data_53466 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53466 _Entry.Title ; NMR chemical shift assignment of the N-terminal disordered domain of PcoB from Caulobacter crescentus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-12-04 _Entry.Accession_date 2025-12-04 _Entry.Last_release_date 2025-12-04 _Entry.Original_release_date 2025-12-04 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Simon Rouxhet . . . 0009-0001-5552-0834 53466 2 Andreas Prestel . . . 0000-0002-5459-9608 53466 3 Birthe Kragelund . B. . 0000-0002-7454-1761 53466 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Structural Biology and NMR Laboratory (SBiNLab)' . 53466 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53466 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 308 53466 '15N chemical shifts' 86 53466 '1H chemical shifts' 84 53466 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-09-02 . original BMRB . 53466 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53466 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41933762 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Metal-binding properties of the N-terminal intrinsically disordered region of the membrane protein PcoB involved in bacterial copper homeostasis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full . _Citation.Journal_volume 359 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 151734 _Citation.Page_last 151734 _Citation.Year 2026 _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 Hugo Balon . . . . 53466 1 2 Simon Rouxhet . . . . 53466 1 3 Julien Mignon . . . . 53466 1 4 Marylene Vandevenne . . . . 53466 1 5 Andreas Prestel . . . . 53466 1 6 Birthe Kragelund . B. . . 53466 1 7 Jean-Yves Matroule . . . . 53466 1 8 Catherine Michaux . . . . 53466 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53466 _Assembly.ID 1 _Assembly.Name 'N-terminal domain of Caulobacter crescentus PcoB' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 11400 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'N-terminal domain of Caulobacter crescentus PcoB' 1 $entity_1 . . yes native yes no . . . 53466 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 UNP A0A0H3C699 . . . . . . 53466 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Bacterial copper efflux' 53466 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53466 _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 ; MIIDPQHEHHHHAPAAPVSA PAPQAADPHAHHRAPASAPP PVLAPADPHAGHKMPGPEQA APQADPHAGHHMHHAPPPIP TDHAAERFYSPAVMAAARAQ LMKEHGGGTA ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP A0A0H3C699 . 'Copper resistance protein B' . . . . . . . . . . . . . . 53466 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Bacterial copper efflux' 53466 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53466 1 2 . ILE . 53466 1 3 . ILE . 53466 1 4 . ASP . 53466 1 5 . PRO . 53466 1 6 . GLN . 53466 1 7 . HIS . 53466 1 8 . GLU . 53466 1 9 . HIS . 53466 1 10 . HIS . 53466 1 11 . HIS . 53466 1 12 . HIS . 53466 1 13 . ALA . 53466 1 14 . PRO . 53466 1 15 . ALA . 53466 1 16 . ALA . 53466 1 17 . PRO . 53466 1 18 . VAL . 53466 1 19 . SER . 53466 1 20 . ALA . 53466 1 21 . PRO . 53466 1 22 . ALA . 53466 1 23 . PRO . 53466 1 24 . GLN . 53466 1 25 . ALA . 53466 1 26 . ALA . 53466 1 27 . ASP . 53466 1 28 . PRO . 53466 1 29 . HIS . 53466 1 30 . ALA . 53466 1 31 . HIS . 53466 1 32 . HIS . 53466 1 33 . ARG . 53466 1 34 . ALA . 53466 1 35 . PRO . 53466 1 36 . ALA . 53466 1 37 . SER . 53466 1 38 . ALA . 53466 1 39 . PRO . 53466 1 40 . PRO . 53466 1 41 . PRO . 53466 1 42 . VAL . 53466 1 43 . LEU . 53466 1 44 . ALA . 53466 1 45 . PRO . 53466 1 46 . ALA . 53466 1 47 . ASP . 53466 1 48 . PRO . 53466 1 49 . HIS . 53466 1 50 . ALA . 53466 1 51 . GLY . 53466 1 52 . HIS . 53466 1 53 . LYS . 53466 1 54 . MET . 53466 1 55 . PRO . 53466 1 56 . GLY . 53466 1 57 . PRO . 53466 1 58 . GLU . 53466 1 59 . GLN . 53466 1 60 . ALA . 53466 1 61 . ALA . 53466 1 62 . PRO . 53466 1 63 . GLN . 53466 1 64 . ALA . 53466 1 65 . ASP . 53466 1 66 . PRO . 53466 1 67 . HIS . 53466 1 68 . ALA . 53466 1 69 . GLY . 53466 1 70 . HIS . 53466 1 71 . HIS . 53466 1 72 . MET . 53466 1 73 . HIS . 53466 1 74 . HIS . 53466 1 75 . ALA . 53466 1 76 . PRO . 53466 1 77 . PRO . 53466 1 78 . PRO . 53466 1 79 . ILE . 53466 1 80 . PRO . 53466 1 81 . THR . 53466 1 82 . ASP . 53466 1 83 . HIS . 53466 1 84 . ALA . 53466 1 85 . ALA . 53466 1 86 . GLU . 53466 1 87 . ARG . 53466 1 88 . PHE . 53466 1 89 . TYR . 53466 1 90 . SER . 53466 1 91 . PRO . 53466 1 92 . ALA . 53466 1 93 . VAL . 53466 1 94 . MET . 53466 1 95 . ALA . 53466 1 96 . ALA . 53466 1 97 . ALA . 53466 1 98 . ARG . 53466 1 99 . ALA . 53466 1 100 . GLN . 53466 1 101 . LEU . 53466 1 102 . MET . 53466 1 103 . LYS . 53466 1 104 . GLU . 53466 1 105 . HIS . 53466 1 106 . GLY . 53466 1 107 . GLY . 53466 1 108 . GLY . 53466 1 109 . THR . 53466 1 110 . ALA . 53466 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 53466 1 . ILE 2 2 53466 1 . ILE 3 3 53466 1 . ASP 4 4 53466 1 . PRO 5 5 53466 1 . GLN 6 6 53466 1 . HIS 7 7 53466 1 . GLU 8 8 53466 1 . HIS 9 9 53466 1 . HIS 10 10 53466 1 . HIS 11 11 53466 1 . HIS 12 12 53466 1 . ALA 13 13 53466 1 . PRO 14 14 53466 1 . ALA 15 15 53466 1 . ALA 16 16 53466 1 . PRO 17 17 53466 1 . VAL 18 18 53466 1 . SER 19 19 53466 1 . ALA 20 20 53466 1 . PRO 21 21 53466 1 . ALA 22 22 53466 1 . PRO 23 23 53466 1 . GLN 24 24 53466 1 . ALA 25 25 53466 1 . ALA 26 26 53466 1 . ASP 27 27 53466 1 . PRO 28 28 53466 1 . HIS 29 29 53466 1 . ALA 30 30 53466 1 . HIS 31 31 53466 1 . HIS 32 32 53466 1 . ARG 33 33 53466 1 . ALA 34 34 53466 1 . PRO 35 35 53466 1 . ALA 36 36 53466 1 . SER 37 37 53466 1 . ALA 38 38 53466 1 . PRO 39 39 53466 1 . PRO 40 40 53466 1 . PRO 41 41 53466 1 . VAL 42 42 53466 1 . LEU 43 43 53466 1 . ALA 44 44 53466 1 . PRO 45 45 53466 