 1 10 . TRP . 27659 1 11 . PHE . 27659 1 12 . GLU . 27659 1 13 . ILE . 27659 1 14 . GLN . 27659 1 15 . HIS . 27659 1 16 . ILE . 27659 1 17 . GLN . 27659 1 18 . PRO . 27659 1 19 . SER . 27659 1 20 . PRO . 27659 1 21 . LEU . 27659 1 22 . GLN . 27659 1 23 . CYS . 27659 1 24 . ASN . 27659 1 25 . ARG . 27659 1 26 . ALA . 27659 1 27 . MET . 27659 1 28 . SER . 27659 1 29 . GLY . 27659 1 30 . ILE . 27659 1 31 . ASN . 27659 1 32 . ASN . 27659 1 33 . TYR . 27659 1 34 . THR . 27659 1 35 . GLN . 27659 1 36 . HIS . 27659 1 37 . CYS . 27659 1 38 . LYS . 27659 1 39 . HIS . 27659 1 40 . GLN . 27659 1 41 . ASN . 27659 1 42 . THR . 27659 1 43 . PHE . 27659 1 44 . LEU . 27659 1 45 . HIS . 27659 1 46 . ASP . 27659 1 47 . SER . 27659 1 48 . PHE . 27659 1 49 . GLN . 27659 1 50 . ASN . 27659 1 51 . VAL . 27659 1 52 . ALA . 27659 1 53 . ALA . 27659 1 54 . VAL . 27659 1 55 . CYS . 27659 1 56 . ASP . 27659 1 57 . LEU . 27659 1 58 . LEU . 27659 1 59 . SER . 27659 1 60 . ILE . 27659 1 61 . VAL . 27659 1 62 . CYS . 27659 1 63 . LYS . 27659 1 64 . ASN . 27659 1 65 . ARG . 27659 1 66 . ARG . 27659 1 67 . HIS . 27659 1 68 . ASN . 27659 1 69 . CYS . 27659 1 70 . HIS . 27659 1 71 . GLN . 27659 1 72 . SER . 27659 1 73 . SER . 27659 1 74 . LYS . 27659 1 75 . PRO . 27659 1 76 . VAL . 27659 1 77 . ASN . 27659 1 78 . MET . 27659 1 79 . THR . 27659 1 80 . ASP . 27659 1 81 . CYS . 27659 1 82 . ARG . 27659 1 83 . LEU . 27659 1 84 . THR . 27659 1 85 . SER . 27659 1 86 . GLY . 27659 1 87 . LYS . 27659 1 88 . TYR . 27659 1 89 . PRO . 27659 1 90 . GLN . 27659 1 91 . CYS . 27659 1 92 . ARG . 27659 1 93 . TYR . 27659 1 94 . SER . 27659 1 95 . ALA . 27659 1 96 . ALA . 27659 1 97 . ALA . 27659 1 98 . GLN . 27659 1 99 . TYR . 27659 1 100 . LYS . 27659 1 101 . PHE . 27659 1 102 . PHE . 27659 1 103 . ILE . 27659 1 104 . VAL . 27659 1 105 . ALA . 27659 1 106 . CYS . 27659 1 107 . ASP . 27659 1 108 . PRO . 27659 1 109 . PRO . 27659 1 110 . GLN . 27659 1 111 . LYS . 27659 1 112 . SER . 27659 1 113 . ASP . 27659 1 114 . PRO . 27659 1 115 . PRO . 27659 1 116 . TYR . 27659 1 117 . LYS . 27659 1 118 . LEU . 27659 1 119 . VAL . 27659 1 120 . PRO . 27659 1 121 . VAL . 27659 1 122 . HIS . 27659 1 123 . LEU . 27659 1 124 . ASP . 27659 1 125 . SER . 27659 1 126 . ILE . 27659 1 127 . LEU . 27659 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 . TRP 1 1 27659 1 . PRO 2 2 27659 1 . LYS 3 3 27659 1 . ARG 4 4 27659 1 . LEU 5 5 27659 1 . THR 6 6 27659 1 . LYS 7 7 27659 1 . ALA 8 8 27659 1 . HIS 9 9 27659 1 . TRP 10 10 27659 1 . PHE 11 11 27659 1 . GLU 12 12 27659 1 . ILE 13 13 27659 1 . GLN 14 14 27659 1 . HIS 15 15 27659 1 . ILE 16 16 27659 1 . GLN 17 17 27659 1 . PRO 18 18 27659 1 . SER 19 19 27659 1 . PRO 20 20 27659 1 . LEU 21 21 27659 1 . GLN 22 22 27659 1 . CYS 23 23 27659 1 . ASN 24 24 27659 1 . ARG 25 25 27659 1 . ALA 26 26 27659 1 . MET 27 27 27659 1 . SER 28 28 27659 1 . GLY 29 29 27659 1 . ILE 30 30 27659 1 . ASN 31 31 27659 1 . ASN 32 32 27659 1 . TYR 33 33 27659 1 . THR 34 34 27659 1 . GLN 35 35 27659 1 . HIS 36 36 27659 1 . CYS 37 37 27659 1 . LYS 38 38 27659 1 . HIS 39 39 27659 1 . GLN 40 40 27659 1 . ASN 41 41 27659 1 . THR 42 42 27659 1 . PHE 43 43 27659 1 . LEU 44 44 27659 1 . HIS 45 45 27659 1 . ASP 46 46 27659 1 . SER 47 47 27659 1 . PHE 48 48 27659 1 . GLN 49 49 27659 1 . ASN 50 50 27659 1 . VAL 51 51 27659 1 . ALA 52 52 27659 1 . ALA 53 53 27659 1 . VAL 54 54 27659 1 . CYS 55 55 27659 1 . ASP 56 56 27659 1 . LEU 57 57 27659 1 . LEU 58 58 27659 1 . SER 59 59 27659 1 . ILE 60 60 27659 1 . VAL 61 61 27659 1 . CYS 62 62 27659 1 . LYS 63 63 27659 1 . ASN 64 64 27659 1 . ARG 65 65 27659 1 . ARG 66 66 27659 1 . HIS 67 67 27659 1 . ASN 68 68 27659 1 . CYS 69 69 27659 1 . HIS 70 70 27659 1 . GLN 71 71 27659 1 . SER 72 72 27659 1 . SER 73 73 27659 1 . LYS 74 74 27659 1 . PRO 75 75 27659 1 . VAL 76 76 27659 1 . ASN 77 77 27659 1 . MET 78 78 27659 1 . THR 79 79 27659 1 . ASP 80 80 27659 1 . CYS 81 81 27659 1 . ARG 82 82 27659 1 . LEU 83 83 27659 1 . THR 84 84 27659 1 . SER 85 85 27659 1 . GLY 86 86 27659 1 . LYS 87 87 27659 1 . TYR 88 88 27659 1 . PRO 89 89 27659 1 . GLN 90 90 27659 1 . CYS 91 91 27659 1 . ARG 92 92 27659 1 . TYR 93 93 27659 1 . SER 94 94 27659 1 . ALA 95 95 27659 1 . ALA 96 96 27659 1 . ALA 97 97 27659 1 . GLN 98 98 27659 1 . TYR 99 99 27659 1 . LYS 100 100 27659 1 . PHE 101 101 27659 1 . PHE 102 102 27659 1 . ILE 103 103 27659 1 . VAL 104 104 27659 1 . ALA 105 105 27659 1 . CYS 106 106 27659 1 . ASP 107 107 27659 1 . PRO 108 108 27659 1 . PRO 109 109 27659 1 . GLN 110 110 27659 1 . LYS 111 111 27659 1 . SER 112 112 27659 1 . ASP 113 113 27659 1 . PRO 114 114 27659 1 . PRO 115 115 27659 1 . TYR 116 116 27659 1 . LYS 117 117 27659 1 . LEU 118 118 27659 1 . VAL 119 119 27659 1 . PRO 120 120 27659 1 . VAL 121 121 27659 1 . HIS 122 122 27659 1 . LEU 123 123 27659 1 . ASP 124 124 27659 1 . SER 125 125 27659 1 . ILE 126 126 27659 1 . LEU 127 127 27659 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 27659 _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 $RNase6 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . RNASE6 . 27659 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 27659 _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 $RNase6 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pJ414 . . . 27659 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27659 _Sample.ID 1 _Sample.Name . _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 RNase6 '[U-99% 13C; U-99% 15N]' . . 1 $RNase6 . . 680 . . uM . . . . 27659 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 27659 1 3 'sodium acetate' 'natural abundance' . . . . . . 15 . . mM . . . . 27659 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 27659 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.015 . M 27659 1 pH 5.0 . pH 27659 1 pressure 1 . atm 27659 1 temperature 298 . K 27659 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 27659 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27659 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27659 1 . 'peak picking' 27659 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27659 _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' . . 