data_50421 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50421 _Entry.Title ; Detection of key sites of dimer dissociation and unfolding initiation during activation of acid-stress chaperone HdeA at low pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-31 _Entry.Accession_date 2020-07-31 _Entry.Last_release_date 2020-08-10 _Entry.Original_release_date 2020-08-10 _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 'backbone and some side chain chemical shift assignments and dynamics data' _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 Marlyn Widjaja . A. . . 50421 2 Jafaeth Gomez . S. . . 50421 3 Jonathon Benson . M. . . 50421 4 Karin Crowhurst . A. . . 50421 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'California State University Northridge' . 50421 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 5 50421 heteronucl_T1_relaxation 5 50421 heteronucl_T2_relaxation 5 50421 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 663 50421 '15N chemical shifts' 250 50421 '1H chemical shifts' 400 50421 'T1 relaxation values' 322 50421 'T2 relaxation values' 322 50421 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 . . 2021-01-30 2020-07-31 update author 'update entry citation, and T1, T2 data-sets' 50421 1 . . 2020-11-02 2020-07-31 original author 'original release' 50421 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50437 'chemical shift assignments of HdeA, C18S C66S muttant' 50421 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50421 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33253897 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Detection of key sites of dimer dissociation and unfolding initiation during activation of acid-stress chaperone HdeA at low pH ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Proteins Proteom.' _Citation.Journal_name_full . _Citation.Journal_volume 1869 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-4200 _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 140576 _Citation.Page_last 140576 _Citation.Year 2021 _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 Marlyn Widjaja M. A. . . 50421 1 2 Jafaeth Gomez J. S. . . 50421 1 3 Jonathon Benson J. M. . . 50421 1 4 Karin Crowhurst K. A. . . 50421 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50421 _Assembly.ID 1 _Assembly.Name 'Folded state of HdeA dimer and unfolded state of HdeA monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 19500 _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 'HdeA dimer, chain 1, folded state' 1 $entity_1 . . yes native yes no . . . 50421 1 2 'HdeA dimer, chain 2, folded state' 1 $entity_1 . . yes native yes no . . . 50421 1 3 'HdeA monomer, conformer 1, unfolded state' 1 $entity_1 . . yes native yes no . . . 50421 1 4 'HdeA monomer, conformer 2, unfolded state' 1 $entity_1 . . yes native yes no . . . 50421 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 66 66 SG . . . . . . . . . . . . 50421 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50421 _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 ; ADAQKAADNKKPVNSWTCED FLAVDESFQPTAVGFAEALN NKDKPEDAVLDVQGIATVTP AIVQACTQDKQANFKDKVKG EWDKIKKDM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This is the sequence of the periplasmic protein (after removal of signal sequence)' _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Acid stress chaperone' 50421 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 . ALA . 50421 1 2 . ASP . 50421 1 3 . ALA . 50421 1 4 . GLN . 50421 1 5 . LYS . 50421 1 6 . ALA . 50421 1 7 . ALA . 50421 1 8 . ASP . 50421 1 9 . ASN . 50421 1 10 . LYS . 50421 1 11 . LYS . 50421 1 12 . PRO . 50421 1 13 . VAL . 50421 1 14 . ASN . 50421 1 15 . SER . 50421 1 16 . TRP . 50421 1 17 . THR . 50421 1 18 . CYS . 50421 1 19 . GLU . 50421 1 20 . ASP . 50421 1 21 . PHE . 50421 1 22 . LEU . 50421 1 23 . ALA . 50421 1 24 . VAL . 50421 1 25 . ASP . 50421 1 26 . GLU . 50421 1 27 . SER . 50421 1 28 . PHE . 50421 1 29 . GLN . 50421 1 30 . PRO . 50421 1 31 . THR . 50421 1 32 . ALA . 50421 1 33 . VAL . 50421 1 34 . GLY . 50421 1 35 . PHE . 50421 1 36 . ALA . 50421 1 37 . GLU . 50421 1 38 . ALA . 50421 1 39 . LEU . 50421 1 40 . ASN . 50421 1 41 . ASN . 50421 1 42 . LYS . 50421 1 43 . ASP . 50421 1 44 . LYS . 50421 1 45 . PRO . 50421 1 46 . GLU . 50421 1 47 . ASP . 50421 1 48 . ALA . 50421 1 49 . VAL . 50421 1 50 . LEU . 50421 1 51 . ASP . 50421 1 52 . VAL . 50421 1 53 . GLN . 50421 1 54 . GLY . 50421 1 55 . ILE . 50421 1 56 . ALA . 50421 1 57 . THR . 50421 1 58 . VAL . 50421 1 59 . THR . 50421 1 60 . PRO . 50421 1 61 . ALA . 50421 1 62 . ILE . 50421 1 63 . VAL . 50421 1 64 . GLN . 50421 1 65 . ALA . 50421 1 66 . CYS . 50421 1 67 . THR . 50421 1 68 . GLN . 50421 1 69 . ASP . 50421 1 70 . LYS . 50421 1 71 . GLN . 50421 1 72 . ALA . 50421 1 73 . ASN . 50421 1 74 . PHE . 50421 1 75 . LYS . 50421 1 76 . ASP . 50421 1 77 . LYS . 50421 1 78 . VAL . 50421 1 79 . LYS . 50421 1 80 . GLY . 50421 1 81 . GLU . 50421 1 82 . TRP . 50421 1 83 . ASP . 50421 1 84 . LYS . 50421 1 85 . ILE . 50421 1 86 . LYS . 50421 1 87 . LYS . 50421 1 88 . ASP . 50421 1 89 . MET . 50421 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 . ALA 1 1 50421 1 . ASP 2 2 50421 1 . ALA 3 3 50421 1 . GLN 4 4 50421 1 . LYS 5 5 50421 1 . ALA 6 6 50421 1 . ALA 7 7 50421 1 . ASP 8 8 50421 1 . ASN 9 9 50421 1 . LYS 10 10 50421 1 . LYS 11 11 50421 1 . PRO 12 12 50421 1 . VAL 13 13 50421 1 . ASN 14 14 50421 1 . SER 15 15 50421 1 . TRP 16 16 50421 1 . THR 17 17 50421 1 . CYS 18 18 50421 1 . GLU 19 19 50421 1 . ASP 20 20 50421 1 . PHE 21 21 50421 1 . LEU 22 22 50421 1 . ALA 23 23 50421 1 . VAL 24 24 50421 1 . ASP 25 25 50421 1 . GLU 26 26 50421 1 . SER 27 27 50421 1 . PHE 28 28 50421 1 . GLN 29 29 50421 1 . PRO 30 30 50421 1 . THR 31 31 50421 1 . ALA 32 32 50421 1 . VAL 33 33 50421 1 . GLY 34 34 50421 1 . PHE 35 35 50421 1 . ALA 36 36 50421 1 . GLU 37 37 50421 1 . ALA 38 38 50421 1 . LEU 39 39 50421 1 . ASN 40 40 50421 1 . ASN 41 41 50421 1 . LYS 42 42 50421 1 . ASP 43 43 50421 1 . LYS 44 44 50421 1 . PRO 45 45 50421 1 . GLU 46 46 50421 1 . ASP 47 47 50421 1 . ALA 48 48 50421 1 . VAL 49 49 50421 1 . LEU 50 50 50421 1 . ASP 51 51 50421 1 . VAL 52 52 50421 1 . GLN 53 53 50421 1 . GLY 54 54 50421 1 . ILE 55 55 50421 1 . ALA 56 56 50421 1 . THR 57 57 50421 1 . VAL 58 58 50421 1 . THR 59 59 50421 1 . PRO 60 60 50421 1 . ALA 61 61 50421 1 . ILE 62 62 50421 1 . VAL 63 63 50421 1 . GLN 64 64 50421 1 . ALA 65 65 50421 1 . CYS 66 66 50421 1 . THR 67 67 50421 1 . GLN 68 68 50421 1 . ASP 69 69 50421 1 . LYS 70 70 50421 1 . GLN 71 71 50421 1 . ALA 72 72 50421 1 . ASN 73 73 50421 1 . PHE 74 74 50421 1 . LYS 75 75 50421 1 . ASP 76 76 50421 1 . LYS 77 77 50421 1 . VAL 78 78 50421 1 . LYS 79 79 50421 1 . GLY 80 80 50421 1 . GLU 81 81 50421 1 . TRP 82 82 50421 1 . ASP 83 83 50421 1 . LYS 84 84 50421 1 . ILE 85 85 50421 1 . LYS 86 86 50421 1 . LYS 87 87 50421 1 . ASP 88 88 50421 1 . MET 89 89 50421 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 50421 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50421 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 50421 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET21a . . . 50421 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50421 _Sample.ID 1 _Sample.Name 'HdeA - deuterated' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HdeA '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 1.0 0.5 1.5 mM . . . . 50421 1 2 citrate 'natural abundance' . . . . . . 50 . . mM . . . . 50421 1 3 DSS 'natural abundance' . . . . . . 2 . . mM . . . . 50421 1 4 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mM . . . . 50421 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50421 _Sample.ID 2 _Sample.Name 'HdeA - double labeled' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HdeA '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 0.5 1.5 mM . . . . 50421 2 2 citrate 'natural abundance' . . . . . . 50 . . mM . . . . 50421 2 3 DSS 'natural abundance' . . . . . . 2 . . mM . . . . 50421 2 4 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mM . . . . 50421 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50421 _Sample.ID 3 _Sample.Name 'HdeA - methyl labeled' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HdeA '[U-15N; 13C HD-Ile,Leu; HG-Val]' . . 1 $entity_1 . . 1.0 0.5 1.5 mM . . . . 50421 3 2 citrate 'natural abundance' . . . . . . 50 . . mM . . . . 50421 3 3 DSS 'natural abundance' . . . . . . 2 . . mM . . . . 50421 3 4 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mM . . . . 50421 3 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 50421 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pH 2.0' _Sample_condition_list.Details 'Monomeric unfolded HdeA at pH 2.0' 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' 0.05 . M 50421 1 pH 2.0 . pH 50421 1 pressure 1 . atm 50421 1 temperature 298 . K 50421 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50421 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'pH 2.6' _Sample_condition_list.Details 'Dimeric folded HdeA at pH 2.6' 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' 0.05 . M 50421 2 pH 2.6 . pH 50421 2 pressure 1 . atm 50421 2 temperature 298 . K 50421 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 50421 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'pH 2.8' _Sample_condition_list.Details 'Dimeric folded HdeA at pH 2.8' 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' 0.05 . M 50421 3 pH 2.8 . pH 50421 3 pressure 1 . atm 50421 3 temperature 298 . K 50421 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50421 _Software.ID 1 _Software.Type . _Software.Name 'VNMRj 4.1' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50421 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50421 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 2018.037.21.06 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50421 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50421 _Software.ID 3 _Software.Type . _Software.Name NMRViewJ _Software.Version 9.2.0-b2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50421 3 'data analysis' . 50421 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50421 _Software.ID 4 _Software.Type . _Software.Name Shiftcor _Software.Version 1.0 _Software.DOI . _Software.Details ; Haiyan Zhang, Stephen Neal and David Wishart (2003); RefDB: A database of uniformly referenced protein chemical shifts; Journal of Biomolecular NMR, 25: 173-195. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' . 50421 4 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 50421 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Agnes _NMR_spectrometer.Details 'Located at CSU Northridge in California' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50421 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 4 'T1/R1 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 5 'T1/R1 relaxation' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 6 'T1/R1 relaxation' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 7 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 8 'T2/R2 relaxation' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 9 'T2/R2 relaxation' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 13 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 14 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 15 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 16 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 17 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 18 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 19 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 20 '3D CCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 21 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 22 '3D (H)CCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 23 'T1/R1 relaxation' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 24 'T2/R2 relaxation' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 25 'T1/R1 relaxation' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 1 26 'T2/R2 relaxation' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50421 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 50421 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'HdeA at pH 2.0' _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 water protons . . . . ppm 4.772 internal indirect . . . . Shiftcor . 50421 1 H 1 water protons . . . . ppm 4.772 internal direct 1 . . . Shiftcor . 50421 1 N 15 water protons . . . . ppm 4.772 internal indirect . . . . Shiftcor . 50421 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 50421 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name 'HdeA at pH 2.6' _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 water protons . . . . ppm 4.772 internal indirect . . . . Shiftcor . 50421 2 H 1 water protons . . . . ppm 4.772 internal direct 1 . . . Shiftcor . 50421 2 N 15 water protons . . . . ppm 4.772 internal indirect . . . . Shiftcor . 50421 2 stop_ save_ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID 50421 _Chem_shift_reference.ID 3 _Chem_shift_reference.Name 'HdeA at pH 2.8' _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 water protons . . . . ppm 4.772 internal indirect . . . . Shiftcor . 50421 3 H 1 water protons . . . . ppm 4.772 internal direct 1 . . . Shiftcor . 50421 3 N 15 water protons . . . . ppm 4.772 internal indirect . . . . Shiftcor . 50421 3 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 50421 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'HN, N, Ca and Cb shifts at pH 2.0' _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 0.06 _Assigned_chem_shift_list.Chem_shift_13C_err 0.21 _Assigned_chem_shift_list.Chem_shift_15N_err 0.49 _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 Shiftcor _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' . . . 50421 1 13 '3D HNCACB' . . . 50421 1 16 '3D CBCA(CO)NH' . . . 50421 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 4 $software_4 . . 50421 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 1 1 ALA CA C 13 52.711 . . . . . . . . 1 A CA . 50421 1 2 . 1 . 1 1 1 ALA CB C 13 20.085 . . . . . . . . 1 A CB . 50421 1 3 . 1 . 1 2 2 ASP H H 1 8.782 . . . . . . . . 2 D HN . 50421 1 4 . 1 . 1 2 2 ASP CA C 13 53.989 . . . . . . . . 2 D CA . 50421 1 5 . 1 . 1 2 2 ASP CB C 13 39.341 . . . . . . . . 2 D CB . 50421 1 6 . 1 . 1 2 2 ASP N N 15 117.146 . . . . . . . . 2 D N . 50421 1 7 . 1 . 1 3 3 ALA H H 1 8.492 . . . . . . . . 3 A HN . 50421 1 8 . 1 . 1 3 3 ALA CA C 13 53.816 . . . . . . . . 3 A CA . 50421 1 9 . 1 . 1 3 3 ALA CB C 13 19.886 . . . . . . . . 3 A CB . 50421 1 10 . 1 . 1 3 3 ALA N N 15 123.593 . . . . . . . . 3 A N . 50421 1 11 . 1 . 1 4 4 GLN H H 1 8.310 . . . . . . . . 4 Q HN . 50421 1 12 . 1 . 1 4 4 GLN CA C 13 57.150 . . . . . . . . 4 Q CA . 50421 1 13 . 1 . 1 4 4 GLN CB C 13 30.079 . . . . . . . . 4 Q CB . 50421 1 14 . 1 . 1 4 4 GLN N N 15 117.698 . . . . . . . . 4 Q N . 50421 1 15 . 1 . 1 5 5 LYS H H 1 8.256 . . . . . . . . 5 K HN . 50421 1 16 . 1 . 1 5 5 LYS CA C 13 56.824 . . . . . . . . 5 K CA . 50421 1 17 . 1 . 1 5 5 LYS CB C 13 33.676 . . . . . . . . 5 K CB . 50421 1 18 . 1 . 1 5 5 LYS N N 15 120.827 . . . . . . . . 5 K N . 50421 1 19 . 1 . 1 6 6 ALA H H 1 8.278 . . . . . . . . 6 A HN . 50421 1 20 . 1 . 1 6 6 ALA CA C 13 53.400 . . . . . . . . 6 A CA . 50421 1 21 . 1 . 1 6 6 ALA CB C 13 19.988 . . . . . . . . 6 A CB . 50421 1 22 . 1 . 1 6 6 ALA N N 15 123.453 . . . . . . . . 6 A N . 50421 1 23 . 1 . 1 7 7 ALA H H 1 8.265 . . . . . . . . 7 A HN . 50421 1 24 . 1 . 1 7 7 ALA CA C 13 53.676 . . . . . . . . 7 A CA . 50421 1 25 . 1 . 1 7 7 ALA CB C 13 19.941 . . . . . . . . 7 A CB . 50421 1 26 . 1 . 1 7 7 ALA N N 15 121.290 . . . . . . . . 7 A N . 50421 1 27 . 1 . 1 8 8 ASP H H 1 8.344 . . . . . . . . 8 D HN . 50421 1 28 . 1 . 1 8 8 ASP CA C 13 53.676 . . . . . . . . 8 D CA . 50421 1 29 . 1 . 1 8 8 ASP CB C 13 39.349 . . . . . . . . 8 D CB . 50421 1 30 . 1 . 1 8 8 ASP N N 15 116.053 . . . . . . . . 8 D N . 50421 1 31 . 1 . 1 9 9 ASN H H 1 8.295 . . . . . . . . 9 N HN . 50421 1 32 . 1 . 1 9 9 ASN CA C 13 53.934 . . . . . . . . 9 N CA . 50421 1 33 . 1 . 1 9 9 ASN CB C 13 39.418 . . . . . . . . 9 N CB . 50421 1 34 . 1 . 1 9 9 ASN N N 15 117.540 . . . . . . . . 9 N N . 50421 1 35 . 1 . 1 10 10 LYS H H 1 8.109 . . . . . . . . 10 K HN . 50421 1 36 . 1 . 1 10 10 LYS CA C 13 56.945 . . . . . . . . 10 K CA . 50421 1 37 . 1 . 1 10 10 LYS CB C 13 33.792 . . . . . . . . 10 K CB . 50421 1 38 . 1 . 1 10 10 LYS N N 15 119.669 . . . . . . . . 10 K N . 50421 1 39 . 1 . 1 11 11 LYS H H 1 8.258 . . . . . . . . 11 K HN . 50421 1 40 . 1 . 1 11 11 LYS CA C 13 55.057 . . . . . . . . 11 K CA . 50421 1 41 . 1 . 1 11 11 LYS CB C 13 33.263 . . . . . . . . 11 K CB . 50421 1 42 . 1 . 1 11 11 LYS N N 15 122.099 . . . . . . . . 11 K N . 50421 1 43 . 1 . 1 12 12 PRO CA C 13 63.882 . . . . . . . . 12 P CA . 50421 1 44 . 1 . 1 12 12 PRO CB C 13 33.343 . . . . . . . . 12 P CB . 50421 1 45 . 1 . 1 13 13 VAL H H 1 8.218 . . . . . . . . 13 V HN . 50421 1 46 . 1 . 1 13 13 VAL CA C 13 63.321 . . . . . . . . 13 V CA . 50421 1 47 . 1 . 1 13 13 VAL CB C 13 29.943 . . . . . . . . 13 V CB . 50421 1 48 . 1 . 1 13 13 VAL N N 15 118.455 . . . . . . . . 13 V N . 50421 1 49 . 1 . 1 14 14 ASN H H 1 8.401 . . . . . . . . 14 N HN . 50421 1 50 . 1 . 1 14 14 ASN CA C 13 54.097 . . . . . . . . 14 N CA . 50421 1 51 . 1 . 1 14 14 ASN CB C 13 39.875 . . . . . . . . 14 N CB . 50421 1 52 . 1 . 1 14 14 ASN N N 15 119.922 . . . . . . . . 14 N N . 50421 1 53 . 1 . 1 15 15 SER H H 1 8.193 . . . . . . . . 15 S HN . 50421 1 54 . 1 . 1 15 15 SER CA C 13 59.210 . . . . . . . . 15 S CA . 50421 1 55 . 1 . 1 15 15 SER CB C 13 64.493 . . . . . . . . 15 S CB . 50421 1 56 . 1 . 1 15 15 SER N N 15 114.331 . . . . . . . . 15 S N . 50421 1 57 . 1 . 1 16 16 TRP H H 1 8.128 . . . . . . . . 16 W HN . 50421 1 58 . 1 . 1 16 16 TRP CA C 13 58.247 . . . . . . . . 16 W CA . 50421 1 59 . 1 . 1 16 16 TRP CB C 13 30.841 . . . . . . . . 16 W CB . 50421 1 60 . 1 . 1 16 16 TRP N N 15 120.909 . . . . . . . . 16 W N . 50421 1 61 . 1 . 1 17 17 THR H H 1 7.929 . . . . . . . . 17 T HN . 50421 1 62 . 1 . 1 17 17 THR CA C 13 62.288 . . . . . . . . 17 T CA . 50421 1 63 . 1 . 1 17 17 THR CB C 13 71.362 . . . . . . . . 17 T CB . 50421 1 64 . 1 . 1 17 17 THR N N 15 112.963 . . . . . . . . 17 T N . 50421 1 65 . 1 . 1 18 18 CYS H H 1 8.532 . . . . . . . . 18 C HN . 50421 1 66 . 1 . 1 18 18 CYS CA C 13 57.490 . . . . . . . . 18 C CA . 50421 1 67 . 1 . 1 18 18 CYS CB C 13 40.243 . . . . . . . . 18 C CB . 50421 1 68 . 1 . 1 18 18 CYS N N 15 117.594 . . . . . . . . 18 C N . 50421 1 69 . 1 . 1 19 19 GLU H H 1 8.406 . . . . . . . . 19 E HN . 50421 1 70 . 1 . 1 19 19 GLU CA C 13 58.399 . . . . . . . . 19 E CA . 50421 1 71 . 1 . 1 19 19 GLU CB C 13 29.109 . . . . . . . . 19 E CB . 50421 1 72 . 1 . 1 19 19 GLU N N 15 116.641 . . . . . . . . 19 E N . 50421 1 73 . 1 . 