1 . ALA 46 46 53466 1 . ASP 47 47 53466 1 . PRO 48 48 53466 1 . HIS 49 49 53466 1 . ALA 50 50 53466 1 . GLY 51 51 53466 1 . HIS 52 52 53466 1 . LYS 53 53 53466 1 . MET 54 54 53466 1 . PRO 55 55 53466 1 . GLY 56 56 53466 1 . PRO 57 57 53466 1 . GLU 58 58 53466 1 . GLN 59 59 53466 1 . ALA 60 60 53466 1 . ALA 61 61 53466 1 . PRO 62 62 53466 1 . GLN 63 63 53466 1 . ALA 64 64 53466 1 . ASP 65 65 53466 1 . PRO 66 66 53466 1 . HIS 67 67 53466 1 . ALA 68 68 53466 1 . GLY 69 69 53466 1 . HIS 70 70 53466 1 . HIS 71 71 53466 1 . MET 72 72 53466 1 . HIS 73 73 53466 1 . HIS 74 74 53466 1 . ALA 75 75 53466 1 . PRO 76 76 53466 1 . PRO 77 77 53466 1 . PRO 78 78 53466 1 . ILE 79 79 53466 1 . PRO 80 80 53466 1 . THR 81 81 53466 1 . ASP 82 82 53466 1 . HIS 83 83 53466 1 . ALA 84 84 53466 1 . ALA 85 85 53466 1 . GLU 86 86 53466 1 . ARG 87 87 53466 1 . PHE 88 88 53466 1 . TYR 89 89 53466 1 . SER 90 90 53466 1 . PRO 91 91 53466 1 . ALA 92 92 53466 1 . VAL 93 93 53466 1 . MET 94 94 53466 1 . ALA 95 95 53466 1 . ALA 96 96 53466 1 . ALA 97 97 53466 1 . ARG 98 98 53466 1 . ALA 99 99 53466 1 . GLN 100 100 53466 1 . LEU 101 101 53466 1 . MET 102 102 53466 1 . LYS 103 103 53466 1 . GLU 104 104 53466 1 . HIS 105 105 53466 1 . GLY 106 106 53466 1 . GLY 107 107 53466 1 . GLY 108 108 53466 1 . THR 109 109 53466 1 . ALA 110 110 53466 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 53466 _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 . 155892 organism . 'Caulobacter crescentus' 'Caulobacter crescentus' . . Bacteria . Caulobacter vibrioides NA1000 . . . . . . . . . . CCNA_01016 . 53466 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 53466 _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 BL21(DE3) . . plasmid . . pET24b . . . 53466 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53466 _Sample.ID 1 _Sample.Name 'N-terminal domain of Caulobacter crescentus PcoB' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'N-terminal domain of Caulobacter crescentus PcoB' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 170 . . uM . . . . 53466 1 2 DSS 'natural abundance' . . . . . . 125 . . uM . . . . 53466 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 53466 1 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 53466 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 53466 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'N-terminal domain of Caulobacter crescentus PcoB' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 53466 1 pressure 1 . atm 53466 1 temperature 278.15 . K 53466 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53466 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53466 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53466 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53466 2 processing . 53466 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53466 _Software.ID 3 _Software.Type . _Software.Name qMDD _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53466 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53466 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 750 MHz' _NMR_spectrometer.Details 'equipped with a Bruker proton-optimised triple-resonance 5 mm TCl cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 53466 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53466 1 2 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53466 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53466 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53466 1 5 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53466 1 6 '3D hNcaNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53466 1 7 '3D hNcocaNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53466 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 53466 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Sodium trimethylsilylpropanesulfonate (DSS)' _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 . . . . . 53466 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 53466 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53466 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 53466 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'N-terminal domain of Caulobacter crescentus PcoB' _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' . . . 53466 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 . . 53466 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 ILE C C 13 175.939 0.012 . 1 . . . . . 2 ILE C . 53466 1 2 . 1 . 1 2 2 ILE CA C 13 60.896 0.000 . 1 . . . . . 2 ILE CA . 53466 1 3 . 1 . 1 2 2 ILE CB C 13 38.538 0.004 . 1 . . . . . 2 ILE CB . 53466 1 4 . 1 . 1 3 3 ILE H H 1 8.591 0.001 . 1 . . . . . 3 ILE H . 53466 1 5 . 1 . 1 3 3 ILE C C 13 175.482 0.012 . 1 . . . . . 3 ILE C . 53466 1 6 . 1 . 1 3 3 ILE CA C 13 60.538 0.038 . 1 . . . . . 3 ILE CA . 53466 1 7 . 1 . 1 3 3 ILE CB C 13 38.545 0.022 . 1 . . . . . 3 ILE CB . 53466 1 8 . 1 . 1 3 3 ILE N N 15 127.738 0.025 . 1 . . . . . 3 ILE N . 53466 1 9 . 1 . 1 4 4 ASP H H 1 8.669 0.001 . 1 . . . . . 4 ASP H . 53466 1 10 . 1 . 1 4 4 ASP C C 13 174.890 0.000 . 1 . . . . . 4 ASP C . 53466 1 11 . 1 . 1 4 4 ASP CA C 13 51.994 0.000 . 1 . . . . . 4 ASP CA . 53466 1 12 . 1 . 1 4 4 ASP CB C 13 41.206 0.000 . 1 . . . . . 4 ASP CB . 53466 1 13 . 1 . 1 4 4 ASP N N 15 127.238 0.035 . 1 . . . . . 4 ASP N . 53466 1 14 . 1 . 1 5 5 PRO C C 13 177.464 0.007 . 1 . . . . . 5 PRO C . 53466 1 15 . 1 . 1 5 5 PRO CA C 13 63.772 0.002 . 1 . . . . . 5 PRO CA . 53466 1 16 . 1 . 1 5 5 PRO CB C 13 32.155 0.010 . 1 . . . . . 5 PRO CB . 53466 1 17 . 1 . 1 6 6 GLN H H 1 8.566 0.001 . 1 . . . . . 6 GLN H . 53466 1 18 . 1 . 1 6 6 GLN C C 13 176.162 0.005 . 1 . . . . . 6 GLN C . 53466 1 19 . 1 . 1 6 6 GLN CA C 13 56.147 0.006 . 1 . . . . . 6 GLN CA . 53466 1 20 . 1 . 1 6 6 GLN CB C 13 28.902 0.042 . 1 . . . . . 6 GLN CB . 