27659 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27659 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Guelph600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Guelph600 _NMR_spectrometer.Entry_ID 27659 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Magnet belongs to University of Guelph NMR Centre' _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 27659 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Guelph600 Bruker Avance . 600 'Magnet belongs to University of Guelph NMR Centre' . . 27659 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 27659 _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 $Guelph600 . . . . . . . . . . . . . . . . 27659 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Guelph600 . . . . . . . . . . . . . . . . 27659 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Guelph600 . . . . . . . . . . . . . . . . 27659 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 27659 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 27659 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27659 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27659 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_major_conformer _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_major_conformer _Assigned_chem_shift_list.Entry_ID 27659 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . _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' . . . 27659 1 2 '3D HNCACB' . . . 27659 1 3 '3D CBCA(CO)NH' . . . 27659 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 $CcpNMR . . 27659 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 62.9268 0.0461 . 6 . 0.7322 . . . 2 PRO CA . 27659 1 2 . 1 . 1 2 2 PRO CB C 13 31.8266 0.0164 . 6 . 0.7191 . . . 2 PRO CB . 27659 1 3 . 1 . 1 3 3 LYS H H 1 8.1563 0.0010 . 6 . 0.7326 . . . 3 LYS H . 27659 1 4 . 1 . 1 3 3 LYS CA C 13 57.5082 0.0245 . 6 . 0.7631 . . . 3 LYS CA . 27659 1 5 . 1 . 1 3 3 LYS CB C 13 32.8923 0.0011 . 6 . 0.7434 . . . 3 LYS CB . 27659 1 6 . 1 . 1 3 3 LYS N N 15 121.4632 0.0241 . 6 . 0.7326 . . . 3 LYS N . 27659 1 7 . 1 . 1 4 4 ARG H H 1 8.2410 0.0010 . 6 . 0.7776 . . . 4 ARG H . 27659 1 8 . 1 . 1 4 4 ARG CA C 13 56.3103 0.0863 . 1 . . . . . 4 ARG CA . 27659 1 9 . 1 . 1 4 4 ARG CB C 13 30.0164 0.0237 . 6 . 0.7886 . . . 4 ARG CB . 27659 1 10 . 1 . 1 4 4 ARG N N 15 117.7931 0.0157 . 6 . 0.7776 . . . 4 ARG N . 27659 1 11 . 1 . 1 5 5 LEU H H 1 8.0138 0.0009 . 6 . 0.7977 . . . 5 LEU H . 27659 1 12 . 1 . 1 5 5 LEU CA C 13 54.0705 0.0251 . 1 . . . . . 5 LEU CA . 27659 1 13 . 1 . 1 5 5 LEU CB C 13 44.2599 0.0473 . 1 . . . . . 5 LEU CB . 27659 1 14 . 1 . 1 5 5 LEU N N 15 122.7284 0.0306 . 6 . 0.7977 . . . 5 LEU N . 27659 1 15 . 1 . 1 6 6 THR H H 1 8.4541 0.0016 . 1 . . . . . 6 THR H . 27659 1 16 . 1 . 1 6 6 THR CA C 13 61.0561 0.0187 . 1 . . . . . 6 THR CA . 27659 1 17 . 1 . 1 6 6 THR CB C 13 69.3982 0.0560 . 1 . . . . . 6 THR CB . 27659 1 18 . 1 . 1 6 6 THR N N 15 114.4271 0.0252 . 1 . . . . . 6 THR N . 27659 1 19 . 1 . 1 7 7 LYS H H 1 8.8675 0.0012 . 1 . . . . . 7 LYS H . 27659 1 20 . 1 . 1 7 7 LYS CA C 13 60.6473 0.0704 . 1 . . . . . 7 LYS CA . 27659 1 21 . 1 . 1 7 7 LYS CB C 13 32.6384 0.0141 . 1 . . . . . 7 LYS CB . 27659 1 22 . 1 . 1 7 7 LYS N N 15 121.2269 0.0289 . 1 . . . . . 7 LYS N . 27659 1 23 . 1 . 1 8 8 ALA H H 1 10.1712 0.0022 . 6 . 0.7933 . . . 8 ALA H . 27659 1 24 . 1 . 1 8 8 ALA CA C 13 54.7292 0.0417 . 1 . . . . . 8 ALA CA . 27659 1 25 . 1 . 1 8 8 ALA CB C 13 17.9347 0.0409 . 1 . . . . . 8 ALA CB . 27659 1 26 . 1 . 1 8 8 ALA N N 15 123.8910 0.0178 . 6 . 0.7933 . . . 8 ALA N . 27659 1 27 . 1 . 1 9 9 HIS H H 1 8.4653 0.0011 . 1 . . . . . 9 HIS H . 27659 1 28 . 1 . 1 9 9 HIS CA C 13 56.9376 0.0123 . 1 . . . . . 9 HIS CA . 27659 1 29 . 1 . 1 9 9 HIS CB C 13 29.1111 0.0050 . 1 . . . . . 9 HIS CB . 27659 1 30 . 1 . 1 9 9 HIS N N 15 119.2081 0.0240 . 1 . . . . . 9 HIS N . 27659 1 31 . 1 . 1 10 10 TRP H H 1 8.8265 0.0008 . 1 . . . . . 10 TRP H . 27659 1 32 . 1 . 1 10 10 TRP CA C 13 58.5179 0.0305 . 1 . . . . . 10 TRP CA . 27659 1 33 . 1 . 1 10 10 TRP CB C 13 30.9872 0.0274 . 1 . . . . . 10 TRP CB . 27659 1 34 . 1 . 1 10 10 TRP N N 15 120.9491 0.0209 . 1 . . . . . 10 TRP N . 27659 1 35 . 1 . 1 11 11 PHE H H 1 8.5962 0.0011 . 1 . . . . . 11 PHE H . 27659 1 36 . 1 . 1 11 11 PHE CA C 13 62.2655 0.0249 . 1 . . . . . 11 PHE CA . 27659 1 37 . 1 . 1 11 11 PHE CB C 13 38.7857 0.0218 . 1 . . . . . 11 PHE CB . 27659 1 38 . 1 . 1 11 11 PHE N N 15 121.3972 0.0230 . 1 . . . . . 11 PHE N . 27659 1 39 . 1 . 1 12 12 GLU H H 1 8.5022 0.0010 . 1 . . . . . 12 GLU H . 27659 1 40 . 1 . 1 12 12 GLU CA C 13 59.7546 0.0700 . 1 . . . . . 12 GLU CA . 27659 1 41 . 1 . 1 12 12 GLU CB C 13 30.2332 0.0454 . 1 . . . . . 12 GLU CB . 27659 1 42 . 1 . 1 12 12 GLU N N 15 122.1972 0.0182 . 1 . . . . . 12 GLU N . 27659 1 43 . 1 . 1 13 13 ILE H H 1 8.3564 0.0009 . 6 . 0.7476 . . . 13 ILE H . 27659 1 44 . 1 . 1 13 13 ILE CA C 13 64.7684 0.1040 . 1 . . . . . 13 ILE CA . 27659 1 45 . 1 . 1 13 13 ILE CB C 13 38.7967 0.0240 . 1 . . . . . 13 ILE CB . 27659 1 46 . 1 . 1 13 13 ILE N N 15 119.1957 0.0163 . 6 . 0.7476 . . . 13 ILE N . 27659 1 47 . 1 . 1 14 14 GLN H H 1 7.5712 0.0037 . 1 . . . . . 14 GLN H . 27659 1 48 . 1 . 1 14 14 GLN CA C 13 58.2677 0.1670 . 1 . . . . . 14 GLN CA . 27659 1 49 . 1 . 1 14 14 GLN CB C 13 31.1407 0.0011 . 1 . . . . . 14 GLN CB . 27659 1 50 . 1 . 1 14 14 GLN N N 15 114.2830 0.0360 . 1 . . . . . 14 GLN N . 27659 1 51 . 1 . 1 15 15 HIS H H 1 7.8265 0.0013 . 6 . 0.7897 . . . 15 HIS H . 27659 1 52 . 1 . 1 15 15 HIS CA C 13 55.3847 0.0342 . 1 . . . . . 15 HIS CA . 27659 1 53 . 1 . 1 15 15 HIS CB C 13 30.8786 0.1021 . 1 . . . . . 15 HIS CB . 27659 1 54 . 1 . 1 15 15 HIS N N 15 106.5944 0.0596 . 1 . . . . . 15 HIS N . 27659 1 55 . 1 . 1 16 16 ILE H H 1 8.4132 0.0009 . 1 . . . . . 16 ILE H . 27659 1 56 . 1 . 1 16 16 ILE CA C 13 58.9375 0.0222 . 1 . . . . . 16 ILE CA . 27659 1 57 . 1 . 1 16 16 ILE CB C 13 34.5645 0.0618 . 1 . . . . . 16 ILE CB . 27659 1 58 . 1 . 1 16 16 ILE N N 15 121.3135 0.0440 . 1 . . . . . 16 ILE N . 27659 1 59 . 1 . 1 17 17 GLN H H 1 8.7324 0.0013 . 1 . . . . . 17 GLN H . 27659 1 60 . 1 . 1 17 17 GLN CA C 13 52.9392 . . 1 . . . . . 17 GLN CA . 27659 1 61 . 1 . 1 17 17 GLN CB C 13 33.3837 . . 1 . . . . . 17 GLN CB . 27659 1 62 . 1 . 1 17 17 GLN N N 15 130.0707 0.0308 . 1 . . . . . 17 GLN N . 27659 1 63 . 1 . 1 18 18 PRO CA C 13 66.4031 0.0263 . 6 . 0.8143 . . . 18 PRO CA . 27659 1 64 . 1 . 1 18 18 PRO CB C 13 32.1011 0.0227 . 6 . 0.8042 . . . 18 PRO CB . 27659 1 65 . 1 . 1 19 19 SER H H 1 7.4689 0.0012 . 6 . 0.8136 . . . 19 SER H . 27659 1 66 . 