1 20 20 ASP H H 1 8.073 . . . . . . . . 20 D HN . 50421 1 74 . 1 . 1 20 20 ASP CA C 13 54.763 . . . . . . . . 20 D CA . 50421 1 75 . 1 . 1 20 20 ASP CB C 13 38.671 . . . . . . . . 20 D CB . 50421 1 76 . 1 . 1 20 20 ASP N N 15 116.417 . . . . . . . . 20 D N . 50421 1 77 . 1 . 1 21 21 PHE H H 1 7.862 . . . . . . . . 21 F HN . 50421 1 78 . 1 . 1 21 21 PHE CA C 13 59.714 . . . . . . . . 21 F CA . 50421 1 79 . 1 . 1 21 21 PHE CB C 13 40.135 . . . . . . . . 21 F CB . 50421 1 80 . 1 . 1 21 21 PHE N N 15 117.252 . . . . . . . . 21 F N . 50421 1 81 . 1 . 1 22 22 LEU H H 1 7.975 . . . . . . . . 22 L HN . 50421 1 82 . 1 . 1 22 22 LEU CA C 13 56.645 . . . . . . . . 22 L CA . 50421 1 83 . 1 . 1 22 22 LEU CB C 13 42.816 . . . . . . . . 22 L CB . 50421 1 84 . 1 . 1 22 22 LEU N N 15 119.244 . . . . . . . . 22 L N . 50421 1 85 . 1 . 1 23 23 ALA H H 1 7.923 . . . . . . . . 23 A HN . 50421 1 86 . 1 . 1 23 23 ALA CA C 13 53.964 . . . . . . . . 23 A CA . 50421 1 87 . 1 . 1 23 23 ALA CB C 13 19.756 . . . . . . . . 23 A CB . 50421 1 88 . 1 . 1 23 23 ALA N N 15 120.898 . . . . . . . . 23 A N . 50421 1 89 . 1 . 1 24 24 VAL H H 1 7.766 . . . . . . . . 24 V HN . 50421 1 90 . 1 . 1 24 24 VAL CA C 13 63.584 . . . . . . . . 24 V CA . 50421 1 91 . 1 . 1 24 24 VAL CB C 13 33.377 . . . . . . . . 24 V CB . 50421 1 92 . 1 . 1 24 24 VAL N N 15 114.851 . . . . . . . . 24 V N . 50421 1 93 . 1 . 1 25 25 ASP H H 1 8.283 . . . . . . . . 25 D HN . 50421 1 94 . 1 . 1 25 25 ASP CA C 13 54.108 . . . . . . . . 25 D CA . 50421 1 95 . 1 . 1 25 25 ASP CB C 13 38.891 . . . . . . . . 25 D CB . 50421 1 96 . 1 . 1 25 25 ASP N N 15 118.574 . . . . . . . . 25 D N . 50421 1 97 . 1 . 1 26 26 GLU H H 1 8.140 . . . . . . . . 26 E HN . 50421 1 98 . 1 . 1 26 26 GLU CA C 13 56.953 . . . . . . . . 26 E CA . 50421 1 99 . 1 . 1 26 26 GLU CB C 13 29.434 . . . . . . . . 26 E CB . 50421 1 100 . 1 . 1 26 26 GLU N N 15 117.864 . . . . . . . . 26 E N . 50421 1 101 . 1 . 1 27 27 SER H H 1 8.049 . . . . . . . . 27 S HN . 50421 1 102 . 1 . 1 27 27 SER CA C 13 59.353 . . . . . . . . 27 S CA . 50421 1 103 . 1 . 1 27 27 SER CB C 13 64.462 . . . . . . . . 27 S CB . 50421 1 104 . 1 . 1 27 27 SER N N 15 113.451 . . . . . . . . 27 S N . 50421 1 105 . 1 . 1 28 28 PHE H H 1 8.022 . . . . . . . . 28 F HN . 50421 1 106 . 1 . 1 28 28 PHE CA C 13 58.796 . . . . . . . . 28 F CA . 50421 1 107 . 1 . 1 28 28 PHE CB C 13 40.319 . . . . . . . . 28 F CB . 50421 1 108 . 1 . 1 28 28 PHE N N 15 119.502 . . . . . . . . 28 F N . 50421 1 109 . 1 . 1 29 29 GLN H H 1 8.088 . . . . . . . . 29 Q HN . 50421 1 110 . 1 . 1 29 29 GLN CA C 13 54.108 . . . . . . . . 29 Q CA . 50421 1 111 . 1 . 1 29 29 GLN CB C 13 30.013 . . . . . . . . 29 Q CB . 50421 1 112 . 1 . 1 29 29 GLN N N 15 120.934 . . . . . . . . 29 Q N . 50421 1 113 . 1 . 1 30 30 PRO CA C 13 64.216 . . . . . . . . 30 P CA . 50421 1 114 . 1 . 1 30 30 PRO CB C 13 32.650 . . . . . . . . 30 P CB . 50421 1 115 . 1 . 1 31 31 THR H H 1 8.034 . . . . . . . . 31 T HN . 50421 1 116 . 1 . 1 31 31 THR CA C 13 62.584 . . . . . . . . 31 T CA . 50421 1 117 . 1 . 1 31 31 THR CB C 13 70.713 . . . . . . . . 31 T CB . 50421 1 118 . 1 . 1 31 31 THR N N 15 111.183 . . . . . . . . 31 T N . 50421 1 119 . 1 . 1 32 32 ALA H H 1 8.225 . . . . . . . . 32 A HN . 50421 1 120 . 1 . 1 32 32 ALA CA C 13 53.565 . . . . . . . . 32 A CA . 50421 1 121 . 1 . 1 32 32 ALA CB C 13 20.067 . . . . . . . . 32 A CB . 50421 1 122 . 1 . 1 32 32 ALA N N 15 123.989 . . . . . . . . 32 A N . 50421 1 123 . 1 . 1 33 33 VAL H H 1 8.016 . . . . . . . . 33 V HN . 50421 1 124 . 1 . 1 33 33 VAL CA C 13 63.656 . . . . . . . . 33 V CA . 50421 1 125 . 1 . 1 33 33 VAL CB C 13 33.328 . . . . . . . . 33 V CB . 50421 1 126 . 1 . 1 33 33 VAL N N 15 116.838 . . . . . . . . 33 V N . 50421 1 127 . 1 . 1 34 34 GLY H H 1 8.287 . . . . . . . . 34 G HN . 50421 1 128 . 1 . 1 34 34 GLY CA C 13 46.268 . . . . . . . . 34 G CA . 50421 1 129 . 1 . 1 34 34 GLY N N 15 109.564 . . . . . . . . 34 G N . 50421 1 130 . 1 . 1 35 35 PHE H H 1 8.026 . . . . . . . . 35 F HN . 50421 1 131 . 1 . 1 35 35 PHE CA C 13 59.478 . . . . . . . . 35 F CA . 50421 1 132 . 1 . 1 35 35 PHE CB C 13 42.831 . . . . . . . . 35 F CB . 50421 1 133 . 1 . 1 35 35 PHE N N 15 118.440 . . . . . . . . 35 F N . 50421 1 134 . 1 . 1 36 36 ALA H H 1 8.173 . . . . . . . . 36 A HN . 50421 1 135 . 1 . 1 36 36 ALA CA C 13 53.944 . . . . . . . . 36 A CA . 50421 1 136 . 1 . 1 36 36 ALA CB C 13 19.764 . . . . . . . . 36 A CB . 50421 1 137 . 1 . 1 36 36 ALA N N 15 122.386 . . . . . . . . 36 A N . 50421 1 138 . 1 . 1 37 37 GLU H H 1 8.058 . . . . . . . . 37 E HN . 50421 1 139 . 1 . 1 37 37 GLU CA C 13 57.097 . . . . . . . . 37 E CA . 50421 1 140 . 1 . 1 37 37 GLU CB C 13 29.396 . . . . . . . . 37 E CB . 50421 1 141 . 1 . 1 37 37 GLU N N 15 116.605 . . . . . . . . 37 E N . 50421 1 142 . 1 . 1 38 38 ALA H H 1 8.115 . . . . . . . . 38 A HN . 50421 1 143 . 1 . 1 38 38 ALA CA C 13 53.809 . . . . . . . . 38 A CA . 50421 1 144 . 1 . 1 38 38 ALA CB C 13 19.951 . . . . . . . . 38 A CB . 50421 1 145 . 1 . 1 38 38 ALA N N 15 122.128 . . . . . . . . 38 A N . 50421 1 146 . 1 . 1 39 39 LEU H H 1 8.027 . . . . . . . . 39 L HN . 50421 1 147 . 1 . 1 39 39 LEU CA C 13 56.436 . . . . . . . . 39 L CA . 50421 1 148 . 1 . 1 39 39 LEU CB C 13 42.817 . . . . . . . . 39 L CB . 50421 1 149 . 1 . 1 39 39 LEU N N 15 118.353 . . . . . . . . 39 L N . 50421 1 150 . 1 . 1 40 40 ASN H H 1 8.194 . . . . . . . . 40 N HN . 50421 1 151 . 1 . 1 40 40 ASN CA C 13 54.226 . . . . . . . . 40 N CA . 50421 1 152 . 1 . 1 40 40 ASN CB C 13 39.568 . . . . . . . . 40 N CB . 50421 1 153 . 1 . 1 40 40 ASN N N 15 116.157 . . . . . . . . 40 N N . 50421 1 154 . 1 . 1 41 41 ASN H H 1 8.215 . . . . . . . . 41 N HN . 50421 1 155 . 1 . 1 41 41 ASN CA C 13 54.507 . . . . . . . . 41 N CA . 50421 1 156 . 1 . 1 41 41 ASN CB C 13 39.489 . . . . . . . . 41 N CB . 50421 1 157 . 1 . 1 41 41 ASN N N 15 116.843 . . . . . . . . 41 N N . 50421 1 158 . 1 . 1 42 42 LYS H H 1 8.189 . . . . . . . . 42 K HN . 50421 1 159 . 1 . 1 42 42 LYS CA C 13 57.591 . . . . . . . . 42 K CA . 50421 1 160 . 1 . 1 42 42 LYS CB C 13 33.010 . . . . . . . . 42 K CB . 50421 1 161 . 1 . 1 42 42 LYS N N 15 118.538 . . . . . . . . 42 K N . 50421 1 162 . 1 . 1 43 43 ASP H H 1 8.255 . . . . . . . . 43 D HN . 50421 1 163 . 1 . 1 43 43 ASP CA C 13 53.856 . . . . . . . . 43 D CA . 50421 1 164 . 1 . 1 43 43 ASP CB C 13 38.951 . . . . . . . . 43 D CB . 50421 1 165 . 1 . 1 43 43 ASP N N 15 116.163 . . . . . . . . 43 D N . 50421 1 166 . 1 . 1 44 44 LYS H H 1 7.977 . . . . . . . . 44 K HN . 50421 1 167 . 1 . 1 44 44 LYS CA C 13 55.230 . . . . . . . . 44 K CA . 50421 1 168 . 1 . 1 44 44 LYS CB C 13 33.183 . . . . . . . . 44 K CB . 50421 1 169 . 1 . 1 44 44 LYS N N 15 119.801 . . . . . . . . 44 K N . 50421 1 170 . 1 . 1 45 45 PRO CA C 13 64.201 . . . . . . . . 45 P CA . 50421 1 171 . 1 . 1 45 45 PRO CB C 13 32.843 . . . . . . . . 45 P CB . 50421 1 172 . 1 . 1 46 46 GLU H H 1 8.421 . . . . . . . . 46 E HN . 50421 1 173 . 1 . 1 46 46 GLU CA C 13 57.104 . . . . . . . . 46 E CA . 50421 1 174 . 1 . 1 46 46 GLU CB C 13 29.343 . . . . . . . . 46 E CB . 50421 1 175 . 1 . 1 46 46 GLU N N 15 117.938 . . . . . . . . 46 E N . 50421 1 176 . 1 . 1 47 47 ASP H H 1 8.340 . . . . . . . . 47 D HN . 50421 1 177 . 1 . 1 47 47 ASP CA C 13 57.039 . . . . . . . . 47 D CA . 50421 1 178 . 1 . 1 47 47 ASP CB C 13 39.187 . . . . . . . . 47 D CB . 50421 1 179 . 1 . 1 47 47 ASP N N 15 117.084 . . . . . . . . 47 D N . 50421 1 180 . 1 . 1 48 48 ALA H H 1 8.102 . . . . . . . . 48 A HN . 50421 1 181 . 1 . 1 48 48 ALA CA C 13 53.748 . . . . . . . . 48 A CA . 50421 1 182 . 1 . 1 48 48 ALA CB C 13 19.951 . . . . . . . . 48 A CB . 50421 1 183 . 1 . 1 48 48 ALA N N 15 121.965 . . . . . . . . 48 A N . 50421 1 184 . 1 . 1 49 49 VAL H H 1 7.913 . . . . . . . . 49 V HN . 50421 1 185 . 1 . 1 49 49 VAL CA C 13 63.312 . . . . . . . . 49 V CA . 50421 1 186 . 1 . 1 49 49 VAL CB C 13 33.352 . . . . . . . . 49 V CB . 50421 1 187 . 1 . 1 49 49 VAL N N 15 116.556 . . . . . . . . 49 V N . 50421 1 188 . 1 . 1 50 50 LEU H H 1 8.111 . . . . . . . . 50 L HN . 50421 1 189 . 1 . 1 50 50 LEU CA C 13 56.041 . . . . . . . . 50 L CA . 50421 1 190 . 1 . 1 50 50 LEU CB C 13 43.172 . . . . . . . . 50 L CB . 50421 1 191 . 1 . 1 50 50 LEU N N 15 122.481 . . . . . . . . 50 L N . 50421 1 192 . 1 . 1 51 51 ASP H H 1 8.347 . . . . . . . . 51 D HN . 50421 1 193 . 1 . 1 51 51 ASP CA C 13 53.814 . . . . . . . . 51 D CA . 50421 1 194 . 1 . 1 51 51 ASP CB C 13 38.945 . . . . . . . . 51 D CB . 50421 1 195 . 1 . 1 51 51 ASP N N 15 117.888 . . . . . . . . 51 D N . 50421 1 196 . 1 . 1 52 52 VAL H H 1 8.022 . . . . . . . . 52 V HN . 50421 1 197 . 1 . 1 52 52 VAL CA C 13 63.326 . . . . . . . . 52 V CA . 50421 1 198 . 1 . 1 52 52 VAL CB C 13 33.376 . . . . . . . . 52 V CB . 50421 1 199 . 1 . 1 52 52 VAL N N 15 118.302 . . . . . . . . 52 V N . 50421 1 200 . 1 . 1 53 53 GLN H H 1 8.368 . . . . . . . . 53 Q HN . 50421 1 201 . 1 . 1 53 53 GLN CA C 13 57.060 . . . . . . . . 53 Q CA . 50421 1 202 . 1 . 1 53 53 GLN CB C 13 29.966 . . . . . . . . 53 Q CB . 50421 1 203 . 1 . 1 53 53 GLN N N 15 120.936 . . . . . . . . 53 Q N . 50421 1 204 . 1 . 1 54 54 GLY H H 1 8.273 . . . . . . . . 54 G HN . 50421 1 205 . 1 . 1 54 54 GLY CA C 13 46.324 . . . . . . . . 54 G CA . 50421 1 206 . 1 . 1 54 54 GLY N N 15 107.515 . . . . . . . . 54 G N . 50421 1 207 . 1 . 1 55 55 ILE H H 1 7.864 . . . . . . . . 55 I HN . 50421 1 208 . 1 . 1 55 55 ILE CA C 13 61.874 . . . . . . . . 55 I CA . 50421 1 209 . 1 . 1 55 55 ILE CB C 13 39.613 . . . . . . . . 55 I CB . 50421 1 210 . 1 . 1 55 55 ILE N N 15 117.899 . . . . . . . . 55 I N . 50421 1 211 . 1 . 1 56 56 ALA H H 1 8.329 . . . . . . . . 56 A HN . 50421 1 212 . 1 . 1 56 56 ALA CA C 13 53.513 . . . . . . . . 56 A CA . 50421 1 213 . 1 . 1 56 56 ALA CB C 13 20.079 . . . . . . . . 56 A CB . 50421 1 214 . 1 . 1 56 56 ALA N N 15 125.507 . . . . . . . . 56 A N . 50421 1 215 . 1 . 1 57 57 THR H H 1 8.013 . . . . . . . . 57 T HN . 50421 1 216 . 1 . 1 57 57 THR CA C 13 63.005 . . . . . . . . 57 T CA . 50421 1 217 . 1 . 1 57 57 THR CB C 13 70.612 . . . . . . . . 57 T CB . 50421 1 218 . 1 . 1 57 57 THR N N 15 111.734 . . . . . . . . 57 T N . 50421 1 219 . 1 . 1 58 58 VAL H H 1 8.084 . . . . . . . . 58 V HN . 50421 1 220 . 1 . 1 58 58 VAL CA C 13 63.154 . . . . . . . . 58 V CA . 50421 1 221 . 1 . 1 58 58 VAL CB C 13 33.424 . . . . . . . . 58 V CB . 50421 1 222 . 1 . 1 58 58 VAL N N 15 120.412 . . . . . . . . 58 V N . 50421 1 223 . 1 . 1 59 59 THR H H 1 7.657 . . . . . . . . 59 T HN . 50421 1 224 . 1 . 1 59 59 THR CA C 13 60.578 . . . . . . . . 59 T CA . 50421 1 225 . 1 . 1 59 59 THR CB C 13 70.176 . . . . . . . . 59 T CB . 50421 1 226 . 1 . 1 59 59 THR N N 15 116.879 . . . . . . . . 59 T N . 50421 1 227 . 1 . 1 60 60 PRO CA C 13 62.921 . . . . . . . . 60 P CA . 50421 1 228 . 1 . 1 60 60 PRO CB C 13 33.670 . . . . . . . . 60 P CB . 50421 1 229 . 1 . 1 61 61 ALA H H 1 8.129 . . . . . . . . 61 A HN . 50421 1 230 . 1 . 1 61 61 ALA CA C 13 54.732 . . . . . . . . 61 A CA . 50421 1 231 . 1 . 1 61 61 ALA CB C 13 19.544 . . . . . . . . 61 A CB . 50421 1 232 . 1 . 1 61 61 ALA N N 15 119.435 . . . . . . . . 61 A N . 50421 1 233 . 1 . 1 62 62 ILE H H 1 7.741 . . . . . . . . 62 I HN . 50421 1 234 . 1 . 1 62 62 ILE CA C 13 63.398 . . . . . . . . 62 I CA . 50421 1 235 . 1 . 1 62 62 ILE CB C 13 39.034 . . . . . . . . 62 I CB . 50421 1 236 . 1 . 1 62 62 ILE N N 15 117.809 . . . . . . . . 62 I N . 50421 1 237 . 1 . 1 63 63 VAL H H 1 7.806 . . . . . . . . 63 V HN . 50421 1 238 . 1 . 1 63 63 VAL CA C 13 65.424 . . . . . . . . 63 V CA . 50421 1 239 . 1 . 1 63 63 VAL CB C 13 32.868 . . . . . . . . 63 V CB . 50421 1 240 . 1 . 1 63 63 VAL N N 15 120.034 . . . . . . . . 63 V N . 50421 1 241 . 1 . 1 64 64 GLN H H 1 8.235 . . . . . . . . 64 Q HN . 50421 1 242 . 1 . 1 64 64 GLN CA C 13 58.269 . . . . . . . . 64 Q CA . 50421 1 243 . 1 . 1 64 64 GLN CB C 13 29.577 . . . . . . . . 64 Q CB . 50421 1 244 . 1 . 1 64 64 GLN N N 15 119.304 . . . . . . . . 64 Q N . 50421 1 245 . 1 . 1 65 65 ALA H H 1 8.010 . . . . . . . . 65 A HN . 50421 1 246 . 1 . 1 65 65 ALA CA C 13 54.515 . . . . . . . . 65 A CA . 50421 1 247 . 1 . 1 65 65 ALA CB C 13 19.682 . . . . . . . . 65 A CB . 50421 1 248 . 1 . 1 65 65 ALA N N 15 120.547 . . . . . . . . 65 A N . 50421 1 249 . 1 . 1 66 66 CYS H H 1 8.211 . . . . . . . . 66 C HN . 50421 1 250 . 1 . 1 66 66 CYS CA C 13 56.652 . . . . . . . . 66 C CA . 50421 1 251 . 1 . 1 66 66 CYS CB C 13 40.718 . . . . . . . . 66 C CB . 50421 1 252 . 1 . 1 66 66 CYS N N 15 113.758 . . . . . . . . 66 C N . 50421 1 253 . 1 . 1 67 67 THR H H 1 8.041 . . . . . . . . 67 T HN . 50421 1 254 . 1 . 1 67 67 THR CA C 13 63.896 . . . . . . . . 67 T CA . 50421 1 255 . 1 . 1 67 67 THR CB C 13 70.550 . . . . . . . . 67 T CB . 50421 1 256 . 1 . 1 67 67 THR N N 15 112.577 . . . . . . . . 67 T N . 50421 1 257 . 1 . 1 68 68 GLN H H 1 8.195 . . . . . . . . 68 Q HN . 50421 1 258 . 1 . 1 68 68 GLN CA C 13 57.529 . . . . . . . . 68 Q CA . 50421 1 259 . 1 . 1 68 68 GLN CB C 13 33.454 . . . . . . . . 68 Q CB . 50421 1 260 . 1 . 1 68 68 GLN N N 15 119.603 . . . . . . . . 68 Q N . 50421 1 261 . 1 . 1 69 69 ASP H H 1 8.229 . . . . . . . . 69 D HN . 50421 1 262 . 1 . 1 69 69 ASP CA C 13 54.091 . . . . . . . . 69 D CA . 50421 1 263 . 1 . 1 69 69 ASP CB C 13 39.345 . . . . . . . . 69 D CB . 50421 1 264 . 1 . 1 69 69 ASP N N 15 117.692 . . . . . . . . 69 D N . 50421 1 265 . 1 . 1 70 70 LYS CA C 13 57.987 . . . . . . . . 70 K CA . 50421 1 266 . 1 . 1 70 70 LYS CB C 13 33.419 . . . . . . . . 70 K CB . 50421 1 267 . 1 . 1 71 71 GLN H H 1 8.208 . . . . . . . . 71 Q HN . 50421 1 268 . 1 . 1 71 71 GLN CA C 13 57.004 . . . . . . . . 71 Q CA . 50421 1 269 . 1 . 1 71 71 GLN CB C 13 29.826 . . . . . . . . 71 Q CB . 50421 1 270 . 1 . 1 71 71 GLN N N 15 118.157 . . . . . . . . 71 Q N . 50421 1 271 . 1 . 1 72 72 ALA H H 1 8.179 . . . . . . . . 72 A HN . 50421 1 272 . 1 . 1 72 72 ALA CA C 13 54.003 . . . . . . . . 72 A CA . 50421 1 273 . 1 . 1 72 72 ALA CB C 13 19.912 . . . . . . . . 72 A CB . 50421 1 274 . 1 . 1 72 72 ALA N N 15 122.580 . . . . . . . . 72 A N . 50421 1 275 . 1 . 1 73 73 ASN H H 1 8.203 . . . . . . . . 73 N HN . 50421 1 276 . 1 . 1 73 73 ASN CA C 13 53.971 . . . . . . . . 73 N CA . 50421 1 277 . 1 . 1 73 73 ASN CB C 13 39.547 . . . . . . . . 73 N CB . 50421 1 278 . 1 . 1 73 73 ASN N N 15 115.173 . . . . . . . . 73 N N . 50421 1 279 . 1 . 1 74 74 PHE H H 1 8.065 . . . . . . . . 74 F HN . 50421 1 280 . 1 . 1 74 74 PHE CA C 13 59.059 . . . . . . . . 74 F CA . 50421 1 281 . 1 . 1 74 74 PHE N N 15 118.781 . . . . . . . . 74 F N . 50421 1 282 . 1 . 1 75 75 LYS CA C 13 57.582 . . . . . . . . 75 K CA . 50421 1 283 . 1 . 1 75 75 LYS CB C 13 33.412 . . . . . . . . 75 K CB . 50421 1 284 . 1 . 1 76 76 ASP H H 1 8.171 . . . . . . . . 76 D HN . 50421 1 285 . 1 . 1 76 76 ASP CA C 13 54.169 . . . . . . . . 76 D CA . 50421 1 286 . 1 . 1 76 76 ASP CB C 13 39.138 . . . . . . . . 76 D CB . 50421 1 287 . 1 . 1 76 76 ASP N N 15 117.014 . . . . . . . . 76 D N . 50421 1 288 . 1 . 1 77 77 LYS H H 1 8.144 . . . . . . . . 77 K HN . 50421 1 289 . 1 . 1 77 77 LYS CA C 13 57.465 . . . . . . . . 77 K CA . 50421 1 290 . 1 . 1 77 77 LYS CB C 13 33.451 . . . . . . . . 77 K CB . 50421 1 291 . 1 . 1 77 77 LYS N N 15 119.738 . . . . . . . . 77 K N . 50421 1 292 . 1 . 1 78 78 VAL H H 1 7.967 . . . . . . . . 78 V HN . 50421 1 293 . 1 . 1 78 78 VAL CA C 13 63.231 . . . . . . . . 78 V CA . 50421 1 294 . 1 . 1 78 78 VAL CB C 13 33.537 . . . . . . . . 78 V CB . 50421 1 295 . 1 . 1 78 78 VAL N N 15 118.759 . . . . . . . . 78 V N . 50421 1 296 . 1 . 1 79 79 LYS H H 1 8.319 . . . . . . . . 79 K HN . 50421 1 297 . 1 . 1 79 79 LYS CA C 13 57.615 . . . . . . . . 79 K CA . 50421 1 298 . 1 . 1 79 79 LYS CB C 13 33.537 . . . . . . . . 79 K CB . 50421 1 299 . 1 . 1 79 79 LYS N N 15 123.160 . . . . . . . . 79 K N . 50421 1 300 . 1 . 1 80 80 GLY H H 1 8.214 . . . . . . . . 80 G HN . 50421 1 301 . 1 . 1 80 80 GLY CA C 13 46.211 . . . . . . . . 80 G CA . 50421 1 302 . 1 . 1 80 80 GLY N N 15 107.644 . . . . . . . . 80 G N . 50421 1 303 . 1 . 1 81 81 GLU H H 1 8.063 . . . . . . . . 81 E HN . 50421 1 304 . 1 . 1 81 81 GLU CA C 13 56.939 . . . . . . . . 81 E CA . 50421 1 305 . 1 . 1 81 81 GLU CB C 13 29.364 . . . . . . . . 81 E CB . 50421 1 306 . 1 . 1 81 81 GLU N N 15 117.747 . . . . . . . . 81 E N . 50421 1 307 . 1 . 1 82 82 TRP H H 1 8.085 . . . . . . . . 82 W HN . 50421 1 308 . 1 . 1 82 82 TRP CA C 13 58.221 . . . . . . . . 82 W CA . 50421 1 309 . 1 . 1 82 82 TRP CB C 13 29.979 . . . . . . . . 82 W CB . 50421 1 310 . 1 . 1 82 82 TRP N N 15 119.224 . . . . . . . . 82 W N . 50421 1 311 . 1 . 1 83 83 ASP H H 1 8.114 . . . . . . . . 83 D HN . 50421 1 312 . 1 . 1 83 83 ASP CA C 13 54.060 . . . . . . . . 83 D CA . 50421 1 313 . 1 . 1 83 83 ASP CB C 13 38.943 . . . . . . . . 83 D CB . 50421 1 314 . 1 . 1 83 83 ASP N N 15 117.924 . . . . . . . . 83 D N . 50421 1 315 . 1 . 1 84 84 LYS H H 1 7.918 . . . . . . . . 84 K HN . 50421 1 316 . 1 . 1 84 84 LYS CA C 13 57.417 . . . . . . . . 84 K CA . 50421 1 317 . 1 . 1 84 84 LYS CB C 13 33.532 . . . . . . . . 84 K CB . 50421 1 318 . 1 . 1 84 84 LYS N N 15 119.068 . . . . . . . . 84 K N . 50421 1 319 . 1 . 1 85 85 ILE H H 1 7.883 . . . . . . . . 85 I HN . 50421 1 320 . 1 . 1 85 85 ILE CA C 13 62.122 . . . . . . . . 85 I CA . 50421 1 321 . 1 . 1 85 85 ILE CB C 13 39.261 . . . . . . . . 85 I CB . 50421 1 322 . 1 . 1 85 85 ILE N N 15 119.192 . . . . . . . . 85 I N . 50421 1 323 . 1 . 1 86 86 LYS H H 1 8.258 . . . . . . . . 86 K HN . 50421 1 324 . 1 . 1 86 86 LYS CA C 13 57.284 . . . . . . . . 86 K CA . 50421 1 325 . 1 . 1 86 86 LYS CB C 13 33.762 . . . . . . . . 86 K CB . 50421 1 326 . 1 . 1 86 86 LYS N N 15 123.667 . . . . . . . . 86 K N . 50421 1 327 . 1 . 1 87 87 LYS H H 1 8.189 . . . . . . . . 87 K HN . 50421 1 328 . 1 . 1 87 87 LYS CA C 13 57.186 . . . . . . . . 87 K CA . 50421 1 329 . 1 . 1 87 87 LYS CB C 13 33.734 . . . . . . . . 87 K CB . 50421 1 330 . 1 . 1 87 87 LYS N N 15 120.296 . . . . . . . . 87 K N . 50421 1 331 . 1 . 1 88 88 ASP H H 1 8.422 . . . . . . . . 88 D HN . 50421 1 332 . 1 . 1 88 88 ASP CA C 13 54.030 . . . . . . . . 88 D CA . 50421 1 333 . 1 . 1 88 88 ASP CB C 13 38.989 . . . . . . . . 88 D CB . 50421 1 334 . 1 . 1 88 88 ASP N N 15 118.149 . . . . . . . . 88 D N . 50421 1 335 . 1 . 1 89 89 MET H H 1 8.212 . . . . . . . . 89 M HN . 50421 1 336 . 1 . 1 89 89 MET CA C 13 55.829 . . . . . . . . 89 M CA . 50421 1 337 . 1 . 1 89 89 MET CB C 13 29.770 . . . . . . . . 89 M CB . 50421 1 338 . 1 . 1 89 89 MET N N 15 119.813 . . . . . . . . 89 M N . 50421 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50421 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'HN, N, Ca and Cb shifts at pH 2.6' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err 0.06 _Assigned_chem_shift_list.Chem_shift_13C_err 0.21 _Assigned_chem_shift_list.Chem_shift_15N_err 0.49 _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 Shiftcor _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 2 '2D 1H-15N HSQC' . . . 