data_50734 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50734 _Entry.Title ; NMR backbone resonance assignment of the selenoprotein SelW1 (oxidized) from Chlamydomonas reinhardtii. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-25 _Entry.Accession_date 2021-01-25 _Entry.Last_release_date 2021-03-04 _Entry.Original_release_date 2021-03-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Karsten Seeger . . . 0000-0002-9885-0315 50734 2 Christian Schmidt . . . . 50734 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 50734 heteronucl_NOEs 1 50734 heteronucl_T1_relaxation 1 50734 heteronucl_T2_relaxation 1 50734 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 370 50734 '15N chemical shifts' 122 50734 '1H chemical shifts' 543 50734 'T1 relaxation values' 109 50734 'T2 relaxation values' 109 50734 'heteronuclear NOE values' 94 50734 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 . . 2021-08-17 2021-01-25 update BMRB 'update entry citation' 50734 1 . . 2021-07-11 2021-01-25 original author 'original release' 50734 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50745 'NMR backbone resonance assignment of the selenoprotein SelW1 (reduced) from Chlamydomonas reinhardtii.' 50734 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50734 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34216797 _Citation.DOI 10.1016/j.bbapap.2021.140685 _Citation.Full_citation . _Citation.Title ; Structural and biophysical characterization of the selenoprotein SelW1 from Chlamydomonas reinhardtii. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Proteins Proteom.' _Citation.Journal_name_full 'Biochimica et biophysica acta. Proteins and proteomics' _Citation.Journal_volume 1869 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-1454 _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 140685 _Citation.Page_last 140685 _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 Christian Schmidt . L. . . 50734 1 2 Jan Daberger . . . . 50734 1 3 Michael Sobek . . . . 50734 1 4 Karsten Seeger . . . . 50734 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50734 _Assembly.ID 1 _Assembly.Name 'Selenoprotein W1' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 . _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 'SelW1, conformer 1' 1 $entity_1 . . yes native yes no . . . 50734 1 2 'SelW1, conformer 2' 1 $entity_1 . . yes native yes no . . . 50734 1 3 'SelW1, conformer 3' 1 $entity_1 . . yes native yes no . . . 50734 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 11 11 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . . . 50734 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50734 _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 ; MAPVQVHVLYCGGCGYGSRY RSLENAIRMKFPNADIKFSF EATPQATGFFEVEVNGELVH SKKNGGGHVDNQEKVERIFA KIGEALAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The U14C mutant Selenoprotein W1 (provided amino acid sequence) is investigated. In the wildtype selenoprotein W1 from Chlamydomonas position 14 is selenocystein. ; _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 88 _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 ; The U14C mutant Selenoprotein W1 (provided amino acid sequence) is investigated. In the wildtype selenoprotein W1 from Chlamydomonas position 14 is selenocystein. ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI XP_001693901 . . . . . . . . . . . . . . . . 50734 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'redox protein' 50734 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50734 1 2 . ALA . 50734 1 3 . PRO . 50734 1 4 . VAL . 50734 1 5 . GLN . 50734 1 6 . VAL . 50734 1 7 . HIS . 50734 1 8 . VAL . 50734 1 9 . LEU . 50734 1 10 . TYR . 50734 1 11 . CYS . 50734 1 12 . GLY . 50734 1 13 . GLY . 50734 1 14 . CYS . 50734 1 15 . GLY . 50734 1 16 . TYR . 50734 1 17 . GLY . 50734 1 18 . SER . 50734 1 19 . ARG . 50734 1 20 . TYR . 50734 1 21 . ARG . 50734 1 22 . SER . 50734 1 23 . LEU . 50734 1 24 . GLU . 50734 1 25 . ASN . 50734 1 26 . ALA . 50734 1 27 . ILE . 50734 1 28 . ARG . 50734 1 29 . MET . 50734 1 30 . LYS . 50734 1 31 . PHE . 50734 1 32 . PRO . 50734 1 33 . ASN . 50734 1 34 . ALA . 50734 1 35 . ASP . 50734 1 36 . ILE . 50734 1 37 . LYS . 50734 1 38 . PHE . 50734 1 39 . SER . 50734 1 40 . PHE . 50734 1 41 . GLU . 50734 1 42 . ALA . 50734 1 43 . THR . 50734 1 44 . PRO . 50734 1 45 . GLN . 50734 1 46 . ALA . 50734 1 47 . THR . 50734 1 48 . GLY . 50734 1 49 . PHE . 50734 1 50 . PHE . 50734 1 51 . GLU . 50734 1 52 . VAL . 50734 1 53 . GLU . 50734 1 54 . VAL . 50734 1 55 . ASN . 50734 1 56 . GLY . 50734 1 57 . GLU . 50734 1 58 . LEU . 50734 1 59 . VAL . 50734 1 60 . HIS . 50734 1 61 . SER . 50734 1 62 . LYS . 50734 1 63 . LYS . 50734 1 64 . ASN . 50734 1 65 . GLY . 50734 1 66 . GLY . 50734 1 67 . GLY . 50734 1 68 . HIS . 50734 1 69 . VAL . 50734 1 70 . ASP . 50734 1 71 . ASN . 50734 1 72 . GLN . 50734 1 73 . GLU . 50734 1 74 . LYS . 50734 1 75 . VAL . 50734 1 76 . GLU . 50734 1 77 . ARG . 50734 1 78 . ILE . 50734 1 79 . PHE . 50734 1 80 . ALA . 50734 1 81 . LYS . 50734 1 82 . ILE . 50734 1 83 . GLY . 50734 1 84 . GLU . 50734 1 85 . ALA . 50734 1 86 . LEU . 50734 1 87 . ALA . 50734 1 88 . LYS . 50734 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50734 1 . ALA 2 2 50734 1 . PRO 3 3 50734 1 . VAL 4 4 50734 1 . GLN 5 5 50734 1 . VAL 6 6 50734 1 . HIS 7 7 50734 1 . VAL 8 8 50734 1 . LEU 9 9 50734 1 . TYR 10 10 50734 1 . CYS 11 11 50734 1 . GLY 12 12 50734 1 . GLY 13 13 50734 1 . CYS 14 14 50734 1 . GLY 15 15 50734 1 . TYR 16 16 50734 1 . GLY 17 17 50734 1 . SER 18 18 50734 1 . ARG 19 19 50734 1 . TYR 20 20 50734 1 . ARG 21 21 50734 1 . SER 22 22 50734 1 . LEU 23 23 50734 1 . GLU 24 24 50734 1 . ASN 25 25 50734 1 . ALA 26 26 50734 1 . ILE 27 27 50734 1 . ARG 28 28 50734 1 . MET 29 29 50734 1 . LYS 30 30 50734 1 . PHE 31 31 50734 1 . PRO 32 32 50734 1 . ASN 33 33 50734 1 . ALA 34 34 50734 1 . ASP 35 35 50734 1 . ILE 36 36 50734 1 . LYS 37 37 50734 1 . PHE 38 38 50734 1 . SER 39 39 50734 1 . PHE 40 40 50734 1 . GLU 41 41 50734 1 . ALA 42 42 50734 1 . THR 43 43 50734 1 . PRO 44 44 50734 1 . GLN 45 45 50734 1 . ALA 46 46 50734 1 . THR 47 47 50734 1 . GLY 48 48 50734 1 . PHE 49 49 50734 1 . PHE 50 50 50734 1 . GLU 51 51 50734 1 . VAL 52 52 50734 1 . GLU 53 53 50734 1 . VAL 54 54 50734 1 . ASN 55 55 50734 1 . GLY 56 56 50734 1 . GLU 57 57 50734 1 . LEU 58 58 50734 1 . VAL 59 59 50734 1 . HIS 60 60 50734 1 . SER 61 61 50734 1 . LYS 62 62 50734 1 . LYS 63 63 50734 1 . ASN 64 64 50734 1 . GLY 65 65 50734 1 . GLY 66 66 50734 