1 . 1 19 19 SER CA C 13 54.1419 . . 6 . 0.8206 . . . 19 SER CA . 27659 1 67 . 1 . 1 19 19 SER CB C 13 63.6950 . . 6 . 0.8432 . . . 19 SER CB . 27659 1 68 . 1 . 1 19 19 SER N N 15 110.6183 0.0151 . 6 . 0.8136 . . . 19 SER N . 27659 1 69 . 1 . 1 20 20 PRO CA C 13 63.9118 0.0370 . 1 . . . . . 20 PRO CA . 27659 1 70 . 1 . 1 20 20 PRO CB C 13 32.2198 0.0306 . 1 . . . . . 20 PRO CB . 27659 1 71 . 1 . 1 21 21 LEU H H 1 7.3773 0.0015 . 1 . . . . . 21 LEU H . 27659 1 72 . 1 . 1 21 21 LEU CA C 13 52.1869 0.0310 . 1 . . . . . 21 LEU CA . 27659 1 73 . 1 . 1 21 21 LEU CB C 13 46.3095 0.0453 . 1 . . . . . 21 LEU CB . 27659 1 74 . 1 . 1 21 21 LEU N N 15 123.9590 0.0152 . 1 . . . . . 21 LEU N . 27659 1 75 . 1 . 1 22 22 GLN H H 1 8.4359 0.0008 . 1 . . . . . 22 GLN H . 27659 1 76 . 1 . 1 22 22 GLN CA C 13 55.9914 0.0179 . 1 . . . . . 22 GLN CA . 27659 1 77 . 1 . 1 22 22 GLN CB C 13 28.9508 0.0200 . 1 . . . . . 22 GLN CB . 27659 1 78 . 1 . 1 22 22 GLN N N 15 120.9249 0.0144 . 1 . . . . . 22 GLN N . 27659 1 79 . 1 . 1 23 23 CYS H H 1 9.5673 0.0042 . 1 . . . . . 23 CYS H . 27659 1 80 . 1 . 1 23 23 CYS CA C 13 60.7722 0.0278 . 1 . . . . . 23 CYS CA . 27659 1 81 . 1 . 1 23 23 CYS CB C 13 40.5473 0.1864 . 1 . . . . . 23 CYS CB . 27659 1 82 . 1 . 1 23 23 CYS N N 15 122.0850 0.1034 . 1 . . . . . 23 CYS N . 27659 1 83 . 1 . 1 24 24 ASN H H 1 9.2185 0.0012 . 6 . 0.7949 . . . 24 ASN H . 27659 1 84 . 1 . 1 24 24 ASN CA C 13 56.9289 0.0382 . 1 . . . . . 24 ASN CA . 27659 1 85 . 1 . 1 24 24 ASN CB C 13 36.7007 0.0572 . 1 . . . . . 24 ASN CB . 27659 1 86 . 1 . 1 24 24 ASN N N 15 117.5846 0.0283 . 1 . . . . . 24 ASN N . 27659 1 87 . 1 . 1 25 25 ARG H H 1 7.1493 0.0019 . 6 . 0.7564 . . . 25 ARG H . 27659 1 88 . 1 . 1 25 25 ARG CA C 13 58.0691 0.0406 . 6 . 0.7746 . . . 25 ARG CA . 27659 1 89 . 1 . 1 25 25 ARG CB C 13 30.4956 0.0274 . 6 . 0.7234 . . . 25 ARG CB . 27659 1 90 . 1 . 1 25 25 ARG N N 15 118.6228 0.0212 . 6 . 0.7564 . . . 25 ARG N . 27659 1 91 . 1 . 1 26 26 ALA H H 1 8.4100 0.0008 . 6 . 0.7638 . . . 26 ALA H . 27659 1 92 . 1 . 1 26 26 ALA CA C 13 54.4805 0.0336 . 6 . 0.7923 . . . 26 ALA CA . 27659 1 93 . 1 . 1 26 26 ALA CB C 13 20.6683 0.0216 . 6 . 0.8131 . . . 26 ALA CB . 27659 1 94 . 1 . 1 26 26 ALA N N 15 122.1441 0.0271 . 6 . 0.7638 . . . 26 ALA N . 27659 1 95 . 1 . 1 27 27 MET H H 1 8.9118 0.0020 . 6 . 0.7872 . . . 27 MET H . 27659 1 96 . 1 . 1 27 27 MET CA C 13 54.8130 0.0197 . 1 . . . . . 27 MET CA . 27659 1 97 . 1 . 1 27 27 MET CB C 13 29.0837 0.0624 . 1 . . . . . 27 MET CB . 27659 1 98 . 1 . 1 27 27 MET N N 15 113.3549 0.0308 . 6 . 0.7872 . . . 27 MET N . 27659 1 99 . 1 . 1 28 28 SER H H 1 7.4369 0.0010 . 6 . 0.7646 . . . 28 SER H . 27659 1 100 . 1 . 1 28 28 SER CA C 13 62.6685 0.1136 . 1 . . . . . 28 SER CA . 27659 1 101 . 1 . 1 28 28 SER CB C 13 62.8384 0.0207 . 1 . . . . . 28 SER CB . 27659 1 102 . 1 . 1 28 28 SER N N 15 116.0759 0.0201 . 6 . 0.7646 . . . 28 SER N . 27659 1 103 . 1 . 1 29 29 GLY H H 1 7.5418 0.0011 . 6 . 0.7713 . . . 29 GLY H . 27659 1 104 . 1 . 1 29 29 GLY CA C 13 46.7274 0.0075 . 1 . . . . . 29 GLY CA . 27659 1 105 . 1 . 1 29 29 GLY N N 15 106.5172 0.0213 . 6 . 0.7713 . . . 29 GLY N . 27659 1 106 . 1 . 1 30 30 ILE H H 1 6.9605 0.0011 . 1 . . . . . 30 ILE H . 27659 1 107 . 1 . 1 30 30 ILE CA C 13 64.5916 0.0314 . 1 . . . . . 30 ILE CA . 27659 1 108 . 1 . 1 30 30 ILE CB C 13 40.2238 0.0559 . 1 . . . . . 30 ILE CB . 27659 1 109 . 1 . 1 30 30 ILE N N 15 119.0823 0.0054 . 1 . . . . . 30 ILE N . 27659 1 110 . 1 . 1 31 31 ASN H H 1 8.9506 0.0010 . 6 . 0.7957 . . . 31 ASN H . 27659 1 111 . 1 . 1 31 31 ASN CA C 13 54.5948 0.0229 . 1 . . . . . 31 ASN CA . 27659 1 112 . 1 . 1 31 31 ASN CB C 13 37.8817 0.0169 . 1 . . . . . 31 ASN CB . 27659 1 113 . 1 . 1 31 31 ASN N N 15 118.1702 0.0148 . 1 . . . . . 31 ASN N . 27659 1 114 . 1 . 1 32 32 ASN H H 1 8.3015 0.0007 . 6 . 0.7441 . . . 32 ASN H . 27659 1 115 . 1 . 1 32 32 ASN CA C 13 55.6612 0.0200 . 1 . . . . . 32 ASN CA . 27659 1 116 . 1 . 1 32 32 ASN CB C 13 38.2447 0.0147 . 1 . . . . . 32 ASN CB . 27659 1 117 . 1 . 1 32 32 ASN N N 15 118.0120 0.0256 . 1 . . . . . 32 ASN N . 27659 1 118 . 1 . 1 33 33 TYR H H 1 7.8789 0.0012 . 1 . . . . . 33 TYR H . 27659 1 119 . 1 . 1 33 33 TYR CA C 13 61.9477 0.0294 . 1 . . . . . 33 TYR CA . 27659 1 120 . 1 . 1 33 33 TYR CB C 13 38.9737 0.0464 . 1 . . . . . 33 TYR CB . 27659 1 121 . 1 . 1 33 33 TYR N N 15 114.9349 0.0193 . 1 . . . . . 33 TYR N . 27659 1 122 . 1 . 1 34 34 THR H H 1 7.3406 0.0011 . 1 . . . . . 34 THR H . 27659 1 123 . 1 . 1 34 34 THR CA C 13 61.7486 0.0870 . 1 . . . . . 34 THR CA . 27659 1 124 . 1 . 1 34 34 THR CB C 13 70.0655 0.0431 . 1 . . . . . 34 THR CB . 27659 1 125 . 1 . 1 34 34 THR N N 15 106.4608 0.0458 . 1 . . . . . 34 THR N . 27659 1 126 . 1 . 1 35 35 GLN H H 1 8.3641 0.0018 . 1 . . . . . 35 GLN H . 27659 1 127 . 1 . 1 35 35 GLN CA C 13 56.3126 0.0379 . 1 . . . . . 35 GLN CA . 27659 1 128 . 1 . 1 35 35 GLN CB C 13 25.3735 0.0198 . 1 . . . . . 35 GLN CB . 27659 1 129 . 1 . 1 35 35 GLN N N 15 115.9962 0.0340 . 1 . . . . . 35 GLN N . 27659 1 130 . 1 . 1 36 36 HIS H H 1 7.6372 0.0009 . 1 . . . . . 36 HIS H . 27659 1 131 . 1 . 1 36 36 HIS CA C 13 54.7291 0.0013 . 1 . . . . . 36 HIS CA . 27659 1 132 . 1 . 1 36 36 HIS CB C 13 32.1546 0.0119 . 1 . . . . . 36 HIS CB . 27659 1 133 . 1 . 1 36 36 HIS N N 15 114.7723 0.0208 . 1 . . . . . 36 HIS N . 27659 1 134 . 1 . 1 37 37 CYS H H 1 8.4691 0.0043 . 1 . . . . . 37 CYS H . 27659 1 135 . 1 . 1 37 37 CYS CB C 13 38.5563 . . 1 . . . . . 37 CYS CB . 27659 1 136 . 1 . 1 37 37 CYS N N 15 117.6606 0.0765 . 1 . . . . . 37 CYS N . 27659 1 137 . 1 . 1 39 39 HIS CA C 13 59.8242 0.0472 . 1 . . . . . 39 HIS CA . 27659 1 138 . 1 . 1 39 39 HIS CB C 13 29.5166 . . 1 . . . . . 39 HIS CB . 27659 1 139 . 1 . 1 40 40 GLN H H 1 7.7940 0.0009 . 1 . . . . . 40 GLN H . 27659 1 140 . 1 . 1 40 40 GLN CA C 13 55.0341 0.0705 . 1 . . . . . 40 GLN CA . 27659 1 141 . 1 . 1 40 40 GLN CB C 13 30.2013 0.0256 . 1 . . . . . 40 GLN CB . 27659 1 142 . 1 . 1 40 40 GLN N N 15 118.7160 0.0265 . 1 . . . . . 40 GLN N . 27659 1 143 . 1 . 1 41 41 ASN H H 1 8.8465 0.0012 . 1 . . . . . 41 ASN H . 27659 1 144 . 1 . 1 41 41 ASN CA C 13 54.7877 0.0372 . 1 . . . . . 41 ASN CA . 27659 1 145 . 1 . 1 41 41 ASN CB C 13 44.5236 0.0350 . 1 . . . . . 41 ASN CB . 27659 1 146 . 1 . 1 41 41 ASN N N 15 120.7909 0.0062 . 1 . . . . . 41 ASN N . 27659 1 147 . 1 . 