50421 2 14 '3D HNCACB' . . . 50421 2 17 '3D CBCA(CO)NH' . . . 50421 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 4 $software_4 . . 50421 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 . 1 . 1 1 1 ALA CA C 13 51.981 . . . . . . . . 1 A CA . 50421 2 2 . 1 . 1 1 1 ALA CB C 13 19.487 . . . . . . . . 1 A CB . 50421 2 3 . 1 . 1 2 2 ASP H H 1 8.831 . . . . . . . . 2 D HN . 50421 2 4 . 1 . 1 2 2 ASP CA C 13 53.431 . . . . . . . . 2 D CA . 50421 2 5 . 1 . 1 2 2 ASP CB C 13 42.979 . . . . . . . . 2 D CB . 50421 2 6 . 1 . 1 2 2 ASP N N 15 118.674 . . . . . . . . 2 D N . 50421 2 7 . 1 . 1 3 3 ALA H H 1 8.572 . . . . . . . . 3 A HN . 50421 2 8 . 1 . 1 3 3 ALA CA C 13 53.086 . . . . . . . . 3 A CA . 50421 2 9 . 1 . 1 3 3 ALA CB C 13 19.264 . . . . . . . . 3 A CB . 50421 2 10 . 1 . 1 3 3 ALA N N 15 124.656 . . . . . . . . 3 A N . 50421 2 11 . 1 . 1 4 4 GLN H H 1 8.375 . . . . . . . . 4 Q HN . 50421 2 12 . 1 . 1 4 4 GLN CA C 13 56.229 . . . . . . . . 4 Q CA . 50421 2 13 . 1 . 1 4 4 GLN CB C 13 29.547 . . . . . . . . 4 Q CB . 50421 2 14 . 1 . 1 4 4 GLN N N 15 118.528 . . . . . . . . 4 Q N . 50421 2 15 . 1 . 1 5 5 LYS H H 1 8.268 . . . . . . . . 5 K HN . 50421 2 16 . 1 . 1 5 5 LYS CA C 13 56.704 . . . . . . . . 5 K CA . 50421 2 17 . 1 . 1 5 5 LYS CB C 13 33.230 . . . . . . . . 5 K CB . 50421 2 18 . 1 . 1 5 5 LYS N N 15 121.528 . . . . . . . . 5 K N . 50421 2 19 . 1 . 1 6 6 ALA H H 1 8.264 . . . . . . . . 6 A HN . 50421 2 20 . 1 . 1 6 6 ALA CA C 13 52.744 . . . . . . . . 6 A CA . 50421 2 21 . 1 . 1 6 6 ALA CB C 13 26.277 . . . . . . . . 6 A CB . 50421 2 22 . 1 . 1 6 6 ALA N N 15 124.050 . . . . . . . . 6 A N . 50421 2 23 . 1 . 1 7 7 ALA H H 1 8.246 . . . . . . . . 7 A HN . 50421 2 24 . 1 . 1 7 7 ALA CA C 13 52.721 . . . . . . . . 7 A CA . 50421 2 25 . 1 . 1 7 7 ALA CB C 13 19.465 . . . . . . . . 7 A CB . 50421 2 26 . 1 . 1 7 7 ALA N N 15 122.315 . . . . . . . . 7 A N . 50421 2 27 . 1 . 1 8 8 ASP H H 1 8.362 . . . . . . . . 8 D HN . 50421 2 28 . 1 . 1 8 8 ASP CA C 13 53.580 . . . . . . . . 8 D CA . 50421 2 29 . 1 . 1 8 8 ASP CB C 13 38.673 . . . . . . . . 8 D CB . 50421 2 30 . 1 . 1 8 8 ASP N N 15 117.543 . . . . . . . . 8 D N . 50421 2 31 . 1 . 1 9 9 ASN H H 1 8.438 . . . . . . . . 9 N HN . 50421 2 32 . 1 . 1 9 9 ASN CA C 13 53.745 . . . . . . . . 9 N CA . 50421 2 33 . 1 . 1 9 9 ASN CB C 13 38.629 . . . . . . . . 9 N CB . 50421 2 34 . 1 . 1 9 9 ASN N N 15 118.702 . . . . . . . . 9 N N . 50421 2 35 . 1 . 1 10 10 LYS H H 1 8.336 . . . . . . . . 10 K HN . 50421 2 36 . 1 . 1 10 10 LYS CA C 13 56.111 . . . . . . . . 10 K CA . 50421 2 37 . 1 . 1 10 10 LYS CB C 13 33.007 . . . . . . . . 10 K CB . 50421 2 38 . 1 . 1 10 10 LYS N N 15 120.431 . . . . . . . . 10 K N . 50421 2 39 . 1 . 1 11 11 LYS H H 1 8.194 . . . . . . . . 11 K HN . 50421 2 40 . 1 . 1 11 11 LYS CA C 13 54.603 . . . . . . . . 11 K CA . 50421 2 41 . 1 . 1 11 11 LYS CB C 13 33.929 . . . . . . . . 11 K CB . 50421 2 42 . 1 . 1 11 11 LYS N N 15 121.650 . . . . . . . . 11 K N . 50421 2 43 . 1 . 1 12 12 PRO CA C 13 63.819 . . . . . . . . 12 P CA . 50421 2 44 . 1 . 1 12 12 PRO CB C 13 33.000 . . . . . . . . 12 P CB . 50421 2 45 . 1 . 1 13 13 VAL H H 1 7.782 . . . . . . . . 13 V HN . 50421 2 46 . 1 . 1 13 13 VAL CA C 13 65.514 . . . . . . . . 13 V CA . 50421 2 47 . 1 . 1 13 13 VAL CB C 13 31.212 . . . . . . . . 13 V CB . 50421 2 48 . 1 . 1 13 13 VAL N N 15 124.360 . . . . . . . . 13 V N . 50421 2 49 . 1 . 1 14 14 ASN H H 1 9.900 . . . . . . . . 14 N HN . 50421 2 50 . 1 . 1 14 14 ASN CA C 13 55.641 . . . . . . . . 14 N CA . 50421 2 51 . 1 . 1 14 14 ASN CB C 13 38.001 . . . . . . . . 14 N CB . 50421 2 52 . 1 . 1 14 14 ASN N N 15 120.002 . . . . . . . . 14 N N . 50421 2 53 . 1 . 1 15 15 SER H H 1 8.425 . . . . . . . . 15 S HN . 50421 2 54 . 1 . 1 15 15 SER CA C 13 58.529 . . . . . . . . 15 S CA . 50421 2 55 . 1 . 1 15 15 SER CB C 13 65.021 . . . . . . . . 15 S CB . 50421 2 56 . 1 . 1 15 15 SER N N 15 112.662 . . . . . . . . 15 S N . 50421 2 57 . 1 . 1 16 16 TRP H H 1 8.207 . . . . . . . . 16 W HN . 50421 2 58 . 1 . 1 16 16 TRP CA C 13 57.514 . . . . . . . . 16 W CA . 50421 2 59 . 1 . 1 16 16 TRP CB C 13 30.504 . . . . . . . . 16 W CB . 50421 2 60 . 1 . 1 16 16 TRP N N 15 122.444 . . . . . . . . 16 W N . 50421 2 61 . 1 . 1 17 17 THR H H 1 9.806 . . . . . . . . 17 T HN . 50421 2 62 . 1 . 1 17 17 THR CA C 13 60.560 . . . . . . . . 17 T CA . 50421 2 63 . 1 . 1 17 17 THR CB C 13 72.893 . . . . . . . . 17 T CB . 50421 2 64 . 1 . 1 17 17 THR N N 15 113.340 . . . . . . . . 17 T N . 50421 2 65 . 1 . 1 18 18 CYS H H 1 9.543 . . . . . . . . 18 C HN . 50421 2 66 . 1 . 1 18 18 CYS CA C 13 59.861 . . . . . . . . 18 C CA . 50421 2 67 . 1 . 1 18 18 CYS CB C 13 33.526 . . . . . . . . 18 C CB . 50421 2 68 . 1 . 1 18 18 CYS N N 15 120.928 . . . . . . . . 18 C N . 50421 2 69 . 1 . 1 19 19 GLU H H 1 8.668 . . . . . . . . 19 E HN . 50421 2 70 . 1 . 1 19 19 GLU CA C 13 59.552 . . . . . . . . 19 E CA . 50421 2 71 . 1 . 1 19 19 GLU CB C 13 28.198 . . . . . . . . 19 E CB . 50421 2 72 . 1 . 1 19 19 GLU N N 15 119.905 . . . . . . . . 19 E N . 50421 2 73 . 1 . 1 20 20 ASP H H 1 7.520 . . . . . . . . 20 D HN . 50421 2 74 . 1 . 1 20 20 ASP CA C 13 57.644 . . . . . . . . 20 D CA . 50421 2 75 . 1 . 1 20 20 ASP CB C 13 39.789 . . . . . . . . 20 D CB . 50421 2 76 . 1 . 1 20 20 ASP N N 15 118.027 . . . . . . . . 20 D N . 50421 2 77 . 1 . 1 21 21 PHE H H 1 7.336 . . . . . . . . 21 F HN . 50421 2 78 . 1 . 1 21 21 PHE CA C 13 59.618 . . . . . . . . 21 F CA . 50421 2 79 . 1 . 1 21 21 PHE CB C 13 39.300 . . . . . . . . 21 F CB . 50421 2 80 . 1 . 1 21 21 PHE N N 15 118.143 . . . . . . . . 21 F N . 50421 2 81 . 1 . 1 22 22 LEU H H 1 8.208 . . . . . . . . 22 L HN . 50421 2 82 . 1 . 1 22 22 LEU CA C 13 56.334 . . . . . . . . 22 L CA . 50421 2 83 . 1 . 1 22 22 LEU CB C 13 41.151 . . . . . . . . 22 L CB . 50421 2 84 . 1 . 1 22 22 LEU N N 15 117.004 . . . . . . . . 22 L N . 50421 2 85 . 1 . 1 23 23 ALA H H 1 7.037 . . . . . . . . 23 A HN . 50421 2 86 . 1 . 1 23 23 ALA CA C 13 52.309 . . . . . . . . 23 A CA . 50421 2 87 . 1 . 1 23 23 ALA CB C 13 18.964 . . . . . . . . 23 A CB . 50421 2 88 . 1 . 1 23 23 ALA N N 15 117.620 . . . . . . . . 23 A N . 50421 2 89 . 1 . 1 24 24 VAL H H 1 7.292 . . . . . . . . 24 V HN . 50421 2 90 . 1 . 1 24 24 VAL CA C 13 62.859 . . . . . . . . 24 V CA . 50421 2 91 . 1 . 1 24 24 VAL CB C 13 32.093 . . . . . . . . 24 V CB . 50421 2 92 . 1 . 1 24 24 VAL N N 15 120.783 . . . . . . . . 24 V N . 50421 2 93 . 1 . 1 25 25 ASP H H 1 8.631 . . . . . . . . 25 D HN . 50421 2 94 . 1 . 1 25 25 ASP CA C 13 47.526 . . . . . . . . 25 D CA . 50421 2 95 . 1 . 1 25 25 ASP CB C 13 40.304 . . . . . . . . 25 D CB . 50421 2 96 . 1 . 1 25 25 ASP N N 15 124.283 . . . . . . . . 25 D N . 50421 2 97 . 1 . 1 26 26 GLU H H 1 8.924 . . . . . . . . 26 E HN . 50421 2 98 . 1 . 1 26 26 GLU CA C 13 60.327 . . . . . . . . 26 E CA . 50421 2 99 . 1 . 1 26 26 GLU CB C 13 28.013 . . . . . . . . 26 E CB . 50421 2 100 . 1 . 1 26 26 GLU N N 15 124.289 . . . . . . . . 26 E N . 50421 2 101 . 1 . 1 27 27 SER H H 1 8.473 . . . . . . . . 27 S HN . 50421 2 102 . 1 . 1 27 27 SER CA C 13 61.310 . . . . . . . . 27 S CA . 50421 2 103 . 1 . 1 27 27 SER CB C 13 62.861 . . . . . . . . 27 S CB . 50421 2 104 . 1 . 1 27 27 SER N N 15 111.979 . . . . . . . . 27 S N . 50421 2 105 . 1 . 1 28 28 PHE H H 1 8.316 . . . . . . . . 28 F HN . 50421 2 106 . 1 . 1 28 28 PHE CA C 13 58.278 . . . . . . . . 28 F CA . 50421 2 107 . 1 . 1 28 28 PHE CB C 13 41.103 . . . . . . . . 28 F CB . 50421 2 108 . 1 . 1 28 28 PHE N N 15 117.091 . . . . . . . . 28 F N . 50421 2 109 . 1 . 1 29 29 GLN H H 1 7.882 . . . . . . . . 29 Q HN . 50421 2 110 . 1 . 1 29 29 GLN CA C 13 62.285 . . . . . . . . 29 Q CA . 50421 2 111 . 1 . 1 29 29 GLN CB C 13 25.739 . . . . . . . . 29 Q CB . 50421 2 112 . 1 . 1 29 29 GLN N N 15 122.118 . . . . . . . . 29 Q N . 50421 2 113 . 1 . 1 30 30 PRO CA C 13 66.186 . . . . . . . . 30 P CA . 50421 2 114 . 1 . 1 30 30 PRO CB C 13 31.123 . . . . . . . . 30 P CB . 50421 2 115 . 1 . 1 31 31 THR H H 1 7.085 . . . . . . . . 31 T HN . 50421 2 116 . 1 . 1 31 31 THR CA C 13 67.414 . . . . . . . . 31 T CA . 50421 2 117 . 1 . 1 31 31 THR CB C 13 67.414 . . . . . . . . 31 T CB . 50421 2 118 . 1 . 1 31 31 THR N N 15 112.363 . . . . . . . . 31 T N . 50421 2 119 . 1 . 1 32 32 ALA H H 1 8.343 . . . . . . . . 32 A HN . 50421 2 120 . 1 . 1 32 32 ALA CA C 13 55.874 . . . . . . . . 32 A CA . 50421 2 121 . 1 . 1 32 32 ALA CB C 13 18.306 . . . . . . . . 32 A CB . 50421 2 122 . 1 . 1 32 32 ALA N N 15 123.762 . . . . . . . . 32 A N . 50421 2 123 . 1 . 1 33 33 VAL H H 1 8.214 . . . . . . . . 33 V HN . 50421 2 124 . 1 . 1 33 33 VAL CA C 13 67.668 . . . . . . . . 33 V CA . 50421 2 125 . 1 . 1 33 33 VAL CB C 13 31.898 . . . . . . . . 33 V CB . 50421 2 126 . 1 . 1 33 33 VAL N N 15 117.306 . . . . . . . . 33 V N . 50421 2 127 . 1 . 1 34 34 GLY H H 1 9.034 . . . . . . . . 34 G HN . 50421 2 128 . 1 . 1 34 34 GLY CA C 13 47.780 . . . . . . . . 34 G CA . 50421 2 129 . 1 . 1 34 34 GLY N N 15 104.738 . . . . . . . . 34 G N . 50421 2 130 . 1 . 1 35 35 PHE H H 1 8.565 . . . . . . . . 35 F HN . 50421 2 131 . 1 . 1 35 35 PHE CA C 13 61.402 . . . . . . . . 35 F CA . 50421 2 132 . 1 . 1 35 35 PHE CB C 13 40.952 . . . . . . . . 35 F CB . 50421 2 133 . 1 . 1 35 35 PHE N N 15 121.723 . . . . . . . . 35 F N . 50421 2 134 . 1 . 1 36 36 ALA H H 1 8.131 . . . . . . . . 36 A HN . 50421 2 135 . 1 . 1 36 36 ALA CA C 13 55.424 . . . . . . . . 36 A CA . 50421 2 136 . 1 . 1 36 36 ALA CB C 13 18.223 . . . . . . . . 36 A CB . 50421 2 137 . 1 . 1 36 36 ALA N N 15 117.284 . . . . . . . . 36 A N . 50421 2 138 . 1 . 1 37 37 GLU H H 1 8.356 . . . . . . . . 37 E HN . 50421 2 139 . 1 . 1 37 37 GLU CA C 13 58.645 . . . . . . . . 37 E CA . 50421 2 140 . 1 . 1 37 37 GLU CB C 13 27.484 . . . . . . . . 37 E CB . 50421 2 141 . 1 . 1 37 37 GLU N N 15 116.305 . . . . . . . . 37 E N . 50421 2 142 . 1 . 1 38 38 ALA H H 1 7.971 . . . . . . . . 38 A HN . 50421 2 143 . 1 . 1 38 38 ALA CA C 13 55.183 . . . . . . . . 38 A CA . 50421 2 144 . 1 . 1 38 38 ALA CB C 13 18.267 . . . . . . . . 38 A CB . 50421 2 145 . 1 . 1 38 38 ALA N N 15 121.493 . . . . . . . . 38 A N . 50421 2 146 . 1 . 1 39 39 LEU H H 1 7.532 . . . . . . . . 39 L HN . 50421 2 147 . 1 . 1 39 39 LEU CA C 13 57.118 . . . . . . . . 39 L CA . 50421 2 148 . 1 . 1 39 39 LEU CB C 13 42.544 . . . . . . . . 39 L CB . 50421 2 149 . 1 . 1 39 39 LEU N N 15 113.589 . . . . . . . . 39 L N . 50421 2 150 . 1 . 1 40 40 ASN H H 1 7.251 . . . . . . . . 40 N HN . 50421 2 151 . 1 . 1 40 40 ASN CA C 13 54.109 . . . . . . . . 40 N CA . 50421 2 152 . 1 . 1 40 40 ASN CB C 13 39.723 . . . . . . . . 40 N CB . 50421 2 153 . 1 . 1 40 40 ASN N N 15 112.677 . . . . . . . . 40 N N . 50421 2 154 . 1 . 1 41 41 ASN H H 1 7.517 . . . . . . . . 41 N HN . 50421 2 155 . 1 . 1 41 41 ASN CA C 13 53.677 . . . . . . . . 41 N CA . 50421 2 156 . 1 . 1 41 41 ASN CB C 13 40.015 . . . . . . . . 41 N CB . 50421 2 157 . 1 . 1 41 41 ASN N N 15 117.943 . . . . . . . . 41 N N . 50421 2 158 . 1 . 1 42 42 LYS H H 1 7.938 . . . . . . . . 42 K HN . 50421 2 159 . 1 . 1 42 42 LYS CA C 13 57.875 . . . . . . . . 42 K CA . 50421 2 160 . 1 . 1 42 42 LYS CB C 13 32.345 . . . . . . . . 42 K CB . 50421 2 161 . 1 . 1 42 42 LYS N N 15 119.269 . . . . . . . . 42 K N . 50421 2 162 . 1 . 1 43 43 ASP H H 1 8.247 . . . . . . . . 43 D HN . 50421 2 163 . 1 . 1 43 43 ASP CA C 13 54.232 . . . . . . . . 43 D CA . 50421 2 164 . 1 . 1 43 43 ASP CB C 13 39.048 . . . . . . . . 43 D CB . 50421 2 165 . 1 . 1 43 43 ASP N N 15 116.925 . . . . . . . . 43 D N . 50421 2 166 . 1 . 1 44 44 LYS H H 1 8.148 . . . . . . . . 44 K HN . 50421 2 167 . 1 . 1 44 44 LYS CA C 13 54.668 . . . . . . . . 44 K CA . 50421 2 168 . 1 . 1 44 44 LYS CB C 13 32.144 . . . . . . . . 44 K CB . 50421 2 169 . 1 . 1 44 44 LYS N N 15 119.847 . . . . . . . . 44 K N . 50421 2 170 . 1 . 1 45 45 PRO CA C 13 65.916 . . . . . . . . 45 P CA . 50421 2 171 . 1 . 1 45 45 PRO CB C 13 31.927 . . . . . . . . 45 P CB . 50421 2 172 . 1 . 1 46 46 GLU H H 1 8.994 . . . . . . . . 46 E HN . 50421 2 173 . 1 . 1 46 46 GLU CA C 13 58.126 . . . . . . . . 46 E CA . 50421 2 174 . 1 . 1 46 46 GLU CB C 13 27.764 . . . . . . . . 46 E CB . 50421 2 175 . 1 . 1 46 46 GLU N N 15 113.776 . . . . . . . . 46 E N . 50421 2 176 . 1 . 1 47 47 ASP H H 1 7.763 . . . . . . . . 47 D HN . 50421 2 177 . 1 . 1 47 47 ASP CA C 13 52.804 . . . . . . . . 47 D CA . 50421 2 178 . 1 . 1 47 47 ASP CB C 13 40.618 . . . . . . . . 47 D CB . 50421 2 179 . 1 . 1 47 47 ASP N N 15 114.690 . . . . . . . . 47 D N . 50421 2 180 . 1 . 1 48 48 ALA H H 1 7.170 . . . . . . . . 48 A HN . 50421 2 181 . 1 . 1 48 48 ALA CA C 13 53.893 . . . . . . . . 48 A CA . 50421 2 182 . 1 . 1 48 48 ALA CB C 13 20.228 . . . . . . . . 48 A CB . 50421 2 183 . 1 . 1 48 48 ALA N N 15 121.891 . . . . . . . . 48 A N . 50421 2 184 . 1 . 1 49 49 VAL H H 1 8.553 . . . . . . . . 49 V HN . 50421 2 185 . 1 . 1 49 49 VAL CA C 13 61.275 . . . . . . . . 49 V CA . 50421 2 186 . 1 . 1 49 49 VAL CB C 13 34.761 . . . . . . . . 49 V CB . 50421 2 187 . 1 . 1 49 49 VAL N N 15 122.052 . . . . . . . . 49 V N . 50421 2 188 . 1 . 1 50 50 LEU H H 1 8.971 . . . . . . . . 50 L HN . 50421 2 189 . 1 . 1 50 50 LEU CA C 13 53.688 . . . . . . . . 50 L CA . 50421 2 190 . 1 . 1 50 50 LEU CB C 13 42.139 . . . . . . . . 50 L CB . 50421 2 191 . 1 . 1 50 50 LEU N N 15 127.002 . . . . . . . . 50 L N . 50421 2 192 . 1 . 1 51 51 ASP H H 1 8.650 . . . . . . . . 51 D HN . 50421 2 193 . 1 . 1 51 51 ASP CA C 13 51.320 . . . . . . . . 51 D CA . 50421 2 194 . 1 . 1 51 51 ASP CB C 13 39.359 . . . . . . . . 51 D CB . 50421 2 195 . 1 . 1 51 51 ASP N N 15 126.676 . . . . . . . . 51 D N . 50421 2 196 . 1 . 1 52 52 VAL H H 1 8.391 . . . . . . . . 52 V HN . 50421 2 197 . 1 . 1 52 52 VAL CA C 13 67.100 . . . . . . . . 52 V CA . 50421 2 198 . 1 . 1 52 52 VAL CB C 13 38.893 . . . . . . . . 52 V CB . 50421 2 199 . 1 . 1 52 52 VAL N N 15 122.308 . . . . . . . . 52 V N . 50421 2 200 . 1 . 1 53 53 GLN H H 1 8.355 . . . . . . . . 53 Q HN . 50421 2 201 . 1 . 1 53 53 GLN CA C 13 58.985 . . . . . . . . 53 Q CA . 50421 2 202 . 1 . 1 53 53 GLN CB C 13 27.979 . . . . . . . . 53 Q CB . 50421 2 203 . 1 . 1 53 53 GLN N N 15 118.503 . . . . . . . . 53 Q N . 50421 2 204 . 1 . 1 54 54 GLY H H 1 7.999 . . . . . . . . 54 G HN . 50421 2 205 . 1 . 1 54 54 GLY CA C 13 47.799 . . . . . . . . 54 G CA . 50421 2 206 . 1 . 1 54 54 GLY N N 15 108.486 . . . . . . . . 54 G N . 50421 2 207 . 1 . 1 55 55 ILE H H 1 8.328 . . . . . . . . 55 I HN . 50421 2 208 . 1 . 1 55 55 ILE CA C 13 65.285 . . . . . . . . 55 I CA . 50421 2 209 . 1 . 1 55 55 ILE CB C 13 37.736 . . . . . . . . 55 I CB . 50421 2 210 . 1 . 1 55 55 ILE N N 15 121.691 . . . . . . . . 55 I N . 50421 2 211 . 1 . 1 56 56 ALA H H 1 8.620 . . . . . . . . 56 A HN . 50421 2 212 . 1 . 1 56 56 ALA CA C 13 55.469 . . . . . . . . 56 A CA . 50421 2 213 . 1 . 1 56 56 ALA CB C 13 18.666 . . . . . . . . 56 A CB . 50421 2 214 . 1 . 1 56 56 ALA N N 15 123.311 . . . . . . . . 56 A N . 50421 2 215 . 1 . 1 57 57 THR H H 1 8.082 . . . . . . . . 57 T HN . 50421 2 216 . 1 . 1 57 57 THR CA C 13 66.093 . . . . . . . . 57 T CA . 50421 2 217 . 1 . 1 57 57 THR CB C 13 69.495 . . . . . . . . 57 T CB . 50421 2 218 . 1 . 1 57 57 THR N N 15 112.125 . . . . . . . . 57 T N . 50421 2 219 . 1 . 1 58 58 VAL H H 1 8.665 . . . . . . . . 58 V HN . 50421 2 220 . 1 . 1 58 58 VAL CA C 13 64.091 . . . . . . . . 58 V CA . 50421 2 221 . 1 . 1 58 58 VAL CB C 13 32.637 . . . . . . . . 58 V CB . 50421 2 222 . 1 . 1 58 58 VAL N N 15 117.301 . . . . . . . . 58 V N . 50421 2 223 . 1 . 1 59 59 THR H H 1 8.102 . . . . . . . . 59 T HN . 50421 2 224 . 1 . 1 59 59 THR CA C 13 72.031 . . . . . . . . 59 T CA . 50421 2 225 . 1 . 1 59 59 THR CB C 13 66.371 . . . . . . . . 59 T CB . 50421 2 226 . 1 . 1 59 59 THR N N 15 117.729 . . . . . . . . 59 T N . 50421 2 227 . 1 . 1 60 60 PRO CA C 13 66.239 . . . . . . . . 60 P CA . 50421 2 228 . 1 . 1 60 60 PRO CB C 13 31.058 . . . . . . . . 60 P CB . 50421 2 229 . 1 . 1 61 61 ALA H H 1 6.941 . . . . . . . . 61 A HN . 50421 2 230 . 1 . 1 61 61 ALA CA C 13 55.007 . . . . . . . . 61 A CA . 50421 2 231 . 1 . 1 61 61 ALA CB C 13 18.137 . . . . . . . . 61 A CB . 50421 2 232 . 1 . 1 61 61 ALA N N 15 119.380 . . . . . . . . 61 A N . 50421 2 233 . 1 . 1 62 62 ILE H H 1 8.488 . . . . . . . . 62 I HN . 50421 2 234 . 1 . 1 62 62 ILE CA C 13 65.143 . . . . . . . . 62 I CA . 50421 2 235 . 1 . 1 62 62 ILE CB C 13 37.698 . . . . . . . . 62 I CB . 50421 2 236 . 1 . 1 62 62 ILE N N 15 120.956 . . . . . . . . 62 I N . 50421 2 237 . 1 . 1 63 63 VAL H H 1 8.877 . . . . . . . . 63 V HN . 50421 2 238 . 1 . 1 63 63 VAL CA C 13 68.465 . . . . . . . . 63 V CA . 50421 2 239 . 1 . 1 63 63 VAL CB C 13 31.439 . . . . . . . . 63 V CB . 50421 2 240 . 1 . 1 63 63 VAL N N 15 121.583 . . . . . . . . 63 V N . 50421 2 241 . 1 . 1 64 64 GLN H H 1 8.123 . . . . . . . . 64 Q HN . 50421 2 242 . 1 . 1 64 64 GLN CA C 13 59.729 . . . . . . . . 64 Q CA . 50421 2 243 . 1 . 1 64 64 GLN CB C 13 28.492 . . . . . . . . 64 Q CB . 50421 2 244 . 1 . 1 64 64 GLN N N 15 119.063 . . . . . . . . 64 Q N . 50421 2 245 . 1 . 1 65 65 ALA H H 1 8.468 . . . . . . . . 65 A HN . 50421 2 246 . 1 . 1 65 65 ALA CA C 13 55.350 . . . . . . . . 65 A CA . 50421 2 247 . 1 . 1 65 65 ALA CB C 13 18.794 . . . . . . . . 65 A CB . 50421 2 248 . 1 . 1 65 65 ALA N N 15 121.352 . . . . . . . . 65 A N . 50421 2 249 . 1 . 1 66 66 CYS H H 1 9.251 . . . . . . . . 66 C HN . 50421 2 250 . 1 . 1 66 66 CYS CA C 13 52.485 . . . . . . . . 66 C CA . 50421 2 251 . 1 . 1 66 66 CYS CB C 13 31.367 . . . . . . . . 66 C CB . 50421 2 252 . 1 . 1 66 66 CYS N N 15 113.797 . . . . . . . . 66 C N . 50421 2 253 . 1 . 1 67 67 THR H H 1 8.342 . . . . . . . . 67 T HN . 50421 2 254 . 1 . 1 67 67 THR CA C 13 67.148 . . . . . . . . 67 T CA . 50421 2 255 . 1 . 1 67 67 THR CB C 13 69.220 . . . . . . . . 67 T CB . 50421 2 256 . 1 . 1 67 67 THR N N 15 115.703 . . . . . . . . 67 T N . 50421 2 257 . 1 . 1 68 68 GLN H H 1 7.317 . . . . . . . . 68 Q HN . 50421 2 258 . 1 . 1 68 68 GLN CA C 13 56.783 . . . . . . . . 68 Q CA . 50421 2 259 . 1 . 1 68 68 GLN CB C 13 29.404 . . . . . . . . 68 Q CB . 50421 2 260 . 1 . 1 68 68 GLN N N 15 116.443 . . . . . . . . 68 Q N . 50421 2 261 . 1 . 1 69 69 ASP H H 1 7.394 . . . . . . . . 69 D HN . 50421 2 262 . 1 . 1 69 69 ASP CA C 13 51.935 . . . . . . . . 69 D CA . 50421 2 263 . 1 . 1 69 69 ASP CB C 13 38.938 . . . . . . . . 69 D CB . 50421 2 264 . 1 . 1 69 69 ASP N N 15 117.772 . . . . . . . . 69 D N . 50421 2 265 . 1 . 1 70 70 LYS H H 1 8.583 . . . . . . . . 70 K HN . 50421 2 266 . 1 . 1 70 70 LYS CA C 13 60.585 . . . . . . . . 70 K CA . 50421 2 267 . 1 . 1 70 70 LYS CB C 13 33.618 . . . . . . . . 70 K CB . 50421 2 268 . 1 . 1 70 70 LYS N N 15 120.874 . . . . . . . . 70 K N . 50421 2 269 . 1 . 