53466 1 21 . 1 . 1 6 6 GLN N N 15 118.397 0.015 . 1 . . . . . 6 GLN N . 53466 1 22 . 1 . 1 7 7 HIS H H 1 8.117 0.001 . 1 . . . . . 7 HIS H . 53466 1 23 . 1 . 1 7 7 HIS C C 13 175.527 0.012 . 1 . . . . . 7 HIS C . 53466 1 24 . 1 . 1 7 7 HIS CA C 13 56.410 0.009 . 1 . . . . . 7 HIS CA . 53466 1 25 . 1 . 1 7 7 HIS CB C 13 30.831 0.007 . 1 . . . . . 7 HIS CB . 53466 1 26 . 1 . 1 7 7 HIS N N 15 119.739 0.027 . 1 . . . . . 7 HIS N . 53466 1 27 . 1 . 1 8 8 GLU H H 1 8.290 0.001 . 1 . . . . . 8 GLU H . 53466 1 28 . 1 . 1 8 8 GLU C C 13 176.204 0.004 . 1 . . . . . 8 GLU C . 53466 1 29 . 1 . 1 8 8 GLU CA C 13 56.806 0.000 . 1 . . . . . 8 GLU CA . 53466 1 30 . 1 . 1 8 8 GLU CB C 13 30.254 0.063 . 1 . . . . . 8 GLU CB . 53466 1 31 . 1 . 1 8 8 GLU N N 15 121.765 0.021 . 1 . . . . . 8 GLU N . 53466 1 32 . 1 . 1 9 9 HIS H H 1 8.485 0.002 . 1 . . . . . 9 HIS H . 53466 1 33 . 1 . 1 9 9 HIS C C 13 175.273 0.011 . 1 . . . . . 9 HIS C . 53466 1 34 . 1 . 1 9 9 HIS CA C 13 56.246 0.069 . 1 . . . . . 9 HIS CA . 53466 1 35 . 1 . 1 9 9 HIS CB C 13 30.691 0.035 . 1 . . . . . 9 HIS CB . 53466 1 36 . 1 . 1 9 9 HIS N N 15 120.348 0.012 . 1 . . . . . 9 HIS N . 53466 1 37 . 1 . 1 10 10 HIS H H 1 8.200 0.003 . 1 . . . . . 10 HIS H . 53466 1 38 . 1 . 1 10 10 HIS C C 13 175.025 0.011 . 1 . . . . . 10 HIS C . 53466 1 39 . 1 . 1 10 10 HIS CA C 13 56.093 0.000 . 1 . . . . . 10 HIS CA . 53466 1 40 . 1 . 1 10 10 HIS CB C 13 30.675 0.000 . 1 . . . . . 10 HIS CB . 53466 1 41 . 1 . 1 10 10 HIS N N 15 120.571 0.044 . 1 . . . . . 10 HIS N . 53466 1 42 . 1 . 1 11 11 HIS H H 1 8.374 0.005 . 1 . . . . . 11 HIS H . 53466 1 43 . 1 . 1 11 11 HIS C C 13 174.992 0.031 . 1 . . . . . 11 HIS C . 53466 1 44 . 1 . 1 11 11 HIS CA C 13 56.179 0.000 . 1 . . . . . 11 HIS CA . 53466 1 45 . 1 . 1 11 11 HIS CB C 13 30.656 0.043 . 1 . . . . . 11 HIS CB . 53466 1 46 . 1 . 1 11 11 HIS N N 15 121.191 0.012 . 1 . . . . . 11 HIS N . 53466 1 47 . 1 . 1 12 12 HIS H H 1 8.344 0.007 . 1 . . . . . 12 HIS H . 53466 1 48 . 1 . 1 12 12 HIS C C 13 174.516 0.016 . 1 . . . . . 12 HIS C . 53466 1 49 . 1 . 1 12 12 HIS CA C 13 55.743 0.052 . 1 . . . . . 12 HIS CA . 53466 1 50 . 1 . 1 12 12 HIS CB C 13 30.881 0.000 . 1 . . . . . 12 HIS CB . 53466 1 51 . 1 . 1 12 12 HIS N N 15 121.619 0.016 . 1 . . . . . 12 HIS N . 53466 1 52 . 1 . 1 13 13 ALA H H 1 8.473 0.001 . 1 . . . . . 13 ALA H . 53466 1 53 . 1 . 1 13 13 ALA C C 13 175.189 0.000 . 1 . . . . . 13 ALA C . 53466 1 54 . 1 . 1 13 13 ALA CA C 13 50.523 0.000 . 1 . . . . . 13 ALA CA . 53466 1 55 . 1 . 1 13 13 ALA CB C 13 18.071 0.000 . 1 . . . . . 13 ALA CB . 53466 1 56 . 1 . 1 13 13 ALA N N 15 127.342 0.025 . 1 . . . . . 13 ALA N . 53466 1 57 . 1 . 1 14 14 PRO C C 13 176.581 0.002 . 1 . . . . . 14 PRO C . 53466 1 58 . 1 . 1 14 14 PRO CA C 13 62.760 0.020 . 1 . . . . . 14 PRO CA . 53466 1 59 . 1 . 1 14 14 PRO CB C 13 32.094 0.012 . 1 . . . . . 14 PRO CB . 53466 1 60 . 1 . 1 15 15 ALA H H 1 8.558 0.001 . 1 . . . . . 15 ALA H . 53466 1 61 . 1 . 1 15 15 ALA C C 13 177.196 0.008 . 1 . . . . . 15 ALA C . 53466 1 62 . 1 . 1 15 15 ALA CA C 13 52.065 0.028 . 1 . . . . . 15 ALA CA . 53466 1 63 . 1 . 1 15 15 ALA CB C 13 19.208 0.012 . 1 . . . . . 15 ALA CB . 53466 1 64 . 1 . 1 15 15 ALA N N 15 124.905 0.008 . 1 . . . . . 15 ALA N . 53466 1 65 . 1 . 1 16 16 ALA H H 1 8.436 0.001 . 1 . . . . . 16 ALA H . 53466 1 66 . 1 . 1 16 16 ALA C C 13 175.544 0.000 . 1 . . . . . 16 ALA C . 53466 1 67 . 1 . 1 16 16 ALA CA C 13 50.337 0.000 . 1 . . . . . 16 ALA CA . 53466 1 68 . 1 . 1 16 16 ALA CB C 13 17.997 0.000 . 1 . . . . . 16 ALA CB . 53466 1 69 . 1 . 1 16 16 ALA N N 15 125.255 0.031 . 1 . . . . . 16 ALA N . 53466 1 70 . 1 . 1 17 17 PRO C C 13 176.972 0.004 . 1 . . . . . 17 PRO C . 53466 1 71 . 1 . 1 17 17 PRO CA C 13 62.824 0.000 . 1 . . . . . 17 PRO CA . 53466 1 72 . 1 . 1 17 17 PRO CB C 13 32.062 0.000 . 1 . . . . . 17 PRO CB . 53466 1 73 . 1 . 1 18 18 VAL H H 1 8.463 0.001 . 1 . . . . . 18 VAL H . 53466 1 74 . 1 . 1 18 18 VAL C C 13 176.426 0.003 . 1 . . . . . 18 VAL C . 53466 1 75 . 1 . 1 18 18 VAL CA C 13 62.309 0.035 . 1 . . . . . 18 VAL CA . 53466 1 76 . 1 . 1 18 18 VAL CB C 13 32.910 0.036 . 1 . . . . . 18 VAL CB . 53466 1 77 . 1 . 1 18 18 VAL N N 15 121.235 0.023 . 1 . . . . . 18 VAL N . 53466 1 78 . 1 . 1 19 19 SER H H 1 8.537 0.002 . 1 . . . . . 19 SER H . 53466 1 79 . 1 . 1 19 19 SER C C 13 173.603 0.015 . 1 . . . . . 19 SER C . 53466 1 80 . 1 . 1 19 19 SER CA C 13 57.973 0.030 . 1 . . . . . 19 SER CA . 53466 1 81 . 1 . 1 19 19 SER CB C 13 63.911 0.006 . 1 . . . . . 19 SER CB . 53466 1 82 . 1 . 1 19 19 SER N N 15 120.567 0.038 . 1 . . . . . 19 SER N . 53466 1 83 . 1 . 1 20 20 ALA H H 1 8.512 0.002 . 1 . . . . . 20 ALA H . 53466 1 84 . 1 . 1 20 20 ALA C C 13 175.271 0.000 . 1 . . . . . 20 ALA C . 53466 1 85 . 1 . 1 20 20 ALA CA C 13 50.513 0.000 . 1 . . . . . 20 ALA CA . 53466 1 86 . 1 . 1 20 20 ALA CB C 13 18.170 0.000 . 1 . . . . . 20 ALA CB . 53466 1 87 . 1 . 1 20 20 ALA N N 15 127.756 0.039 . 1 . . . . . 20 ALA N . 53466 1 88 . 1 . 1 21 21 PRO C C 13 176.335 0.002 . 1 . . . . . 21 PRO C . 53466 1 89 . 1 . 1 21 21 PRO CA C 13 62.688 0.010 . 1 . . . . . 21 PRO CA . 53466 1 90 . 1 . 1 21 21 PRO CB C 13 32.064 0.009 . 1 . . . . . 21 PRO CB . 53466 1 91 . 1 . 1 22 22 ALA H H 1 8.599 0.001 . 1 . . . . . 22 ALA H . 53466 1 92 . 1 . 1 22 22 ALA C C 13 175.690 0.000 . 1 . . . . . 22 ALA C . 53466 1 93 . 1 . 1 22 22 ALA CA C 13 50.407 0.000 . 1 . . . . . 22 ALA CA . 53466 1 94 . 1 . 1 22 22 ALA CB C 13 17.850 0.000 . 1 . . . . . 22 ALA CB . 53466 1 95 . 1 . 1 22 22 ALA N N 15 126.244 0.006 . 1 . . . . . 22 ALA N . 53466 1 96 . 1 . 1 23 23 PRO C C 13 176.939 0.004 . 1 . . . . . 23 PRO C . 53466 1 97 . 1 . 1 23 23 PRO CA C 13 62.940 0.009 . 1 . . . . . 23 PRO CA . 53466 1 98 . 1 . 1 23 23 PRO CB C 13 32.076 0.003 . 1 . . . . . 23 PRO CB . 53466 1 99 . 