1 42 42 THR H H 1 8.0579 0.0016 . 6 . 0.7715 . . . 42 THR H . 27659 1 148 . 1 . 1 42 42 THR CA C 13 62.2234 0.0643 . 1 . . . . . 42 THR CA . 27659 1 149 . 1 . 1 42 42 THR CB C 13 70.0915 0.0827 . 1 . . . . . 42 THR CB . 27659 1 150 . 1 . 1 42 42 THR N N 15 123.7266 0.0717 . 6 . 0.7715 . . . 42 THR N . 27659 1 151 . 1 . 1 43 43 PHE H H 1 9.3181 0.0013 . 6 . 0.8016 . . . 43 PHE H . 27659 1 152 . 1 . 1 43 43 PHE CA C 13 57.3957 0.1489 . 1 . . . . . 43 PHE CA . 27659 1 153 . 1 . 1 43 43 PHE CB C 13 41.5496 0.0475 . 1 . . . . . 43 PHE CB . 27659 1 154 . 1 . 1 43 43 PHE N N 15 125.5688 0.0899 . 1 . . . . . 43 PHE N . 27659 1 155 . 1 . 1 44 44 LEU H H 1 9.3369 0.0009 . 1 . . . . . 44 LEU H . 27659 1 156 . 1 . 1 44 44 LEU CA C 13 53.8286 0.0663 . 1 . . . . . 44 LEU CA . 27659 1 157 . 1 . 1 44 44 LEU CB C 13 42.0369 0.0741 . 1 . . . . . 44 LEU CB . 27659 1 158 . 1 . 1 44 44 LEU N N 15 121.3597 0.0213 . 1 . . . . . 44 LEU N . 27659 1 159 . 1 . 1 45 45 HIS H H 1 8.6228 0.0013 . 6 . 0.7930 . . . 45 HIS H . 27659 1 160 . 1 . 1 45 45 HIS CA C 13 52.7996 0.0554 . 1 . . . . . 45 HIS CA . 27659 1 161 . 1 . 1 45 45 HIS CB C 13 25.6765 0.1489 . 1 . . . . . 45 HIS CB . 27659 1 162 . 1 . 1 45 45 HIS N N 15 124.6308 0.0224 . 6 . 0.7930 . . . 45 HIS N . 27659 1 163 . 1 . 1 46 46 ASP H H 1 7.8356 0.0012 . 1 . . . . . 46 ASP H . 27659 1 164 . 1 . 1 46 46 ASP CA C 13 51.6298 0.1165 . 1 . . . . . 46 ASP CA . 27659 1 165 . 1 . 1 46 46 ASP CB C 13 43.5944 0.1338 . 1 . . . . . 46 ASP CB . 27659 1 166 . 1 . 1 46 46 ASP N N 15 120.5164 0.0301 . 1 . . . . . 46 ASP N . 27659 1 167 . 1 . 1 47 47 SER H H 1 9.0185 0.0007 . 6 . 0.7749 . . . 47 SER H . 27659 1 168 . 1 . 1 47 47 SER CA C 13 56.3800 0.0793 . 6 . 0.8138 . . . 47 SER CA . 27659 1 169 . 1 . 1 47 47 SER CB C 13 65.7894 0.0074 . 6 . 0.7709 . . . 47 SER CB . 27659 1 170 . 1 . 1 47 47 SER N N 15 112.3428 0.0326 . 6 . 0.7749 . . . 47 SER N . 27659 1 171 . 1 . 1 48 48 PHE H H 1 9.6260 0.0012 . 6 . 0.7391 . . . 48 PHE H . 27659 1 172 . 1 . 1 48 48 PHE CA C 13 62.6461 0.0759 . 1 . . . . . 48 PHE CA . 27659 1 173 . 1 . 1 48 48 PHE CB C 13 39.2364 0.0471 . 1 . . . . . 48 PHE CB . 27659 1 174 . 1 . 1 48 48 PHE N N 15 121.8875 0.0132 . 6 . 0.7391 . . . 48 PHE N . 27659 1 175 . 1 . 1 49 49 GLN H H 1 9.0144 0.0009 . 6 . 0.7240 . . . 49 GLN H . 27659 1 176 . 1 . 1 49 49 GLN CA C 13 59.8780 0.0375 . 1 . . . . . 49 GLN CA . 27659 1 177 . 1 . 1 49 49 GLN CB C 13 28.4818 0.0332 . 1 . . . . . 49 GLN CB . 27659 1 178 . 1 . 1 49 49 GLN N N 15 116.8904 0.0102 . 6 . 0.7240 . . . 49 GLN N . 27659 1 179 . 1 . 1 50 50 ASN H H 1 7.7337 0.0016 . 1 . . . . . 50 ASN H . 27659 1 180 . 1 . 1 50 50 ASN CA C 13 54.8547 0.0590 . 1 . . . . . 50 ASN CA . 27659 1 181 . 1 . 1 50 50 ASN CB C 13 37.2432 0.0251 . 1 . . . . . 50 ASN CB . 27659 1 182 . 1 . 1 50 50 ASN N N 15 118.7326 0.0092 . 1 . . . . . 50 ASN N . 27659 1 183 . 1 . 1 51 51 VAL H H 1 8.1083 0.0008 . 6 . 0.7273 . . . 51 VAL H . 27659 1 184 . 1 . 1 51 51 VAL CA C 13 66.7833 0.0410 . 1 . . . . . 51 VAL CA . 27659 1 185 . 1 . 1 51 51 VAL CB C 13 31.3684 0.0309 . 1 . . . . . 51 VAL CB . 27659 1 186 . 1 . 1 51 51 VAL N N 15 123.5828 0.0185 . 6 . 0.7273 . . . 51 VAL N . 27659 1 187 . 1 . 1 52 52 ALA H H 1 8.8707 0.0028 . 6 . 0.6710 . . . 52 ALA H . 27659 1 188 . 1 . 1 52 52 ALA CA C 13 54.5985 0.0619 . 1 . . . . . 52 ALA CA . 27659 1 189 . 1 . 1 52 52 ALA CB C 13 16.7697 0.0724 . 1 . . . . . 52 ALA CB . 27659 1 190 . 1 . 1 52 52 ALA N N 15 120.8802 0.0255 . 6 . 0.6710 . . . 52 ALA N . 27659 1 191 . 1 . 1 53 53 ALA H H 1 7.3691 0.0001 . 6 . 0.7603 . . . 53 ALA H . 27659 1 192 . 1 . 1 53 53 ALA CA C 13 54.3606 0.0388 . 1 . . . . . 53 ALA CA . 27659 1 193 . 1 . 1 53 53 ALA CB C 13 17.7140 0.0508 . 1 . . . . . 53 ALA CB . 27659 1 194 . 1 . 1 53 53 ALA N N 15 119.9552 0.0072 . 1 . . . . . 53 ALA N . 27659 1 195 . 1 . 1 54 54 VAL H H 1 7.5530 0.0007 . 1 . . . . . 54 VAL H . 27659 1 196 . 1 . 1 54 54 VAL CA C 13 65.2666 0.0054 . 1 . . . . . 54 VAL CA . 27659 1 197 . 1 . 1 54 54 VAL CB C 13 30.7221 0.0237 . 1 . . . . . 54 VAL CB . 27659 1 198 . 1 . 1 54 54 VAL N N 15 120.8067 0.0084 . 1 . . . . . 54 VAL N . 27659 1 199 . 1 . 1 55 55 CYS H H 1 7.2461 0.0006 . 1 . . . . . 55 CYS H . 27659 1 200 . 1 . 1 55 55 CYS CA C 13 54.7211 0.0102 . 1 . . . . . 55 CYS CA . 27659 1 201 . 1 . 1 55 55 CYS CB C 13 39.6707 0.0455 . 1 . . . . . 55 CYS CB . 27659 1 202 . 1 . 1 55 55 CYS N N 15 113.9755 0.0180 . 1 . . . . . 55 CYS N . 27659 1 203 . 1 . 1 56 56 ASP H H 1 7.0012 0.0005 . 1 . . . . . 56 ASP H . 27659 1 204 . 1 . 1 56 56 ASP CA C 13 54.8534 0.0082 . 1 . . . . . 56 ASP CA . 27659 1 205 . 1 . 1 56 56 ASP CB C 13 41.2150 0.0297 . 1 . . . . . 56 ASP CB . 27659 1 206 . 1 . 1 56 56 ASP N N 15 114.6246 0.0135 . 1 . . . . . 56 ASP N . 27659 1 207 . 1 . 1 57 57 LEU H H 1 7.4762 0.0004 . 1 . . . . . 57 LEU H . 27659 1 208 . 1 . 1 57 57 LEU CA C 13 54.3132 0.0514 . 1 . . . . . 57 LEU CA . 27659 1 209 . 1 . 1 57 57 LEU CB C 13 40.9558 0.0238 . 1 . . . . . 57 LEU CB . 27659 1 210 . 1 . 1 57 57 LEU N N 15 119.8314 0.0125 . 1 . . . . . 57 LEU N . 27659 1 211 . 1 . 1 58 58 LEU H H 1 8.1854 0.0009 . 1 . . . . . 58 LEU H . 27659 1 212 . 1 . 1 58 58 LEU CA C 13 56.9839 0.0304 . 1 . . . . . 58 LEU CA . 27659 1 213 . 1 . 1 58 58 LEU CB C 13 42.7791 0.0361 . 1 . . . . . 58 LEU CB . 27659 1 214 . 1 . 1 58 58 LEU N N 15 123.0780 0.0257 . 1 . . . . . 58 LEU N . 27659 1 215 . 1 . 1 59 59 SER H H 1 8.4085 0.0003 . 1 . . . . . 59 SER H . 27659 1 216 . 1 . 1 59 59 SER CA C 13 58.2781 0.0287 . 1 . . . . . 59 SER CA . 27659 1 217 . 1 . 1 59 59 SER CB C 13 63.9593 0.0129 . 1 . . . . . 59 SER CB . 27659 1 218 . 1 . 1 59 59 SER N N 15 120.5979 0.0215 . 1 . . . . . 59 SER N . 27659 1 219 . 1 . 1 60 60 ILE H H 1 8.5827 0.0013 . 1 . . . . . 60 ILE H . 27659 1 220 . 1 . 1 60 60 ILE CA C 13 59.1110 0.0505 . 1 . . . . . 60 ILE CA . 27659 1 221 . 1 . 1 60 60 ILE CB C 13 42.7674 0.0400 . 1 . . . . . 60 ILE CB . 27659 1 222 . 1 . 1 60 60 ILE N N 15 120.0064 0.0148 . 1 . . . . . 60 ILE N . 27659 1 223 . 1 . 1 61 61 VAL H H 1 7.6440 0.0005 . 1 . . . . . 61 VAL H . 27659 1 224 . 1 . 1 61 61 VAL CA C 13 62.4933 0.0234 . 1 . . . . . 61 VAL CA . 27659 1 225 . 1 . 1 61 61 VAL CB C 13 32.2450 0.0278 . 1 . . . . . 61 VAL CB . 27659 1 226 . 1 . 1 61 61 VAL N N 15 118.7111 0.0149 . 1 . . . . . 61 VAL N . 27659 1 227 . 1 . 1 62 62 CYS H H 1 8.5536 0.0007 . 1 . . . . . 62 CYS H . 27659 1 228 . 1 . 