1 71 71 GLN H H 1 8.274 . . . . . . . . 71 Q HN . 50421 2 270 . 1 . 1 71 71 GLN CA C 13 55.769 . . . . . . . . 71 Q CA . 50421 2 271 . 1 . 1 71 71 GLN CB C 13 28.591 . . . . . . . . 71 Q CB . 50421 2 272 . 1 . 1 71 71 GLN N N 15 112.335 . . . . . . . . 71 Q N . 50421 2 273 . 1 . 1 72 72 ALA H H 1 7.392 . . . . . . . . 72 A HN . 50421 2 274 . 1 . 1 72 72 ALA CA C 13 52.010 . . . . . . . . 72 A CA . 50421 2 275 . 1 . 1 72 72 ALA CB C 13 19.591 . . . . . . . . 72 A CB . 50421 2 276 . 1 . 1 72 72 ALA N N 15 120.450 . . . . . . . . 72 A N . 50421 2 277 . 1 . 1 73 73 ASN H H 1 8.813 . . . . . . . . 73 N HN . 50421 2 278 . 1 . 1 73 73 ASN CA C 13 55.471 . . . . . . . . 73 N CA . 50421 2 279 . 1 . 1 73 73 ASN CB C 13 40.498 . . . . . . . . 73 N CB . 50421 2 280 . 1 . 1 73 73 ASN N N 15 118.409 . . . . . . . . 73 N N . 50421 2 281 . 1 . 1 74 74 PHE H H 1 8.526 . . . . . . . . 74 F HN . 50421 2 282 . 1 . 1 74 74 PHE CA C 13 55.468 . . . . . . . . 74 F CA . 50421 2 283 . 1 . 1 74 74 PHE CB C 13 46.785 . . . . . . . . 74 F CB . 50421 2 284 . 1 . 1 74 74 PHE N N 15 127.905 . . . . . . . . 74 F N . 50421 2 285 . 1 . 1 75 75 LYS H H 1 9.888 . . . . . . . . 75 K HN . 50421 2 286 . 1 . 1 75 75 LYS CA C 13 59.767 . . . . . . . . 75 K CA . 50421 2 287 . 1 . 1 75 75 LYS CB C 13 30.478 . . . . . . . . 75 K CB . 50421 2 288 . 1 . 1 75 75 LYS N N 15 121.389 . . . . . . . . 75 K N . 50421 2 289 . 1 . 1 76 76 ASP H H 1 8.594 . . . . . . . . 76 D HN . 50421 2 290 . 1 . 1 76 76 ASP CA C 13 56.773 . . . . . . . . 76 D CA . 50421 2 291 . 1 . 1 76 76 ASP CB C 13 38.742 . . . . . . . . 76 D CB . 50421 2 292 . 1 . 1 76 76 ASP N N 15 119.722 . . . . . . . . 76 D N . 50421 2 293 . 1 . 1 77 77 LYS H H 1 7.770 . . . . . . . . 77 K HN . 50421 2 294 . 1 . 1 77 77 LYS CA C 13 57.515 . . . . . . . . 77 K CA . 50421 2 295 . 1 . 1 77 77 LYS CB C 13 31.439 . . . . . . . . 77 K CB . 50421 2 296 . 1 . 1 77 77 LYS N N 15 121.609 . . . . . . . . 77 K N . 50421 2 297 . 1 . 1 78 78 VAL H H 1 8.135 . . . . . . . . 78 V HN . 50421 2 298 . 1 . 1 78 78 VAL CA C 13 66.820 . . . . . . . . 78 V CA . 50421 2 299 . 1 . 1 78 78 VAL CB C 13 31.501 . . . . . . . . 78 V CB . 50421 2 300 . 1 . 1 78 78 VAL N N 15 119.104 . . . . . . . . 78 V N . 50421 2 301 . 1 . 1 79 79 LYS H H 1 7.763 . . . . . . . . 79 K HN . 50421 2 302 . 1 . 1 79 79 LYS CA C 13 59.735 . . . . . . . . 79 K CA . 50421 2 303 . 1 . 1 79 79 LYS CB C 13 32.642 . . . . . . . . 79 K CB . 50421 2 304 . 1 . 1 79 79 LYS N N 15 117.209 . . . . . . . . 79 K N . 50421 2 305 . 1 . 1 80 80 GLY H H 1 8.010 . . . . . . . . 80 G HN . 50421 2 306 . 1 . 1 80 80 GLY CA C 13 47.148 . . . . . . . . 80 G CA . 50421 2 307 . 1 . 1 80 80 GLY N N 15 102.919 . . . . . . . . 80 G N . 50421 2 308 . 1 . 1 81 81 GLU H H 1 8.071 . . . . . . . . 81 E HN . 50421 2 309 . 1 . 1 81 81 GLU CA C 13 57.674 . . . . . . . . 81 E CA . 50421 2 310 . 1 . 1 81 81 GLU CB C 13 28.239 . . . . . . . . 81 E CB . 50421 2 311 . 1 . 1 81 81 GLU N N 15 117.914 . . . . . . . . 81 E N . 50421 2 312 . 1 . 1 82 82 TRP H H 1 8.899 . . . . . . . . 82 W HN . 50421 2 313 . 1 . 1 82 82 TRP CA C 13 60.671 . . . . . . . . 82 W CA . 50421 2 314 . 1 . 1 82 82 TRP CB C 13 29.053 . . . . . . . . 82 W CB . 50421 2 315 . 1 . 1 82 82 TRP N N 15 120.931 . . . . . . . . 82 W N . 50421 2 316 . 1 . 1 83 83 ASP H H 1 8.224 . . . . . . . . 83 D HN . 50421 2 317 . 1 . 1 83 83 ASP CA C 13 55.955 . . . . . . . . 83 D CA . 50421 2 318 . 1 . 1 83 83 ASP CB C 13 38.721 . . . . . . . . 83 D CB . 50421 2 319 . 1 . 1 83 83 ASP N N 15 114.232 . . . . . . . . 83 D N . 50421 2 320 . 1 . 1 84 84 LYS H H 1 7.430 . . . . . . . . 84 K HN . 50421 2 321 . 1 . 1 84 84 LYS CA C 13 58.489 . . . . . . . . 84 K CA . 50421 2 322 . 1 . 1 84 84 LYS CB C 13 33.147 . . . . . . . . 84 K CB . 50421 2 323 . 1 . 1 84 84 LYS N N 15 117.250 . . . . . . . . 84 K N . 50421 2 324 . 1 . 1 85 85 ILE H H 1 7.552 . . . . . . . . 85 I HN . 50421 2 325 . 1 . 1 85 85 ILE CA C 13 62.271 . . . . . . . . 85 I CA . 50421 2 326 . 1 . 1 85 85 ILE CB C 13 38.406 . . . . . . . . 85 I CB . 50421 2 327 . 1 . 1 85 85 ILE N N 15 115.790 . . . . . . . . 85 I N . 50421 2 328 . 1 . 1 86 86 LYS H H 1 7.988 . . . . . . . . 86 K HN . 50421 2 329 . 1 . 1 86 86 LYS CA C 13 57.171 . . . . . . . . 86 K CA . 50421 2 330 . 1 . 1 86 86 LYS CB C 13 32.203 . . . . . . . . 86 K CB . 50421 2 331 . 1 . 1 86 86 LYS N N 15 121.223 . . . . . . . . 86 K N . 50421 2 332 . 1 . 1 87 87 LYS H H 1 7.911 . . . . . . . . 87 K HN . 50421 2 333 . 1 . 1 87 87 LYS CA C 13 57.063 . . . . . . . . 87 K CA . 50421 2 334 . 1 . 1 87 87 LYS CB C 13 44.849 . . . . . . . . 87 K CB . 50421 2 335 . 1 . 1 87 87 LYS N N 15 119.005 . . . . . . . . 87 K N . 50421 2 336 . 1 . 1 88 88 ASP H H 1 8.206 . . . . . . . . 88 D HN . 50421 2 337 . 1 . 1 88 88 ASP CA C 13 53.467 . . . . . . . . 88 D CA . 50421 2 338 . 1 . 1 88 88 ASP CB C 13 38.889 . . . . . . . . 88 D CB . 50421 2 339 . 1 . 1 88 88 ASP N N 15 117.546 . . . . . . . . 88 D N . 50421 2 340 . 1 . 1 89 89 MET H H 1 7.916 . . . . . . . . 89 M HN . 50421 2 341 . 1 . 1 89 89 MET CA C 13 56.171 . . . . . . . . 89 M CA . 50421 2 342 . 1 . 1 89 89 MET CB C 13 33.598 . . . . . . . . 89 M CB . 50421 2 343 . 1 . 1 89 89 MET N N 15 121.300 . . . . . . . . 89 M N . 50421 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50421 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'HN, N, Ca and Cb shifts at pH 2.8' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _Assigned_chem_shift_list.Chem_shift_1H_err 0.07 _Assigned_chem_shift_list.Chem_shift_13C_err 0.20 _Assigned_chem_shift_list.Chem_shift_15N_err 0.44 _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 Shiftcor _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 3 '2D 1H-15N HSQC' . . . 50421 3 15 '3D HNCACB' . . . 50421 3 18 '3D CBCA(CO)NH' . . . 50421 3 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 4 $software_4 . . 50421 3 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 1 1 ALA C C 13 173.426 . . . . . . . . 1 A C . 50421 3 2 . 1 . 1 1 1 ALA CA C 13 51.927 . . . . . . . . 1 A CA . 50421 3 3 . 1 . 1 1 1 ALA CB C 13 19.579 . . . . . . . . 1 A CB . 50421 3 4 . 1 . 1 2 2 ASP H H 1 8.768 . . . . . . . . 2 D HN . 50421 3 5 . 1 . 1 2 2 ASP C C 13 174.959 . . . . . . . . 2 D C . 50421 3 6 . 1 . 1 2 2 ASP CA C 13 53.428 . . . . . . . . 2 D CA . 50421 3 7 . 1 . 1 2 2 ASP CB C 13 39.168 . . . . . . . . 2 D CB . 50421 3 8 . 1 . 1 2 2 ASP N N 15 118.696 . . . . . . . . 2 D N . 50421 3 9 . 1 . 1 3 3 ALA H H 1 8.514 . . . . . . . . 3 A HN . 50421 3 10 . 1 . 1 3 3 ALA C C 13 177.680 . . . . . . . . 3 A C . 50421 3 11 . 1 . 1 3 3 ALA CA C 13 53.120 . . . . . . . . 3 A CA . 50421 3 12 . 1 . 1 3 3 ALA CB C 13 19.346 . . . . . . . . 3 A CB . 50421 3 13 . 1 . 1 3 3 ALA N N 15 124.648 . . . . . . . . 3 A N . 50421 3 14 . 1 . 1 4 4 GLN H H 1 8.322 . . . . . . . . 4 Q HN . 50421 3 15 . 1 . 1 4 4 GLN C C 13 176.050 . . . . . . . . 4 Q C . 50421 3 16 . 1 . 1 4 4 GLN CA C 13 56.436 . . . . . . . . 4 Q CA . 50421 3 17 . 1 . 1 4 4 GLN CB C 13 29.579 . . . . . . . . 4 Q CB . 50421 3 18 . 1 . 1 4 4 GLN N N 15 118.538 . . . . . . . . 4 Q N . 50421 3 19 . 1 . 1 5 5 LYS H H 1 8.218 . . . . . . . . 5 K HN . 50421 3 20 . 1 . 1 5 5 LYS C C 13 176.259 . . . . . . . . 5 K C . 50421 3 21 . 1 . 1 5 5 LYS CA C 13 56.565 . . . . . . . . 5 K CA . 50421 3 22 . 1 . 1 5 5 LYS CB C 13 33.218 . . . . . . . . 5 K CB . 50421 3 23 . 1 . 1 5 5 LYS N N 15 121.551 . . . . . . . . 5 K N . 50421 3 24 . 1 . 1 6 6 ALA H H 1 8.210 . . . . . . . . 6 A HN . 50421 3 25 . 1 . 1 6 6 ALA C C 13 177.402 . . . . . . . . 6 A C . 50421 3 26 . 1 . 1 6 6 ALA CA C 13 52.743 . . . . . . . . 6 A CA . 50421 3 27 . 1 . 1 6 6 ALA CB C 13 19.468 . . . . . . . . 6 A CB . 50421 3 28 . 1 . 1 6 6 ALA N N 15 124.074 . . . . . . . . 6 A N . 50421 3 29 . 1 . 1 7 7 ALA H H 1 8.191 . . . . . . . . 7 A HN . 50421 3 30 . 1 . 1 7 7 ALA C C 13 177.582 . . . . . . . . 7 A C . 50421 3 31 . 1 . 1 7 7 ALA CA C 13 52.728 . . . . . . . . 7 A CA . 50421 3 32 . 1 . 1 7 7 ALA CB C 13 19.536 . . . . . . . . 7 A CB . 50421 3 33 . 1 . 1 7 7 ALA N N 15 122.328 . . . . . . . . 7 A N . 50421 3 34 . 1 . 1 8 8 ASP H H 1 8.307 . . . . . . . . 8 D HN . 50421 3 35 . 1 . 1 8 8 ASP C C 13 174.906 . . . . . . . . 8 D C . 50421 3 36 . 1 . 1 8 8 ASP CA C 13 53.330 . . . . . . . . 8 D CA . 50421 3 37 . 1 . 1 8 8 ASP CB C 13 38.695 . . . . . . . . 8 D CB . 50421 3 38 . 1 . 1 8 8 ASP N N 15 117.621 . . . . . . . . 8 D N . 50421 3 39 . 1 . 1 9 9 ASN H H 1 8.386 . . . . . . . . 9 N HN . 50421 3 40 . 1 . 1 9 9 ASN C C 13 175.205 . . . . . . . . 9 N C . 50421 3 41 . 1 . 1 9 9 ASN CA C 13 53.646 . . . . . . . . 9 N CA . 50421 3 42 . 1 . 1 9 9 ASN CB C 13 38.671 . . . . . . . . 9 N CB . 50421 3 43 . 1 . 1 9 9 ASN N N 15 118.755 . . . . . . . . 9 N N . 50421 3 44 . 1 . 1 10 10 LYS H H 1 8.290 . . . . . . . . 10 K HN . 50421 3 45 . 1 . 1 10 10 LYS C C 13 175.593 . . . . . . . . 10 K C . 50421 3 46 . 1 . 1 10 10 LYS CA C 13 56.050 . . . . . . . . 10 K CA . 50421 3 47 . 1 . 1 10 10 LYS CB C 13 33.024 . . . . . . . . 10 K CB . 50421 3 48 . 1 . 1 10 10 LYS N N 15 120.505 . . . . . . . . 10 K N . 50421 3 49 . 1 . 1 11 11 LYS H H 1 8.145 . . . . . . . . 11 K HN . 50421 3 50 . 1 . 1 11 11 LYS C C 13 174.391 . . . . . . . . 11 K C . 50421 3 51 . 1 . 1 11 11 LYS CA C 13 54.580 . . . . . . . . 11 K CA . 50421 3 52 . 1 . 1 11 11 LYS CB C 13 33.827 . . . . . . . . 11 K CB . 50421 3 53 . 1 . 1 11 11 LYS N N 15 121.646 . . . . . . . . 11 K N . 50421 3 54 . 1 . 1 12 12 PRO C C 13 177.872 . . . . . . . . 12 P C . 50421 3 55 . 1 . 1 12 12 PRO CA C 13 63.788 . . . . . . . . 12 P CA . 50421 3 56 . 1 . 1 12 12 PRO CB C 13 33.108 . . . . . . . . 12 P CB . 50421 3 57 . 1 . 1 13 13 VAL H H 1 7.718 . . . . . . . . 13 V HN . 50421 3 58 . 1 . 1 13 13 VAL C C 13 177.924 . . . . . . . . 13 V C . 50421 3 59 . 1 . 1 13 13 VAL CA C 13 65.383 . . . . . . . . 13 V CA . 50421 3 60 . 1 . 1 13 13 VAL CB C 13 31.224 . . . . . . . . 13 V CB . 50421 3 61 . 1 . 1 13 13 VAL N N 15 124.376 . . . . . . . . 13 V N . 50421 3 62 . 1 . 1 14 14 ASN H H 1 9.861 . . . . . . . . 14 N HN . 50421 3 63 . 1 . 1 14 14 ASN C C 13 175.867 . . . . . . . . 14 N C . 50421 3 64 . 1 . 1 14 14 ASN CA C 13 55.571 . . . . . . . . 14 N CA . 50421 3 65 . 1 . 1 14 14 ASN CB C 13 38.026 . . . . . . . . 14 N CB . 50421 3 66 . 1 . 1 14 14 ASN N N 15 120.018 . . . . . . . . 14 N N . 50421 3 67 . 1 . 1 15 15 SER H H 1 8.360 . . . . . . . . 15 S HN . 50421 3 68 . 1 . 1 15 15 SER C C 13 174.599 . . . . . . . . 15 S C . 50421 3 69 . 1 . 1 15 15 SER CA C 13 58.456 . . . . . . . . 15 S CA . 50421 3 70 . 1 . 1 15 15 SER CB C 13 64.931 . . . . . . . . 15 S CB . 50421 3 71 . 1 . 1 15 15 SER N N 15 112.669 . . . . . . . . 15 S N . 50421 3 72 . 1 . 1 16 16 TRP H H 1 8.148 . . . . . . . . 16 W HN . 50421 3 73 . 1 . 1 16 16 TRP C C 13 179.015 . . . . . . . . 16 W C . 50421 3 74 . 1 . 1 16 16 TRP CA C 13 57.462 . . . . . . . . 16 W CA . 50421 3 75 . 1 . 1 16 16 TRP CB C 13 30.531 . . . . . . . . 16 W CB . 50421 3 76 . 1 . 1 16 16 TRP N N 15 122.434 . . . . . . . . 16 W N . 50421 3 77 . 1 . 1 17 17 THR H H 1 9.785 . . . . . . . . 17 T HN . 50421 3 78 . 1 . 1 17 17 THR C C 13 177.695 . . . . . . . . 17 T C . 50421 3 79 . 1 . 1 17 17 THR CA C 13 60.863 . . . . . . . . 17 T CA . 50421 3 80 . 1 . 1 17 17 THR CB C 13 72.806 . . . . . . . . 17 T CB . 50421 3 81 . 1 . 1 17 17 THR N N 15 113.403 . . . . . . . . 17 T N . 50421 3 82 . 1 . 1 18 18 CYS H H 1 9.482 . . . . . . . . 18 C HN . 50421 3 83 . 1 . 1 18 18 CYS C C 13 176.126 . . . . . . . . 18 C C . 50421 3 84 . 1 . 1 18 18 CYS CA C 13 60.005 . . . . . . . . 18 C CA . 50421 3 85 . 1 . 1 18 18 CYS CB C 13 33.607 . . . . . . . . 18 C CB . 50421 3 86 . 1 . 1 18 18 CYS N N 15 120.898 . . . . . . . . 18 C N . 50421 3 87 . 1 . 1 19 19 GLU H H 1 8.601 . . . . . . . . 19 E HN . 50421 3 88 . 1 . 1 19 19 GLU C C 13 177.376 . . . . . . . . 19 E C . 50421 3 89 . 1 . 1 19 19 GLU CA C 13 59.529 . . . . . . . . 19 E CA . 50421 3 90 . 1 . 1 19 19 GLU CB C 13 28.181 . . . . . . . . 19 E CB . 50421 3 91 . 1 . 1 19 19 GLU N N 15 119.906 . . . . . . . . 19 E N . 50421 3 92 . 1 . 1 20 20 ASP H H 1 7.462 . . . . . . . . 20 D HN . 50421 3 93 . 1 . 1 20 20 ASP C C 13 177.875 . . . . . . . . 20 D C . 50421 3 94 . 1 . 1 20 20 ASP CA C 13 57.638 . . . . . . . . 20 D CA . 50421 3 95 . 1 . 1 20 20 ASP CB C 13 39.954 . . . . . . . . 20 D CB . 50421 3 96 . 1 . 1 20 20 ASP N N 15 118.032 . . . . . . . . 20 D N . 50421 3 97 . 1 . 1 21 21 PHE H H 1 7.278 . . . . . . . . 21 F HN . 50421 3 98 . 1 . 1 21 21 PHE C C 13 176.414 . . . . . . . . 21 F C . 50421 3 99 . 1 . 1 21 21 PHE CA C 13 59.562 . . . . . . . . 21 F CA . 50421 3 100 . 1 . 1 21 21 PHE CB C 13 39.426 . . . . . . . . 21 F CB . 50421 3 101 . 1 . 1 21 21 PHE N N 15 118.086 . . . . . . . . 21 F N . 50421 3 102 . 1 . 1 22 22 LEU H H 1 8.151 . . . . . . . . 22 L HN . 50421 3 103 . 1 . 1 22 22 LEU C C 13 176.711 . . . . . . . . 22 L C . 50421 3 104 . 1 . 1 22 22 LEU CA C 13 56.209 . . . . . . . . 22 L CA . 50421 3 105 . 1 . 1 22 22 LEU CB C 13 41.248 . . . . . . . . 22 L CB . 50421 3 106 . 1 . 1 22 22 LEU N N 15 116.986 . . . . . . . . 22 L N . 50421 3 107 . 1 . 1 23 23 ALA H H 1 6.978 . . . . . . . . 23 A HN . 50421 3 108 . 1 . 1 23 23 ALA C C 13 177.960 . . . . . . . . 23 A C . 50421 3 109 . 1 . 1 23 23 ALA CA C 13 52.307 . . . . . . . . 23 A CA . 50421 3 110 . 1 . 1 23 23 ALA CB C 13 19.035 . . . . . . . . 23 A CB . 50421 3 111 . 1 . 1 23 23 ALA N N 15 117.599 . . . . . . . . 23 A N . 50421 3 112 . 1 . 1 24 24 VAL H H 1 7.234 . . . . . . . . 24 V HN . 50421 3 113 . 1 . 1 24 24 VAL C C 13 175.318 . . . . . . . . 24 V C . 50421 3 114 . 1 . 1 24 24 VAL CA C 13 62.768 . . . . . . . . 24 V CA . 50421 3 115 . 1 . 1 24 24 VAL CB C 13 32.151 . . . . . . . . 24 V CB . 50421 3 116 . 1 . 1 24 24 VAL N N 15 120.805 . . . . . . . . 24 V N . 50421 3 117 . 1 . 1 25 25 ASP H H 1 8.571 . . . . . . . . 25 D HN . 50421 3 118 . 1 . 1 25 25 ASP C C 13 177.384 . . . . . . . . 25 D C . 50421 3 119 . 1 . 1 25 25 ASP CA C 13 54.737 . . . . . . . . 25 D CA . 50421 3 120 . 1 . 1 25 25 ASP CB C 13 40.281 . . . . . . . . 25 D CB . 50421 3 121 . 1 . 1 25 25 ASP N N 15 124.325 . . . . . . . . 25 D N . 50421 3 122 . 1 . 1 26 26 GLU H H 1 8.864 . . . . . . . . 26 E HN . 50421 3 123 . 1 . 1 26 26 GLU C C 13 178.673 . . . . . . . . 26 E C . 50421 3 124 . 1 . 1 26 26 GLU CA C 13 60.292 . . . . . . . . 26 E CA . 50421 3 125 . 1 . 1 26 26 GLU CB C 13 28.077 . . . . . . . . 26 E CB . 50421 3 126 . 1 . 1 26 26 GLU N N 15 124.271 . . . . . . . . 26 E N . 50421 3 127 . 1 . 1 27 27 SER H H 1 8.427 . . . . . . . . 27 S HN . 50421 3 128 . 1 . 1 27 27 SER C C 13 175.424 . . . . . . . . 27 S C . 50421 3 129 . 1 . 1 27 27 SER CA C 13 61.044 . . . . . . . . 27 S CA . 50421 3 130 . 1 . 1 27 27 SER CB C 13 62.661 . . . . . . . . 27 S CB . 50421 3 131 . 1 . 1 27 27 SER N N 15 111.991 . . . . . . . . 27 S N . 50421 3 132 . 1 . 1 28 28 PHE H H 1 8.256 . . . . . . . . 28 F HN . 50421 3 133 . 1 . 1 28 28 PHE C C 13 176.089 . . . . . . . . 28 F C . 50421 3 134 . 1 . 1 28 28 PHE CA C 13 58.309 . . . . . . . . 28 F CA . 50421 3 135 . 1 . 1 28 28 PHE CB C 13 41.132 . . . . . . . . 28 F CB . 50421 3 136 . 1 . 1 28 28 PHE N N 15 117.115 . . . . . . . . 28 F N . 50421 3 137 . 1 . 1 29 29 GLN H H 1 7.821 . . . . . . . . 29 Q HN . 50421 3 138 . 1 . 1 29 29 GLN C C 13 175.703 . . . . . . . . 29 Q C . 50421 3 139 . 1 . 1 29 29 GLN CA C 13 62.231 . . . . . . . . 29 Q CA . 50421 3 140 . 1 . 1 29 29 GLN CB C 13 25.815 . . . . . . . . 29 Q CB . 50421 3 141 . 1 . 1 29 29 GLN N N 15 122.113 . . . . . . . . 29 Q N . 50421 3 142 . 1 . 1 30 30 PRO C C 13 178.087 . . . . . . . . 30 P C . 50421 3 143 . 1 . 1 30 30 PRO CA C 13 65.738 . . . . . . . . 30 P CA . 50421 3 144 . 1 . 1 30 30 PRO CB C 13 31.121 . . . . . . . . 30 P CB . 50421 3 145 . 1 . 1 31 31 THR H H 1 7.026 . . . . . . . . 31 T HN . 50421 3 146 . 1 . 1 31 31 THR C C 13 176.058 . . . . . . . . 31 T C . 50421 3 147 . 1 . 1 31 31 THR CA C 13 66.693 . . . . . . . . 31 T CA . 50421 3 148 . 1 . 1 31 31 THR CB C 13 68.154 . . . . . . . . 31 T CB . 50421 3 149 . 1 . 1 31 31 THR N N 15 112.355 . . . . . . . . 31 T N . 50421 3 150 . 1 . 1 32 32 ALA H H 1 8.292 . . . . . . . . 32 A HN . 50421 3 151 . 1 . 1 32 32 ALA C C 13 178.461 . . . . . . . . 32 A C . 50421 3 152 . 1 . 1 32 32 ALA CA C 13 56.020 . . . . . . . . 32 A CA . 50421 3 153 . 1 . 1 32 32 ALA CB C 13 18.284 . . . . . . . . 32 A CB . 50421 3 154 . 1 . 1 32 32 ALA N N 15 123.754 . . . . . . . . 32 A N . 50421 3 155 . 1 . 1 33 33 VAL H H 1 8.159 . . . . . . . . 33 V HN . 50421 3 156 . 1 . 1 33 33 VAL C C 13 177.751 . . . . . . . . 33 V C . 50421 3 157 . 1 . 1 33 33 VAL CA C 13 67.590 . . . . . . . . 33 V CA . 50421 3 158 . 1 . 1 33 33 VAL CB C 13 32.039 . . . . . . . . 33 V CB . 50421 3 159 . 1 . 1 33 33 VAL N N 15 117.309 . . . . . . . . 33 V N . 50421 3 160 . 1 . 1 34 34 GLY H H 1 8.978 . . . . . . . . 34 G HN . 50421 3 161 . 1 . 1 34 34 GLY C C 13 173.940 . . . . . . . . 34 G C . 50421 3 162 . 1 . 1 34 34 GLY CA C 13 47.718 . . . . . . . . 34 G CA . 50421 3 163 . 1 . 1 34 34 GLY N N 15 104.714 . . . . . . . . 34 G N . 50421 3 164 . 1 . 1 35 35 PHE H H 1 8.514 . . . . . . . . 35 F HN . 50421 3 165 . 1 . 1 35 35 PHE C C 13 176.494 . . . . . . . . 35 F C . 50421 3 166 . 1 . 1 35 35 PHE CA C 13 61.326 . . . . . . . . 35 F CA . 50421 3 167 . 1 . 1 35 35 PHE CB C 13 40.934 . . . . . . . . 35 F CB . 50421 3 168 . 1 . 1 35 35 PHE N N 15 121.699 . . . . . . . . 35 F N . 50421 3 169 . 1 . 1 36 36 ALA H H 1 8.073 . . . . . . . . 36 A HN . 50421 3 170 . 1 . 1 36 36 ALA C C 13 179.224 . . . . . . . . 36 A C . 50421 3 171 . 1 . 1 36 36 ALA CA C 13 55.474 . . . . . . . . 36 A CA . 50421 3 172 . 1 . 1 36 36 ALA CB C 13 18.404 . . . . . . . . 36 A CB . 50421 3 173 . 1 . 1 36 36 ALA N N 15 117.260 . . . . . . . . 36 A N . 50421 3 174 . 1 . 1 37 37 GLU H H 1 8.292 . . . . . . . . 37 E HN . 50421 3 175 . 1 . 1 37 37 GLU C C 13 178.137 . . . . . . . . 37 E C . 50421 3 176 . 1 . 1 37 37 GLU CA C 13 58.624 . . . . . . . . 37 E CA . 50421 3 177 . 1 . 1 37 37 GLU CB C 13 27.540 . . . . . . . . 37 E CB . 50421 3 178 . 1 . 1 37 37 GLU N N 15 116.305 . . . . . . . . 37 E N . 50421 3 179 . 1 . 1 38 38 ALA H H 1 7.914 . . . . . . . . 38 A HN . 50421 3 180 . 1 . 1 38 38 ALA C C 13 179.670 . . . . . . . . 38 A C . 50421 3 181 . 1 . 1 38 38 ALA CA C 13 55.190 . . . . . . . . 38 A CA . 50421 3 182 . 1 . 1 38 38 ALA CB C 13 18.338 . . . . . . . . 38 A CB . 50421 3 183 . 1 . 1 38 38 ALA N N 15 121.505 . . . . . . . . 38 A N . 50421 3 184 . 1 . 1 39 39 LEU H H 1 7.476 . . . . . . . . 39 L HN . 50421 3 185 . 1 . 1 39 39 LEU C C 13 178.123 . . . . . . . . 39 L C . 50421 3 186 . 1 . 1 39 39 LEU CA C 13 57.057 . . . . . . . . 39 L CA . 50421 3 187 . 1 . 1 39 39 LEU CB C 13 42.435 . . . . . . . . 39 L CB . 50421 3 188 . 1 . 1 39 39 LEU N N 15 113.556 . . . . . . . . 39 L N . 50421 3 189 . 1 . 1 40 40 ASN H H 1 7.187 . . . . . . . . 