1 . 1 24 24 GLN H H 1 8.630 0.001 . 1 . . . . . 24 GLN H . 53466 1 100 . 1 . 1 24 24 GLN C C 13 175.791 0.005 . 1 . . . . . 24 GLN C . 53466 1 101 . 1 . 1 24 24 GLN CA C 13 55.485 0.027 . 1 . . . . . 24 GLN CA . 53466 1 102 . 1 . 1 24 24 GLN CB C 13 29.679 0.023 . 1 . . . . . 24 GLN CB . 53466 1 103 . 1 . 1 24 24 GLN N N 15 121.151 0.007 . 1 . . . . . 24 GLN N . 53466 1 104 . 1 . 1 25 25 ALA H H 1 8.539 0.002 . 1 . . . . . 25 ALA H . 53466 1 105 . 1 . 1 25 25 ALA C C 13 177.338 0.035 . 1 . . . . . 25 ALA C . 53466 1 106 . 1 . 1 25 25 ALA CA C 13 52.293 0.059 . 1 . . . . . 25 ALA CA . 53466 1 107 . 1 . 1 25 25 ALA CB C 13 19.243 0.034 . 1 . . . . . 25 ALA CB . 53466 1 108 . 1 . 1 25 25 ALA N N 15 126.379 0.039 . 1 . . . . . 25 ALA N . 53466 1 109 . 1 . 1 26 26 ALA H H 1 8.455 0.001 . 1 . . . . . 26 ALA H . 53466 1 110 . 1 . 1 26 26 ALA C C 13 177.275 0.007 . 1 . . . . . 26 ALA C . 53466 1 111 . 1 . 1 26 26 ALA CA C 13 52.216 0.000 . 1 . . . . . 26 ALA CA . 53466 1 112 . 1 . 1 26 26 ALA CB C 13 19.176 0.011 . 1 . . . . . 26 ALA CB . 53466 1 113 . 1 . 1 26 26 ALA N N 15 123.716 0.050 . 1 . . . . . 26 ALA N . 53466 1 114 . 1 . 1 27 27 ASP H H 1 8.479 0.003 . 1 . . . . . 27 ASP H . 53466 1 115 . 1 . 1 27 27 ASP C C 13 175.438 0.000 . 1 . . . . . 27 ASP C . 53466 1 116 . 1 . 1 27 27 ASP CA C 13 51.822 0.000 . 1 . . . . . 27 ASP CA . 53466 1 117 . 1 . 1 27 27 ASP CB C 13 41.424 0.000 . 1 . . . . . 27 ASP CB . 53466 1 118 . 1 . 1 27 27 ASP N N 15 121.409 0.002 . 1 . . . . . 27 ASP N . 53466 1 119 . 1 . 1 28 28 PRO C C 13 177.076 0.006 . 1 . . . . . 28 PRO C . 53466 1 120 . 1 . 1 28 28 PRO CA C 13 63.828 0.000 . 1 . . . . . 28 PRO CA . 53466 1 121 . 1 . 1 28 28 PRO CB C 13 32.051 0.000 . 1 . . . . . 28 PRO CB . 53466 1 122 . 1 . 1 29 29 HIS H H 1 8.372 0.001 . 1 . . . . . 29 HIS H . 53466 1 123 . 1 . 1 29 29 HIS C C 13 175.638 0.022 . 1 . . . . . 29 HIS C . 53466 1 124 . 1 . 1 29 29 HIS CA C 13 55.743 0.011 . 1 . . . . . 29 HIS CA . 53466 1 125 . 1 . 1 29 29 HIS CB C 13 30.185 0.031 . 1 . . . . . 29 HIS CB . 53466 1 126 . 1 . 1 29 29 HIS N N 15 117.891 0.021 . 1 . . . . . 29 HIS N . 53466 1 127 . 1 . 1 30 30 ALA H H 1 7.756 0.001 . 1 . . . . . 30 ALA H . 53466 1 128 . 1 . 1 30 30 ALA C C 13 177.707 0.011 . 1 . . . . . 30 ALA C . 53466 1 129 . 1 . 1 30 30 ALA CA C 13 53.152 0.022 . 1 . . . . . 30 ALA CA . 53466 1 130 . 1 . 1 30 30 ALA CB C 13 18.972 0.008 . 1 . . . . . 30 ALA CB . 53466 1 131 . 1 . 1 30 30 ALA N N 15 123.767 0.012 . 1 . . . . . 30 ALA N . 53466 1 132 . 1 . 1 31 31 HIS H H 1 8.366 0.003 . 1 . . . . . 31 HIS H . 53466 1 133 . 1 . 1 31 31 HIS C C 13 175.494 0.011 . 1 . . . . . 31 HIS C . 53466 1 134 . 1 . 1 31 31 HIS CA C 13 56.378 0.081 . 1 . . . . . 31 HIS CA . 53466 1 135 . 1 . 1 31 31 HIS CB C 13 30.697 0.062 . 1 . . . . . 31 HIS CB . 53466 1 136 . 1 . 1 31 31 HIS N N 15 117.904 0.037 . 1 . . . . . 31 HIS N . 53466 1 137 . 1 . 1 32 32 HIS H H 1 8.175 0.003 . 1 . . . . . 32 HIS H . 53466 1 138 . 1 . 1 32 32 HIS C C 13 175.210 0.011 . 1 . . . . . 32 HIS C . 53466 1 139 . 1 . 1 32 32 HIS CA C 13 56.284 0.000 . 1 . . . . . 32 HIS CA . 53466 1 140 . 1 . 1 32 32 HIS CB C 13 30.842 0.073 . 1 . . . . . 32 HIS CB . 53466 1 141 . 1 . 1 32 32 HIS N N 15 120.832 0.023 . 1 . . . . . 32 HIS N . 53466 1 142 . 1 . 1 33 33 ARG H H 1 8.297 0.002 . 1 . . . . . 33 ARG H . 53466 1 143 . 1 . 1 33 33 ARG C C 13 175.520 0.040 . 1 . . . . . 33 ARG C . 53466 1 144 . 1 . 1 33 33 ARG CA C 13 55.577 0.007 . 1 . . . . . 33 ARG CA . 53466 1 145 . 1 . 1 33 33 ARG CB C 13 30.956 0.000 . 1 . . . . . 33 ARG CB . 53466 1 146 . 1 . 1 33 33 ARG N N 15 122.831 0.024 . 1 . . . . . 33 ARG N . 53466 1 147 . 1 . 1 34 34 ALA H H 1 8.508 0.003 . 1 . . . . . 34 ALA H . 53466 1 148 . 1 . 1 34 34 ALA C C 13 175.796 0.000 . 1 . . . . . 34 ALA C . 53466 1 149 . 1 . 1 34 34 ALA CA C 13 50.575 0.000 . 1 . . . . . 34 ALA CA . 53466 1 150 . 1 . 1 34 34 ALA CB C 13 17.939 0.000 . 1 . . . . . 34 ALA CB . 53466 1 151 . 1 . 1 34 34 ALA N N 15 127.400 0.069 . 1 . . . . . 34 ALA N . 53466 1 152 . 1 . 1 35 35 PRO C C 13 176.732 0.006 . 1 . . . . . 35 PRO C . 53466 1 153 . 1 . 1 35 35 PRO CA C 13 62.893 0.011 . 1 . . . . . 35 PRO CA . 53466 1 154 . 1 . 1 35 35 PRO CB C 13 32.088 0.001 . 1 . . . . . 35 PRO CB . 53466 1 155 . 1 . 1 36 36 ALA H H 1 8.604 0.003 . 1 . . . . . 36 ALA H . 53466 1 156 . 1 . 1 36 36 ALA C C 13 177.866 0.002 . 1 . . . . . 36 ALA C . 53466 1 157 . 1 . 1 36 36 ALA CA C 13 52.502 0.002 . 1 . . . . . 36 ALA CA . 53466 1 158 . 1 . 1 36 36 ALA CB C 13 19.154 0.004 . 1 . . . . . 36 ALA CB . 53466 1 159 . 1 . 1 36 36 ALA N N 15 124.679 0.045 . 1 . . . . . 36 ALA N . 53466 1 160 . 1 . 1 37 37 SER H H 1 8.394 0.002 . 1 . . . . . 37 SER H . 53466 1 161 . 1 . 1 37 37 SER C C 13 173.732 0.007 . 1 . . . . . 37 SER C . 53466 1 162 . 1 . 1 37 37 SER CA C 13 58.051 0.014 . 1 . . . . . 37 SER CA . 53466 1 163 . 1 . 1 37 37 SER CB C 13 63.989 0.004 . 1 . . . . . 37 SER CB . 53466 1 164 . 1 . 1 37 37 SER N N 15 115.513 0.018 . 1 . . . . . 37 SER N . 53466 1 165 . 1 . 1 38 38 ALA H H 1 8.441 0.002 . 1 . . . . . 38 ALA H . 53466 1 166 . 1 . 1 38 38 ALA C C 13 174.990 0.000 . 1 . . . . . 38 ALA C . 53466 1 167 . 1 . 1 38 38 ALA CA C 13 50.438 0.000 . 1 . . . . . 38 ALA CA . 53466 1 168 . 1 . 1 38 38 ALA CB C 13 18.132 0.000 . 1 . . . . . 38 ALA CB . 53466 1 169 . 1 . 1 38 38 ALA N N 15 127.367 0.040 . 1 . . . . . 38 ALA N . 53466 1 170 . 1 . 1 41 41 PRO C C 13 176.711 0.000 . 1 . . . . . 41 PRO C . 53466 1 171 . 1 . 1 41 41 PRO CA C 13 62.712 0.000 . 1 . . . . . 41 PRO CA . 53466 1 172 . 1 . 1 41 41 PRO CB C 13 32.093 0.000 . 1 . . . . . 41 PRO CB . 53466 1 173 . 1 . 1 42 42 VAL H H 1 8.401 0.001 . 1 . . . . . 42 VAL H . 53466 1 174 . 1 . 1 42 42 VAL C C 13 176.174 0.008 . 1 . . . . . 42 VAL C . 53466 1 175 . 1 . 1 42 42 VAL CA C 13 62.317 0.021 . 