1 62 62 CYS CA C 13 52.1220 0.0078 . 1 . . . . . 62 CYS CA . 27659 1 229 . 1 . 1 62 62 CYS CB C 13 41.6989 0.0154 . 1 . . . . . 62 CYS CB . 27659 1 230 . 1 . 1 62 62 CYS N N 15 123.5433 0.0217 . 1 . . . . . 62 CYS N . 27659 1 231 . 1 . 1 63 63 LYS H H 1 10.9262 0.0008 . 1 . . . . . 63 LYS H . 27659 1 232 . 1 . 1 63 63 LYS CA C 13 60.0931 0.0290 . 1 . . . . . 63 LYS CA . 27659 1 233 . 1 . 1 63 63 LYS CB C 13 31.6654 0.0215 . 1 . . . . . 63 LYS CB . 27659 1 234 . 1 . 1 63 63 LYS N N 15 127.0473 0.0215 . 1 . . . . . 63 LYS N . 27659 1 235 . 1 . 1 64 64 ASN H H 1 7.7543 0.0011 . 1 . . . . . 64 ASN H . 27659 1 236 . 1 . 1 64 64 ASN CA C 13 52.5642 0.0358 . 1 . . . . . 64 ASN CA . 27659 1 237 . 1 . 1 64 64 ASN CB C 13 37.0426 0.0127 . 1 . . . . . 64 ASN CB . 27659 1 238 . 1 . 1 64 64 ASN N N 15 114.3580 0.0124 . 1 . . . . . 64 ASN N . 27659 1 239 . 1 . 1 65 65 ARG H H 1 7.8881 0.0013 . 1 . . . . . 65 ARG H . 27659 1 240 . 1 . 1 65 65 ARG CA C 13 58.7031 0.0434 . 1 . . . . . 65 ARG CA . 27659 1 241 . 1 . 1 65 65 ARG CB C 13 26.8262 0.0340 . 1 . . . . . 65 ARG CB . 27659 1 242 . 1 . 1 65 65 ARG N N 15 109.8064 0.0174 . 1 . . . . . 65 ARG N . 27659 1 243 . 1 . 1 66 66 ARG H H 1 7.8234 0.0007 . 1 . . . . . 66 ARG H . 27659 1 244 . 1 . 1 66 66 ARG CA C 13 56.7161 0.0182 . 1 . . . . . 66 ARG CA . 27659 1 245 . 1 . 1 66 66 ARG CB C 13 30.1497 0.0283 . 1 . . . . . 66 ARG CB . 27659 1 246 . 1 . 1 66 66 ARG N N 15 119.2551 0.0134 . 1 . . . . . 66 ARG N . 27659 1 247 . 1 . 1 67 67 HIS H H 1 8.9350 0.0009 . 1 . . . . . 67 HIS H . 27659 1 248 . 1 . 1 67 67 HIS CA C 13 55.0226 0.0360 . 1 . . . . . 67 HIS CA . 27659 1 249 . 1 . 1 67 67 HIS CB C 13 28.5890 0.0015 . 1 . . . . . 67 HIS CB . 27659 1 250 . 1 . 1 67 67 HIS N N 15 119.9369 0.0194 . 1 . . . . . 67 HIS N . 27659 1 251 . 1 . 1 68 68 ASN H H 1 8.2315 0.0013 . 1 . . . . . 68 ASN H . 27659 1 252 . 1 . 1 68 68 ASN CA C 13 52.2592 0.0335 . 1 . . . . . 68 ASN CA . 27659 1 253 . 1 . 1 68 68 ASN CB C 13 37.0836 0.0184 . 1 . . . . . 68 ASN CB . 27659 1 254 . 1 . 1 68 68 ASN N N 15 116.6955 0.0135 . 1 . . . . . 68 ASN N . 27659 1 255 . 1 . 1 69 69 CYS H H 1 7.4047 0.0014 . 1 . . . . . 69 CYS H . 27659 1 256 . 1 . 1 69 69 CYS CA C 13 60.8978 0.0096 . 1 . . . . . 69 CYS CA . 27659 1 257 . 1 . 1 69 69 CYS CB C 13 44.4034 0.0338 . 1 . . . . . 69 CYS CB . 27659 1 258 . 1 . 1 69 69 CYS N N 15 116.9291 0.0248 . 1 . . . . . 69 CYS N . 27659 1 259 . 1 . 1 70 70 HIS H H 1 8.3520 0.0024 . 1 . . . . . 70 HIS H . 27659 1 260 . 1 . 1 70 70 HIS CA C 13 55.3427 0.0517 . 1 . . . . . 70 HIS CA . 27659 1 261 . 1 . 1 70 70 HIS CB C 13 33.6414 0.0165 . 1 . . . . . 70 HIS CB . 27659 1 262 . 1 . 1 70 70 HIS N N 15 116.7040 0.0090 . 1 . . . . . 70 HIS N . 27659 1 263 . 1 . 1 71 71 GLN H H 1 9.5632 0.0005 . 1 . . . . . 71 GLN H . 27659 1 264 . 1 . 1 71 71 GLN CA C 13 54.2444 0.0408 . 1 . . . . . 71 GLN CA . 27659 1 265 . 1 . 1 71 71 GLN CB C 13 30.6334 0.0151 . 1 . . . . . 71 GLN CB . 27659 1 266 . 1 . 1 71 71 GLN N N 15 127.1942 0.0137 . 1 . . . . . 71 GLN N . 27659 1 267 . 1 . 1 72 72 SER H H 1 8.7622 0.0008 . 1 . . . . . 72 SER H . 27659 1 268 . 1 . 1 72 72 SER CA C 13 59.6535 0.0189 . 1 . . . . . 72 SER CA . 27659 1 269 . 1 . 1 72 72 SER CB C 13 63.8202 0.0230 . 1 . . . . . 72 SER CB . 27659 1 270 . 1 . 1 72 72 SER N N 15 121.5467 0.0257 . 1 . . . . . 72 SER N . 27659 1 271 . 1 . 1 73 73 SER H H 1 8.5049 0.0005 . 1 . . . . . 73 SER H . 27659 1 272 . 1 . 1 73 73 SER CA C 13 59.5567 0.0435 . 1 . . . . . 73 SER CA . 27659 1 273 . 1 . 1 73 73 SER CB C 13 63.8605 0.0131 . 1 . . . . . 73 SER CB . 27659 1 274 . 1 . 1 73 73 SER N N 15 115.5918 0.0123 . 1 . . . . . 73 SER N . 27659 1 275 . 1 . 1 74 74 LYS H H 1 7.4512 0.0018 . 1 . . . . . 74 LYS H . 27659 1 276 . 1 . 1 74 74 LYS CA C 13 53.3908 . . 1 . . . . . 74 LYS CA . 27659 1 277 . 1 . 1 74 74 LYS CB C 13 33.7670 . . 1 . . . . . 74 LYS CB . 27659 1 278 . 1 . 1 74 74 LYS N N 15 118.8705 0.0190 . 1 . . . . . 74 LYS N . 27659 1 279 . 1 . 1 75 75 PRO CA C 13 60.7669 0.0316 . 1 . . . . . 75 PRO CA . 27659 1 280 . 1 . 1 75 75 PRO CB C 13 29.8892 0.0208 . 1 . . . . . 75 PRO CB . 27659 1 281 . 1 . 1 76 76 VAL H H 1 8.1422 0.0012 . 1 . . . . . 76 VAL H . 27659 1 282 . 1 . 1 76 76 VAL CA C 13 58.8976 0.0066 . 1 . . . . . 76 VAL CA . 27659 1 283 . 1 . 1 76 76 VAL CB C 13 36.4480 0.0296 . 1 . . . . . 76 VAL CB . 27659 1 284 . 1 . 1 76 76 VAL N N 15 112.0053 0.0277 . 1 . . . . . 76 VAL N . 27659 1 285 . 1 . 1 77 77 ASN H H 1 8.7099 0.0008 . 1 . . . . . 77 ASN H . 27659 1 286 . 1 . 1 77 77 ASN CA C 13 54.9686 0.0687 . 1 . . . . . 77 ASN CA . 27659 1 287 . 1 . 1 77 77 ASN CB C 13 39.5026 0.1140 . 1 . . . . . 77 ASN CB . 27659 1 288 . 1 . 1 77 77 ASN N N 15 120.4137 0.0235 . 1 . . . . . 77 ASN N . 27659 1 289 . 1 . 1 78 78 MET H H 1 9.1865 0.0011 . 6 . 0.7970 . . . 78 MET H . 27659 1 290 . 1 . 1 78 78 MET CA C 13 54.8550 0.0743 . 1 . . . . . 78 MET CA . 27659 1 291 . 1 . 1 78 78 MET CB C 13 37.4760 0.0489 . 1 . . . . . 78 MET CB . 27659 1 292 . 1 . 1 78 78 MET N N 15 119.2534 0.0096 . 6 . 0.7970 . . . 78 MET N . 27659 1 293 . 1 . 1 79 79 THR H H 1 8.6561 0.0012 . 6 . 0.7760 . . . 79 THR H . 27659 1 294 . 1 . 1 79 79 THR CA C 13 63.5944 0.1867 . 1 . . . . . 79 THR CA . 27659 1 295 . 1 . 1 79 79 THR CB C 13 71.8242 0.2270 . 1 . . . . . 79 THR CB . 27659 1 296 . 1 . 1 79 79 THR N N 15 119.2111 0.0250 . 6 . 0.7760 . . . 79 THR N . 27659 1 297 . 1 . 1 80 80 ASP H H 1 9.2543 0.0026 . 1 . . . . . 80 ASP H . 27659 1 298 . 1 . 1 80 80 ASP CA C 13 53.1819 0.0248 . 1 . . . . . 80 ASP CA . 27659 1 299 . 1 . 1 80 80 ASP CB C 13 43.2192 0.0158 . 1 . . . . . 80 ASP CB . 27659 1 300 . 1 . 1 80 80 ASP N N 15 127.9925 0.0155 . 1 . . . . . 80 ASP N . 27659 1 301 . 1 . 1 81 81 CYS H H 1 8.9116 0.0008 . 1 . . . . . 81 CYS H . 27659 1 302 . 1 . 1 81 81 CYS CA C 13 53.1033 0.0126 . 1 . . . . . 81 CYS CA . 27659 1 303 . 1 . 1 81 81 CYS CB C 13 39.4464 0.0138 . 1 . . . . . 81 CYS CB . 27659 1 304 . 1 . 1 81 81 CYS N N 15 123.9903 0.0546 . 1 . . . . . 81 CYS N . 27659 1 305 . 1 . 1 82 82 ARG H H 1 9.0300 0.0013 . 1 . . . . . 82 ARG H . 27659 1 306 . 1 . 1 82 82 ARG CA C 13 54.8737 0.0292 . 1 . . . . . 82 ARG CA . 27659 1 307 . 1 . 1 82 82 ARG CB C 13 32.9268 0.0258 . 1 . . . . . 82 ARG CB . 27659 1 308 . 1 . 1 82 82 ARG N N 15 123.4577 0.0168 . 1 . . . . . 82 ARG N . 27659 1 309 . 1 . 1 83 83 LEU H H 1 8.7060 0.0014 . 6 . 0.7690 . . . 83 LEU H . 