40 N HN . 50421 3 190 . 1 . 1 40 40 ASN C C 13 174.974 . . . . . . . . 40 N C . 50421 3 191 . 1 . 1 40 40 ASN CA C 13 53.732 . . . . . . . . 40 N CA . 50421 3 192 . 1 . 1 40 40 ASN CB C 13 39.954 . . . . . . . . 40 N CB . 50421 3 193 . 1 . 1 40 40 ASN N N 15 112.598 . . . . . . . . 40 N N . 50421 3 194 . 1 . 1 41 41 ASN H H 1 7.458 . . . . . . . . 41 N HN . 50421 3 195 . 1 . 1 41 41 ASN C C 13 175.185 . . . . . . . . 41 N C . 50421 3 196 . 1 . 1 41 41 ASN CA C 13 53.626 . . . . . . . . 41 N CA . 50421 3 197 . 1 . 1 41 41 ASN CB C 13 40.077 . . . . . . . . 41 N CB . 50421 3 198 . 1 . 1 41 41 ASN N N 15 117.890 . . . . . . . . 41 N N . 50421 3 199 . 1 . 1 42 42 LYS H H 1 7.863 . . . . . . . . 42 K HN . 50421 3 200 . 1 . 1 42 42 LYS C C 13 176.248 . . . . . . . . 42 K C . 50421 3 201 . 1 . 1 42 42 LYS CA C 13 57.887 . . . . . . . . 42 K CA . 50421 3 202 . 1 . 1 42 42 LYS CB C 13 32.366 . . . . . . . . 42 K CB . 50421 3 203 . 1 . 1 42 42 LYS N N 15 119.039 . . . . . . . . 42 K N . 50421 3 204 . 1 . 1 43 43 ASP H H 1 8.182 . . . . . . . . 43 D HN . 50421 3 205 . 1 . 1 43 43 ASP C C 13 175.757 . . . . . . . . 43 D C . 50421 3 206 . 1 . 1 43 43 ASP CA C 13 54.612 . . . . . . . . 43 D CA . 50421 3 207 . 1 . 1 43 43 ASP CB C 13 39.133 . . . . . . . . 43 D CB . 50421 3 208 . 1 . 1 43 43 ASP N N 15 116.952 . . . . . . . . 43 D N . 50421 3 209 . 1 . 1 44 44 LYS H H 1 8.077 . . . . . . . . 44 K HN . 50421 3 210 . 1 . 1 44 44 LYS C C 13 175.584 . . . . . . . . 44 K C . 50421 3 211 . 1 . 1 44 44 LYS CA C 13 54.612 . . . . . . . . 44 K CA . 50421 3 212 . 1 . 1 44 44 LYS CB C 13 32.144 . . . . . . . . 44 K CB . 50421 3 213 . 1 . 1 44 44 LYS N N 15 119.828 . . . . . . . . 44 K N . 50421 3 214 . 1 . 1 45 45 PRO C C 13 177.677 . . . . . . . . 45 P C . 50421 3 215 . 1 . 1 45 45 PRO CA C 13 65.794 . . . . . . . . 45 P CA . 50421 3 216 . 1 . 1 45 45 PRO CB C 13 32.061 . . . . . . . . 45 P CB . 50421 3 217 . 1 . 1 46 46 GLU H H 1 8.969 . . . . . . . . 46 E HN . 50421 3 218 . 1 . 1 46 46 GLU C C 13 175.389 . . . . . . . . 46 E C . 50421 3 219 . 1 . 1 46 46 GLU CA C 13 58.061 . . . . . . . . 46 E CA . 50421 3 220 . 1 . 1 46 46 GLU CB C 13 27.815 . . . . . . . . 46 E CB . 50421 3 221 . 1 . 1 46 46 GLU N N 15 113.808 . . . . . . . . 46 E N . 50421 3 222 . 1 . 1 47 47 ASP H H 1 7.696 . . . . . . . . 47 D HN . 50421 3 223 . 1 . 1 47 47 ASP C C 13 175.103 . . . . . . . . 47 D C . 50421 3 224 . 1 . 1 47 47 ASP CA C 13 52.816 . . . . . . . . 47 D CA . 50421 3 225 . 1 . 1 47 47 ASP CB C 13 40.655 . . . . . . . . 47 D CB . 50421 3 226 . 1 . 1 47 47 ASP N N 15 114.724 . . . . . . . . 47 D N . 50421 3 227 . 1 . 1 48 48 ALA H H 1 7.106 . . . . . . . . 48 A HN . 50421 3 228 . 1 . 1 48 48 ALA C C 13 176.538 . . . . . . . . 48 A C . 50421 3 229 . 1 . 1 48 48 ALA CA C 13 53.835 . . . . . . . . 48 A CA . 50421 3 230 . 1 . 1 48 48 ALA CB C 13 20.332 . . . . . . . . 48 A CB . 50421 3 231 . 1 . 1 48 48 ALA N N 15 121.877 . . . . . . . . 48 A N . 50421 3 232 . 1 . 1 49 49 VAL H H 1 8.504 . . . . . . . . 49 V HN . 50421 3 233 . 1 . 1 49 49 VAL C C 13 173.953 . . . . . . . . 49 V C . 50421 3 234 . 1 . 1 49 49 VAL CA C 13 61.270 . . . . . . . . 49 V CA . 50421 3 235 . 1 . 1 49 49 VAL CB C 13 34.768 . . . . . . . . 49 V CB . 50421 3 236 . 1 . 1 49 49 VAL N N 15 122.068 . . . . . . . . 49 V N . 50421 3 237 . 1 . 1 50 50 LEU H H 1 8.910 . . . . . . . . 50 L HN . 50421 3 238 . 1 . 1 50 50 LEU C C 13 173.952 . . . . . . . . 50 L C . 50421 3 239 . 1 . 1 50 50 LEU CA C 13 53.668 . . . . . . . . 50 L CA . 50421 3 240 . 1 . 1 50 50 LEU CB C 13 42.137 . . . . . . . . 50 L CB . 50421 3 241 . 1 . 1 50 50 LEU N N 15 126.982 . . . . . . . . 50 L N . 50421 3 242 . 1 . 1 51 51 ASP H H 1 8.594 . . . . . . . . 51 D HN . 50421 3 243 . 1 . 1 51 51 ASP C C 13 175.693 . . . . . . . . 51 D C . 50421 3 244 . 1 . 1 51 51 ASP CA C 13 51.364 . . . . . . . . 51 D CA . 50421 3 245 . 1 . 1 51 51 ASP CB C 13 39.327 . . . . . . . . 51 D CB . 50421 3 246 . 1 . 1 51 51 ASP N N 15 126.806 . . . . . . . . 51 D N . 50421 3 247 . 1 . 1 52 52 VAL H H 1 8.326 . . . . . . . . 52 V HN . 50421 3 248 . 1 . 1 52 52 VAL C C 13 176.882 . . . . . . . . 52 V C . 50421 3 249 . 1 . 1 52 52 VAL CA C 13 67.049 . . . . . . . . 52 V CA . 50421 3 250 . 1 . 1 52 52 VAL CB C 13 31.383 . . . . . . . . 52 V CB . 50421 3 251 . 1 . 1 52 52 VAL N N 15 122.257 . . . . . . . . 52 V N . 50421 3 252 . 1 . 1 53 53 GLN H H 1 8.295 . . . . . . . . 53 Q HN . 50421 3 253 . 1 . 1 53 53 GLN C C 13 179.072 . . . . . . . . 53 Q C . 50421 3 254 . 1 . 1 53 53 GLN CA C 13 58.991 . . . . . . . . 53 Q CA . 50421 3 255 . 1 . 1 53 53 GLN CB C 13 27.884 . . . . . . . . 53 Q CB . 50421 3 256 . 1 . 1 53 53 GLN N N 15 118.503 . . . . . . . . 53 Q N . 50421 3 257 . 1 . 1 54 54 GLY H H 1 7.965 . . . . . . . . 54 G HN . 50421 3 258 . 1 . 1 54 54 GLY C C 13 175.313 . . . . . . . . 54 G C . 50421 3 259 . 1 . 1 54 54 GLY CA C 13 47.812 . . . . . . . . 54 G CA . 50421 3 260 . 1 . 1 54 54 GLY N N 15 108.537 . . . . . . . . 54 G N . 50421 3 261 . 1 . 1 55 55 ILE H H 1 8.279 . . . . . . . . 55 I HN . 50421 3 262 . 1 . 1 55 55 ILE C C 13 179.101 . . . . . . . . 55 I C . 50421 3 263 . 1 . 1 55 55 ILE CA C 13 65.202 . . . . . . . . 55 I CA . 50421 3 264 . 1 . 1 55 55 ILE CB C 13 37.770 . . . . . . . . 55 I CB . 50421 3 265 . 1 . 1 55 55 ILE N N 15 121.648 . . . . . . . . 55 I N . 50421 3 266 . 1 . 1 56 56 ALA H H 1 8.560 . . . . . . . . 56 A HN . 50421 3 267 . 1 . 1 56 56 ALA C C 13 179.770 . . . . . . . . 56 A C . 50421 3 268 . 1 . 1 56 56 ALA CA C 13 55.461 . . . . . . . . 56 A CA . 50421 3 269 . 1 . 1 56 56 ALA CB C 13 18.726 . . . . . . . . 56 A CB . 50421 3 270 . 1 . 1 56 56 ALA N N 15 123.306 . . . . . . . . 56 A N . 50421 3 271 . 1 . 1 57 57 THR H H 1 8.027 . . . . . . . . 57 T HN . 50421 3 272 . 1 . 1 57 57 THR C C 13 176.160 . . . . . . . . 57 T C . 50421 3 273 . 1 . 1 57 57 THR CA C 13 65.892 . . . . . . . . 57 T CA . 50421 3 274 . 1 . 1 57 57 THR CB C 13 69.622 . . . . . . . . 57 T CB . 50421 3 275 . 1 . 1 57 57 THR N N 15 112.095 . . . . . . . . 57 T N . 50421 3 276 . 1 . 1 58 58 VAL H H 1 8.597 . . . . . . . . 58 V HN . 50421 3 277 . 1 . 1 58 58 VAL C C 13 177.275 . . . . . . . . 58 V C . 50421 3 278 . 1 . 1 58 58 VAL CA C 13 64.124 . . . . . . . . 58 V CA . 50421 3 279 . 1 . 1 58 58 VAL CB C 13 32.573 . . . . . . . . 58 V CB . 50421 3 280 . 1 . 1 58 58 VAL N N 15 117.264 . . . . . . . . 58 V N . 50421 3 281 . 1 . 1 59 59 THR H H 1 8.046 . . . . . . . . 59 T HN . 50421 3 282 . 1 . 1 59 59 THR C C 13 173.448 . . . . . . . . 59 T C . 50421 3 283 . 1 . 1 59 59 THR CA C 13 72.048 . . . . . . . . 59 T CA . 50421 3 284 . 1 . 1 59 59 THR CB C 13 66.364 . . . . . . . . 59 T CB . 50421 3 285 . 1 . 1 59 59 THR N N 15 117.686 . . . . . . . . 59 T N . 50421 3 286 . 1 . 1 60 60 PRO C C 13 179.149 . . . . . . . . 60 P C . 50421 3 287 . 1 . 1 60 60 PRO CA C 13 66.170 . . . . . . . . 60 P CA . 50421 3 288 . 1 . 1 60 60 PRO CB C 13 31.271 . . . . . . . . 60 P CB . 50421 3 289 . 1 . 1 61 61 ALA H H 1 6.882 . . . . . . . . 61 A HN . 50421 3 290 . 1 . 1 61 61 ALA C C 13 180.746 . . . . . . . . 61 A C . 50421 3 291 . 1 . 1 61 61 ALA CA C 13 54.975 . . . . . . . . 61 A CA . 50421 3 292 . 1 . 1 61 61 ALA CB C 13 18.246 . . . . . . . . 61 A CB . 50421 3 293 . 1 . 1 61 61 ALA N N 15 119.350 . . . . . . . . 61 A N . 50421 3 294 . 1 . 1 62 62 ILE H H 1 8.431 . . . . . . . . 62 I HN . 50421 3 295 . 1 . 1 62 62 ILE C C 13 177.902 . . . . . . . . 62 I C . 50421 3 296 . 1 . 1 62 62 ILE CA C 13 65.020 . . . . . . . . 62 I CA . 50421 3 297 . 1 . 1 62 62 ILE CB C 13 37.743 . . . . . . . . 62 I CB . 50421 3 298 . 1 . 1 62 62 ILE N N 15 120.952 . . . . . . . . 62 I N . 50421 3 299 . 1 . 1 63 63 VAL H H 1 8.821 . . . . . . . . 63 V HN . 50421 3 300 . 1 . 1 63 63 VAL C C 13 179.100 . . . . . . . . 63 V C . 50421 3 301 . 1 . 1 63 63 VAL CA C 13 68.349 . . . . . . . . 63 V CA . 50421 3 302 . 1 . 1 63 63 VAL CB C 13 32.019 . . . . . . . . 63 V CB . 50421 3 303 . 1 . 1 63 63 VAL N N 15 121.571 . . . . . . . . 63 V N . 50421 3 304 . 1 . 1 64 64 GLN H H 1 8.077 . . . . . . . . 64 Q HN . 50421 3 305 . 1 . 1 64 64 GLN C C 13 178.442 . . . . . . . . 64 Q C . 50421 3 306 . 1 . 1 64 64 GLN CA C 13 59.682 . . . . . . . . 64 Q CA . 50421 3 307 . 1 . 1 64 64 GLN CB C 13 28.695 . . . . . . . . 64 Q CB . 50421 3 308 . 1 . 1 64 64 GLN N N 15 119.071 . . . . . . . . 64 Q N . 50421 3 309 . 1 . 1 65 65 ALA H H 1 8.412 . . . . . . . . 65 A HN . 50421 3 310 . 1 . 1 65 65 ALA C C 13 181.601 . . . . . . . . 65 A C . 50421 3 311 . 1 . 1 65 65 ALA CA C 13 55.296 . . . . . . . . 65 A CA . 50421 3 312 . 1 . 1 65 65 ALA CB C 13 18.888 . . . . . . . . 65 A CB . 50421 3 313 . 1 . 1 65 65 ALA N N 15 121.325 . . . . . . . . 65 A N . 50421 3 314 . 1 . 1 66 66 CYS H H 1 9.191 . . . . . . . . 66 C HN . 50421 3 315 . 1 . 1 66 66 CYS C C 13 176.360 . . . . . . . . 66 C C . 50421 3 316 . 1 . 1 66 66 CYS CA C 13 52.512 . . . . . . . . 66 C CA . 50421 3 317 . 1 . 1 66 66 CYS CB C 13 31.413 . . . . . . . . 66 C CB . 50421 3 318 . 1 . 1 66 66 CYS N N 15 113.786 . . . . . . . . 66 C N . 50421 3 319 . 1 . 1 67 67 THR H H 1 8.283 . . . . . . . . 67 T HN . 50421 3 320 . 1 . 1 67 67 THR C C 13 175.158 . . . . . . . . 67 T C . 50421 3 321 . 1 . 1 67 67 THR CA C 13 66.904 . . . . . . . . 67 T CA . 50421 3 322 . 1 . 1 67 67 THR CB C 13 69.093 . . . . . . . . 67 T CB . 50421 3 323 . 1 . 1 67 67 THR N N 15 115.694 . . . . . . . . 67 T N . 50421 3 324 . 1 . 1 68 68 GLN H H 1 7.254 . . . . . . . . 68 Q HN . 50421 3 325 . 1 . 1 68 68 GLN C C 13 175.548 . . . . . . . . 68 Q C . 50421 3 326 . 1 . 1 68 68 GLN CA C 13 56.780 . . . . . . . . 68 Q CA . 50421 3 327 . 1 . 1 68 68 GLN CB C 13 29.402 . . . . . . . . 68 Q CB . 50421 3 328 . 1 . 1 68 68 GLN N N 15 116.417 . . . . . . . . 68 Q N . 50421 3 329 . 1 . 1 69 69 ASP H H 1 7.330 . . . . . . . . 69 D HN . 50421 3 330 . 1 . 1 69 69 ASP C C 13 174.572 . . . . . . . . 69 D C . 50421 3 331 . 1 . 1 69 69 ASP CA C 13 51.935 . . . . . . . . 69 D CA . 50421 3 332 . 1 . 1 69 69 ASP CB C 13 38.944 . . . . . . . . 69 D CB . 50421 3 333 . 1 . 1 69 69 ASP N N 15 117.854 . . . . . . . . 69 D N . 50421 3 334 . 1 . 1 70 70 LYS H H 1 8.518 . . . . . . . . 70 K HN . 50421 3 335 . 1 . 1 70 70 LYS C C 13 177.323 . . . . . . . . 70 K C . 50421 3 336 . 1 . 1 70 70 LYS CA C 13 60.550 . . . . . . . . 70 K CA . 50421 3 337 . 1 . 1 70 70 LYS CB C 13 33.723 . . . . . . . . 70 K CB . 50421 3 338 . 1 . 1 70 70 LYS N N 15 120.810 . . . . . . . . 70 K N . 50421 3 339 . 1 . 1 71 71 GLN H H 1 8.220 . . . . . . . . 71 Q HN . 50421 3 340 . 1 . 1 71 71 GLN C C 13 176.023 . . . . . . . . 71 Q C . 50421 3 341 . 1 . 1 71 71 GLN CA C 13 55.564 . . . . . . . . 71 Q CA . 50421 3 342 . 1 . 1 71 71 GLN CB C 13 28.577 . . . . . . . . 71 Q CB . 50421 3 343 . 1 . 1 71 71 GLN N N 15 112.317 . . . . . . . . 71 Q N . 50421 3 344 . 1 . 1 72 72 ALA H H 1 7.333 . . . . . . . . 72 A HN . 50421 3 345 . 1 . 1 72 72 ALA C C 13 176.280 . . . . . . . . 72 A C . 50421 3 346 . 1 . 1 72 72 ALA CA C 13 52.060 . . . . . . . . 72 A CA . 50421 3 347 . 1 . 1 72 72 ALA CB C 13 20.055 . . . . . . . . 72 A CB . 50421 3 348 . 1 . 1 72 72 ALA N N 15 120.448 . . . . . . . . 72 A N . 50421 3 349 . 1 . 1 73 73 ASN H H 1 8.758 . . . . . . . . 73 N HN . 50421 3 350 . 1 . 1 73 73 ASN C C 13 175.445 . . . . . . . . 73 N C . 50421 3 351 . 1 . 1 73 73 ASN CA C 13 55.411 . . . . . . . . 73 N CA . 50421 3 352 . 1 . 1 73 73 ASN CB C 13 40.383 . . . . . . . . 73 N CB . 50421 3 353 . 1 . 1 73 73 ASN N N 15 118.363 . . . . . . . . 73 N N . 50421 3 354 . 1 . 1 74 74 PHE H H 1 8.470 . . . . . . . . 74 F HN . 50421 3 355 . 1 . 1 74 74 PHE C C 13 175.885 . . . . . . . . 74 F C . 50421 3 356 . 1 . 1 74 74 PHE CA C 13 60.637 . . . . . . . . 74 F CA . 50421 3 357 . 1 . 1 74 74 PHE CB C 13 39.269 . . . . . . . . 74 F CB . 50421 3 358 . 1 . 1 74 74 PHE N N 15 127.877 . . . . . . . . 74 F N . 50421 3 359 . 1 . 1 75 75 LYS H H 1 9.826 . . . . . . . . 75 K HN . 50421 3 360 . 1 . 1 75 75 LYS C C 13 178.637 . . . . . . . . 75 K C . 50421 3 361 . 1 . 1 75 75 LYS CA C 13 56.717 . . . . . . . . 75 K CA . 50421 3 362 . 1 . 1 75 75 LYS CB C 13 30.530 . . . . . . . . 75 K CB . 50421 3 363 . 1 . 1 75 75 LYS N N 15 121.327 . . . . . . . . 75 K N . 50421 3 364 . 1 . 1 76 76 ASP H H 1 8.523 . . . . . . . . 76 D HN . 50421 3 365 . 1 . 1 76 76 ASP C C 13 179.110 . . . . . . . . 76 D C . 50421 3 366 . 1 . 1 76 76 ASP CA C 13 57.045 . . . . . . . . 76 D CA . 50421 3 367 . 1 . 1 76 76 ASP CB C 13 38.729 . . . . . . . . 76 D CB . 50421 3 368 . 1 . 1 76 76 ASP N N 15 119.847 . . . . . . . . 76 D N . 50421 3 369 . 1 . 1 77 77 LYS H H 1 7.707 . . . . . . . . 77 K HN . 50421 3 370 . 1 . 1 77 77 LYS C C 13 178.902 . . . . . . . . 77 K C . 50421 3 371 . 1 . 1 77 77 LYS CA C 13 57.339 . . . . . . . . 77 K CA . 50421 3 372 . 1 . 1 77 77 LYS CB C 13 31.555 . . . . . . . . 77 K CB . 50421 3 373 . 1 . 1 77 77 LYS N N 15 121.583 . . . . . . . . 77 K N . 50421 3 374 . 1 . 1 78 78 VAL H H 1 8.065 . . . . . . . . 78 V HN . 50421 3 375 . 1 . 1 78 78 VAL C C 13 176.859 . . . . . . . . 78 V C . 50421 3 376 . 1 . 1 78 78 VAL CA C 13 66.760 . . . . . . . . 78 V CA . 50421 3 377 . 1 . 1 78 78 VAL CB C 13 31.583 . . . . . . . . 78 V CB . 50421 3 378 . 1 . 1 78 78 VAL N N 15 119.028 . . . . . . . . 78 V N . 50421 3 379 . 1 . 1 79 79 LYS H H 1 7.700 . . . . . . . . 79 K HN . 50421 3 380 . 1 . 1 79 79 LYS C C 13 178.758 . . . . . . . . 79 K C . 50421 3 381 . 1 . 1 79 79 LYS CA C 13 59.676 . . . . . . . . 79 K CA . 50421 3 382 . 1 . 1 79 79 LYS CB C 13 32.668 . . . . . . . . 79 K CB . 50421 3 383 . 1 . 1 79 79 LYS N N 15 117.229 . . . . . . . . 79 K N . 50421 3 384 . 1 . 1 80 80 GLY H H 1 7.948 . . . . . . . . 80 G HN . 50421 3 385 . 1 . 1 80 80 GLY C C 13 176.689 . . . . . . . . 80 G C . 50421 3 386 . 1 . 1 80 80 GLY CA C 13 47.059 . . . . . . . . 80 G CA . 50421 3 387 . 1 . 1 80 80 GLY N N 15 102.909 . . . . . . . . 80 G N . 50421 3 388 . 1 . 1 81 81 GLU H H 1 8.003 . . . . . . . . 81 E HN . 50421 3 389 . 1 . 1 81 81 GLU C C 13 178.116 . . . . . . . . 81 E C . 50421 3 390 . 1 . 1 81 81 GLU CA C 13 57.536 . . . . . . . . 81 E CA . 50421 3 391 . 1 . 1 81 81 GLU CB C 13 28.330 . . . . . . . . 81 E CB . 50421 3 392 . 1 . 1 81 81 GLU N N 15 117.875 . . . . . . . . 81 E N . 50421 3 393 . 1 . 1 82 82 TRP H H 1 8.833 . . . . . . . . 82 W HN . 50421 3 394 . 1 . 1 82 82 TRP C C 13 177.884 . . . . . . . . 82 W C . 50421 3 395 . 1 . 1 82 82 TRP CA C 13 60.606 . . . . . . . . 82 W CA . 50421 3 396 . 1 . 1 82 82 TRP CB C 13 29.144 . . . . . . . . 82 W CB . 50421 3 397 . 1 . 1 82 82 TRP N N 15 120.948 . . . . . . . . 82 W N . 50421 3 398 . 1 . 1 83 83 ASP H H 1 8.170 . . . . . . . . 83 D HN . 50421 3 399 . 1 . 1 83 83 ASP C C 13 177.002 . . . . . . . . 83 D C . 50421 3 400 . 1 . 1 83 83 ASP CA C 13 55.898 . . . . . . . . 83 D CA . 50421 3 401 . 1 . 1 83 83 ASP CB C 13 38.729 . . . . . . . . 83 D CB . 50421 3 402 . 1 . 1 83 83 ASP N N 15 114.305 . . . . . . . . 83 D N . 50421 3 403 . 1 . 1 84 84 LYS H H 1 7.366 . . . . . . . . 84 K HN . 50421 3 404 . 1 . 1 84 84 LYS C C 13 177.762 . . . . . . . . 84 K C . 50421 3 405 . 1 . 1 84 84 LYS CA C 13 58.391 . . . . . . . . 84 K CA . 50421 3 406 . 1 . 1 84 84 LYS CB C 13 33.155 . . . . . . . . 84 K CB . 50421 3 407 . 1 . 1 84 84 LYS N N 15 117.201 . . . . . . . . 84 K N . 50421 3 408 . 1 . 1 85 85 ILE H H 1 7.487 . . . . . . . . 85 I HN . 50421 3 409 . 1 . 1 85 85 ILE C C 13 177.009 . . . . . . . . 85 I C . 50421 3 410 . 1 . 1 85 85 ILE CA C 13 62.181 . . . . . . . . 85 I CA . 50421 3 411 . 1 . 1 85 85 ILE CB C 13 38.373 . . . . . . . . 85 I CB . 50421 3 412 . 1 . 1 85 85 ILE N N 15 115.740 . . . . . . . . 85 I N . 50421 3 413 . 1 . 1 86 86 LYS H H 1 7.932 . . . . . . . . 86 K HN . 50421 3 414 . 1 . 1 86 86 LYS C C 13 176.783 . . . . . . . . 86 K C . 50421 3 415 . 1 . 1 86 86 LYS CA C 13 57.049 . . . . . . . . 86 K CA . 50421 3 416 . 1 . 1 86 86 LYS CB C 13 32.577 . . . . . . . . 86 K CB . 50421 3 417 . 1 . 1 86 86 LYS N N 15 121.258 . . . . . . . . 86 K N . 50421 3 418 . 1 . 1 87 87 LYS H H 1 7.880 . . . . . . . . 87 K HN . 50421 3 419 . 1 . 1 87 87 LYS C C 13 176.235 . . . . . . . . 87 K C . 50421 3 420 . 1 . 1 87 87 LYS CA C 13 57.020 . . . . . . . . 87 K CA . 50421 3 421 . 1 . 1 87 87 LYS CB C 13 32.658 . . . . . . . . 87 K CB . 50421 3 422 . 1 . 1 87 87 LYS N N 15 119.151 . . . . . . . . 87 K N . 50421 3 423 . 1 . 1 88 88 ASP H H 1 8.157 . . . . . . . . 88 D HN . 50421 3 424 . 1 . 1 88 88 ASP C C 13 174.466 . . . . . . . . 88 D C . 50421 3 425 . 1 . 1 88 88 ASP CA C 13 53.348 . . . . . . . . 88 D CA . 50421 3 426 . 1 . 1 88 88 ASP CB C 13 38.803 . . . . . . . . 88 D CB . 50421 3 427 . 1 . 1 88 88 ASP N N 15 117.609 . . . . . . . . 88 D N . 50421 3 428 . 1 . 1 89 89 MET H H 1 7.855 . . . . . . . . 89 M HN . 50421 3 429 . 1 . 1 89 89 MET C C 13 178.916 . . . . . . . . 89 M C . 50421 3 430 . 1 . 1 89 89 MET CA C 13 55.930 . . . . . . . . 89 M CA . 50421 3 431 . 1 . 1 89 89 MET CB C 13 33.596 . . . . . . . . 89 M CB . 50421 3 432 . 1 . 1 89 89 MET N N 15 121.427 . . . . . . . . 89 M N . 50421 3 stop_ save_ save_assigned_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 50421 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 'Side chain methyls - pH 2.6' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err 0.07 _Assigned_chem_shift_list.Chem_shift_13C_err 0.20 _Assigned_chem_shift_list.Chem_shift_15N_err 0.44 _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 Shiftcor _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 11 '2D 1H-13C HSQC' . . . 50421 4 20 '3D CCH-TOCSY' . . . 50421 4 21 '3D HCCH-TOCSY' . . . 50421 4 22 '3D (H)CCH-TOCSY' . . . 50421 4 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 4 $software_4 . . 50421 4 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 13 13 VAL HG11 H 1 0.547 . . . . . . . . 13 V HG11 . 50421 4 2 . 1 . 1 13 13 VAL HG12 H 1 0.547 . . . . . . . . 13 V HG11 . 50421 4 3 . 1 . 1 13 13 VAL HG13 H 1 0.547 . . . . . . . . 13 V HG11 . 50421 4 4 . 1 . 1 13 13 VAL HG21 H 1 0.188 . . . . . . . . 13 V HG21 . 50421 4 5 . 1 . 1 13 13 VAL HG22 H 1 0.188 . . . . . . . . 13 V HG21 . 50421 4 6 . 1 . 1 13 13 VAL HG23 H 1 0.188 . . . . . . . . 13 V HG21 . 50421 4 7 . 1 . 1 13 13 VAL CG1 C 13 20.351 . . . . . . . . 13 V CG1 . 50421 4 8 . 1 . 1 13 13 VAL CG2 C 13 23.752 . . . . . . . . 13 V CG2 . 50421 4 9 . 1 . 1 22 22 LEU HD11 H 1 0.863 . . . . . . . . 22 L HD11 . 50421 4 10 . 1 . 1 22 22 LEU HD12 H 1 0.863 . . . . . . . . 22 L HD11 . 50421 4 11 . 1 . 1 22 22 LEU HD13 H 1 0.863 . . . . . . . . 22 L HD11 . 50421 4 12 . 1 . 1 22 22 LEU HD21 H 1 0.750 . . . . . . . . 22 L HD21 . 50421 4 13 . 1 . 1 22 22 LEU HD22 H 1 0.750 . . . . . . . . 22 L HD21 . 50421 4 14 . 1 . 1 22 22 LEU HD23 H 1 0.750 . . . . . . . . 22 L HD21 . 50421 4 15 . 1 . 1 22 22 LEU CD1 C 13 22.268 . . . . . . . . 22 L CD1 . 50421 4 16 . 1 . 1 22 22 LEU CD2 C 13 25.575 . . . . . . . . 22 L CD2 . 50421 4 17 . 1 . 