1 . GLY 67 67 50734 1 . HIS 68 68 50734 1 . VAL 69 69 50734 1 . ASP 70 70 50734 1 . ASN 71 71 50734 1 . GLN 72 72 50734 1 . GLU 73 73 50734 1 . LYS 74 74 50734 1 . VAL 75 75 50734 1 . GLU 76 76 50734 1 . ARG 77 77 50734 1 . ILE 78 78 50734 1 . PHE 79 79 50734 1 . ALA 80 80 50734 1 . LYS 81 81 50734 1 . ILE 82 82 50734 1 . GLY 83 83 50734 1 . GLU 84 84 50734 1 . ALA 85 85 50734 1 . LEU 86 86 50734 1 . ALA 87 87 50734 1 . LYS 88 88 50734 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 50734 _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 . 3055 organism . 'Chlamydomonas reinhardtii' 'green algae' . . Eukaryota Viridiplantae Chlamydomonas reinhardtii . . . . . . . . . . . . . 50734 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 50734 _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 'E. coli BL21 Gold' . . plasmid . . pET-15b . . 'U14C SelW1 mutant' 50734 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50734 _Sample.ID 1 _Sample.Name '15N SelW1 oxidized' _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 'Selenoprotein W1' [U-15N] . . 1 $entity_1 . . 0.89 0.68 1.1 mM . . . . 50734 1 2 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50734 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50734 1 4 TSP 'natural abundance' . . . . . . 0.1 . . mM . . . . 50734 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50734 _Sample.ID 2 _Sample.Name '13C15N SelW1 oxidized' _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 'Selenoprotein W1' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 0.9 1.1 mM . . . . 50734 2 2 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50734 2 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50734 2 4 TSP 'natural abundance' . . . . . . 0.1 . . mM . . . . 50734 2 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 50734 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'resonance assignment and backbone dynamics' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 50734 1 pressure 1 . atm 50734 1 temperature 298 . K 50734 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50734 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50734 1 'data analysis' . 50734 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50734 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.2 and higher' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50734 2 processing . 50734 2 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 50734 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'DRX 500 Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 50734 _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 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 2 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 3 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 6 '3D HN(CA)CO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 8 '3D HCCH-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 11 '15N-(1H) NOE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 12 'T1/R1 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 1 13 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50734 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 50734 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name referencing _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 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 50734 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50734 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50734 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50734 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'oxidized SelW1 chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 50734 1 2 '3D HNCO' . . . 