27659 1 310 . 1 . 1 83 83 LEU CA C 13 56.0217 0.0398 . 1 . . . . . 83 LEU CA . 27659 1 311 . 1 . 1 83 83 LEU CB C 13 43.5421 0.0246 . 1 . . . . . 83 LEU CB . 27659 1 312 . 1 . 1 83 83 LEU N N 15 128.0449 0.0249 . 6 . 0.7690 . . . 83 LEU N . 27659 1 313 . 1 . 1 84 84 THR H H 1 9.5902 0.0018 . 1 . . . . . 84 THR H . 27659 1 314 . 1 . 1 84 84 THR CA C 13 62.3862 0.0472 . 1 . . . . . 84 THR CA . 27659 1 315 . 1 . 1 84 84 THR CB C 13 69.6262 0.0196 . 1 . . . . . 84 THR CB . 27659 1 316 . 1 . 1 84 84 THR N N 15 121.7259 0.0346 . 1 . . . . . 84 THR N . 27659 1 317 . 1 . 1 85 85 SER H H 1 7.6009 0.0007 . 1 . . . . . 85 SER H . 27659 1 318 . 1 . 1 85 85 SER CA C 13 58.6924 0.0096 . 1 . . . . . 85 SER CA . 27659 1 319 . 1 . 1 85 85 SER CB C 13 64.2254 0.0132 . 1 . . . . . 85 SER CB . 27659 1 320 . 1 . 1 85 85 SER N N 15 113.9044 0.0260 . 1 . . . . . 85 SER N . 27659 1 321 . 1 . 1 86 86 GLY H H 1 8.2285 0.0012 . 1 . . . . . 86 GLY H . 27659 1 322 . 1 . 1 86 86 GLY CA C 13 44.7828 0.0192 . 1 . . . . . 86 GLY CA . 27659 1 323 . 1 . 1 86 86 GLY N N 15 106.0615 0.0125 . 1 . . . . . 86 GLY N . 27659 1 324 . 1 . 1 87 87 LYS H H 1 7.4951 0.0011 . 1 . . . . . 87 LYS H . 27659 1 325 . 1 . 1 87 87 LYS CA C 13 54.6850 0.0025 . 1 . . . . . 87 LYS CA . 27659 1 326 . 1 . 1 87 87 LYS CB C 13 34.8753 0.0168 . 1 . . . . . 87 LYS CB . 27659 1 327 . 1 . 1 87 87 LYS N N 15 118.3928 0.0094 . 1 . . . . . 87 LYS N . 27659 1 328 . 1 . 1 88 88 TYR H H 1 8.7940 0.0011 . 1 . . . . . 88 TYR H . 27659 1 329 . 1 . 1 88 88 TYR CA C 13 58.2953 . . 1 . . . . . 88 TYR CA . 27659 1 330 . 1 . 1 88 88 TYR CB C 13 39.0680 . . 1 . . . . . 88 TYR CB . 27659 1 331 . 1 . 1 88 88 TYR N N 15 127.7734 0.0130 . 1 . . . . . 88 TYR N . 27659 1 332 . 1 . 1 89 89 PRO CA C 13 63.7771 0.0213 . 1 . . . . . 89 PRO CA . 27659 1 333 . 1 . 1 89 89 PRO CB C 13 33.6752 0.0184 . 1 . . . . . 89 PRO CB . 27659 1 334 . 1 . 1 90 90 GLN H H 1 8.6260 0.0016 . 1 . . . . . 90 GLN H . 27659 1 335 . 1 . 1 90 90 GLN CA C 13 54.8256 0.0175 . 1 . . . . . 90 GLN CA . 27659 1 336 . 1 . 1 90 90 GLN CB C 13 26.9762 0.0151 . 1 . . . . . 90 GLN CB . 27659 1 337 . 1 . 1 90 90 GLN N N 15 130.2540 0.0148 . 1 . . . . . 90 GLN N . 27659 1 338 . 1 . 1 91 91 CYS H H 1 7.2352 0.0004 . 1 . . . . . 91 CYS H . 27659 1 339 . 1 . 1 91 91 CYS CA C 13 53.7710 0.0023 . 1 . . . . . 91 CYS CA . 27659 1 340 . 1 . 1 91 91 CYS N N 15 119.6726 0.0196 . 1 . . . . . 91 CYS N . 27659 1 341 . 1 . 1 92 92 ARG H H 1 8.4258 0.0007 . 1 . . . . . 92 ARG H . 27659 1 342 . 1 . 1 92 92 ARG CA C 13 55.2263 0.0415 . 1 . . . . . 92 ARG CA . 27659 1 343 . 1 . 1 92 92 ARG CB C 13 31.4713 0.0176 . 1 . . . . . 92 ARG CB . 27659 1 344 . 1 . 1 92 92 ARG N N 15 125.4596 0.0625 . 1 . . . . . 92 ARG N . 27659 1 345 . 1 . 1 93 93 TYR H H 1 9.5014 0.0016 . 6 . 0.8097 . . . 93 TYR H . 27659 1 346 . 1 . 1 93 93 TYR CA C 13 58.1214 0.0639 . 1 . . . . . 93 TYR CA . 27659 1 347 . 1 . 1 93 93 TYR CB C 13 42.8021 0.1915 . 1 . . . . . 93 TYR CB . 27659 1 348 . 1 . 1 93 93 TYR N N 15 120.7867 0.0121 . 6 . 0.8097 . . . 93 TYR N . 27659 1 349 . 1 . 1 94 94 SER H H 1 9.5870 0.0013 . 1 . . . . . 94 SER H . 27659 1 350 . 1 . 1 94 94 SER CA C 13 56.9482 0.0072 . 1 . . . . . 94 SER CA . 27659 1 351 . 1 . 1 94 94 SER CB C 13 65.4591 0.0173 . 1 . . . . . 94 SER CB . 27659 1 352 . 1 . 1 94 94 SER N N 15 118.1264 0.0123 . 1 . . . . . 94 SER N . 27659 1 353 . 1 . 1 95 95 ALA H H 1 8.5408 0.0005 . 1 . . . . . 95 ALA H . 27659 1 354 . 1 . 1 95 95 ALA CA C 13 51.3557 0.0150 . 1 . . . . . 95 ALA CA . 27659 1 355 . 1 . 1 95 95 ALA CB C 13 24.8962 0.1170 . 1 . . . . . 95 ALA CB . 27659 1 356 . 1 . 1 95 95 ALA N N 15 125.9747 0.0083 . 1 . . . . . 95 ALA N . 27659 1 357 . 1 . 1 96 96 ALA H H 1 8.6760 0.0008 . 6 . 0.7430 . . . 96 ALA H . 27659 1 358 . 1 . 1 96 96 ALA CA C 13 51.6091 0.1123 . 1 . . . . . 96 ALA CA . 27659 1 359 . 1 . 1 96 96 ALA CB C 13 21.7135 0.0468 . 1 . . . . . 96 ALA CB . 27659 1 360 . 1 . 1 96 96 ALA N N 15 123.7909 0.0395 . 1 . . . . . 96 ALA N . 27659 1 361 . 1 . 1 97 97 ALA H H 1 8.7044 0.0003 . 6 . 0.7927 . . . 97 ALA H . 27659 1 362 . 1 . 1 97 97 ALA CA C 13 51.9057 0.0688 . 1 . . . . . 97 ALA CA . 27659 1 363 . 1 . 1 97 97 ALA CB C 13 20.0465 0.0313 . 1 . . . . . 97 ALA CB . 27659 1 364 . 1 . 1 97 97 ALA N N 15 127.4380 0.0047 . 6 . 0.7927 . . . 97 ALA N . 27659 1 365 . 1 . 1 98 98 GLN H H 1 8.6687 0.0018 . 1 . . . . . 98 GLN H . 27659 1 366 . 1 . 1 98 98 GLN CA C 13 54.3254 0.0383 . 1 . . . . . 98 GLN CA . 27659 1 367 . 1 . 1 98 98 GLN CB C 13 33.4623 0.0503 . 1 . . . . . 98 GLN CB . 27659 1 368 . 1 . 1 98 98 GLN N N 15 118.6642 0.0055 . 1 . . . . . 98 GLN N . 27659 1 369 . 1 . 1 99 99 TYR H H 1 8.7891 0.0008 . 1 . . . . . 99 TYR H . 27659 1 370 . 1 . 1 99 99 TYR CA C 13 57.0650 0.0265 . 1 . . . . . 99 TYR CA . 27659 1 371 . 1 . 1 99 99 TYR CB C 13 39.1085 0.0211 . 1 . . . . . 99 TYR CB . 27659 1 372 . 1 . 1 99 99 TYR N N 15 126.1794 0.0156 . 1 . . . . . 99 TYR N . 27659 1 373 . 1 . 1 100 100 LYS H H 1 7.7792 0.0004 . 1 . . . . . 100 LYS H . 27659 1 374 . 1 . 1 100 100 LYS CA C 13 54.9878 0.0346 . 1 . . . . . 100 LYS CA . 27659 1 375 . 1 . 1 100 100 LYS CB C 13 39.2950 0.0322 . 1 . . . . . 100 LYS CB . 27659 1 376 . 1 . 1 100 100 LYS N N 15 123.4341 0.0201 . 1 . . . . . 100 LYS N . 27659 1 377 . 1 . 1 101 101 PHE H H 1 8.9539 0.0010 . 1 . . . . . 101 PHE H . 27659 1 378 . 1 . 1 101 101 PHE CA C 13 58.8358 0.0321 . 1 . . . . . 101 PHE CA . 27659 1 379 . 1 . 1 101 101 PHE CB C 13 40.5209 0.0155 . 1 . . . . . 101 PHE CB . 27659 1 380 . 1 . 1 101 101 PHE N N 15 118.3177 0.0271 . 1 . . . . . 101 PHE N . 27659 1 381 . 1 . 1 102 102 PHE H H 1 7.7030 0.0009 . 1 . . . . . 102 PHE H . 27659 1 382 . 1 . 1 102 102 PHE CA C 13 55.0196 0.0279 . 1 . . . . . 102 PHE CA . 27659 1 383 . 1 . 1 102 102 PHE CB C 13 42.7478 0.0441 . 1 . . . . . 102 PHE CB . 27659 1 384 . 1 . 1 102 102 PHE N N 15 112.1021 0.0249 . 1 . . . . . 102 PHE N . 27659 1 385 . 1 . 1 103 103 ILE H H 1 8.7062 0.0008 . 1 . . . . . 103 ILE H . 27659 1 386 . 1 . 1 103 103 ILE CA C 13 60.4097 0.0163 . 1 . . . . . 103 ILE CA . 27659 1 387 . 1 . 1 103 103 ILE CB C 13 39.9236 0.0212 . 1 . . . . . 103 ILE CB . 27659 1 388 . 1 . 1 103 103 ILE N N 15 119.4662 0.0291 . 1 . . . . . 103 ILE N . 27659 1 389 . 1 . 1 104 104 VAL H H 1 8.7549 0.0018 . 1 . . . . . 104 VAL H . 27659 1 390 . 1 . 1 104 104 VAL CA C 13 57.6875 0.0395 . 1 . . . . . 104 VAL CA . 