1 24 24 VAL HG11 H 1 1.087 . . . . . . . . 24 V HG11 . 50421 4 18 . 1 . 1 24 24 VAL HG12 H 1 1.087 . . . . . . . . 24 V HG11 . 50421 4 19 . 1 . 1 24 24 VAL HG13 H 1 1.087 . . . . . . . . 24 V HG11 . 50421 4 20 . 1 . 1 24 24 VAL HG21 H 1 1.044 . . . . . . . . 24 V HG21 . 50421 4 21 . 1 . 1 24 24 VAL HG22 H 1 1.044 . . . . . . . . 24 V HG21 . 50421 4 22 . 1 . 1 24 24 VAL HG23 H 1 1.044 . . . . . . . . 24 V HG21 . 50421 4 23 . 1 . 1 24 24 VAL CG1 C 13 21.715 . . . . . . . . 24 V CG1 . 50421 4 24 . 1 . 1 24 24 VAL CG2 C 13 23.723 . . . . . . . . 24 V CG2 . 50421 4 25 . 1 . 1 33 33 VAL HG11 H 1 1.303 . . . . . . . . 33 V HG11 . 50421 4 26 . 1 . 1 33 33 VAL HG12 H 1 1.303 . . . . . . . . 33 V HG11 . 50421 4 27 . 1 . 1 33 33 VAL HG13 H 1 1.303 . . . . . . . . 33 V HG11 . 50421 4 28 . 1 . 1 33 33 VAL HG21 H 1 0.914 . . . . . . . . 33 V HG21 . 50421 4 29 . 1 . 1 33 33 VAL HG22 H 1 0.914 . . . . . . . . 33 V HG21 . 50421 4 30 . 1 . 1 33 33 VAL HG23 H 1 0.914 . . . . . . . . 33 V HG21 . 50421 4 31 . 1 . 1 33 33 VAL CG1 C 13 24.530 . . . . . . . . 33 V CG1 . 50421 4 32 . 1 . 1 33 33 VAL CG2 C 13 21.390 . . . . . . . . 33 V CG2 . 50421 4 33 . 1 . 1 39 39 LEU HD11 H 1 0.628 . . . . . . . . 39 L HD11 . 50421 4 34 . 1 . 1 39 39 LEU HD12 H 1 0.628 . . . . . . . . 39 L HD11 . 50421 4 35 . 1 . 1 39 39 LEU HD13 H 1 0.628 . . . . . . . . 39 L HD11 . 50421 4 36 . 1 . 1 39 39 LEU HD21 H 1 0.519 . . . . . . . . 39 L HD21 . 50421 4 37 . 1 . 1 39 39 LEU HD22 H 1 0.519 . . . . . . . . 39 L HD21 . 50421 4 38 . 1 . 1 39 39 LEU HD23 H 1 0.519 . . . . . . . . 39 L HD21 . 50421 4 39 . 1 . 1 39 39 LEU CD1 C 13 25.243 . . . . . . . . 39 L CD1 . 50421 4 40 . 1 . 1 39 39 LEU CD2 C 13 23.613 . . . . . . . . 39 L CD2 . 50421 4 41 . 1 . 1 49 49 VAL HG11 H 1 0.777 . . . . . . . . 49 V HG11 . 50421 4 42 . 1 . 1 49 49 VAL HG12 H 1 0.777 . . . . . . . . 49 V HG11 . 50421 4 43 . 1 . 1 49 49 VAL HG13 H 1 0.777 . . . . . . . . 49 V HG11 . 50421 4 44 . 1 . 1 49 49 VAL HG21 H 1 0.863 . . . . . . . . 49 V HG21 . 50421 4 45 . 1 . 1 49 49 VAL HG22 H 1 0.863 . . . . . . . . 49 V HG21 . 50421 4 46 . 1 . 1 49 49 VAL HG23 H 1 0.863 . . . . . . . . 49 V HG21 . 50421 4 47 . 1 . 1 49 49 VAL CG1 C 13 21.274 . . . . . . . . 49 V CG1 . 50421 4 48 . 1 . 1 49 49 VAL CG2 C 13 20.359 . . . . . . . . 49 V CG2 . 50421 4 49 . 1 . 1 50 50 LEU HD11 H 1 0.236 . . . . . . . . 50 L HD11 . 50421 4 50 . 1 . 1 50 50 LEU HD12 H 1 0.236 . . . . . . . . 50 L HD11 . 50421 4 51 . 1 . 1 50 50 LEU HD13 H 1 0.236 . . . . . . . . 50 L HD11 . 50421 4 52 . 1 . 1 50 50 LEU HD21 H 1 0.583 . . . . . . . . 50 L HD21 . 50421 4 53 . 1 . 1 50 50 LEU HD22 H 1 0.583 . . . . . . . . 50 L HD21 . 50421 4 54 . 1 . 1 50 50 LEU HD23 H 1 0.583 . . . . . . . . 50 L HD21 . 50421 4 55 . 1 . 1 50 50 LEU CD1 C 13 23.088 . . . . . . . . 50 L CD1 . 50421 4 56 . 1 . 1 50 50 LEU CD2 C 13 26.520 . . . . . . . . 50 L CD2 . 50421 4 57 . 1 . 1 52 52 VAL HG11 H 1 0.472 . . . . . . . . 52 V HG11 . 50421 4 58 . 1 . 1 52 52 VAL HG12 H 1 0.472 . . . . . . . . 52 V HG11 . 50421 4 59 . 1 . 1 52 52 VAL HG13 H 1 0.472 . . . . . . . . 52 V HG11 . 50421 4 60 . 1 . 1 52 52 VAL HG21 H 1 0.877 . . . . . . . . 52 V HG21 . 50421 4 61 . 1 . 1 52 52 VAL HG22 H 1 0.877 . . . . . . . . 52 V HG21 . 50421 4 62 . 1 . 1 52 52 VAL HG23 H 1 0.877 . . . . . . . . 52 V HG21 . 50421 4 63 . 1 . 1 52 52 VAL CG1 C 13 21.260 . . . . . . . . 52 V CG1 . 50421 4 64 . 1 . 1 52 52 VAL CG2 C 13 21.292 . . . . . . . . 52 V CG2 . 50421 4 65 . 1 . 1 55 55 ILE HD11 H 1 0.695 . . . . . . . . 55 I HD11 . 50421 4 66 . 1 . 1 55 55 ILE HD12 H 1 0.695 . . . . . . . . 55 I HD11 . 50421 4 67 . 1 . 1 55 55 ILE HD13 H 1 0.695 . . . . . . . . 55 I HD11 . 50421 4 68 . 1 . 1 55 55 ILE CD1 C 13 13.485 . . . . . . . . 55 I CD1 . 50421 4 69 . 1 . 1 58 58 VAL HG11 H 1 1.008 . . . . . . . . 58 V HG11 . 50421 4 70 . 1 . 1 58 58 VAL HG12 H 1 1.008 . . . . . . . . 58 V HG11 . 50421 4 71 . 1 . 1 58 58 VAL HG13 H 1 1.008 . . . . . . . . 58 V HG11 . 50421 4 72 . 1 . 1 58 58 VAL HG21 H 1 0.992 . . . . . . . . 58 V HG21 . 50421 4 73 . 1 . 1 58 58 VAL HG22 H 1 0.992 . . . . . . . . 58 V HG21 . 50421 4 74 . 1 . 1 58 58 VAL HG23 H 1 0.992 . . . . . . . . 58 V HG21 . 50421 4 75 . 1 . 1 58 58 VAL CG1 C 13 21.672 . . . . . . . . 58 V CG1 . 50421 4 76 . 1 . 1 58 58 VAL CG2 C 13 22.438 . . . . . . . . 58 V CG2 . 50421 4 77 . 1 . 1 62 62 ILE HD11 H 1 0.901 . . . . . . . . 62 I HD11 . 50421 4 78 . 1 . 1 62 62 ILE HD12 H 1 0.901 . . . . . . . . 62 I HD11 . 50421 4 79 . 1 . 1 62 62 ILE HD13 H 1 0.901 . . . . . . . . 62 I HD11 . 50421 4 80 . 1 . 1 62 62 ILE CD1 C 13 17.178 . . . . . . . . 62 I CD1 . 50421 4 81 . 1 . 1 63 63 VAL HG11 H 1 0.901 . . . . . . . . 63 V HG11 . 50421 4 82 . 1 . 1 63 63 VAL HG12 H 1 0.901 . . . . . . . . 63 V HG11 . 50421 4 83 . 1 . 1 63 63 VAL HG13 H 1 0.901 . . . . . . . . 63 V HG11 . 50421 4 84 . 1 . 1 63 63 VAL HG21 H 1 1.124 . . . . . . . . 63 V HG21 . 50421 4 85 . 1 . 1 63 63 VAL HG22 H 1 1.124 . . . . . . . . 63 V HG21 . 50421 4 86 . 1 . 1 63 63 VAL HG23 H 1 1.124 . . . . . . . . 63 V HG21 . 50421 4 87 . 1 . 1 63 63 VAL CG1 C 13 20.774 . . . . . . . . 63 V CG1 . 50421 4 88 . 1 . 1 63 63 VAL CG2 C 13 23.106 . . . . . . . . 63 V CG2 . 50421 4 89 . 1 . 1 78 78 VAL HG11 H 1 0.696 . . . . . . . . 78 V HG11 . 50421 4 90 . 1 . 1 78 78 VAL HG12 H 1 0.696 . . . . . . . . 78 V HG11 . 50421 4 91 . 1 . 1 78 78 VAL HG13 H 1 0.696 . . . . . . . . 78 V HG11 . 50421 4 92 . 1 . 1 78 78 VAL HG21 H 1 0.054 . . . . . . . . 78 V HG21 . 50421 4 93 . 1 . 1 78 78 VAL HG22 H 1 0.054 . . . . . . . . 78 V HG21 . 50421 4 94 . 1 . 1 78 78 VAL HG23 H 1 0.054 . . . . . . . . 78 V HG21 . 50421 4 95 . 1 . 1 78 78 VAL CG1 C 13 20.809 . . . . . . . . 78 V CG1 . 50421 4 96 . 1 . 1 78 78 VAL CG2 C 13 23.414 . . . . . . . . 78 V CG2 . 50421 4 97 . 1 . 1 85 85 ILE HD11 H 1 0.459 . . . . . . . . 85 I HD11 . 50421 4 98 . 1 . 1 85 85 ILE HD12 H 1 0.459 . . . . . . . . 85 I HD11 . 50421 4 99 . 1 . 1 85 85 ILE HD13 H 1 0.459 . . . . . . . . 85 I HD11 . 50421 4 100 . 1 . 1 85 85 ILE CD1 C 13 13.014 . . . . . . . . 85 I CD1 . 50421 4 stop_ save_ save_assigned_chemical_shifts_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 50421 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name 'Side chain methyls - pH 2.8' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _Assigned_chem_shift_list.Chem_shift_1H_err 0.07 _Assigned_chem_shift_list.Chem_shift_13C_err 0.20 _Assigned_chem_shift_list.Chem_shift_15N_err 0.44 _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 Shiftcor _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 12 '2D 1H-13C HSQC' . . . 50421 5 20 '3D CCH-TOCSY' . . . 50421 5 21 '3D HCCH-TOCSY' . . . 50421 5 22 '3D (H)CCH-TOCSY' . . . 50421 5 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 4 $software_4 . . 50421 5 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 13 13 VAL HG11 H 1 0.507 . . . . . . . . 13 V HG11 . 50421 5 2 . 1 . 1 13 13 VAL HG12 H 1 0.507 . . . . . . . . 13 V HG11 . 50421 5 3 . 1 . 1 13 13 VAL HG13 H 1 0.507 . . . . . . . . 13 V HG11 . 50421 5 4 . 1 . 1 13 13 VAL HG21 H 1 0.159 . . . . . . . . 13 V HG21 . 50421 5 5 . 1 . 1 13 13 VAL HG22 H 1 0.159 . . . . . . . . 13 V HG21 . 50421 5 6 . 1 . 1 13 13 VAL HG23 H 1 0.159 . . . . . . . . 13 V HG21 . 50421 5 7 . 1 . 1 13 13 VAL CG1 C 13 20.374 . . . . . . . . 13 V CG1 . 50421 5 8 . 1 . 1 13 13 VAL CG2 C 13 23.799 . . . . . . . . 13 V CG2 . 50421 5 9 . 1 . 1 22 22 LEU HD11 H 1 0.823 . . . . . . . . 22 L HD11 . 50421 5 10 . 1 . 1 22 22 LEU HD12 H 1 0.823 . . . . . . . . 22 L HD11 . 50421 5 11 . 1 . 1 22 22 LEU HD13 H 1 0.823 . . . . . . . . 22 L HD11 . 50421 5 12 . 1 . 1 22 22 LEU HD21 H 1 0.716 . . . . . . . . 22 L HD21 . 50421 5 13 . 1 . 1 22 22 LEU HD22 H 1 0.716 . . . . . . . . 22 L HD21 . 50421 5 14 . 1 . 1 22 22 LEU HD23 H 1 0.716 . . . . . . . . 22 L HD21 . 50421 5 15 . 1 . 1 22 22 LEU CD1 C 13 22.239 . . . . . . . . 22 L CD1 . 50421 5 16 . 1 . 1 22 22 LEU CD2 C 13 25.573 . . . . . . . . 22 L CD2 . 50421 5 17 . 1 . 1 24 24 VAL HG11 H 1 1.047 . . . . . . . . 24 V HG11 . 50421 5 18 . 1 . 1 24 24 VAL HG12 H 1 1.047 . . . . . . . . 24 V HG11 . 50421 5 19 . 1 . 1 24 24 VAL HG13 H 1 1.047 . . . . . . . . 24 V HG11 . 50421 5 20 . 1 . 1 24 24 VAL HG21 H 1 1.005 . . . . . . . . 24 V HG21 . 50421 5 21 . 1 . 1 24 24 VAL HG22 H 1 1.005 . . . . . . . . 24 V HG21 . 50421 5 22 . 1 . 1 24 24 VAL HG23 H 1 1.005 . . . . . . . . 24 V HG21 . 50421 5 23 . 1 . 1 24 24 VAL CG1 C 13 21.712 . . . . . . . . 24 V CG1 . 50421 5 24 . 1 . 1 24 24 VAL CG2 C 13 23.752 . . . . . . . . 24 V CG2 . 50421 5 25 . 1 . 1 33 33 VAL HG11 H 1 1.265 . . . . . . . . 33 V HG11 . 50421 5 26 . 1 . 1 33 33 VAL HG12 H 1 1.265 . . . . . . . . 33 V HG11 . 50421 5 27 . 1 . 1 33 33 VAL HG13 H 1 1.265 . . . . . . . . 33 V HG11 . 50421 5 28 . 1 . 1 33 33 VAL HG21 H 1 0.872 . . . . . . . . 33 V HG21 . 50421 5 29 . 1 . 1 33 33 VAL HG22 H 1 0.872 . . . . . . . . 33 V HG21 . 50421 5 30 . 1 . 1 33 33 VAL HG23 H 1 0.872 . . . . . . . . 33 V HG21 . 50421 5 31 . 1 . 1 33 33 VAL CG1 C 13 24.560 . . . . . . . . 33 V CG1 . 50421 5 32 . 1 . 1 33 33 VAL CG2 C 13 21.390 . . . . . . . . 33 V CG2 . 50421 5 33 . 1 . 1 39 39 LEU HD11 H 1 0.598 . . . . . . . . 39 L HD11 . 50421 5 34 . 1 . 1 39 39 LEU HD12 H 1 0.598 . . . . . . . . 39 L HD11 . 50421 5 35 . 1 . 1 39 39 LEU HD13 H 1 0.598 . . . . . . . . 39 L HD11 . 50421 5 36 . 1 . 1 39 39 LEU HD21 H 1 0.492 . . . . . . . . 39 L HD21 . 50421 5 37 . 1 . 1 39 39 LEU HD22 H 1 0.492 . . . . . . . . 39 L HD21 . 50421 5 38 . 1 . 1 39 39 LEU HD23 H 1 0.492 . . . . . . . . 39 L HD21 . 50421 5 39 . 1 . 1 39 39 LEU CD1 C 13 25.246 . . . . . . . . 39 L CD1 . 50421 5 40 . 1 . 1 39 39 LEU CD2 C 13 23.645 . . . . . . . . 39 L CD2 . 50421 5 41 . 1 . 1 49 49 VAL HG11 H 1 0.737 . . . . . . . . 49 V HG11 . 50421 5 42 . 1 . 1 49 49 VAL HG12 H 1 0.737 . . . . . . . . 49 V HG11 . 50421 5 43 . 1 . 1 49 49 VAL HG13 H 1 0.737 . . . . . . . . 49 V HG11 . 50421 5 44 . 1 . 1 49 49 VAL HG21 H 1 0.821 . . . . . . . . 49 V HG21 . 50421 5 45 . 1 . 1 49 49 VAL HG22 H 1 0.821 . . . . . . . . 49 V HG21 . 50421 5 46 . 1 . 1 49 49 VAL HG23 H 1 0.821 . . . . . . . . 49 V HG21 . 50421 5 47 . 1 . 1 49 49 VAL CG1 C 13 21.255 . . . . . . . . 49 V CG1 . 50421 5 48 . 1 . 1 49 49 VAL CG2 C 13 20.310 . . . . . . . . 49 V CG2 . 50421 5 49 . 1 . 1 50 50 LEU HD11 H 1 0.216 . . . . . . . . 50 L HD11 . 50421 5 50 . 1 . 1 50 50 LEU HD12 H 1 0.216 . . . . . . . . 50 L HD11 . 50421 5 51 . 1 . 1 50 50 LEU HD13 H 1 0.216 . . . . . . . . 50 L HD11 . 50421 5 52 . 1 . 1 50 50 LEU HD21 H 1 0.555 . . . . . . . . 50 L HD21 . 50421 5 53 . 1 . 1 50 50 LEU HD22 H 1 0.555 . . . . . . . . 50 L HD21 . 50421 5 54 . 1 . 1 50 50 LEU HD23 H 1 0.555 . . . . . . . . 50 L HD21 . 50421 5 55 . 1 . 1 50 50 LEU CD1 C 13 23.132 . . . . . . . . 50 L CD1 . 50421 5 56 . 1 . 1 50 50 LEU CD2 C 13 26.527 . . . . . . . . 50 L CD2 . 50421 5 57 . 1 . 1 52 52 VAL HG11 H 1 0.435 . . . . . . . . 52 V HG11 . 50421 5 58 . 1 . 1 52 52 VAL HG12 H 1 0.435 . . . . . . . . 52 V HG11 . 50421 5 59 . 1 . 1 52 52 VAL HG13 H 1 0.435 . . . . . . . . 52 V HG11 . 50421 5 60 . 1 . 1 52 52 VAL HG21 H 1 0.834 . . . . . . . . 52 V HG21 . 50421 5 61 . 1 . 1 52 52 VAL HG22 H 1 0.834 . . . . . . . . 52 V HG21 . 50421 5 62 . 1 . 1 52 52 VAL HG23 H 1 0.834 . . . . . . . . 52 V HG21 . 50421 5 63 . 1 . 1 52 52 VAL CG1 C 13 21.271 . . . . . . . . 52 V CG1 . 50421 5 64 . 1 . 1 52 52 VAL CG2 C 13 21.378 . . . . . . . . 52 V CG2 . 50421 5 65 . 1 . 1 55 55 ILE HD11 H 1 0.719 . . . . . . . . 55 I HD11 . 50421 5 66 . 1 . 1 55 55 ILE HD12 H 1 0.719 . . . . . . . . 55 I HD11 . 50421 5 67 . 1 . 1 55 55 ILE HD13 H 1 0.719 . . . . . . . . 55 I HD11 . 50421 5 68 . 1 . 1 55 55 ILE CD1 C 13 12.929 . . . . . . . . 55 I CD1 . 50421 5 69 . 1 . 1 58 58 VAL HG11 H 1 0.973 . . . . . . . . 58 V HG11 . 50421 5 70 . 1 . 1 58 58 VAL HG12 H 1 0.973 . . . . . . . . 58 V HG11 . 50421 5 71 . 1 . 1 58 58 VAL HG13 H 1 0.973 . . . . . . . . 58 V HG11 . 50421 5 72 . 1 . 1 58 58 VAL HG21 H 1 0.955 . . . . . . . . 58 V HG21 . 50421 5 73 . 1 . 1 58 58 VAL HG22 H 1 0.955 . . . . . . . . 58 V HG21 . 50421 5 74 . 1 . 1 58 58 VAL HG23 H 1 0.955 . . . . . . . . 58 V HG21 . 50421 5 75 . 1 . 1 58 58 VAL CG1 C 13 21.690 . . . . . . . . 58 V CG1 . 50421 5 76 . 1 . 1 58 58 VAL CG2 C 13 22.459 . . . . . . . . 58 V CG2 . 50421 5 77 . 1 . 1 62 62 ILE HD11 H 1 0.865 . . . . . . . . 62 I HD11 . 50421 5 78 . 1 . 1 62 62 ILE HD12 H 1 0.865 . . . . . . . . 62 I HD11 . 50421 5 79 . 1 . 1 62 62 ILE HD13 H 1 0.865 . . . . . . . . 62 I HD11 . 50421 5 80 . 1 . 1 62 62 ILE CD1 C 13 17.205 . . . . . . . . 62 I CD1 . 50421 5 81 . 1 . 1 63 63 VAL HG11 H 1 0.859 . . . . . . . . 63 V HG11 . 50421 5 82 . 1 . 1 63 63 VAL HG12 H 1 0.859 . . . . . . . . 63 V HG11 . 50421 5 83 . 1 . 1 63 63 VAL HG13 H 1 0.859 . . . . . . . . 63 V HG11 . 50421 5 84 . 1 . 1 63 63 VAL HG21 H 1 1.084 . . . . . . . . 63 V HG21 . 50421 5 85 . 1 . 1 63 63 VAL HG22 H 1 1.084 . . . . . . . . 63 V HG21 . 50421 5 86 . 1 . 1 63 63 VAL HG23 H 1 1.084 . . . . . . . . 63 V HG21 . 50421 5 87 . 1 . 1 63 63 VAL CG1 C 13 20.782 . . . . . . . . 63 V CG1 . 50421 5 88 . 1 . 1 63 63 VAL CG2 C 13 23.107 . . . . . . . . 63 V CG2 . 50421 5 89 . 1 . 1 78 78 VAL HG11 H 1 0.661 . . . . . . . . 78 V HG11 . 50421 5 90 . 1 . 1 78 78 VAL HG12 H 1 0.661 . . . . . . . . 78 V HG11 . 50421 5 91 . 1 . 1 78 78 VAL HG13 H 1 0.661 . . . . . . . . 78 V HG11 . 50421 5 92 . 1 . 1 78 78 VAL HG21 H 1 0.027 . . . . . . . . 78 V HG21 . 50421 5 93 . 1 . 1 78 78 VAL HG22 H 1 0.027 . . . . . . . . 78 V HG21 . 50421 5 94 . 1 . 1 78 78 VAL HG23 H 1 0.027 . . . . . . . . 78 V HG21 . 50421 5 95 . 1 . 1 78 78 VAL CG1 C 13 20.813 . . . . . . . . 78 V CG1 . 50421 5 96 . 1 . 1 78 78 VAL CG2 C 13 23.435 . . . . . . . . 78 V CG2 . 50421 5 97 . 1 . 1 85 85 ILE HD11 H 1 0.435 . . . . . . . . 85 I HD11 . 50421 5 98 . 1 . 1 85 85 ILE HD12 H 1 0.435 . . . . . . . . 85 I HD11 . 50421 5 99 . 1 . 1 85 85 ILE HD13 H 1 0.435 . . . . . . . . 85 I HD11 . 50421 5 100 . 1 . 1 85 85 ILE CD1 C 13 13.007 . . . . . . . . 85 I CD1 . 50421 5 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 50421 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'Backbone R1 - pH 2.0' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details 'The relaxation data are R1 values.' _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 4 'T1/R1 relaxation' . . . 50421 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 50421 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 ASP N N 15 0.680 0.030 . . . . . 50421 1 2 . 1 1 3 3 ALA N N 15 0.850 0.013 . . . . . 50421 1 3 . 1 1 4 4 GLN N N 15 1.053 0.013 . . . . . 50421 1 4 . 1 1 5 5 LYS N N 15 1.103 0.013 . . . . . 50421 1 5 . 1 1 6 6 ALA N N 15 1.162 0.016 . . . . . 50421 1 6 . 1 1 7 7 ALA N N 15 1.151 0.012 . . . . . 50421 1 7 . 1 1 8 8 ASP N N 15 1.224 0.014 . . . . . 50421 1 8 . 1 1 9 9 ASN N N 15 1.073 0.018 . . . . . 50421 1 9 . 1 1 10 10 LYS N N 15 1.226 0.021 . . . . . 50421 1 10 . 1 1 11 11 LYS N N 15 1.321 0.011 . . . . . 50421 1 11 . 1 1 12 12 PRO N N 15 0.000 0.000 . . . . . 50421 1 12 . 1 1 13 13 VAL N N 15 1.425 0.016 . . . . . 50421 1 13 . 1 1 14 14 ASN N N 15 1.506 0.017 . . . . . 50421 1 14 . 1 1 15 15 SER N N 15 1.498 0.014 . . . . . 50421 1 15 . 1 1 16 16 TRP N N 15 1.592 0.024 . . . . . 50421 1 16 . 1 1 16 16 TRP NE1 N 15 1.490 0.080 . . . . . 50421 1 17 . 1 1 16 16 TRP NE1 N 15 2.010 0.130 . . . . . 50421 1 18 . 1 1 17 17 THR N N 15 1.750 0.070 . . . . . 50421 1 19 . 1 1 18 18 CYS N N 15 1.740 0.050 . . . . . 50421 1 20 . 1 1 19 19 GLU N N 15 1.820 0.030 . . . . . 50421 1 21 . 1 1 20 20 ASP N N 15 1.770 0.070 . . . . . 50421 1 22 . 1 1 21 21 PHE N N 15 1.690 0.030 . . . . . 50421 1 23 . 1 1 22 22 LEU N N 15 1.760 0.030 . . . . . 50421 1 24 . 1 1 23 23 ALA N N 15 1.720 0.040 . . . . . 50421 1 25 . 1 1 24 24 VAL N N 15 1.620 0.030 . . . . . 50421 1 26 . 1 1 25 25 ASP N N 15 1.675 0.020 . . . . . 50421 1 27 . 1 1 26 26 GLU N N 15 1.640 0.017 . . . . . 50421 1 28 . 1 1 27 27 SER N N 15 1.700 0.030 . . . . . 50421 1 29 . 1 1 28 28 PHE N N 15 1.635 0.011 . . . . . 50421 1 30 . 1 1 29 29 GLN N N 15 1.609 0.021 . . . . . 50421 1 31 . 1 1 30 30 PRO N N 15 0.000 0.000 . . . . . 50421 1 32 . 1 1 31 31 THR N N 15 1.670 0.040 . . . . . 50421 1 33 . 1 1 32 32 ALA N N 15 1.598 0.019 . . . . . 50421 1 34 . 1 1 33 33 VAL N N 15 1.516 0.016 . . . . . 50421 1 35 . 1 1 34 34 GLY N N 15 1.614 0.018 . . . . . 50421 1 36 . 1 1 35 35 PHE N N 15 1.564 0.008 . . . . . 50421 1 37 . 1 1 36 36 ALA N N 15 1.502 0.015 . . . . . 50421 1 38 . 1 1 37 37 GLU N N 15 1.617 0.010 . . . . . 50421 1 39 . 1 1 38 38 ALA N N 15 1.562 0.007 . . . . . 50421 1 40 . 1 1 39 39 LEU N N 15 1.569 0.007 . . . . . 50421 1 41 . 1 1 40 40 ASN N N 15 1.594 0.013 . . . . . 50421 1 42 . 1 1 41 41 ASN N N 15 1.548 0.011 . . . . . 50421 1 43 . 1 1 42 42 LYS N N 15 1.600 0.010 . . . . . 50421 1 44 . 1 1 43 43 ASP N N 15 1.602 0.011 . . . . . 50421 1 45 . 1 1 44 44 LYS N N 15 1.593 0.011 . . . . . 50421 1 46 . 1 1 45 45 PRO N N 15 0.000 0.000 . . . . . 50421 1 47 . 1 1 46 46 GLU N N 15 1.579 0.020 . . . . . 50421 1 48 . 1 1 47 47 ASP N N 15 1.499 0.018 . . . . . 50421 1 49 . 1 1 48 48 ALA N N 15 1.562 0.008 . . . . . 50421 1 50 . 1 1 49 49 VAL N N 15 1.567 0.011 . . . . . 50421 1 51 . 1 1 50 50 LEU N N 15 1.651 0.023 . . . . . 50421 1 52 . 1 1 51 51 ASP N N 15 1.516 0.012 . . . . . 50421 1 53 . 1 1 52 52 VAL N N 15 1.569 0.007 . . . . . 50421 1 54 . 1 1 53 53 GLN N N 15 1.627 0.013 . . . . . 50421 1 55 . 1 1 54 54 GLY N N 15 1.536 0.017 . . . . . 50421 1 56 . 1 1 55 55 ILE N N 15 1.585 0.018 . . . . . 50421 1 57 . 1 1 56 56 ALA N N 15 1.609 0.013 . . . . . 50421 1 58 . 1 1 57 57 THR N N 15 1.560 0.030 . . . . . 50421 1 59 . 1 1 58 58 VAL N N 15 1.649 0.017 . . . . . 50421 1 60 . 1 1 59 59 THR N N 15 1.770 0.110 . . . . . 50421 1 61 . 1 1 60 60 PRO N N 15 0.000 0.000 . . . . . 50421 1 62 . 1 1 61 61 ALA N N 15 1.334 0.009 . . . . . 50421 1 63 . 1 1 62 62 ILE N N 15 1.690 0.040 . . . . . 50421 1 64 . 1 1 63 63 VAL N N 15 1.700 0.060 . . . . . 50421 1 65 . 1 1 64 64 GLN N N 15 1.430 0.030 . . . . . 50421 1 66 . 1 1 65 65 ALA N N 15 1.510 0.040 . . . . . 50421 1 67 . 1 1 66 66 CYS N N 15 1.640 0.040 . . . . . 50421 1 68 . 1 1 67 67 THR N N 15 1.840 0.070 . . . . . 50421 1 69 . 1 1 68 68 GLN N N 15 1.105 0.009 . . . . . 50421 1 70 . 1 1 69 69 ASP N N 15 1.190 0.030 . . . . . 50421 1 71 . 1 1 70 70 LYS N N 15 0.000 0.000 . . . . . 50421 1 72 . 1 1 71 71 GLN N N 15 1.530 0.030 . . . . . 50421 1 73 . 1 1 72 72 ALA N N 15 1.459 0.019 . . . . . 50421 1 74 . 1 1 73 73 ASN N N 15 1.446 0.018 . . . . . 50421 1 75 . 1 1 74 74 PHE N N 15 1.480 0.050 . . . . . 50421 1 76 . 1 1 75 75 LYS N N 15 0.000 0.000 . . . . . 50421 1 77 . 1 1 76 76 ASP N N 15 1.563 0.013 . . . . . 50421 1 78 . 1 1 77 77 LYS N N 15 1.587 0.015 . . . . . 50421 1 79 . 1 1 78 78 VAL N N 15 1.537 0.021 . . . . . 50421 1 80 . 1 1 79 79 LYS N N 15 1.560 0.040 . . . . . 50421 1 81 . 1 1 80 80 GLY N N 15 1.418 0.019 . . . . . 