1 . . . . . 42 VAL CA . 53466 1 176 . 1 . 1 42 42 VAL CB C 13 32.727 0.018 . 1 . . . . . 42 VAL CB . 53466 1 177 . 1 . 1 42 42 VAL N N 15 121.555 0.032 . 1 . . . . . 42 VAL N . 53466 1 178 . 1 . 1 43 43 LEU C C 13 176.482 0.006 . 1 . . . . . 43 LEU C . 53466 1 179 . 1 . 1 43 43 LEU CA C 13 54.513 0.012 . 1 . . . . . 43 LEU CA . 53466 1 180 . 1 . 1 43 43 LEU CB C 13 42.402 0.005 . 1 . . . . . 43 LEU CB . 53466 1 181 . 1 . 1 43 43 LEU N N 15 127.721 0.028 . 1 . . . . . 43 LEU N . 53466 1 182 . 1 . 1 44 44 ALA H H 1 8.482 0.002 . 1 . . . . . 44 ALA H . 53466 1 183 . 1 . 1 44 44 ALA C C 13 175.227 0.000 . 1 . . . . . 44 ALA C . 53466 1 184 . 1 . 1 44 44 ALA CA C 13 50.377 0.000 . 1 . . . . . 44 ALA CA . 53466 1 185 . 1 . 1 44 44 ALA CB C 13 18.073 0.000 . 1 . . . . . 44 ALA CB . 53466 1 186 . 1 . 1 44 44 ALA N N 15 127.299 0.020 . 1 . . . . . 44 ALA N . 53466 1 187 . 1 . 1 45 45 PRO C C 13 176.594 0.003 . 1 . . . . . 45 PRO C . 53466 1 188 . 1 . 1 45 45 PRO CA C 13 62.728 0.023 . 1 . . . . . 45 PRO CA . 53466 1 189 . 1 . 1 45 45 PRO CB C 13 32.098 0.002 . 1 . . . . . 45 PRO CB . 53466 1 190 . 1 . 1 46 46 ALA H H 1 8.531 0.001 . 1 . . . . . 46 ALA H . 53466 1 191 . 1 . 1 46 46 ALA C C 13 177.329 0.010 . 1 . . . . . 46 ALA C . 53466 1 192 . 1 . 1 46 46 ALA CA C 13 52.211 0.001 . 1 . . . . . 46 ALA CA . 53466 1 193 . 1 . 1 46 46 ALA CB C 13 19.158 0.019 . 1 . . . . . 46 ALA CB . 53466 1 194 . 1 . 1 46 46 ALA N N 15 124.759 0.023 . 1 . . . . . 46 ALA N . 53466 1 195 . 1 . 1 47 47 ASP H H 1 8.505 0.003 . 1 . . . . . 47 ASP H . 53466 1 196 . 1 . 1 47 47 ASP C C 13 170.705 0.000 . 1 . . . . . 47 ASP C . 53466 1 197 . 1 . 1 47 47 ASP CA C 13 51.826 0.000 . 1 . . . . . 47 ASP CA . 53466 1 198 . 1 . 1 47 47 ASP CB C 13 41.395 0.000 . 1 . . . . . 47 ASP CB . 53466 1 199 . 1 . 1 47 47 ASP N N 15 121.407 0.038 . 1 . . . . . 47 ASP N . 53466 1 200 . 1 . 1 48 48 PRO C C 13 177.114 0.005 . 1 . . . . . 48 PRO C . 53466 1 201 . 1 . 1 48 48 PRO CA C 13 63.744 0.018 . 1 . . . . . 48 PRO CA . 53466 1 202 . 1 . 1 48 48 PRO CB C 13 32.046 0.006 . 1 . . . . . 48 PRO CB . 53466 1 203 . 1 . 1 49 49 HIS H H 1 8.438 0.001 . 1 . . . . . 49 HIS H . 53466 1 204 . 1 . 1 49 49 HIS C C 13 175.540 0.033 . 1 . . . . . 49 HIS C . 53466 1 205 . 1 . 1 49 49 HIS CA C 13 55.848 0.006 . 1 . . . . . 49 HIS CA . 53466 1 206 . 1 . 1 49 49 HIS CB C 13 30.110 0.003 . 1 . . . . . 49 HIS CB . 53466 1 207 . 1 . 1 49 49 HIS N N 15 118.362 0.014 . 1 . . . . . 49 HIS N . 53466 1 208 . 1 . 1 50 50 ALA H H 1 7.868 0.001 . 1 . . . . . 50 ALA H . 53466 1 209 . 1 . 1 50 50 ALA C C 13 178.306 0.006 . 1 . . . . . 50 ALA C . 53466 1 210 . 1 . 1 50 50 ALA CA C 13 53.107 0.009 . 1 . . . . . 50 ALA CA . 53466 1 211 . 1 . 1 50 50 ALA CB C 13 19.059 0.005 . 1 . . . . . 50 ALA CB . 53466 1 212 . 1 . 1 50 50 ALA N N 15 124.147 0.052 . 1 . . . . . 50 ALA N . 53466 1 213 . 1 . 1 51 51 GLY H H 1 8.534 0.001 . 1 . . . . . 51 GLY H . 53466 1 214 . 1 . 1 51 51 GLY C C 13 174.084 0.075 . 1 . . . . . 51 GLY C . 53466 1 215 . 1 . 1 51 51 GLY CA C 13 45.247 0.014 . 1 . . . . . 51 GLY CA . 53466 1 216 . 1 . 1 51 51 GLY N N 15 108.044 0.019 . 1 . . . . . 51 GLY N . 53466 1 217 . 1 . 1 52 52 HIS H H 1 8.160 0.002 . 1 . . . . . 52 HIS H . 53466 1 218 . 1 . 1 52 52 HIS C C 13 175.236 0.014 . 1 . . . . . 52 HIS C . 53466 1 219 . 1 . 1 52 52 HIS CA C 13 56.049 0.072 . 1 . . . . . 52 HIS CA . 53466 1 220 . 1 . 1 52 52 HIS CB C 13 30.941 0.010 . 1 . . . . . 52 HIS CB . 53466 1 221 . 1 . 1 52 52 HIS N N 15 119.568 0.037 . 1 . . . . . 52 HIS N . 53466 1 222 . 1 . 1 53 53 LYS H H 1 8.381 0.002 . 1 . . . . . 53 LYS H . 53466 1 223 . 1 . 1 53 53 LYS C C 13 176.245 0.007 . 1 . . . . . 53 LYS C . 53466 1 224 . 1 . 1 53 53 LYS CA C 13 55.883 0.009 . 1 . . . . . 53 LYS CA . 53466 1 225 . 1 . 1 53 53 LYS CB C 13 33.079 0.014 . 1 . . . . . 53 LYS CB . 53466 1 226 . 1 . 1 53 53 LYS N N 15 123.293 0.008 . 1 . . . . . 53 LYS N . 53466 1 227 . 1 . 1 54 54 MET H H 1 8.659 0.001 . 1 . . . . . 54 MET H . 53466 1 228 . 1 . 1 54 54 MET C C 13 174.396 0.000 . 1 . . . . . 54 MET C . 53466 1 229 . 1 . 1 54 54 MET CA C 13 53.144 0.000 . 1 . . . . . 54 MET CA . 53466 1 230 . 1 . 1 54 54 MET CB C 13 32.011 0.000 . 1 . . . . . 54 MET CB . 53466 1 231 . 1 . 1 54 54 MET N N 15 124.220 0.012 . 1 . . . . . 54 MET N . 53466 1 232 . 1 . 1 55 55 PRO C C 13 177.099 0.001 . 1 . . . . . 55 PRO C . 53466 1 233 . 1 . 1 55 55 PRO CA C 13 63.213 0.006 . 1 . . . . . 55 PRO CA . 53466 1 234 . 1 . 1 55 55 PRO CB C 13 32.292 0.016 . 1 . . . . . 55 PRO CB . 53466 1 235 . 1 . 1 56 56 GLY H H 1 8.492 0.001 . 1 . . . . . 56 GLY H . 53466 1 236 . 1 . 1 56 56 GLY C C 13 172.017 0.004 . 1 . . . . . 56 GLY C . 53466 1 237 . 1 . 1 56 56 GLY CA C 13 44.468 0.000 . 1 . . . . . 56 GLY CA . 53466 1 238 . 1 . 1 56 56 GLY N N 15 109.910 0.015 . 1 . . . . . 56 GLY N . 53466 1 239 . 1 . 1 57 57 PRO C C 13 177.355 0.005 . 1 . . . . . 57 PRO C . 53466 1 240 . 1 . 1 57 57 PRO CA C 13 63.236 0.008 . 1 . . . . . 57 PRO CA . 53466 1 241 . 1 . 1 57 57 PRO CB C 13 32.097 0.003 . 1 . . . . . 57 PRO CB . 53466 1 242 . 1 . 1 58 58 GLU H H 1 8.829 0.001 . 1 . . . . . 58 GLU H . 53466 1 243 . 1 . 1 58 58 GLU C C 13 176.643 0.010 . 1 . . . . . 58 GLU C . 53466 1 244 . 1 . 1 58 58 GLU CA C 13 56.867 0.036 . 1 . . . . . 58 GLU CA . 53466 1 245 . 1 . 1 58 58 GLU CB C 13 29.713 0.090 . 1 . . . . . 58 GLU CB . 53466 1 246 . 1 . 1 58 58 GLU N N 15 121.264 0.011 . 1 . . . . . 58 GLU N . 53466 1 247 . 1 . 1 59 59 GLN H H 1 8.430 0.001 . 1 . . . . . 59 GLN H . 53466 1 248 . 1 . 1 59 59 GLN C C 13 175.458 0.004 . 1 . . . . . 59 GLN C . 53466 1 249 . 1 . 1 59 59 GLN CA C 13 55.513 0.023 . 1 . . . . . 59 GLN CA . 53466 1 250 . 1 . 1 59 59 GLN N N 15 121.800 0.014 . 1 . . . . . 59 GLN N . 53466 1 251 . 1 . 1 60 60 ALA H H 1 8.435 0.001 . 1 . . . . . 60 ALA H . 