27659 1 391 . 1 . 1 104 104 VAL CB C 13 34.9654 0.0433 . 1 . . . . . 104 VAL CB . 27659 1 392 . 1 . 1 104 104 VAL N N 15 118.9298 0.0303 . 1 . . . . . 104 VAL N . 27659 1 393 . 1 . 1 105 105 ALA H H 1 8.7466 0.0015 . 6 . 0.6915 . . . 105 ALA H . 27659 1 394 . 1 . 1 105 105 ALA CA C 13 50.8302 0.0866 . 1 . . . . . 105 ALA CA . 27659 1 395 . 1 . 1 105 105 ALA CB C 13 20.8708 0.0120 . 1 . . . . . 105 ALA CB . 27659 1 396 . 1 . 1 105 105 ALA N N 15 125.5030 0.0461 . 1 . . . . . 105 ALA N . 27659 1 397 . 1 . 1 106 106 CYS H H 1 8.5921 0.0002 . 1 . . . . . 106 CYS H . 27659 1 398 . 1 . 1 106 106 CYS CA C 13 55.0742 0.0377 . 1 . . . . . 106 CYS CA . 27659 1 399 . 1 . 1 106 106 CYS CB C 13 50.0940 0.0802 . 1 . . . . . 106 CYS CB . 27659 1 400 . 1 . 1 106 106 CYS N N 15 116.9221 0.0097 . 1 . . . . . 106 CYS N . 27659 1 401 . 1 . 1 107 107 ASP H H 1 8.7404 0.0006 . 1 . . . . . 107 ASP H . 27659 1 402 . 1 . 1 107 107 ASP CA C 13 52.2723 . . 1 . . . . . 107 ASP CA . 27659 1 403 . 1 . 1 107 107 ASP CB C 13 44.0236 . . 1 . . . . . 107 ASP CB . 27659 1 404 . 1 . 1 107 107 ASP N N 15 125.4145 0.0254 . 1 . . . . . 107 ASP N . 27659 1 405 . 1 . 1 109 109 PRO CA C 13 62.9979 0.0274 . 1 . . . . . 109 PRO CA . 27659 1 406 . 1 . 1 109 109 PRO CB C 13 33.4441 0.0636 . 1 . . . . . 109 PRO CB . 27659 1 407 . 1 . 1 110 110 GLN H H 1 9.5938 0.0011 . 1 . . . . . 110 GLN H . 27659 1 408 . 1 . 1 110 110 GLN CA C 13 54.3379 0.0524 . 1 . . . . . 110 GLN CA . 27659 1 409 . 1 . 1 110 110 GLN CB C 13 32.2725 0.0070 . 1 . . . . . 110 GLN CB . 27659 1 410 . 1 . 1 110 110 GLN N N 15 120.0056 0.0103 . 1 . . . . . 110 GLN N . 27659 1 411 . 1 . 1 111 111 LYS H H 1 8.6411 0.0006 . 1 . . . . . 111 LYS H . 27659 1 412 . 1 . 1 111 111 LYS CA C 13 59.1741 0.0270 . 1 . . . . . 111 LYS CA . 27659 1 413 . 1 . 1 111 111 LYS CB C 13 32.0064 0.0416 . 1 . . . . . 111 LYS CB . 27659 1 414 . 1 . 1 111 111 LYS N N 15 121.8650 0.0107 . 1 . . . . . 111 LYS N . 27659 1 415 . 1 . 1 112 112 SER H H 1 8.5954 0.0012 . 1 . . . . . 112 SER H . 27659 1 416 . 1 . 1 112 112 SER CA C 13 61.0095 0.0733 . 1 . . . . . 112 SER CA . 27659 1 417 . 1 . 1 112 112 SER CB C 13 63.4093 0.0601 . 1 . . . . . 112 SER CB . 27659 1 418 . 1 . 1 112 112 SER N N 15 116.9904 0.0269 . 1 . . . . . 112 SER N . 27659 1 419 . 1 . 1 113 113 ASP H H 1 7.8621 0.0011 . 1 . . . . . 113 ASP H . 27659 1 420 . 1 . 1 113 113 ASP CA C 13 54.0173 . . 1 . . . . . 113 ASP CA . 27659 1 421 . 1 . 1 113 113 ASP CB C 13 40.2626 . . 1 . . . . . 113 ASP CB . 27659 1 422 . 1 . 1 113 113 ASP N N 15 123.5794 0.0450 . 1 . . . . . 113 ASP N . 27659 1 423 . 1 . 1 115 115 PRO CA C 13 63.0966 0.0015 . 1 . . . . . 115 PRO CA . 27659 1 424 . 1 . 1 115 115 PRO CB C 13 28.0409 0.0032 . 1 . . . . . 115 PRO CB . 27659 1 425 . 1 . 1 116 116 TYR H H 1 8.1993 0.0007 . 1 . . . . . 116 TYR H . 27659 1 426 . 1 . 1 116 116 TYR CA C 13 55.5835 0.0631 . 1 . . . . . 116 TYR CA . 27659 1 427 . 1 . 1 116 116 TYR CB C 13 40.3668 0.0206 . 1 . . . . . 116 TYR CB . 27659 1 428 . 1 . 1 116 116 TYR N N 15 124.9758 0.0250 . 1 . . . . . 116 TYR N . 27659 1 429 . 1 . 1 117 117 LYS H H 1 8.8274 0.0005 . 1 . . . . . 117 LYS H . 27659 1 430 . 1 . 1 117 117 LYS CA C 13 59.7413 0.0307 . 1 . . . . . 117 LYS CA . 27659 1 431 . 1 . 1 117 117 LYS CB C 13 32.2240 0.0473 . 1 . . . . . 117 LYS CB . 27659 1 432 . 1 . 1 117 117 LYS N N 15 121.0006 0.0134 . 1 . . . . . 117 LYS N . 27659 1 433 . 1 . 1 118 118 LEU H H 1 7.4275 0.0017 . 1 . . . . . 118 LEU H . 27659 1 434 . 1 . 1 118 118 LEU CA C 13 53.2276 0.0244 . 1 . . . . . 118 LEU CA . 27659 1 435 . 1 . 1 118 118 LEU CB C 13 49.0883 0.0110 . 1 . . . . . 118 LEU CB . 27659 1 436 . 1 . 1 118 118 LEU N N 15 114.0797 0.0129 . 1 . . . . . 118 LEU N . 27659 1 437 . 1 . 1 119 119 VAL H H 1 9.1960 0.0012 . 1 . . . . . 119 VAL H . 27659 1 438 . 1 . 1 119 119 VAL CA C 13 56.4197 . . 1 . . . . . 119 VAL CA . 27659 1 439 . 1 . 1 119 119 VAL CB C 13 33.5410 . . 1 . . . . . 119 VAL CB . 27659 1 440 . 1 . 1 119 119 VAL N N 15 110.2132 0.0248 . 1 . . . . . 119 VAL N . 27659 1 441 . 1 . 1 120 120 PRO CA C 13 61.6810 0.0067 . 1 . . . . . 120 PRO CA . 27659 1 442 . 1 . 1 120 120 PRO CB C 13 30.6250 0.0286 . 1 . . . . . 120 PRO CB . 27659 1 443 . 1 . 1 121 121 VAL H H 1 8.4218 0.0018 . 1 . . . . . 121 VAL H . 27659 1 444 . 1 . 1 121 121 VAL CA C 13 60.4354 0.0448 . 1 . . . . . 121 VAL CA . 27659 1 445 . 1 . 1 121 121 VAL CB C 13 34.8773 0.0365 . 1 . . . . . 121 VAL CB . 27659 1 446 . 1 . 1 121 121 VAL N N 15 106.5747 0.0272 . 1 . . . . . 121 VAL N . 27659 1 447 . 1 . 1 122 122 HIS H H 1 7.2636 0.0011 . 6 . 0.7084 . . . 122 HIS H . 27659 1 448 . 1 . 1 122 122 HIS CA C 13 56.6366 0.0465 . 1 . . . . . 122 HIS CA . 27659 1 449 . 1 . 1 122 122 HIS CB C 13 33.5505 0.0215 . 1 . . . . . 122 HIS CB . 27659 1 450 . 1 . 1 122 122 HIS N N 15 118.7005 0.0251 . 1 . . . . . 122 HIS N . 27659 1 451 . 1 . 1 123 123 LEU H H 1 8.9070 0.0028 . 1 . . . . . 123 LEU H . 27659 1 452 . 1 . 1 123 123 LEU CA C 13 54.0703 0.0527 . 1 . . . . . 123 LEU CA . 27659 1 453 . 1 . 1 123 123 LEU CB C 13 40.9088 0.0352 . 1 . . . . . 123 LEU CB . 27659 1 454 . 1 . 1 123 123 LEU N N 15 130.8200 0.0382 . 1 . . . . . 123 LEU N . 27659 1 455 . 1 . 1 124 124 ASP H H 1 8.7285 0.0011 . 1 . . . . . 124 ASP H . 27659 1 456 . 1 . 1 124 124 ASP CA C 13 57.5452 0.0073 . 1 . . . . . 124 ASP CA . 27659 1 457 . 1 . 1 124 124 ASP CB C 13 45.8485 0.0257 . 1 . . . . . 124 ASP CB . 27659 1 458 . 1 . 1 124 124 ASP N N 15 130.5264 0.0299 . 1 . . . . . 124 ASP N . 27659 1 459 . 1 . 1 125 125 SER H H 1 7.6319 0.0006 . 1 . . . . . 125 SER H . 27659 1 460 . 1 . 1 125 125 SER CA C 13 58.3207 0.0654 . 1 . . . . . 125 SER CA . 27659 1 461 . 1 . 1 125 125 SER CB C 13 65.5493 0.0051 . 1 . . . . . 125 SER CB . 27659 1 462 . 1 . 1 125 125 SER N N 15 106.2316 0.0192 . 1 . . . . . 125 SER N . 27659 1 463 . 1 . 1 126 126 ILE H H 1 7.9833 0.0014 . 1 . . . . . 126 ILE H . 27659 1 464 . 1 . 1 126 126 ILE CA C 13 60.1283 0.0635 . 1 . . . . . 126 ILE CA . 27659 1 465 . 1 . 1 126 126 ILE CB C 13 40.0700 0.0186 . 1 . . . . . 126 ILE CB . 27659 1 466 . 1 . 1 126 126 ILE N N 15 117.4970 0.0287 . 1 . . . . . 126 ILE N . 27659 1 467 . 1 . 1 127 127 LEU H H 1 8.2207 0.0009 . 1 . . . . . 127 LEU H . 27659 1 468 . 1 . 1 127 127 LEU CA C 13 58.0100 . . 1 . . . . . 127 LEU CA . 27659 1 469 . 1 . 1 127 127 LEU CB C 13 43.3143 . . 1 . . . . . 127 LEU CB . 27659 1 470 . 