50421 1 82 . 1 1 81 81 GLU N N 15 1.563 0.012 . . . . . 50421 1 83 . 1 1 82 82 TRP N N 15 1.566 0.012 . . . . . 50421 1 84 . 1 1 82 82 TRP NE1 N 15 1.920 0.130 . . . . . 50421 1 85 . 1 1 82 82 TRP NE1 N 15 1.040 0.070 . . . . . 50421 1 86 . 1 1 83 83 ASP N N 15 1.581 0.010 . . . . . 50421 1 87 . 1 1 84 84 LYS N N 15 1.570 0.014 . . . . . 50421 1 88 . 1 1 85 85 ILE N N 15 1.535 0.012 . . . . . 50421 1 89 . 1 1 86 86 LYS N N 15 1.240 0.050 . . . . . 50421 1 90 . 1 1 87 87 LYS N N 15 1.330 0.040 . . . . . 50421 1 91 . 1 1 88 88 ASP N N 15 1.298 0.012 . . . . . 50421 1 92 . 1 1 89 89 MET N N 15 1.105 0.009 . . . . . 50421 1 stop_ save_ save_heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Entry_ID 50421 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Name 'Backbone R1 - pH 2.6' _Heteronucl_T1_list.Sample_condition_list_ID 2 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details 'The relaxation data are R1 values.' _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 5 'T1/R1 relaxation' . . . 50421 2 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 50421 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 ASP N N 15 0.817 0.018 . . . . . 50421 2 2 . 1 1 3 3 ALA N N 15 0.978 0.012 . . . . . 50421 2 3 . 1 1 4 4 GLN N N 15 0.969 0.020 . . . . . 50421 2 4 . 1 1 5 5 LYS N N 15 1.066 0.024 . . . . . 50421 2 5 . 1 1 6 6 ALA N N 15 1.080 0.030 . . . . . 50421 2 6 . 1 1 7 7 ALA N N 15 1.120 0.019 . . . . . 50421 2 7 . 1 1 8 8 ASP N N 15 1.256 0.012 . . . . . 50421 2 8 . 1 1 9 9 ASN N N 15 1.348 0.015 . . . . . 50421 2 9 . 1 1 10 10 LYS N N 15 1.239 0.012 . . . . . 50421 2 10 . 1 1 11 11 LYS N N 15 1.219 0.015 . . . . . 50421 2 11 . 1 1 12 12 PRO N N 15 0.000 0.000 . . . . . 50421 2 12 . 1 1 13 13 VAL N N 15 1.410 0.030 . . . . . 50421 2 13 . 1 1 14 14 ASN N N 15 1.730 0.050 . . . . . 50421 2 14 . 1 1 15 15 SER N N 15 1.660 0.060 . . . . . 50421 2 15 . 1 1 16 16 TRP N N 15 1.570 0.060 . . . . . 50421 2 16 . 1 1 16 16 TRP NE1 N 15 1.390 0.050 . . . . . 50421 2 17 . 1 1 17 17 THR N N 15 1.610 0.050 . . . . . 50421 2 18 . 1 1 18 18 CYS N N 15 1.400 0.030 . . . . . 50421 2 19 . 1 1 19 19 GLU N N 15 1.403 0.022 . . . . . 50421 2 20 . 1 1 20 20 ASP N N 15 1.301 0.024 . . . . . 50421 2 21 . 1 1 21 21 PHE N N 15 1.360 0.030 . . . . . 50421 2 22 . 1 1 22 22 LEU N N 15 0.000 0.000 . . . . . 50421 2 23 . 1 1 23 23 ALA N N 15 1.189 0.008 . . . . . 50421 2 24 . 1 1 24 24 VAL N N 15 1.143 0.011 . . . . . 50421 2 25 . 1 1 25 25 ASP N N 15 1.092 0.009 . . . . . 50421 2 26 . 1 1 26 26 GLU N N 15 0.998 0.018 . . . . . 50421 2 27 . 1 1 27 27 SER N N 15 1.245 0.016 . . . . . 50421 2 28 . 1 1 28 28 PHE N N 15 1.100 0.020 . . . . . 50421 2 29 . 1 1 29 29 GLN N N 15 1.282 0.011 . . . . . 50421 2 30 . 1 1 30 30 PRO N N 15 0.000 0.000 . . . . . 50421 2 31 . 1 1 31 31 THR N N 15 1.450 0.030 . . . . . 50421 2 32 . 1 1 32 32 ALA N N 15 1.312 0.024 . . . . . 50421 2 33 . 1 1 33 33 VAL N N 15 1.670 0.150 . . . . . 50421 2 34 . 1 1 34 34 GLY N N 15 1.308 0.018 . . . . . 50421 2 35 . 1 1 35 35 PHE N N 15 1.455 0.023 . . . . . 50421 2 36 . 1 1 36 36 ALA N N 15 1.262 0.013 . . . . . 50421 2 37 . 1 1 37 37 GLU N N 15 1.199 0.019 . . . . . 50421 2 38 . 1 1 38 38 ALA N N 15 1.354 0.024 . . . . . 50421 2 39 . 1 1 39 39 LEU N N 15 1.166 0.017 . . . . . 50421 2 40 . 1 1 40 40 ASN N N 15 1.236 0.017 . . . . . 50421 2 41 . 1 1 41 41 ASN N N 15 1.301 0.023 . . . . . 50421 2 42 . 1 1 42 42 LYS N N 15 1.173 0.015 . . . . . 50421 2 43 . 1 1 43 43 ASP N N 15 1.129 0.014 . . . . . 50421 2 44 . 1 1 44 44 LYS N N 15 1.070 0.021 . . . . . 50421 2 45 . 1 1 45 45 PRO N N 15 0.000 0.000 . . . . . 50421 2 46 . 1 1 46 46 GLU N N 15 1.127 0.013 . . . . . 50421 2 47 . 1 1 47 47 ASP N N 15 1.269 0.018 . . . . . 50421 2 48 . 1 1 48 48 ALA N N 15 1.348 0.020 . . . . . 50421 2 49 . 1 1 49 49 VAL N N 15 1.173 0.014 . . . . . 50421 2 50 . 1 1 50 50 LEU N N 15 1.280 0.030 . . . . . 50421 2 51 . 1 1 51 51 ASP N N 15 1.224 0.017 . . . . . 50421 2 52 . 1 1 52 52 VAL N N 15 1.107 0.018 . . . . . 50421 2 53 . 1 1 53 53 GLN N N 15 0.000 0.000 . . . . . 50421 2 54 . 1 1 54 54 GLY N N 15 1.256 0.017 . . . . . 50421 2 55 . 1 1 55 55 ILE N N 15 0.000 0.000 . . . . . 50421 2 56 . 1 1 56 56 ALA N N 15 1.278 0.015 . . . . . 50421 2 57 . 1 1 57 57 THR N N 15 1.349 0.025 . . . . . 50421 2 58 . 1 1 58 58 VAL N N 15 1.338 0.022 . . . . . 50421 2 59 . 1 1 59 59 THR N N 15 1.440 0.030 . . . . . 50421 2 60 . 1 1 60 60 PRO N N 15 0.000 0.000 . . . . . 50421 2 61 . 1 1 61 61 ALA N N 15 1.102 0.014 . . . . . 50421 2 62 . 1 1 62 62 ILE N N 15 1.138 0.017 . . . . . 50421 2 63 . 1 1 63 63 VAL N N 15 1.096 0.013 . . . . . 50421 2 64 . 1 1 64 64 GLN N N 15 1.137 0.012 . . . . . 50421 2 65 . 1 1 65 65 ALA N N 15 1.216 0.016 . . . . . 50421 2 66 . 1 1 66 66 CYS N N 15 1.270 0.030 . . . . . 50421 2 67 . 1 1 67 67 THR N N 15 1.480 0.040 . . . . . 50421 2 68 . 1 1 68 68 GLN N N 15 1.284 0.021 . . . . . 50421 2 69 . 1 1 69 69 ASP N N 15 1.141 0.016 . . . . . 50421 2 70 . 1 1 70 70 LYS N N 15 1.160 0.010 . . . . . 50421 2 71 . 1 1 71 71 GLN N N 15 1.046 0.020 . . . . . 50421 2 72 . 1 1 72 72 ALA N N 15 1.380 0.030 . . . . . 50421 2 73 . 1 1 73 73 ASN N N 15 0.000 0.000 . . . . . 50421 2 74 . 1 1 74 74 PHE N N 15 1.640 0.060 . . . . . 50421 2 75 . 1 1 75 75 LYS N N 15 1.610 0.060 . . . . . 50421 2 76 . 1 1 76 76 ASP N N 15 1.348 0.021 . . . . . 50421 2 77 . 1 1 77 77 LYS N N 15 1.230 0.017 . . . . . 50421 2 78 . 1 1 78 78 VAL N N 15 1.137 0.010 . . . . . 50421 2 79 . 1 1 79 79 LYS N N 15 1.216 0.014 . . . . . 50421 2 80 . 1 1 80 80 GLY N N 15 1.230 0.017 . . . . . 50421 2 81 . 1 1 81 81 GLU N N 15 1.196 0.013 . . . . . 50421 2 82 . 1 1 82 82 TRP N N 15 1.090 0.016 . . . . . 50421 2 83 . 1 1 82 82 TRP NE1 N 15 1.290 0.030 . . . . . 50421 2 84 . 1 1 83 83 ASP N N 15 1.042 0.020 . . . . . 50421 2 85 . 1 1 84 84 LYS N N 15 1.127 0.009 . . . . . 50421 2 86 . 1 1 85 85 ILE N N 15 1.103 0.010 . . . . . 50421 2 87 . 1 1 86 86 LYS N N 15 1.334 0.009 . . . . . 50421 2 88 . 1 1 87 87 LYS N N 15 1.392 0.007 . . . . . 50421 2 89 . 1 1 88 88 ASP N N 15 1.210 0.030 . . . . . 50421 2 90 . 1 1 89 89 MET N N 15 1.290 0.030 . . . . . 50421 2 stop_ save_ save_heteronucl_T1_relaxation_3 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_3 _Heteronucl_T1_list.Entry_ID 50421 _Heteronucl_T1_list.ID 3 _Heteronucl_T1_list.Name 'Backbone R1 - pH 2.8' _Heteronucl_T1_list.Sample_condition_list_ID 3 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_3 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details 'The relaxation data are R1 values.' _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 6 'T1/R1 relaxation' . . . 50421 3 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 50421 3 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 ASP N N 15 0.893 0.012 . . . . . 50421 3 2 . 1 1 3 3 ALA N N 15 1.010 0.004 . . . . . 50421 3 3 . 1 1 4 4 GLN N N 15 1.142 0.007 . . . . . 50421 3 4 . 1 1 5 5 LYS N N 15 1.265 0.013 . . . . . 50421 3 5 . 1 1 6 6 ALA N N 15 1.299 0.016 . . . . . 50421 3 6 . 1 1 7 7 ALA N N 15 1.303 0.009 . . . . . 50421 3 7 . 1 1 8 8 ASP N N 15 1.369 0.012 . . . . . 50421 3 8 . 1 1 9 9 ASN N N 15 1.390 0.016 . . . . . 50421 3 9 . 1 1 10 10 LYS N N 15 1.320 0.020 . . . . . 50421 3 10 . 1 1 11 11 LYS N N 15 1.287 0.012 . . . . . 50421 3 11 . 1 1 12 12 PRO N N 15 0.000 0.000 . . . . . 50421 3 12 . 1 1 13 13 VAL N N 15 1.320 0.040 . . . . . 50421 3 13 . 1 1 14 14 ASN N N 15 1.530 0.030 . . . . . 50421 3 14 . 1 1 15 15 SER N N 15 1.460 0.030 . . . . . 50421 3 15 . 1 1 16 16 TRP N N 15 1.330 0.030 . . . . . 50421 3 16 . 1 1 16 16 TRP NE1 N 15 1.270 0.030 . . . . . 50421 3 17 . 1 1 17 17 THR N N 15 1.460 0.060 . . . . . 50421 3 18 . 1 1 18 18 CYS N N 15 1.370 0.030 . . . . . 50421 3 19 . 1 1 19 19 GLU N N 15 1.314 0.024 . . . . . 50421 3 20 . 1 1 20 20 ASP N N 15 1.315 0.016 . . . . . 50421 3 21 . 1 1 21 21 PHE N N 15 1.250 0.050 . . . . . 50421 3 22 . 1 1 22 22 LEU N N 15 1.270 0.030 . . . . . 50421 3 23 . 1 1 23 23 ALA N N 15 1.260 0.030 . . . . . 50421 3 24 . 1 1 24 24 VAL N N 15 1.160 0.030 . . . . . 50421 3 25 . 1 1 25 25 ASP N N 15 1.126 0.012 . . . . . 50421 3 26 . 1 1 26 26 GLU N N 15 1.120 0.015 . . . . . 50421 3 27 . 1 1 27 27 SER N N 15 1.249 0.019 . . . . . 50421 3 28 . 1 1 28 28 PHE N N 15 1.176 0.022 . . . . . 50421 3 29 . 1 1 29 29 GLN N N 15 1.240 0.030 . . . . . 50421 3 30 . 1 1 30 30 PRO N N 15 0.000 0.000 . . . . . 50421 3 31 . 1 1 31 31 THR N N 15 1.350 0.040 . . . . . 50421 3 32 . 1 1 32 32 ALA N N 15 1.390 0.030 . . . . . 50421 3 33 . 1 1 33 33 VAL N N 15 1.090 0.040 . . . . . 50421 3 34 . 1 1 34 34 GLY N N 15 1.330 0.030 . . . . . 50421 3 35 . 1 1 35 35 PHE N N 15 1.430 0.030 . . . . . 50421 3 36 . 1 1 36 36 ALA N N 15 1.380 0.030 . . . . . 50421 3 37 . 1 1 37 37 GLU N N 15 1.213 0.021 . . . . . 50421 3 38 . 1 1 38 38 ALA N N 15 1.356 0.017 . . . . . 50421 3 39 . 1 1 39 39 LEU N N 15 1.240 0.030 . . . . . 50421 3 40 . 1 1 40 40 ASN N N 15 1.240 0.030 . . . . . 50421 3 41 . 1 1 41 41 ASN N N 15 1.330 0.030 . . . . . 50421 3 42 . 1 1 42 42 LYS N N 15 1.302 0.025 . . . . . 50421 3 43 . 1 1 43 43 ASP N N 15 1.232 0.010 . . . . . 50421 3 44 . 1 1 44 44 LYS N N 15 1.170 0.030 . . . . . 50421 3 45 . 1 1 45 45 PRO N N 15 0.000 0.000 . . . . . 50421 3 46 . 1 1 46 46 GLU N N 15 1.204 0.018 . . . . . 50421 3 47 . 1 1 47 47 ASP N N 15 1.257 0.013 . . . . . 50421 3 48 . 1 1 48 48 ALA N N 15 1.314 0.025 . . . . . 50421 3 49 . 1 1 49 49 VAL N N 15 1.180 0.030 . . . . . 50421 3 50 . 1 1 50 50 LEU N N 15 1.340 0.060 . . . . . 50421 3 51 . 1 1 51 51 ASP N N 15 1.180 0.040 . . . . . 50421 3 52 . 1 1 52 52 VAL N N 15 1.094 0.020 . . . . . 50421 3 53 . 1 1 53 53 GLN N N 15 1.121 0.012 . . . . . 50421 3 54 . 1 1 54 54 GLY N N 15 1.241 0.025 . . . . . 50421 3 55 . 1 1 55 55 ILE N N 15 1.200 0.030 . . . . . 50421 3 56 . 1 1 56 56 ALA N N 15 1.270 0.030 . . . . . 50421 3 57 . 1 1 57 57 THR N N 15 1.308 0.025 . . . . . 50421 3 58 . 1 1 58 58 VAL N N 15 1.330 0.060 . . . . . 50421 3 59 . 1 1 59 59 THR N N 15 1.300 0.030 . . . . . 50421 3 60 . 1 1 60 60 PRO N N 15 0.000 0.000 . . . . . 50421 3 61 . 1 1 61 61 ALA N N 15 1.169 0.020 . . . . . 50421 3 62 . 1 1 62 62 ILE N N 15 1.180 0.030 . . . . . 50421 3 63 . 1 1 63 63 VAL N N 15 1.180 0.030 . . . . . 50421 3 64 . 1 1 64 64 GLN N N 15 1.210 0.040 . . . . . 50421 3 65 . 1 1 65 65 ALA N N 15 1.210 0.030 . . . . . 50421 3 66 . 1 1 66 66 CYS N N 15 1.226 0.021 . . . . . 50421 3 67 . 1 1 67 67 THR N N 15 1.380 0.030 . . . . . 50421 3 68 . 1 1 68 68 GLN N N 15 1.255 0.025 . . . . . 50421 3 69 . 1 1 69 69 ASP N N 15 1.130 0.012 . . . . . 50421 3 70 . 1 1 70 70 LYS N N 15 1.163 0.017 . . . . . 50421 3 71 . 1 1 71 71 GLN N N 15 1.170 0.019 . . . . . 50421 3 72 . 1 1 72 72 ALA N N 15 1.326 0.016 . . . . . 50421 3 73 . 1 1 73 73 ASN N N 15 1.138 0.018 . . . . . 50421 3 74 . 1 1 74 74 PHE N N 15 1.430 0.040 . . . . . 50421 3 75 . 1 1 75 75 LYS N N 15 1.490 0.040 . . . . . 50421 3 76 . 1 1 76 76 ASP N N 15 1.297 0.020 . . . . . 50421 3 77 . 1 1 77 77 LYS N N 15 1.207 0.020 . . . . . 50421 3 78 . 1 1 78 78 VAL N N 15 1.180 0.040 . . . . . 50421 3 79 . 1 1 79 79 LYS N N 15 1.220 0.030 . . . . . 50421 3 80 . 1 1 80 80 GLY N N 15 1.240 0.030 . . . . . 50421 3 81 . 1 1 81 81 GLU N N 15 1.230 0.021 . . . . . 50421 3 82 . 1 1 82 82 TRP N N 15 1.192 0.025 . . . . . 50421 3 83 . 1 1 82 82 TRP NE1 N 15 1.205 0.015 . . . . . 50421 3 84 . 1 1 83 83 ASP N N 15 1.174 0.020 . . . . . 50421 3 85 . 1 1 84 84 LYS N N 15 1.217 0.019 . . . . . 50421 3 86 . 1 1 85 85 ILE N N 15 1.271 0.020 . . . . . 50421 3 87 . 1 1 86 86 LYS N N 15 1.368 0.017 . . . . . 50421 3 88 . 1 1 87 87 LYS N N 15 1.411 0.012 . . . . . 50421 3 89 . 1 1 88 88 ASP N N 15 1.390 0.009 . . . . . 50421 3 90 . 1 1 89 89 MET N N 15 1.259 0.009 . . . . . 50421 3 stop_ save_ save_heteronucl_T1_relaxation_4 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_4 _Heteronucl_T1_list.Entry_ID 50421 _Heteronucl_T1_list.ID 4 _Heteronucl_T1_list.Name 'Side chain methyl R1 - pH 2.6' _Heteronucl_T1_list.Sample_condition_list_ID 2 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details 'The relaxation data are R1 values.' _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 23 'T1/R1 relaxation' . . . 50421 4 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 50421 4 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 13 13 VAL CG1 C 13 5.69 0.20 . . . . . 50421 4 2 . 1 1 13 13 VAL CG2 C 13 3.41 0.19 . . . . . 50421 4 3 . 1 1 22 22 LEU CD1 C 13 3.20 0.30 . . . . . 50421 4 4 . 1 1 22 22 LEU CD2 C 13 3.88 0.22 . . . . . 50421 4 5 . 1 1 24 24 VAL CG1 C 13 9.30 0.40 . . . . . 50421 4 6 . 1 1 24 24 VAL CG2 C 13 4.01 0.12 . . . . . 50421 4 7 . 1 1 33 33 VAL CG1 C 13 4.49 0.20 . . . . . 50421 4 8 . 1 1 33 33 VAL CG2 C 13 3.98 0.13 . . . . . 50421 4 9 . 1 1 39 39 LEU CD1 C 13 4.54 0.20 . . . . . 50421 4 10 . 1 1 39 39 LEU CD2 C 13 4.84 0.16 . . . . . 50421 4 11 . 1 1 49 49 VAL CG1 C 13 5.05 0.24 . . . . . 50421 4 12 . 1 1 49 49 VAL CG2 C 13 4.20 0.30 . . . . . 50421 4 13 . 1 1 50 50 LEU CD1 C 13 2.86 0.18 . . . . . 50421 4 14 . 1 1 50 50 LEU CD2 C 13 5.50 0.40 . . . . . 50421 4 15 . 1 1 52 52 VAL CG1 C 13 5.04 0.25 . . . . . 50421 4 16 . 1 1 52 52 VAL CG2 C 13 4.43 0.24 . . . . . 50421 4 17 . 1 1 55 55 ILE CD1 C 13 1.62 0.15 . . . . . 50421 4 18 . 1 1 58 58 VAL CG1 C 13 4.67 0.21 . . . . . 50421 4 19 . 1 1 58 58 VAL CG2 C 13 3.90 0.30 . . . . . 50421 4 20 . 1 1 62 62 ILE CD1 C 13 4.29 0.18 . . . . . 50421 4 21 . 1 1 63 63 VAL CG1 C 13 5.20 0.30 . . . . . 50421 4 22 . 1 1 63 63 VAL CG2 C 13 4.65 0.14 . . . . . 50421 4 23 . 1 1 78 78 VAL CG1 C 13 3.80 0.40 . . . . . 50421 4 24 . 1 1 78 78 VAL CG2 C 13 1.94 0.19 . . . . . 50421 4 25 . 1 1 85 85 ILE CD1 C 13 2.46 0.22 . . . . . 50421 4 stop_ save_ save_heteronucl_T1_relaxation_5 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_5 _Heteronucl_T1_list.Entry_ID 50421 _Heteronucl_T1_list.ID 5 _Heteronucl_T1_list.Name 'Side chain methyl R1 - pH 2.8' _Heteronucl_T1_list.Sample_condition_list_ID 3 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_3 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details 'The relaxation data are R1 values.' _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 25 'T1/R1 relaxation' . . . 50421 5 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 50421 5 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 13 13 VAL CG1 C 13 6.06 0.19 . . . . . 50421 5 2 . 1 1 13 13 VAL CG2 C 13 3.51 0.18 . . . . . 50421 5 3 . 1 1 22 22 LEU CD1 C 13 3.86 0.12 . . . . . 50421 5 4 . 1 1 22 22 LEU CD2 C 13 3.93 0.13 . . . . . 50421 5 5 . 1 1 24 24 VAL CG1 C 13 9.24 0.18 . . . . . 50421 5 6 . 1 1 24 24 VAL CG2 C 13 4.25 0.12 . . . . . 50421 5 7 . 1 1 33 33 VAL CG1 C 13 4.09 0.12 . . . . . 50421 5 8 . 1 1 33 33 VAL CG2 C 13 5.70 0.30 . . . . . 50421 5 9 . 1 1 39 39 LEU CD1 C 13 5.05 0.20 . . . . . 50421 5 10 . 1 1 39 39 LEU CD2 C 13 5.03 0.23 . . . . . 50421 5 11 . 1 1 49 49 VAL CG1 C 13 6.00 0.30 . . . . . 50421 5 12 . 1 1 49 49 VAL CG2 C 13 3.97 0.15 . . . . . 50421 5 13 . 1 1 50 50 LEU CD1 C 13 2.65 0.13 . . . . . 50421 5 14 . 1 1 50 50 LEU CD2 C 13 5.92 0.18 . . . . . 50421 5 15 . 1 1 52 52 VAL CG1 C 13 5.31 0.22 . . . . . 50421 5 16 . 1 1 52 52 VAL CG2 C 13 4.75 0.25 . . . . . 50421 5 17 . 1 1 55 55 ILE CD1 C 13 2.55 0.20 . . . . . 50421 5 18 . 1 1 58 58 VAL CG1 C 13 4.14 0.16 . . . . . 50421 5 19 . 1 1 58 58 VAL CG2 C 13 3.83 0.18 . . . . . 50421 5 20 . 1 1 62 62 ILE CD1 C 13 4.38 0.16 . . . . . 50421 5 21 . 1 1 63 63 VAL CG1 C 13 4.63 0.17 . . . . . 50421 5 22 . 1 1 63 63 VAL CG2 C 13 4.66 0.14 . . . . . 50421 5 23 . 1 1 78 78 VAL CG1 C 13 4.63 0.13 . . . . . 50421 5 24 . 1 1 78 78 VAL CG2 C 13 2.14 0.13 . . . . . 50421 5 25 . 1 1 85 85 ILE CD1 C 13 2.40 0.21 . . . . . 50421 5 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 50421 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'Backbone R2 - pH 2.0' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details 'The relaxation data are R2 values.' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 7 'T2/R2 relaxation' . . . 50421 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 50421 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 ASP N N 15 1.785 0.021 . . . . . . . 50421 1 2 . 1 1 3 3 ALA N N 15 1.450 0.090 . . . . . . . 50421 1 3 . 1 1 4 4 GLN N N 15 2.560 0.030 . . . . . . . 50421 1 4 . 1 1 5 5 LYS N N 15 2.050 0.030 . . . . . . . 50421 1 5 . 1 1 6 6 ALA N N 15 2.080 0.090 . . . . . . . 50421 1 6 . 1 1 7 7 ALA N N 15 2.190 0.040 . . . . . . . 50421 1 7 . 1 1 8 8 ASP N N 15 2.580 0.030 . . . . . . . 50421 1 8 . 1 1 9 9 ASN N N 15 2.770 0.100 . . . . . . . 50421 1 9 . 1 1 10 10 LYS N N 15 4.200 0.080 . . . . . . . 50421 1 10 . 1 1 11 11 LYS N N 15 3.020 0.050 . . . . . . . 50421 1 11 . 1 1 12 12 PRO N N 15 0.000 0.000 . . . . . . . 50421 1 12 . 1 1 13 13 VAL N N 15 5.620 0.090 . . . . . . . 50421 1 13 . 1 1 14 14 ASN N N 15 8.140 0.130 . . . . . . . 50421 1 14 . 1 1 15 15 SER N N 15 6.490 0.060 . . . . . . . 50421 1 15 . 1 1 16 16 TRP N N 15 6.620 0.080 . . . . . . . 50421 1 16 . 1 1 16 16 TRP NE1 N 15 7.270 0.160 . . . . . . . 50421 1 17 . 1 1 16 16 TRP NE1 N 15 6.830 0.130 . . . . . . . 50421 1 18 . 1 1 17 17 THR N N 15 9.200 0.300 . . . . . . . 50421 1 19 . 1 1 18 18 CYS N N 15 12.600 0.600 . . . . . . . 50421 1 20 . 1 1 19 19 GLU N N 15 12.340 0.190 . . . . . . . 50421 1 21 . 1 1 20 20 ASP N N 15 10.360 0.200 . . . . . . . 50421 1 22 . 1 1 21 21 PHE N N 15 10.840 0.250 . . . . . . . 50421 1 23 . 1 1 22 22 LEU N N 15 13.580 0.250 . . . . . . . 50421 1 24 . 1 1 23 23 ALA N N 15 13.200 0.400 . . . . . . . 50421 1 25 . 1 1 24 24 VAL N N 15 8.670 0.180 . . . . . . . 50421 1 26 . 1 1 25 25 ASP N N 15 8.260 0.100 . . . . . . . 50421 1 27 . 1 1 26 26 GLU N N 15 9.580 0.060 . . . . . . . 50421 1 28 . 1 1 27 27 SER N N 15 7.240 0.090 . . . . . . . 50421 1 29 . 1 1 28 28 PHE N N 15 6.100 0.060 . . . . . . . 50421 1 30 . 1 1 29 29 GLN N N 15 7.000 0.100 . . . . . . . 50421 1 31 . 1 1 30 30 PRO N N 15 0.000 0.000 . . . . . . . 50421 1 32 . 1 1 31 31 THR N N 15 5.430 0.140 . . . . . . . 50421 1 33 . 1 1 32 32 ALA N N 15 5.270 0.090 . . . . . . . 50421 1 34 . 1 1 33 33 VAL N N 15 5.200 0.080 . . . . . . . 50421 1 35 . 1 1 34 34 GLY N N 15 8.480 0.090 . . . . . . . 50421 1 36 . 1 1 35 35 PHE N N 15 5.490 0.080 . . . . . . . 50421 1 37 . 1 1 36 36 ALA N N 15 6.990 0.090 . . . . . . . 50421 1 38 . 1 1 37 37 GLU N N 15 5.310 0.050 . . . . . . . 50421 1 39 . 1 1 38 38 ALA N N 15 4.470 0.040 . . . . . . . 50421 1 40 . 1 1 39 39 LEU N N 15 5.640 0.040 . . . . . . . 50421 1 41 . 1 1 40 40 ASN N N 15 4.350 0.040 . . . . . . . 50421 1 42 . 1 1 41 41 ASN N N 15 4.560 0.040 . . . . . . . 50421 1 43 . 1 1 42 42 LYS N N 15 4.880 0.060 . . . . . . . 50421 1 44 . 1 1 43 43 ASP N N 15 4.470 0.030 . . . . . . . 50421 1 45 . 1 1 44 44 LYS N N 15 4.710 0.040 . . . . . . . 50421 1 46 . 1 1 45 45 PRO N N 15 0.000 0.000 . . . . . . . 