53466 1 252 . 1 . 1 60 60 ALA C C 13 177.138 0.002 . 1 . . . . . 60 ALA C . 53466 1 253 . 1 . 1 60 60 ALA CA C 13 52.190 0.033 . 1 . . . . . 60 ALA CA . 53466 1 254 . 1 . 1 60 60 ALA CB C 13 19.289 0.017 . 1 . . . . . 60 ALA CB . 53466 1 255 . 1 . 1 60 60 ALA N N 15 126.090 0.027 . 1 . . . . . 60 ALA N . 53466 1 256 . 1 . 1 61 61 ALA H H 1 8.480 0.001 . 1 . . . . . 61 ALA H . 53466 1 257 . 1 . 1 61 61 ALA C C 13 175.569 0.000 . 1 . . . . . 61 ALA C . 53466 1 258 . 1 . 1 61 61 ALA CA C 13 50.429 0.000 . 1 . . . . . 61 ALA CA . 53466 1 259 . 1 . 1 61 61 ALA CB C 13 17.864 0.000 . 1 . . . . . 61 ALA CB . 53466 1 260 . 1 . 1 61 61 ALA N N 15 125.368 0.027 . 1 . . . . . 61 ALA N . 53466 1 261 . 1 . 1 62 62 PRO C C 13 176.944 0.017 . 1 . . . . . 62 PRO C . 53466 1 262 . 1 . 1 62 62 PRO CA C 13 63.052 0.013 . 1 . . . . . 62 PRO CA . 53466 1 263 . 1 . 1 62 62 PRO CB C 13 32.212 0.012 . 1 . . . . . 62 PRO CB . 53466 1 264 . 1 . 1 63 63 GLN H H 1 8.632 0.004 . 1 . . . . . 63 GLN H . 53466 1 265 . 1 . 1 63 63 GLN C C 13 175.670 0.014 . 1 . . . . . 63 GLN C . 53466 1 266 . 1 . 1 63 63 GLN CA C 13 55.444 0.020 . 1 . . . . . 63 GLN CA . 53466 1 267 . 1 . 1 63 63 GLN CB C 13 29.698 0.016 . 1 . . . . . 63 GLN CB . 53466 1 268 . 1 . 1 63 63 GLN N N 15 121.196 0.003 . 1 . . . . . 63 GLN N . 53466 1 269 . 1 . 1 64 64 ALA H H 1 8.528 0.002 . 1 . . . . . 64 ALA H . 53466 1 270 . 1 . 1 64 64 ALA C C 13 177.202 0.004 . 1 . . . . . 64 ALA C . 53466 1 271 . 1 . 1 64 64 ALA CA C 13 52.287 0.025 . 1 . . . . . 64 ALA CA . 53466 1 272 . 1 . 1 64 64 ALA CB C 13 19.277 0.049 . 1 . . . . . 64 ALA CB . 53466 1 273 . 1 . 1 64 64 ALA N N 15 126.172 0.018 . 1 . . . . . 64 ALA N . 53466 1 274 . 1 . 1 65 65 ASP H H 1 8.567 0.001 . 1 . . . . . 65 ASP H . 53466 1 275 . 1 . 1 65 65 ASP C C 13 175.444 0.000 . 1 . . . . . 65 ASP C . 53466 1 276 . 1 . 1 65 65 ASP CA C 13 51.858 0.000 . 1 . . . . . 65 ASP CA . 53466 1 277 . 1 . 1 65 65 ASP CB C 13 41.383 0.000 . 1 . . . . . 65 ASP CB . 53466 1 278 . 1 . 1 65 65 ASP N N 15 121.677 0.011 . 1 . . . . . 65 ASP N . 53466 1 279 . 1 . 1 66 66 PRO C C 13 177.098 0.012 . 1 . . . . . 66 PRO C . 53466 1 280 . 1 . 1 66 66 PRO CA C 13 63.946 0.048 . 1 . . . . . 66 PRO CA . 53466 1 281 . 1 . 1 66 66 PRO CB C 13 32.254 0.025 . 1 . . . . . 66 PRO CB . 53466 1 282 . 1 . 1 67 67 HIS H H 1 8.439 0.003 . 1 . . . . . 67 HIS H . 53466 1 283 . 1 . 1 67 67 HIS C C 13 175.467 0.032 . 1 . . . . . 67 HIS C . 53466 1 284 . 1 . 1 67 67 HIS CA C 13 55.543 0.096 . 1 . . . . . 67 HIS CA . 53466 1 285 . 1 . 1 67 67 HIS CB C 13 29.860 0.031 . 1 . . . . . 67 HIS CB . 53466 1 286 . 1 . 1 67 67 HIS N N 15 118.328 0.041 . 1 . . . . . 67 HIS N . 53466 1 287 . 1 . 1 68 68 ALA H H 1 7.868 0.001 . 1 . . . . . 68 ALA H . 53466 1 288 . 1 . 1 68 68 ALA C C 13 178.276 0.020 . 1 . . . . . 68 ALA C . 53466 1 289 . 1 . 1 68 68 ALA CA C 13 52.912 0.000 . 1 . . . . . 68 ALA CA . 53466 1 290 . 1 . 1 68 68 ALA CB C 13 19.287 0.036 . 1 . . . . . 68 ALA CB . 53466 1 291 . 1 . 1 68 68 ALA N N 15 124.070 0.008 . 1 . . . . . 68 ALA N . 53466 1 292 . 1 . 1 69 69 GLY C C 13 174.114 0.068 . 1 . . . . . 69 GLY C . 53466 1 293 . 1 . 1 69 69 GLY CA C 13 45.500 0.097 . 1 . . . . . 69 GLY CA . 53466 1 294 . 1 . 1 69 69 GLY N N 15 107.970 0.021 . 1 . . . . . 69 GLY N . 53466 1 295 . 1 . 1 70 70 HIS H H 1 8.161 0.003 . 1 . . . . . 70 HIS H . 53466 1 296 . 1 . 1 70 70 HIS C C 13 175.415 0.015 . 1 . . . . . 70 HIS C . 53466 1 297 . 1 . 1 70 70 HIS CA C 13 56.420 0.043 . 1 . . . . . 70 HIS CA . 53466 1 298 . 1 . 1 70 70 HIS CB C 13 30.747 0.083 . 1 . . . . . 70 HIS CB . 53466 1 299 . 1 . 1 70 70 HIS N N 15 119.545 0.042 . 1 . . . . . 70 HIS N . 53466 1 300 . 1 . 1 71 71 HIS H H 1 8.331 0.005 . 1 . . . . . 71 HIS H . 53466 1 301 . 1 . 1 71 71 HIS C C 13 175.401 0.012 . 1 . . . . . 71 HIS C . 53466 1 302 . 1 . 1 71 71 HIS CA C 13 56.377 0.000 . 1 . . . . . 71 HIS CA . 53466 1 303 . 1 . 1 71 71 HIS CB C 13 30.642 0.039 . 1 . . . . . 71 HIS CB . 53466 1 304 . 1 . 1 71 71 HIS N N 15 120.832 0.052 . 1 . . . . . 71 HIS N . 53466 1 305 . 1 . 1 72 72 MET H H 1 8.400 0.002 . 1 . . . . . 72 MET H . 53466 1 306 . 1 . 1 72 72 MET C C 13 175.798 0.009 . 1 . . . . . 72 MET C . 53466 1 307 . 1 . 1 72 72 MET CA C 13 55.368 0.047 . 1 . . . . . 72 MET CA . 53466 1 308 . 1 . 1 72 72 MET CB C 13 32.587 0.029 . 1 . . . . . 72 MET CB . 53466 1 309 . 1 . 1 72 72 MET N N 15 121.487 0.029 . 1 . . . . . 72 MET N . 53466 1 310 . 1 . 1 73 73 HIS H H 1 8.407 0.002 . 1 . . . . . 73 HIS H . 53466 1 311 . 1 . 1 73 73 HIS C C 13 175.019 0.013 . 1 . . . . . 73 HIS C . 53466 1 312 . 1 . 1 73 73 HIS CA C 13 56.262 0.000 . 1 . . . . . 73 HIS CA . 53466 1 313 . 1 . 1 73 73 HIS CB C 13 30.858 0.062 . 1 . . . . . 73 HIS CB . 53466 1 314 . 1 . 1 73 73 HIS N N 15 120.976 0.068 . 1 . . . . . 73 HIS N . 53466 1 315 . 1 . 1 74 74 HIS H H 1 8.254 0.003 . 1 . . . . . 74 HIS H . 53466 1 316 . 1 . 1 74 74 HIS C C 13 174.412 0.019 . 1 . . . . . 74 HIS C . 53466 1 317 . 1 . 1 74 74 HIS CA C 13 55.864 0.015 . 1 . . . . . 74 HIS CA . 53466 1 318 . 1 . 1 74 74 HIS CB C 13 30.876 0.028 . 1 . . . . . 74 HIS CB . 53466 1 319 . 1 . 1 74 74 HIS N N 15 121.424 0.008 . 1 . . . . . 74 HIS N . 53466 1 320 . 1 . 1 75 75 ALA H H 1 8.433 0.002 . 1 . . . . . 75 ALA H . 53466 1 321 . 1 . 1 75 75 ALA C C 13 174.734 0.000 . 1 . . . . . 75 ALA C . 53466 1 322 . 1 . 1 75 75 ALA CA C 13 50.435 0.000 . 1 . . . . . 75 ALA CA . 53466 1 323 . 1 . 1 75 75 ALA CB C 13 18.143 0.000 . 1 . . . . . 75 ALA CB . 53466 1 324 . 1 . 1 75 75 ALA N N 15 127.200 0.008 . 1 . . . . . 75 ALA N . 53466 1 325 . 1 . 1 78 78 PRO C C 13 176.737 0.008 . 1 . . . . . 78 PRO C . 53466 1 326 . 1 . 1 78 78 PRO CA C 13 62.624 0.000 . 1 . . . . . 78 PRO CA . 53466 1 327 . 1 . 1 78 78 PRO CB C 13 32.028 0.010 . 1 . . . . . 78 PRO CB . 53466 1 328 . 1 . 