1 . 1 127 127 LEU N N 15 130.5895 0.0182 . 1 . . . . . 127 LEU N . 27659 1 stop_ save_ save_assigned_chem_shift_list_minor_conformer _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_minor_conformer _Assigned_chem_shift_list.Entry_ID 27659 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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 . _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 'This file contains only the atoms whose chemical shift differ from those of the major conformer.' _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' . . . 27659 2 2 '3D HNCACB' . . . 27659 2 3 '3D CBCA(CO)NH' . . . 27659 2 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 $CcpNMR . . 27659 2 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 . 2 . 1 2 2 PRO CA C 13 62.3622 0.0075 . 6 . 0.2678 . . . 2 PRO CA . 27659 2 2 . 2 . 1 2 2 PRO CB C 13 33.8049 . . 6 . 0.2809 . . . 2 PRO CB . 27659 2 3 . 2 . 1 3 3 LYS H H 1 8.0949 0.0006 . 6 . 0.2674 . . . 3 LYS H . 27659 2 4 . 2 . 1 3 3 LYS CA C 13 56.9782 0.0287 . 6 . 0.2369 . . . 3 LYS CA . 27659 2 5 . 2 . 1 3 3 LYS CB C 13 33.0124 0.0551 . 6 . 0.2566 . . . 3 LYS CB . 27659 2 6 . 2 . 1 3 3 LYS N N 15 120.2789 0.0161 . 6 . 0.2674 . . . 3 LYS N . 27659 2 7 . 2 . 1 4 4 ARG H H 1 8.2223 0.0008 . 6 . 0.2224 . . . 4 ARG H . 27659 2 8 . 2 . 1 4 4 ARG CB C 13 30.2453 0.0767 . 6 . 0.2114 . . . 4 ARG CB . 27659 2 9 . 2 . 1 4 4 ARG N N 15 119.8143 0.0235 . 6 . 0.2224 . . . 4 ARG N . 27659 2 10 . 2 . 1 5 5 LEU H H 1 8.0615 0.0041 . 6 . 0.2023 . . . 5 LEU H . 27659 2 11 . 2 . 1 5 5 LEU N N 15 123.2814 0.0580 . 6 . 0.2023 . . . 5 LEU N . 27659 2 12 . 2 . 1 8 8 ALA H H 1 10.2511 0.0015 . 6 . 0.2067 . . . 8 ALA H . 27659 2 13 . 2 . 1 8 8 ALA N N 15 124.0578 0.0532 . 6 . 0.2067 . . . 8 ALA N . 27659 2 14 . 2 . 1 13 13 ILE H H 1 8.2735 0.0016 . 6 . 0.2524 . . . 13 ILE H . 27659 2 15 . 2 . 1 13 13 ILE N N 15 118.7369 0.0361 . 6 . 0.2524 . . . 13 ILE N . 27659 2 16 . 2 . 1 15 15 HIS H H 1 7.7400 0.0016 . 6 . 0.2103 . . . 15 HIS H . 27659 2 17 . 2 . 1 18 18 PRO CA C 13 62.5134 0.0931 . 6 . 0.1857 . . . 18 PRO CA . 27659 2 18 . 2 . 1 18 18 PRO CB C 13 32.7999 0.0620 . 6 . 0.1958 . . . 18 PRO CB . 27659 2 19 . 2 . 1 19 19 SER H H 1 7.9740 0.0017 . 6 . 0.1864 . . . 19 SER H . 27659 2 20 . 2 . 1 19 19 SER CA C 13 54.4589 . . 6 . 0.1794 . . . 19 SER CA . 27659 2 21 . 2 . 1 19 19 SER CB C 13 63.2533 . . 6 . 0.1568 . . . 19 SER CB . 27659 2 22 . 2 . 1 19 19 SER N N 15 113.0562 0.0584 . 6 . 0.1864 . . . 19 SER N . 27659 2 23 . 2 . 1 24 24 ASN H H 1 9.2917 0.0007 . 6 . 0.2051 . . . 24 ASN H . 27659 2 24 . 2 . 1 25 25 ARG H H 1 7.2392 0.0003 . 6 . 0.2436 . . . 25 ARG H . 27659 2 25 . 2 . 1 25 25 ARG CA C 13 58.4420 0.0010 . 6 . 0.2254 . . . 25 ARG CA . 27659 2 26 . 2 . 1 25 25 ARG CB C 13 30.7010 0.0842 . 6 . 0.2766 . . . 25 ARG CB . 27659 2 27 . 2 . 1 25 25 ARG N N 15 119.3924 0.0386 . 6 . 0.2436 . . . 25 ARG N . 27659 2 28 . 2 . 1 26 26 ALA H H 1 8.4542 0.0014 . 6 . 0.2362 . . . 26 ALA H . 27659 2 29 . 2 . 1 26 26 ALA CA C 13 55.0065 0.0373 . 6 . 0.2077 . . . 26 ALA CA . 27659 2 30 . 2 . 1 26 26 ALA CB C 13 19.9932 0.0136 . 6 . 0.1869 . . . 26 ALA CB . 27659 2 31 . 2 . 1 26 26 ALA N N 15 123.2963 0.0405 . 6 . 0.2362 . . . 26 ALA N . 27659 2 32 . 2 . 1 27 27 MET H H 1 8.6357 0.0010 . 6 . 0.2128 . . . 27 MET H . 27659 2 33 . 2 . 1 27 27 MET N N 15 112.5125 0.0682 . 6 . 0.2128 . . . 27 MET N . 27659 2 34 . 2 . 1 28 28 SER H H 1 7.4838 0.0060 . 6 . 0.2354 . . . 28 SER H . 27659 2 35 . 2 . 1 28 28 SER N N 15 116.2732 0.0691 . 6 . 0.2354 . . . 28 SER N . 27659 2 36 . 2 . 1 29 29 GLY H H 1 7.5765 0.0005 . 6 . 0.2287 . . . 29 GLY H . 27659 2 37 . 2 . 1 29 29 GLY N N 15 106.8461 0.0005 . 6 . 0.2287 . . . 29 GLY N . 27659 2 38 . 2 . 1 31 31 ASN H H 1 8.8932 0.0024 . 6 . 0.2043 . . . 31 ASN H . 27659 2 39 . 2 . 1 32 32 ASN H H 1 8.3441 0.0030 . 6 . 0.2559 . . . 32 ASN H . 27659 2 40 . 2 . 1 42 42 THR H H 1 8.1843 0.0024 . 6 . 0.2285 . . . 42 THR H . 27659 2 41 . 2 . 1 42 42 THR N N 15 123.9496 0.0302 . 6 . 0.2285 . . . 42 THR N . 27659 2 42 . 2 . 1 43 43 PHE H H 1 9.2236 0.0044 . 6 . 0.1984 . . . 43 PHE H . 27659 2 43 . 2 . 1 45 45 HIS H H 1 8.3706 0.0017 . 6 . 0.2070 . . . 45 HIS H . 27659 2 44 . 2 . 1 45 45 HIS N N 15 122.6402 0.0607 . 6 . 0.2070 . . . 45 HIS N . 27659 2 45 . 2 . 1 47 47 SER H H 1 9.1516 0.0015 . 6 . 0.2251 . . . 47 SER H . 27659 2 46 . 2 . 1 47 47 SER CA C 13 56.7120 . . 6 . 0.1862 . . . 47 SER CA . 27659 2 47 . 2 . 1 47 47 SER CB C 13 65.4140 0.0209 . 6 . 0.2291 . . . 47 SER CB . 27659 2 48 . 2 . 1 47 47 SER N N 15 115.7568 0.0483 . 6 . 0.2251 . . . 47 SER N . 27659 2 49 . 2 . 1 48 48 PHE H H 1 9.5621 0.0009 . 6 . 0.2609 . . . 48 PHE H . 27659 2 50 . 2 . 1 48 48 PHE N N 15 121.9901 0.0155 . 6 . 0.2609 . . . 48 PHE N . 27659 2 51 . 2 . 1 49 49 GLN H H 1 8.9825 0.0014 . 6 . 0.2760 . . . 49 GLN H . 27659 2 52 . 2 . 1 49 49 GLN N N 15 116.7740 0.0463 . 6 . 0.2760 . . . 49 GLN N . 27659 2 53 . 2 . 1 51 51 VAL H H 1 8.1744 0.0026 . 6 . 0.2727 . . . 51 VAL H . 27659 2 54 . 2 . 1 51 51 VAL N N 15 123.6819 0.0516 . 6 . 0.2727 . . . 51 VAL N . 27659 2 55 . 2 . 1 52 52 ALA H H 1 8.8300 0.0045 . 6 . 0.3290 . . . 52 ALA H . 27659 2 56 . 2 . 1 52 52 ALA N N 15 120.7846 0.0333 . 6 . 0.3290 . . . 52 ALA N . 27659 2 57 . 2 . 1 53 53 ALA H H 1 7.4100 0.0014 . 6 . 0.2397 . . . 53 ALA H . 27659 2 58 . 2 . 1 78 78 MET H H 1 9.0642 0.0015 . 6 . 0.2030 . . . 78 MET H . 27659 2 59 . 2 . 1 78 78 MET N N 15 118.9041 0.0102 . 6 . 0.2030 . . . 78 MET N . 27659 2 60 . 2 . 1 79 79 THR H H 1 8.5398 0.0033 . 6 . 0.2240 . . . 79 THR H . 27659 2 61 . 2 . 1 79 79 THR N N 15 118.8795 0.0739 . 6 . 0.2240 . . . 79 THR N . 27659 2 62 . 2 . 1 83 83 LEU H H 1 8.7484 0.0026 . 6 . 0.2310 . . . 83 LEU H . 27659 2 63 . 2 . 1 83 83 LEU N N 15 128.2117 0.0303 . 6 . 0.2310 . . . 83 LEU N . 27659 2 64 . 2 . 1 93 93 TYR H H 1 9.3968 0.0047 . 6 . 0.1903 . . . 93 TYR H . 27659 2 65 . 2 . 1 93 93 TYR N N 15 120.6703 0.0687 . 6 . 0.1903 . . . 93 TYR N . 27659 2 66 . 2 . 1 96 96 ALA H H 1 8.7134 0.0012 . 6 . 0.2570 . . . 96 ALA H . 27659 2 67 . 2 . 1 97 97 ALA H H 1 8.7467 0.0015 . 6 . 0.2073 . . . 97 ALA H . 27659 2 68 . 2 . 1 97 97 ALA N N 15 127.7789 0.0409 . 6 . 0.2073 . . . 97 ALA N . 27659 2 69 . 2 . 1 105 105 ALA H H 1 8.7845 0.0034 . 6 . 0.3085 . . . 105 ALA H . 27659 2 70 . 2 . 1 122 122 HIS H H 1 7.3057 . . 6 . 0.2916 . . . 122 HIS H . 27659 2 stop_ save_