50734 1 3 '3D HNCA' . . . 50734 1 4 '3D HBHA(CO)NH' . . . 50734 1 5 '3D HN(CO)CA' . . . 50734 1 6 '3D HN(CA)CO' . . . 50734 1 7 '3D HCCH-TOCSY' . . . 50734 1 8 '3D HCCH-COSY' . . . 50734 1 9 '3D 1H-15N TOCSY' . . . 50734 1 10 '3D 1H-15N NOESY' . . . 50734 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50734 1 2 $software_2 . . 50734 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 MET HA H 1 4.141 0.009 . 1 . . 717 . . 1 MET HA . 50734 1 2 . 1 . 1 1 1 MET HB2 H 1 2.184 0.003 . 1 . . 718 . . 1 MET HB2 . 50734 1 3 . 1 . 1 1 1 MET HB3 H 1 2.184 0.003 . 1 . . 719 . . 1 MET HB3 . 50734 1 4 . 1 . 1 1 1 MET C C 13 171.201 0.014 . 1 . . 674 . . 1 MET C . 50734 1 5 . 1 . 1 1 1 MET CA C 13 55.080 0.028 . 1 . . 673 . . 1 MET CA . 50734 1 6 . 1 . 1 1 1 MET CB C 13 32.193 0.019 . 1 . . 677 . . 1 MET CB . 50734 1 7 . 1 . 1 2 2 ALA H H 1 8.464 0.024 . 1 . . 64 . . 2 ALA H . 50734 1 8 . 1 . 1 2 2 ALA HA H 1 4.459 0.011 . 1 . . 676 . . 2 ALA HA . 50734 1 9 . 1 . 1 2 2 ALA HB1 H 1 1.524 0.0 . 1 . . 675 . . 2 ALA HB1 . 50734 1 10 . 1 . 1 2 2 ALA HB2 H 1 1.524 0.0 . 1 . . 675 . . 2 ALA HB2 . 50734 1 11 . 1 . 1 2 2 ALA HB3 H 1 1.524 0.0 . 1 . . 675 . . 2 ALA HB3 . 50734 1 12 . 1 . 1 2 2 ALA C C 13 174.904 . . 1 . . 435 . . 2 ALA C . 50734 1 13 . 1 . 1 2 2 ALA CA C 13 50.506 0.042 . 1 . . 436 . . 2 ALA CA . 50734 1 14 . 1 . 1 2 2 ALA CB C 13 20.434 . . 1 . . 228 . . 2 ALA CB . 50734 1 15 . 1 . 1 2 2 ALA N N 15 123.797 0.045 . 1 . . 65 . . 2 ALA N . 50734 1 16 . 1 . 1 3 3 PRO HA H 1 4.615 0.003 . 1 . . 936 . . 3 PRO HA . 50734 1 17 . 1 . 1 3 3 PRO HB2 H 1 1.689 . . 2 . . 943 . . 3 PRO HB2 . 50734 1 18 . 1 . 1 3 3 PRO HB3 H 1 2.225 . . 2 . . 944 . . 3 PRO HB3 . 50734 1 19 . 1 . 1 3 3 PRO C C 13 177.236 . . 1 . . 633 . . 3 PRO C . 50734 1 20 . 1 . 1 3 3 PRO CA C 13 62.715 0.029 . 1 . . 632 . . 3 PRO CA . 50734 1 21 . 1 . 1 3 3 PRO CB C 13 31.967 . . 1 . . 635 . . 3 PRO CB . 50734 1 22 . 1 . 1 4 4 VAL H H 1 8.219 0.009 . 1 . . 529 . . 4 VAL H . 50734 1 23 . 1 . 1 4 4 VAL HA H 1 4.382 0.009 . 1 . . 937 . . 4 VAL HA . 50734 1 24 . 1 . 1 4 4 VAL HB H 1 1.717 0.005 . 1 . . 727 . . 4 VAL HB . 50734 1 25 . 1 . 1 4 4 VAL HG11 H 1 0.769 . . 1 . . 953 . . 4 VAL HG11 . 50734 1 26 . 1 . 1 4 4 VAL HG12 H 1 0.769 . . 1 . . 953 . . 4 VAL HG12 . 50734 1 27 . 1 . 1 4 4 VAL HG13 H 1 0.769 . . 1 . . 953 . . 4 VAL HG13 . 50734 1 28 . 1 . 1 4 4 VAL HG21 H 1 0.769 . . 1 . . 954 . . 4 VAL HG21 . 50734 1 29 . 1 . 1 4 4 VAL HG22 H 1 0.769 . . 1 . . 954 . . 4 VAL HG22 . 50734 1 30 . 1 . 1 4 4 VAL HG23 H 1 0.769 . . 1 . . 954 . . 4 VAL HG23 . 50734 1 31 . 1 . 1 4 4 VAL C C 13 174.099 0.009 . 1 . . 619 . . 4 VAL C . 50734 1 32 . 1 . 1 4 4 VAL CA C 13 61.669 0.019 . 1 . . 629 . . 4 VAL CA . 50734 1 33 . 1 . 1 4 4 VAL CB C 13 34.529 0.036 . 1 . . 634 . . 4 VAL CB . 50734 1 34 . 1 . 1 4 4 VAL N N 15 122.030 0.038 . 1 . . 528 . . 