1 79 79 ILE H H 1 8.379 0.003 . 1 . . . . . 79 ILE H . 53466 1 329 . 1 . 1 79 79 ILE C C 13 174.996 0.000 . 1 . . . . . 79 ILE C . 53466 1 330 . 1 . 1 79 79 ILE CA C 13 58.774 0.000 . 1 . . . . . 79 ILE CA . 53466 1 331 . 1 . 1 79 79 ILE CB C 13 38.478 0.000 . 1 . . . . . 79 ILE CB . 53466 1 332 . 1 . 1 79 79 ILE N N 15 122.847 0.037 . 1 . . . . . 79 ILE N . 53466 1 333 . 1 . 1 80 80 PRO C C 13 177.088 0.007 . 1 . . . . . 80 PRO C . 53466 1 334 . 1 . 1 80 80 PRO CA C 13 63.298 0.000 . 1 . . . . . 80 PRO CA . 53466 1 335 . 1 . 1 80 80 PRO CB C 13 32.272 0.000 . 1 . . . . . 80 PRO CB . 53466 1 336 . 1 . 1 81 81 THR H H 1 8.364 0.003 . 1 . . . . . 81 THR H . 53466 1 337 . 1 . 1 81 81 THR C C 13 174.316 0.006 . 1 . . . . . 81 THR C . 53466 1 338 . 1 . 1 81 81 THR CA C 13 62.093 0.010 . 1 . . . . . 81 THR CA . 53466 1 339 . 1 . 1 81 81 THR CB C 13 69.778 0.019 . 1 . . . . . 81 THR CB . 53466 1 340 . 1 . 1 81 81 THR N N 15 114.579 0.025 . 1 . . . . . 81 THR N . 53466 1 341 . 1 . 1 82 82 ASP H H 1 8.415 0.002 . 1 . . . . . 82 ASP H . 53466 1 342 . 1 . 1 82 82 ASP C C 13 176.210 0.007 . 1 . . . . . 82 ASP C . 53466 1 343 . 1 . 1 82 82 ASP CA C 13 53.928 0.004 . 1 . . . . . 82 ASP CA . 53466 1 344 . 1 . 1 82 82 ASP CB C 13 40.974 0.012 . 1 . . . . . 82 ASP CB . 53466 1 345 . 1 . 1 82 82 ASP N N 15 122.694 0.024 . 1 . . . . . 82 ASP N . 53466 1 346 . 1 . 1 83 83 HIS H H 1 8.381 0.003 . 1 . . . . . 83 HIS H . 53466 1 347 . 1 . 1 83 83 HIS C C 13 175.602 0.016 . 1 . . . . . 83 HIS C . 53466 1 348 . 1 . 1 83 83 HIS CA C 13 56.725 0.003 . 1 . . . . . 83 HIS CA . 53466 1 349 . 1 . 1 83 83 HIS CB C 13 30.240 0.036 . 1 . . . . . 83 HIS CB . 53466 1 350 . 1 . 1 83 83 HIS N N 15 120.870 0.030 . 1 . . . . . 83 HIS N . 53466 1 351 . 1 . 1 84 84 ALA H H 1 8.323 0.001 . 1 . . . . . 84 ALA H . 53466 1 352 . 1 . 1 84 84 ALA C C 13 177.988 0.009 . 1 . . . . . 84 ALA C . 53466 1 353 . 1 . 1 84 84 ALA CA C 13 53.029 0.015 . 1 . . . . . 84 ALA CA . 53466 1 354 . 1 . 1 84 84 ALA CB C 13 18.899 0.046 . 1 . . . . . 84 ALA CB . 53466 1 355 . 1 . 1 84 84 ALA N N 15 124.604 0.025 . 1 . . . . . 84 ALA N . 53466 1 356 . 1 . 1 85 85 ALA H H 1 8.240 0.001 . 1 . . . . . 85 ALA H . 53466 1 357 . 1 . 1 85 85 ALA C C 13 178.287 0.010 . 1 . . . . . 85 ALA C . 53466 1 358 . 1 . 1 85 85 ALA CA C 13 52.982 0.018 . 1 . . . . . 85 ALA CA . 53466 1 359 . 1 . 1 85 85 ALA CB C 13 19.022 0.020 . 1 . . . . . 85 ALA CB . 53466 1 360 . 1 . 1 85 85 ALA N N 15 122.613 0.011 . 1 . . . . . 85 ALA N . 53466 1 361 . 1 . 1 86 86 GLU H H 1 8.318 0.001 . 1 . . . . . 86 GLU H . 53466 1 362 . 1 . 1 86 86 GLU C C 13 176.752 0.006 . 1 . . . . . 86 GLU C . 53466 1 363 . 1 . 1 86 86 GLU CA C 13 56.936 0.022 . 1 . . . . . 86 GLU CA . 53466 1 364 . 1 . 1 86 86 GLU CB C 13 29.918 0.009 . 1 . . . . . 86 GLU CB . 53466 1 365 . 1 . 1 86 86 GLU N N 15 119.364 0.020 . 1 . . . . . 86 GLU N . 53466 1 366 . 1 . 1 87 87 ARG H H 1 8.156 0.001 . 1 . . . . . 87 ARG H . 53466 1 367 . 1 . 1 87 87 ARG C C 13 175.787 0.012 . 1 . . . . . 87 ARG C . 53466 1 368 . 1 . 1 87 87 ARG CA C 13 56.304 0.119 . 1 . . . . . 87 ARG CA . 53466 1 369 . 1 . 1 87 87 ARG CB C 13 30.663 0.004 . 1 . . . . . 87 ARG CB . 53466 1 370 . 1 . 1 87 87 ARG N N 15 121.061 0.024 . 1 . . . . . 87 ARG N . 53466 1 371 . 1 . 1 88 88 PHE H H 1 8.154 0.001 . 1 . . . . . 88 PHE H . 53466 1 372 . 1 . 1 88 88 PHE C C 13 175.219 0.029 . 1 . . . . . 88 PHE C . 53466 1 373 . 1 . 1 88 88 PHE CA C 13 57.658 0.000 . 1 . . . . . 88 PHE CA . 53466 1 374 . 1 . 1 88 88 PHE CB C 13 39.742 0.000 . 1 . . . . . 88 PHE CB . 53466 1 375 . 1 . 1 88 88 PHE N N 15 120.340 0.010 . 1 . . . . . 88 PHE N . 53466 1 376 . 1 . 1 89 89 TYR H H 1 8.131 0.001 . 1 . . . . . 89 TYR H . 53466 1 377 . 1 . 1 89 89 TYR C C 13 175.014 0.013 . 1 . . . . . 89 TYR C . 53466 1 378 . 1 . 1 89 89 TYR CA C 13 57.239 0.190 . 1 . . . . . 89 TYR CA . 53466 1 379 . 1 . 1 89 89 TYR CB C 13 39.350 0.037 . 1 . . . . . 89 TYR CB . 53466 1 380 . 1 . 1 89 89 TYR N N 15 121.727 0.013 . 1 . . . . . 89 TYR N . 53466 1 381 . 1 . 1 90 90 SER H H 1 8.281 0.002 . 1 . . . . . 90 SER H . 53466 1 382 . 1 . 1 90 90 SER C C 13 172.874 0.000 . 1 . . . . . 90 SER C . 53466 1 383 . 1 . 1 90 90 SER CA C 13 56.213 0.000 . 1 . . . . . 90 SER CA . 53466 1 384 . 1 . 1 90 90 SER CB C 13 63.173 0.000 . 1 . . . . . 90 SER CB . 53466 1 385 . 1 . 1 90 90 SER N N 15 119.186 0.035 . 1 . . . . . 90 SER N . 53466 1 386 . 1 . 1 91 91 PRO C C 13 178.210 0.055 . 1 . . . . . 91 PRO C . 53466 1 387 . 1 . 1 91 91 PRO CA C 13 64.662 0.000 . 1 . . . . . 91 PRO CA . 53466 1 388 . 1 . 1 91 91 PRO CB C 13 32.207 0.000 . 1 . . . . . 91 PRO CB . 53466 1 389 . 1 . 1 92 92 ALA H H 1 8.372 0.001 . 1 . . . . . 92 ALA H . 53466 1 390 . 1 . 1 92 92 ALA C C 13 179.812 0.014 . 1 . . . . . 92 ALA C . 53466 1 391 . 1 . 1 92 92 ALA CA C 13 54.128 0.036 . 1 . . . . . 92 ALA CA . 53466 1 392 . 1 . 1 92 92 ALA CB C 13 18.719 0.058 . 1 . . . . . 92 ALA CB . 53466 1 393 . 1 . 1 92 92 ALA N N 15 121.676 0.030 . 1 . . . . . 92 ALA N . 53466 1 394 . 1 . 1 93 93 VAL H H 1 7.875 0.003 . 1 . . . . . 93 VAL H . 53466 1 395 . 1 . 1 93 93 VAL C C 13 178.187 0.000 . 1 . . . . . 93 VAL C . 53466 1 396 . 1 . 1 93 93 VAL CA C 13 64.552 0.000 . 1 . . . . . 93 VAL CA . 53466 1 397 . 1 . 1 93 93 VAL CB C 13 32.296 0.000 . 1 . . . . . 93 VAL CB . 53466 1 398 . 1 . 1 93 93 VAL N N 15 121.121 0.035 . 1 . . . . . 93 VAL N . 53466 1 399 . 1 . 1 94 94 MET C C 13 177.913 0.027 . 1 . . . . . 94 MET C . 53466 1 400 . 1 . 1 94 94 MET CA C 13 56.993 0.000 . 1 . . . . . 94 MET CA . 53466 1 401 . 1 . 1 94 94 MET CB C 13 32.039 0.000 . 1 . . . . . 94 MET CB . 53466 1 402 . 1 . 1 95 95 ALA H H 1 8.409 0.001 . 1 . . . . . 95 ALA H . 53466 1 403 . 1 . 1 95 95 ALA C C 13 179.615 0.002 . 1 . . . . . 95 ALA C . 53466 1 404 . 1 . 1 95 95 ALA CA C 13 54.272 0.060 . 