50421 1 47 . 1 1 46 46 GLU N N 15 4.680 0.100 . . . . . . . 50421 1 48 . 1 1 47 47 ASP N N 15 5.140 0.080 . . . . . . . 50421 1 49 . 1 1 48 48 ALA N N 15 4.440 0.030 . . . . . . . 50421 1 50 . 1 1 49 49 VAL N N 15 4.900 0.040 . . . . . . . 50421 1 51 . 1 1 50 50 LEU N N 15 4.740 0.120 . . . . . . . 50421 1 52 . 1 1 51 51 ASP N N 15 5.290 0.040 . . . . . . . 50421 1 53 . 1 1 52 52 VAL N N 15 5.640 0.040 . . . . . . . 50421 1 54 . 1 1 53 53 GLN N N 15 5.810 0.060 . . . . . . . 50421 1 55 . 1 1 54 54 GLY N N 15 5.880 0.060 . . . . . . . 50421 1 56 . 1 1 55 55 ILE N N 15 6.220 0.080 . . . . . . . 50421 1 57 . 1 1 56 56 ALA N N 15 7.800 0.140 . . . . . . . 50421 1 58 . 1 1 57 57 THR N N 15 6.940 0.130 . . . . . . . 50421 1 59 . 1 1 58 58 VAL N N 15 10.850 0.120 . . . . . . . 50421 1 60 . 1 1 59 59 THR N N 15 8.900 0.300 . . . . . . . 50421 1 61 . 1 1 60 60 PRO N N 15 0.000 0.000 . . . . . . . 50421 1 62 . 1 1 61 61 ALA N N 15 3.311 0.016 . . . . . . . 50421 1 63 . 1 1 62 62 ILE N N 15 9.300 0.170 . . . . . . . 50421 1 64 . 1 1 63 63 VAL N N 15 11.300 0.300 . . . . . . . 50421 1 65 . 1 1 64 64 GLN N N 15 12.300 0.300 . . . . . . . 50421 1 66 . 1 1 65 65 ALA N N 15 12.050 0.200 . . . . . . . 50421 1 67 . 1 1 66 66 CYS N N 15 11.000 0.300 . . . . . . . 50421 1 68 . 1 1 67 67 THR N N 15 9.980 0.240 . . . . . . . 50421 1 69 . 1 1 68 68 GLN N N 15 3.590 0.060 . . . . . . . 50421 1 70 . 1 1 69 69 ASP N N 15 7.390 0.190 . . . . . . . 50421 1 71 . 1 1 70 70 LYS N N 15 0.000 0.000 . . . . . . . 50421 1 72 . 1 1 71 71 GLN N N 15 15.000 0.300 . . . . . . . 50421 1 73 . 1 1 72 72 ALA N N 15 6.830 0.100 . . . . . . . 50421 1 74 . 1 1 73 73 ASN N N 15 5.550 0.060 . . . . . . . 50421 1 75 . 1 1 74 74 PHE N N 15 6.200 0.300 . . . . . . . 50421 1 76 . 1 1 75 75 LYS N N 15 0.000 0.000 . . . . . . . 50421 1 77 . 1 1 76 76 ASP N N 15 5.100 0.050 . . . . . . . 50421 1 78 . 1 1 77 77 LYS N N 15 4.580 0.110 . . . . . . . 50421 1 79 . 1 1 78 78 VAL N N 15 5.540 0.050 . . . . . . . 50421 1 80 . 1 1 79 79 LYS N N 15 11.000 0.400 . . . . . . . 50421 1 81 . 1 1 80 80 GLY N N 15 9.980 0.120 . . . . . . . 50421 1 82 . 1 1 81 81 GLU N N 15 4.310 0.050 . . . . . . . 50421 1 83 . 1 1 82 82 TRP N N 15 4.610 0.070 . . . . . . . 50421 1 84 . 1 1 82 82 TRP NE1 N 15 4.000 0.080 . . . . . . . 50421 1 85 . 1 1 82 82 TRP NE1 N 15 12.800 0.500 . . . . . . . 50421 1 86 . 1 1 83 83 ASP N N 15 8.410 0.080 . . . . . . . 50421 1 87 . 1 1 84 84 LYS N N 15 4.990 0.050 . . . . . . . 50421 1 88 . 1 1 85 85 ILE N N 15 5.670 0.070 . . . . . . . 50421 1 89 . 1 1 86 86 LYS N N 15 3.080 0.200 . . . . . . . 50421 1 90 . 1 1 87 87 LYS N N 15 7.110 0.180 . . . . . . . 50421 1 91 . 1 1 88 88 ASP N N 15 4.020 0.040 . . . . . . . 50421 1 92 . 1 1 89 89 MET N N 15 3.600 0.060 . . . . . . . 50421 1 stop_ save_ save_heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Entry_ID 50421 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name 'Backbone R2 - pH 2.6' _Heteronucl_T2_list.Sample_condition_list_ID 2 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details 'The relaxation data are R2 values.' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 'T2/R2 relaxation' . . . 50421 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 50421 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 ASP N N 15 2.100 0.040 . . . . . . . 50421 2 2 . 1 1 3 3 ALA N N 15 2.080 0.050 . . . . . . . 50421 2 3 . 1 1 4 4 GLN N N 15 3.550 0.050 . . . . . . . 50421 2 4 . 1 1 5 5 LYS N N 15 3.310 0.070 . . . . . . . 50421 2 5 . 1 1 6 6 ALA N N 15 3.630 0.060 . . . . . . . 50421 2 6 . 1 1 7 7 ALA N N 15 4.620 0.070 . . . . . . . 50421 2 7 . 1 1 8 8 ASP N N 15 6.090 0.060 . . . . . . . 50421 2 8 . 1 1 9 9 ASN N N 15 9.140 0.130 . . . . . . . 50421 2 9 . 1 1 10 10 LYS N N 15 9.850 0.080 . . . . . . . 50421 2 10 . 1 1 11 11 LYS N N 15 9.500 0.090 . . . . . . . 50421 2 11 . 1 1 12 12 PRO N N 15 0.000 0.000 . . . . . . . 50421 2 12 . 1 1 13 13 VAL N N 15 14.070 0.160 . . . . . . . 50421 2 13 . 1 1 14 14 ASN N N 15 16.820 0.170 . . . . . . . 50421 2 14 . 1 1 15 15 SER N N 15 14.700 0.300 . . . . . . . 50421 2 15 . 1 1 16 16 TRP N N 15 10.510 0.150 . . . . . . . 50421 2 16 . 1 1 16 16 TRP NE1 N 15 11.920 0.140 . . . . . . . 50421 2 17 . 1 1 17 17 THR N N 15 13.890 0.120 . . . . . . . 50421 2 18 . 1 1 18 18 CYS N N 15 14.310 0.110 . . . . . . . 50421 2 19 . 1 1 19 19 GLU N N 15 13.920 0.100 . . . . . . . 50421 2 20 . 1 1 20 20 ASP N N 15 12.830 0.110 . . . . . . . 50421 2 21 . 1 1 21 21 PHE N N 15 14.280 0.170 . . . . . . . 50421 2 22 . 1 1 22 22 LEU N N 15 0.000 0.000 . . . . . . . 50421 2 23 . 1 1 23 23 ALA N N 15 13.790 0.100 . . . . . . . 50421 2 24 . 1 1 24 24 VAL N N 15 14.340 0.070 . . . . . . . 50421 2 25 . 1 1 25 25 ASP N N 15 12.240 0.100 . . . . . . . 50421 2 26 . 1 1 26 26 GLU N N 15 12.730 0.100 . . . . . . . 50421 2 27 . 1 1 27 27 SER N N 15 13.160 0.200 . . . . . . . 50421 2 28 . 1 1 28 28 PHE N N 15 13.980 0.120 . . . . . . . 50421 2 29 . 1 1 29 29 GLN N N 15 13.420 0.100 . . . . . . . 50421 2 30 . 1 1 30 30 PRO N N 15 0.000 0.000 . . . . . . . 50421 2 31 . 1 1 31 31 THR N N 15 12.500 0.300 . . . . . . . 50421 2 32 . 1 1 32 32 ALA N N 15 13.410 0.160 . . . . . . . 50421 2 33 . 1 1 33 33 VAL N N 15 24.100 4.300 . . . . . . . 50421 2 34 . 1 1 34 34 GLY N N 15 13.720 0.160 . . . . . . . 50421 2 35 . 1 1 35 35 PHE N N 15 14.840 0.150 . . . . . . . 50421 2 36 . 1 1 36 36 ALA N N 15 13.040 0.160 . . . . . . . 50421 2 37 . 1 1 37 37 GLU N N 15 12.840 0.210 . . . . . . . 50421 2 38 . 1 1 38 38 ALA N N 15 12.630 0.070 . . . . . . . 50421 2 39 . 1 1 39 39 LEU N N 15 12.650 0.140 . . . . . . . 50421 2 40 . 1 1 40 40 ASN N N 15 14.620 0.220 . . . . . . . 50421 2 41 . 1 1 41 41 ASN N N 15 12.830 0.100 . . . . . . . 50421 2 42 . 1 1 42 42 LYS N N 15 12.700 0.500 . . . . . . . 50421 2 43 . 1 1 43 43 ASP N N 15 12.680 0.070 . . . . . . . 50421 2 44 . 1 1 44 44 LYS N N 15 12.360 0.180 . . . . . . . 50421 2 45 . 1 1 45 45 PRO N N 15 0.000 0.000 . . . . . . . 50421 2 46 . 1 1 46 46 GLU N N 15 12.700 0.070 . . . . . . . 50421 2 47 . 1 1 47 47 ASP N N 15 13.020 0.140 . . . . . . . 50421 2 48 . 1 1 48 48 ALA N N 15 12.310 0.080 . . . . . . . 50421 2 49 . 1 1 49 49 VAL N N 15 14.030 0.160 . . . . . . . 50421 2 50 . 1 1 50 50 LEU N N 15 13.730 0.220 . . . . . . . 50421 2 51 . 1 1 51 51 ASP N N 15 15.550 0.200 . . . . . . . 50421 2 52 . 1 1 52 52 VAL N N 15 15.320 0.230 . . . . . . . 50421 2 53 . 1 1 53 53 GLN N N 15 0.000 0.000 . . . . . . . 50421 2 54 . 1 1 54 54 GLY N N 15 14.260 0.110 . . . . . . . 50421 2 55 . 1 1 55 55 ILE N N 15 0.000 0.000 . . . . . . . 50421 2 56 . 1 1 56 56 ALA N N 15 14.540 0.070 . . . . . . . 50421 2 57 . 1 1 57 57 THR N N 15 12.650 0.220 . . . . . . . 50421 2 58 . 1 1 58 58 VAL N N 15 15.740 0.170 . . . . . . . 50421 2 59 . 1 1 59 59 THR N N 15 13.940 0.110 . . . . . . . 50421 2 60 . 1 1 60 60 PRO N N 15 0.000 0.000 . . . . . . . 50421 2 61 . 1 1 61 61 ALA N N 15 14.420 0.130 . . . . . . . 50421 2 62 . 1 1 62 62 ILE N N 15 14.620 0.190 . . . . . . . 50421 2 63 . 1 1 63 63 VAL N N 15 14.660 0.140 . . . . . . . 50421 2 64 . 1 1 64 64 GLN N N 15 13.810 0.100 . . . . . . . 50421 2 65 . 1 1 65 65 ALA N N 15 14.870 0.100 . . . . . . . 50421 2 66 . 1 1 66 66 CYS N N 15 13.720 0.080 . . . . . . . 50421 2 67 . 1 1 67 67 THR N N 15 14.400 0.300 . . . . . . . 50421 2 68 . 1 1 68 68 GLN N N 15 14.100 0.100 . . . . . . . 50421 2 69 . 1 1 69 69 ASP N N 15 12.200 0.090 . . . . . . . 50421 2 70 . 1 1 70 70 LYS N N 15 13.560 0.110 . . . . . . . 50421 2 71 . 1 1 71 71 GLN N N 15 13.400 0.300 . . . . . . . 50421 2 72 . 1 1 72 72 ALA N N 15 14.020 0.100 . . . . . . . 50421 2 73 . 1 1 73 73 ASN N N 15 0.000 0.000 . . . . . . . 50421 2 74 . 1 1 74 74 PHE N N 15 15.330 0.170 . . . . . . . 50421 2 75 . 1 1 75 75 LYS N N 15 15.100 0.080 . . . . . . . 50421 2 76 . 1 1 76 76 ASP N N 15 15.630 0.110 . . . . . . . 50421 2 77 . 1 1 77 77 LYS N N 15 14.020 0.160 . . . . . . . 50421 2 78 . 1 1 78 78 VAL N N 15 13.810 0.100 . . . . . . . 50421 2 79 . 1 1 79 79 LYS N N 15 14.430 0.200 . . . . . . . 50421 2 80 . 1 1 80 80 GLY N N 15 14.130 0.090 . . . . . . . 50421 2 81 . 1 1 81 81 GLU N N 15 13.120 0.060 . . . . . . . 50421 2 82 . 1 1 82 82 TRP N N 15 14.550 0.110 . . . . . . . 50421 2 83 . 1 1 82 82 TRP NE1 N 15 9.490 0.070 . . . . . . . 50421 2 84 . 1 1 83 83 ASP N N 15 12.910 0.120 . . . . . . . 50421 2 85 . 1 1 84 84 LYS N N 15 12.380 0.110 . . . . . . . 50421 2 86 . 1 1 85 85 ILE N N 15 11.240 0.120 . . . . . . . 50421 2 87 . 1 1 86 86 LYS N N 15 12.090 0.150 . . . . . . . 50421 2 88 . 1 1 87 87 LYS N N 15 8.760 0.030 . . . . . . . 50421 2 89 . 1 1 88 88 ASP N N 15 6.810 0.070 . . . . . . . 50421 2 90 . 1 1 89 89 MET N N 15 4.900 0.080 . . . . . . . 50421 2 stop_ save_ save_heteronucl_T2_relaxation_3 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_3 _Heteronucl_T2_list.Entry_ID 50421 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Name 'Backbone R2 - pH 2.8' _Heteronucl_T2_list.Sample_condition_list_ID 3 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_3 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details 'The relaxation data are R2 values.' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 'T2/R2 relaxation' . . . 50421 3 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 50421 3 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 ASP N N 15 1.563 0.018 . . . . . . . 50421 3 2 . 1 1 3 3 ALA N N 15 2.090 0.030 . . . . . . . 50421 3 3 . 1 1 4 4 GLN N N 15 3.290 0.050 . . . . . . . 50421 3 4 . 1 1 5 5 LYS N N 15 3.370 0.060 . . . . . . . 50421 3 5 . 1 1 6 6 ALA N N 15 4.040 0.024 . . . . . . . 50421 3 6 . 1 1 7 7 ALA N N 15 4.870 0.080 . . . . . . . 50421 3 7 . 1 1 8 8 ASP N N 15 6.000 0.040 . . . . . . . 50421 3 8 . 1 1 9 9 ASN N N 15 7.770 0.040 . . . . . . . 50421 3 9 . 1 1 10 10 LYS N N 15 9.860 0.050 . . . . . . . 50421 3 10 . 1 1 11 11 LYS N N 15 9.570 0.060 . . . . . . . 50421 3 11 . 1 1 12 12 PRO N N 15 0.000 0.000 . . . . . . . 50421 3 12 . 1 1 13 13 VAL N N 15 14.100 0.400 . . . . . . . 50421 3 13 . 1 1 14 14 ASN N N 15 15.800 0.400 . . . . . . . 50421 3 14 . 1 1 15 15 SER N N 15 14.350 0.230 . . . . . . . 50421 3 15 . 1 1 16 16 TRP N N 15 8.000 0.300 . . . . . . . 50421 3 16 . 1 1 16 16 TRP NE1 N 15 12.080 0.180 . . . . . . . 50421 3 17 . 1 1 17 17 THR N N 15 14.060 0.240 . . . . . . . 50421 3 18 . 1 1 18 18 CYS N N 15 14.900 0.300 . . . . . . . 50421 3 19 . 1 1 19 19 GLU N N 15 13.800 0.300 . . . . . . . 50421 3 20 . 1 1 20 20 ASP N N 15 13.100 0.080 . . . . . . . 50421 3 21 . 1 1 21 21 PHE N N 15 14.400 0.300 . . . . . . . 50421 3 22 . 1 1 22 22 LEU N N 15 13.500 0.800 . . . . . . . 50421 3 23 . 1 1 23 23 ALA N N 15 13.700 0.300 . . . . . . . 50421 3 24 . 1 1 24 24 VAL N N 15 14.440 0.140 . . . . . . . 50421 3 25 . 1 1 25 25 ASP N N 15 12.860 0.170 . . . . . . . 50421 3 26 . 1 1 26 26 GLU N N 15 12.900 0.090 . . . . . . . 50421 3 27 . 1 1 27 27 SER N N 15 13.440 0.200 . . . . . . . 50421 3 28 . 1 1 28 28 PHE N N 15 14.200 0.300 . . . . . . . 50421 3 29 . 1 1 29 29 GLN N N 15 13.300 0.300 . . . . . . . 50421 3 30 . 1 1 30 30 PRO N N 15 0.000 0.000 . . . . . . . 50421 3 31 . 1 1 31 31 THR N N 15 12.760 0.180 . . . . . . . 50421 3 32 . 1 1 32 32 ALA N N 15 13.850 0.250 . . . . . . . 50421 3 33 . 1 1 33 33 VAL N N 15 12.900 0.800 . . . . . . . 50421 3 34 . 1 1 34 34 GLY N N 15 13.700 0.400 . . . . . . . 50421 3 35 . 1 1 35 35 PHE N N 15 15.000 0.400 . . . . . . . 50421 3 36 . 1 1 36 36 ALA N N 15 13.700 0.300 . . . . . . . 50421 3 37 . 1 1 37 37 GLU N N 15 13.700 0.400 . . . . . . . 50421 3 38 . 1 1 38 38 ALA N N 15 13.040 0.180 . . . . . . . 50421 3 39 . 1 1 39 39 LEU N N 15 14.260 0.180 . . . . . . . 50421 3 40 . 1 1 40 40 ASN N N 15 15.400 0.300 . . . . . . . 50421 3 41 . 1 1 41 41 ASN N N 15 12.300 0.210 . . . . . . . 50421 3 42 . 1 1 42 42 LYS N N 15 9.000 0.300 . . . . . . . 50421 3 43 . 1 1 43 43 ASP N N 15 13.070 0.160 . . . . . . . 50421 3 44 . 1 1 44 44 LYS N N 15 12.900 0.300 . . . . . . . 50421 3 45 . 1 1 45 45 PRO N N 15 0.000 0.000 . . . . . . . 50421 3 46 . 1 1 46 46 GLU N N 15 13.800 0.160 . . . . . . . 50421 3 47 . 1 1 47 47 ASP N N 15 13.430 0.140 . . . . . . . 50421 3 48 . 1 1 48 48 ALA N N 15 12.500 0.100 . . . . . . . 50421 3 49 . 1 1 49 49 VAL N N 15 15.200 0.300 . . . . . . . 50421 3 50 . 1 1 50 50 LEU N N 15 14.100 0.300 . . . . . . . 50421 3 51 . 1 1 51 51 ASP N N 15 16.400 0.300 . . . . . . . 50421 3 52 . 1 1 52 52 VAL N N 15 14.400 0.300 . . . . . . . 50421 3 53 . 1 1 53 53 GLN N N 15 6.900 0.300 . . . . . . . 50421 3 54 . 1 1 54 54 GLY N N 15 13.720 0.190 . . . . . . . 50421 3 55 . 1 1 55 55 ILE N N 15 6.030 0.240 . . . . . . . 50421 3 56 . 1 1 56 56 ALA N N 15 14.750 0.140 . . . . . . . 50421 3 57 . 1 1 57 57 THR N N 15 13.150 0.170 . . . . . . . 50421 3 58 . 1 1 58 58 VAL N N 15 15.280 0.120 . . . . . . . 50421 3 59 . 1 1 59 59 THR N N 15 14.900 0.400 . . . . . . . 50421 3 60 . 1 1 60 60 PRO N N 15 0.000 0.000 . . . . . . . 50421 3 61 . 1 1 61 61 ALA N N 15 14.720 0.180 . . . . . . . 50421 3 62 . 1 1 62 62 ILE N N 15 13.700 0.500 . . . . . . . 50421 3 63 . 1 1 63 63 VAL N N 15 15.330 0.130 . . . . . . . 50421 3 64 . 1 1 64 64 GLN N N 15 14.250 0.150 . . . . . . . 50421 3 65 . 1 1 65 65 ALA N N 15 15.790 0.230 . . . . . . . 50421 3 66 . 1 1 66 66 CYS N N 15 14.070 0.160 . . . . . . . 50421 3 67 . 1 1 67 67 THR N N 15 14.600 0.300 . . . . . . . 50421 3 68 . 1 1 68 68 GLN N N 15 14.170 0.150 . . . . . . . 50421 3 69 . 1 1 69 69 ASP N N 15 12.400 0.170 . . . . . . . 50421 3 70 . 1 1 70 70 LYS N N 15 13.440 0.190 . . . . . . . 50421 3 71 . 1 1 71 71 GLN N N 15 13.620 0.210 . . . . . . . 50421 3 72 . 1 1 72 72 ALA N N 15 14.060 0.120 . . . . . . . 50421 3 73 . 1 1 73 73 ASN N N 15 17.200 0.800 . . . . . . . 50421 3 74 . 1 1 74 74 PHE N N 15 14.900 0.600 . . . . . . . 50421 3 75 . 1 1 75 75 LYS N N 15 14.290 0.240 . . . . . . . 50421 3 76 . 1 1 76 76 ASP N N 15 14.800 0.300 . . . . . . . 50421 3 77 . 1 1 77 77 LYS N N 15 14.500 0.300 . . . . . . . 50421 3 78 . 1 1 78 78 VAL N N 15 14.370 0.160 . . . . . . . 50421 3 79 . 1 1 79 79 LYS N N 15 15.360 0.250 . . . . . . . 50421 3 80 . 1 1 80 80 GLY N N 15 14.980 0.240 . . . . . . . 50421 3 81 . 1 1 81 81 GLU N N 15 13.080 0.140 . . . . . . . 50421 3 82 . 1 1 82 82 TRP N N 15 14.700 0.400 . . . . . . . 50421 3 83 . 1 1 82 82 TRP NE1 N 15 9.670 0.070 . . . . . . . 50421 3 84 . 1 1 83 83 ASP N N 15 13.670 0.190 . . . . . . . 50421 3 85 . 1 1 84 84 LYS N N 15 12.690 0.200 . . . . . . . 50421 3 86 . 1 1 85 85 ILE N N 15 11.950 0.080 . . . . . . . 50421 3 87 . 1 1 86 86 LYS N N 15 12.580 0.180 . . . . . . . 50421 3 88 . 1 1 87 87 LYS N N 15 8.360 0.050 . . . . . . . 50421 3 89 . 1 1 88 88 ASP N N 15 6.690 0.040 . . . . . . . 50421 3 90 . 1 1 89 89 MET N N 15 4.820 0.030 . . . . . . . 50421 3 stop_ save_ save_heteronucl_T2_relaxation_4 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_4 _Heteronucl_T2_list.Entry_ID 50421 _Heteronucl_T2_list.ID 4 _Heteronucl_T2_list.Name 'Side chain methyl R2 - pH 2.6' _Heteronucl_T2_list.Sample_condition_list_ID 2 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details 'The relaxation data are R2 values.' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 24 'T2/R2 relaxation' . . . 50421 4 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 50421 4 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 13 13 VAL CG1 C 13 13.9 3.4 . . . . . . . 50421 4 2 . 1 1 13 13 VAL CG2 C 13 12.9 0.8 . . . . . . . 50421 4 3 . 1 1 22 22 LEU CD1 C 13 50.6 12.0 . . . . . . . 50421 4 4 . 1 1 22 22 LEU CD2 C 13 14.6 1.9 . . . . . . . 50421 4 5 . 1 1 24 24 VAL CG1 C 13 24.8 3.7 . . . . . . . 50421 4 6 . 1 1 24 24 VAL CG2 C 13 12.6 1.0 . . . . . . . 50421 4 7 . 1 1 33 33 VAL CG1 C 13 14.0 1.0 . . . . . . . 50421 4 8 . 1 1 33 33 VAL CG2 C 13 23.1 2.5 . . . . . . . 50421 4 9 . 1 1 39 39 LEU CD1 C 13 11.9 0.6 . . . . . . . 50421 4 10 . 1 1 39 39 LEU CD2 C 13 19.0 1.6 . . . . . . . 50421 4 11 . 1 1 49 49 VAL CG1 C 13 17.7 1.6 . . . . . . . 50421 4 12 . 1 1 49 49 VAL CG2 C 13 0.00 0.0 . . . . . . . 50421 4 13 . 1 1 50 50 LEU CD1 C 13 12.8 0.8 . . . . . . . 50421 4 14 . 1 1 50 50 LEU CD2 C 13 13.6 0.8 . . . . . . . 50421 4 15 . 1 1 52 52 VAL CG1 C 13 17.6 2.2 . . . . . . . 50421 4 16 . 1 1 52 52 VAL CG2 C 13 18.4 1.8 . . . . . . . 50421 4 17 . 1 1 55 55 ILE CD1 C 13 8.7 0.7 . . . . . . . 50421 4 18 . 1 1 58 58 VAL CG1 C 13 20.1 3.5 . . . . . . . 50421 4 19 . 1 1 58 58 VAL CG2 C 13 14.0 2.1 . . . . . . . 50421 4 20 . 1 1 62 62 ILE CD1 C 13 0.00 0.0 . . . . . . . 50421 4 21 . 1 1 63 63 VAL CG1 C 13 17.9 1.7 . . . . . . . 50421 4 22 . 1 1 63 63 VAL CG2 C 13 13.4 0.9 . . . . . . . 50421 4 23 . 1 1 78 78 VAL CG1 C 13 20.0 2.6 . . . . . . . 50421 4 24 . 1 1 78 78 VAL CG2 C 13 13.5 1.4 . . . . . . . 50421 4 25 . 1 1 85 85 ILE CD1 C 13 6.8 0.6 . . . . . . . 50421 4 stop_ save_ save_heteronucl_T2_relaxation_5 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_5 _Heteronucl_T2_list.Entry_ID 50421 _Heteronucl_T2_list.ID 5 _Heteronucl_T2_list.Name 'Side chain methyl R2 - pH 2.8' _Heteronucl_T2_list.Sample_condition_list_ID 3 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_3 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details 'The relaxation data are R2 values.' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 26 'T2/R2 relaxation' . . . 50421 5 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 50421 5 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 13 13 VAL CG1 C 13 14.8 2.3 . . . . . . . 50421 5 2 . 1 1 13 13 VAL CG2 C 13 14.2 0.8 . . . . . . . 50421 5 3 . 1 1 22 22 LEU CD1 C 13 15.0 2.1 . . . . . . . 50421 5 4 . 1 1 22 22 LEU CD2 C 13 14.0 0.7 . . . . . . . 50421 5 5 . 1 1 24 24 VAL CG1 C 13 23.2 1.8 . . . . . . . 50421 5 6 . 1 1 24 24 VAL CG2 C 13 14.3 0.8 . . . . . . . 50421 5 7 . 1 1 33 33 VAL CG1 C 13 15.8 0.8 . . . . . . . 50421 5 8 . 1 1 33 33 VAL CG2 C 13 22.8 1.9 . . . . . . . 50421 5 9 . 1 1 39 39 LEU CD1 C 13 14.0 0.7 . . . . . . . 50421 5 10 . 1 1 39 39 LEU CD2 C 13 26.1 1.4 . . . . . . . 50421 5 11 . 1 1 49 49 VAL CG1 C 13 17.1 1.0 . . . . . . . 50421 5 12 . 1 1 49 49 VAL CG2 C 13 13.8 2.2 . . . . . . . 50421 5 13 . 1 1 50 50 LEU CD1 C 13 12.8 1.0 . . . . . . . 50421 5 14 . 1 1 50 50 LEU CD2 C 13 15.5 0.7 . . . . . . . 50421 5 15 . 1 1 52 52 VAL CG1 C 13 16.2 1.1 . . . . . . . 50421 5 16 . 1 1 52 52 VAL CG2 C 13 14.5 1.1 . . . . . . . 50421 5 17 . 1 1 55 55 ILE CD1 C 13 12.6 0.7 . . . . . . . 50421 5 18 . 1 1 58 58 VAL CG1 C 13 14.2 1.1 . . . . . . . 50421 5 19 . 1 1 58 58 VAL CG2 C 13 13.3 1.3 . . . . . . . 50421 5 20 . 1 1 62 62 ILE CD1 C 13 18.9 2.9 . . . . . . . 50421 5 21 . 1 1 63 63 VAL CG1 C 13 14.4 1.2 . . . . . . . 50421 5 22 . 1 1 63 63 VAL CG2 C 13 16.1 1.1 . . . . . . . 50421 5 23 . 1 1 78 78 VAL CG1 C 13 16.1 1.5 . . . . . . . 50421 5 24 . 1 1 78 78 VAL CG2 C 13 13.4 1.0 . . . . . . . 50421 5 25 . 1 1 85 85 ILE CD1 C 13 7.6 0.5 . . . . . . . 50421 5 stop_ save_