1 . . . . . 95 ALA CA . 53466 1 405 . 1 . 1 95 95 ALA CB C 13 18.321 0.051 . 1 . . . . . 95 ALA CB . 53466 1 406 . 1 . 1 95 95 ALA N N 15 123.536 0.060 . 1 . . . . . 95 ALA N . 53466 1 407 . 1 . 1 96 96 ALA H H 1 8.092 0.001 . 1 . . . . . 96 ALA H . 53466 1 408 . 1 . 1 96 96 ALA C C 13 179.328 0.017 . 1 . . . . . 96 ALA C . 53466 1 409 . 1 . 1 96 96 ALA CA C 13 53.989 0.013 . 1 . . . . . 96 ALA CA . 53466 1 410 . 1 . 1 96 96 ALA CB C 13 18.289 0.035 . 1 . . . . . 96 ALA CB . 53466 1 411 . 1 . 1 96 96 ALA N N 15 122.584 0.023 . 1 . . . . . 96 ALA N . 53466 1 412 . 1 . 1 97 97 ALA H H 1 8.127 0.002 . 1 . . . . . 97 ALA H . 53466 1 413 . 1 . 1 97 97 ALA C C 13 179.643 0.011 . 1 . . . . . 97 ALA C . 53466 1 414 . 1 . 1 97 97 ALA CA C 13 53.967 0.016 . 1 . . . . . 97 ALA CA . 53466 1 415 . 1 . 1 97 97 ALA CB C 13 18.375 0.054 . 1 . . . . . 97 ALA CB . 53466 1 416 . 1 . 1 97 97 ALA N N 15 122.548 0.031 . 1 . . . . . 97 ALA N . 53466 1 417 . 1 . 1 98 98 ARG H H 1 8.154 0.002 . 1 . . . . . 98 ARG H . 53466 1 418 . 1 . 1 98 98 ARG C C 13 177.663 0.012 . 1 . . . . . 98 ARG C . 53466 1 419 . 1 . 1 98 98 ARG CA C 13 58.025 0.097 . 1 . . . . . 98 ARG CA . 53466 1 420 . 1 . 1 98 98 ARG CB C 13 30.449 0.031 . 1 . . . . . 98 ARG CB . 53466 1 421 . 1 . 1 98 98 ARG N N 15 119.594 0.075 . 1 . . . . . 98 ARG N . 53466 1 422 . 1 . 1 99 99 ALA H H 1 8.134 0.002 . 1 . . . . . 99 ALA H . 53466 1 423 . 1 . 1 99 99 ALA C C 13 179.289 0.011 . 1 . . . . . 99 ALA C . 53466 1 424 . 1 . 1 99 99 ALA CA C 13 53.980 0.047 . 1 . . . . . 99 ALA CA . 53466 1 425 . 1 . 1 99 99 ALA CB C 13 18.295 0.046 . 1 . . . . . 99 ALA CB . 53466 1 426 . 1 . 1 99 99 ALA N N 15 122.792 0.030 . 1 . . . . . 99 ALA N . 53466 1 427 . 1 . 1 100 100 GLN H H 1 8.078 0.003 . 1 . . . . . 100 GLN H . 53466 1 428 . 1 . 1 100 100 GLN C C 13 177.049 0.017 . 1 . . . . . 100 GLN C . 53466 1 429 . 1 . 1 100 100 GLN CA C 13 57.084 0.006 . 1 . . . . . 100 GLN CA . 53466 1 430 . 1 . 1 100 100 GLN CB C 13 28.630 0.001 . 1 . . . . . 100 GLN CB . 53466 1 431 . 1 . 1 100 100 GLN N N 15 118.653 0.096 . 1 . . . . . 100 GLN N . 53466 1 432 . 1 . 1 101 101 LEU H H 1 8.011 0.002 . 1 . . . . . 101 LEU H . 53466 1 433 . 1 . 1 101 101 LEU C C 13 178.381 0.021 . 1 . . . . . 101 LEU C . 53466 1 434 . 1 . 1 101 101 LEU CA C 13 56.367 0.040 . 1 . . . . . 101 LEU CA . 53466 1 435 . 1 . 1 101 101 LEU CB C 13 42.157 0.005 . 1 . . . . . 101 LEU CB . 53466 1 436 . 1 . 1 101 101 LEU N N 15 121.618 0.021 . 1 . . . . . 101 LEU N . 53466 1 437 . 1 . 1 102 102 MET H H 1 8.178 0.002 . 1 . . . . . 102 MET H . 53466 1 438 . 1 . 1 102 102 MET C C 13 177.232 0.008 . 1 . . . . . 102 MET C . 53466 1 439 . 1 . 1 102 102 MET CA C 13 56.169 0.000 . 1 . . . . . 102 MET CA . 53466 1 440 . 1 . 1 102 102 MET CB C 13 32.461 0.072 . 1 . . . . . 102 MET CB . 53466 1 441 . 1 . 1 102 102 MET N N 15 119.045 0.028 . 1 . . . . . 102 MET N . 53466 1 442 . 1 . 1 103 103 LYS H H 1 8.102 0.001 . 1 . . . . . 103 LYS H . 53466 1 443 . 1 . 1 103 103 LYS C C 13 177.336 0.062 . 1 . . . . . 103 LYS C . 53466 1 444 . 1 . 1 103 103 LYS CA C 13 57.230 0.077 . 1 . . . . . 103 LYS CA . 53466 1 445 . 1 . 1 103 103 LYS CB C 13 32.762 0.026 . 1 . . . . . 103 LYS CB . 53466 1 446 . 1 . 1 103 103 LYS N N 15 121.684 0.020 . 1 . . . . . 103 LYS N . 53466 1 447 . 1 . 1 104 104 GLU H H 1 8.389 0.002 . 1 . . . . . 104 GLU H . 53466 1 448 . 1 . 1 104 104 GLU C C 13 176.873 0.009 . 1 . . . . . 104 GLU C . 53466 1 449 . 1 . 1 104 104 GLU CA C 13 57.089 0.000 . 1 . . . . . 104 GLU CA . 53466 1 450 . 1 . 1 104 104 GLU CB C 13 30.048 0.042 . 1 . . . . . 104 GLU CB . 53466 1 451 . 1 . 1 104 104 GLU N N 15 120.877 0.028 . 1 . . . . . 104 GLU N . 53466 1 452 . 1 . 1 105 105 HIS H H 1 8.372 0.002 . 1 . . . . . 105 HIS H . 53466 1 453 . 1 . 1 105 105 HIS C C 13 176.288 0.018 . 1 . . . . . 105 HIS C . 53466 1 454 . 1 . 1 105 105 HIS CA C 13 56.597 0.058 . 1 . . . . . 105 HIS CA . 53466 1 455 . 1 . 1 105 105 HIS CB C 13 30.634 0.021 . 1 . . . . . 105 HIS CB . 53466 1 456 . 1 . 1 105 105 HIS N N 15 119.633 0.032 . 1 . . . . . 105 HIS N . 53466 1 457 . 1 . 1 106 106 GLY H H 1 8.414 0.002 . 1 . . . . . 106 GLY H . 53466 1 458 . 1 . 1 106 106 GLY C C 13 174.862 0.049 . 1 . . . . . 106 GLY C . 53466 1 459 . 1 . 1 106 106 GLY CA C 13 45.461 0.076 . 1 . . . . . 106 GLY CA . 53466 1 460 . 1 . 1 106 106 GLY N N 15 110.045 0.027 . 1 . . . . . 106 GLY N . 53466 1 461 . 1 . 1 107 107 GLY H H 1 8.473 0.005 . 1 . . . . . 107 GLY H . 53466 1 462 . 1 . 1 107 107 GLY C C 13 174.786 0.008 . 1 . . . . . 107 GLY C . 53466 1 463 . 1 . 1 107 107 GLY CA C 13 45.268 0.044 . 1 . . . . . 107 GLY CA . 53466 1 464 . 1 . 1 107 107 GLY N N 15 108.958 0.016 . 1 . . . . . 107 GLY N . 53466 1 465 . 1 . 1 108 108 GLY H H 1 8.472 0.003 . 1 . . . . . 108 GLY H . 53466 1 466 . 1 . 1 108 108 GLY C C 13 174.251 0.005 . 1 . . . . . 108 GLY C . 53466 1 467 . 1 . 1 108 108 GLY CA C 13 45.166 0.012 . 1 . . . . . 108 GLY CA . 53466 1 468 . 1 . 1 108 108 GLY N N 15 108.978 0.025 . 1 . . . . . 108 GLY N . 53466 1 469 . 1 . 1 109 109 THR H H 1 8.215 0.001 . 1 . . . . . 109 THR H . 53466 1 470 . 1 . 1 109 109 THR C C 13 173.659 0.009 . 1 . . . . . 109 THR C . 53466 1 471 . 1 . 1 109 109 THR CA C 13 61.616 0.018 . 1 . . . . . 109 THR CA . 53466 1 472 . 1 . 1 109 109 THR CB C 13 70.091 0.007 . 1 . . . . . 109 THR CB . 53466 1 473 . 1 . 1 109 109 THR N N 15 113.805 0.014 . 1 . . . . . 109 THR N . 53466 1 474 . 1 . 1 110 110 ALA H H 1 8.179 0.001 . 1 . . . . . 110 ALA H . 53466 1 475 . 1 . 1 110 110 ALA C C 13 182.692 0.000 . 1 . . . . . 110 ALA C . 53466 1 476 . 1 . 1 110 110 ALA CA C 13 54.008 0.000 . 1 . . . . . 110 ALA CA . 53466 1 477 . 1 . 1 110 110 ALA CB C 13 19.975 0.000 . 1 . . . . . 110 ALA CB . 53466 1 478 . 1 . 1 110 110 ALA N N 15 132.213 0.009 . 1 . . . . . 110 ALA N . 53466 1 stop_ save_