4 VAL N . 50734 1 35 . 1 . 1 5 5 GLN H H 1 8.651 0.011 . 1 . . 1 . . 5 GLN H . 50734 1 36 . 1 . 1 5 5 GLN HA H 1 4.908 0.002 . 1 . . 931 . . 5 GLN HA . 50734 1 37 . 1 . 1 5 5 GLN HB2 H 1 2.079 0.024 . 1 . . 728 . . 5 GLN HB2 . 50734 1 38 . 1 . 1 5 5 GLN HB3 H 1 2.079 0.024 . 1 . . 729 . . 5 GLN HB3 . 50734 1 39 . 1 . 1 5 5 GLN HE21 H 1 6.702 0.025 . 1 . . 138 . . 5 GLN HE21 . 50734 1 40 . 1 . 1 5 5 GLN HE22 H 1 7.342 0.025 . 1 . . 686 . . 5 GLN HE22 . 50734 1 41 . 1 . 1 5 5 GLN C C 13 175.182 0.026 . 1 . . 370 . . 5 GLN C . 50734 1 42 . 1 . 1 5 5 GLN CA C 13 54.220 0.055 . 1 . . 438 . . 5 GLN CA . 50734 1 43 . 1 . 1 5 5 GLN CB C 13 30.206 0.078 . 1 . . 284 . . 5 GLN CB . 50734 1 44 . 1 . 1 5 5 GLN CG C 13 33.572 0.069 . 1 . . 688 . . 5 GLN CG . 50734 1 45 . 1 . 1 5 5 GLN CD C 13 179.734 0.02 . 1 . . 689 . . 5 GLN CD . 50734 1 46 . 1 . 1 5 5 GLN N N 15 126.704 0.058 . 1 . . 2 . . 5 GLN N . 50734 1 47 . 1 . 1 5 5 GLN NE2 N 15 110.938 0.236 . 1 . . 687 . . 5 GLN NE2 . 50734 1 48 . 1 . 1 6 6 VAL H H 1 8.919 0.01 . 1 . . 70 . . 6 VAL H . 50734 1 49 . 1 . 1 6 6 VAL HA H 1 4.892 0.013 . 1 . . 737 . . 6 VAL HA . 50734 1 50 . 1 . 1 6 6 VAL HB H 1 1.752 0.015 . 1 . . 738 . . 6 VAL HB . 50734 1 51 . 1 . 1 6 6 VAL HG11 H 1 0.989 0.008 . 2 . . 926 . . 6 VAL HG11 . 50734 1 52 . 1 . 1 6 6 VAL HG12 H 1 0.989 0.008 . 2 . . 926 . . 6 VAL HG12 . 50734 1 53 . 1 . 1 6 6 VAL HG13 H 1 0.989 0.008 . 2 . . 926 . . 6 VAL HG13 . 50734 1 54 . 1 . 1 6 6 VAL HG21 H 1 0.677 0.01 . 2 . . 927 . . 6 VAL HG21 . 50734 1 55 . 1 . 1 6 6 VAL HG22 H 1 0.677 0.01 . 2 . . 927 . . 6 VAL HG22 . 50734 1 56 . 1 . 1 6 6 VAL HG23 H 1 0.677 0.01 . 2 . . 927 . . 6 VAL HG23 . 50734 1 57 . 1 . 1 6 6 VAL C C 13 173.716 0.023 . 1 . . 432 . . 6 VAL C . 50734 1 58 . 1 . 1 6 6 VAL CA C 13 61.496 0.034 . 1 . . 434 . . 6 VAL CA . 50734 1 59 . 1 . 1 6 6 VAL CB C 13 32.695 0.07 . 1 . . 259 . . 6 VAL CB . 50734 1 60 . 1 . 1 6 6 VAL N N 15 128.623 0.05 . 1 . . 71 . . 6 VAL N . 50734 1 61 . 1 . 1 7 7 HIS H H 1 9.097 0.005 . 1 . . 132 . . 7 HIS H . 50734 1 62 . 1 . 1 7 7 HIS HA H 1 5.959 0.01 . 1 . . 730 . . 7 HIS HA . 50734 1 63 . 1 . 1 7 7 HIS HB2 H 1 3.017 0.005 . 2 . . 731 . . 7 HIS HB2 . 50734 1 64 . 1 . 1 7 7 HIS HB3 H 1 2.701 0.022 . 2 . . 732 . . 7 HIS HB3 . 50734 1 65 . 1 . 1 7 7 HIS C C 13 174.822 0.013 . 1 . . 428 . . 7 HIS C . 50734 1 66 . 1 . 1 7 7 HIS CA C 13 54.442 0.037 . 1 . . 429 . . 7 HIS CA . 50734 1 67 . 1 . 1 7 7 HIS CB C 13 35.020 0.063 . 1 . . 266 . . 7 HIS CB . 50734 1 68 . 1 . 1 7 7 HIS N N 15 127.588 0.056 . 1 . . 133 . . 7 HIS N . 50734 1 69 . 1 . 1 8 8 VAL H H 1 7.940 0.007 . 1 . . 32 . . 8 VAL H . 50734 1 70 . 1 . 1 8 8 VAL HA H 1 5.349 0.014 . 1 . . 464 . . 8 VAL HA . 50734 1 71 . 1 . 1 8 8 VAL HB H 1 2.069 0.013 . 1 . . 465 . . 8 VAL HB . 50734 1 72 . 1 . 1 8 8 VAL HG11 H 1 0.377 0.006 . 2 . . 733 . . 8 VAL HG11 . 50734 1 73 . 1 . 1 8 8 VAL HG12 H 1 0.377 0.006 . 2 . . 733 . . 8 VAL HG12 . 50734 1 74 . 1 . 1 8 8 VAL HG13 H 1 0.377 0.006 . 2 . . 733 . . 8 VAL HG13 . 50734 1 75 . 1 . 1 8 8 VAL HG21 H 1 1.213 0.007 . 2 . . 734 . . 8 VAL HG21 . 50734 1 76 . 1 . 1 8 8 VAL HG22 H 1 1.213 0.007 . 2 . . 734 . . 8 VAL HG22 . 50734 1 77 . 1 . 1 8 8 VAL HG23 H 1 1.213 0.007 . 2 . . 734 . . 8 VAL HG23 . 50734 1 78 . 1 . 1 8 8 VAL C C 13 173.828 0.021 . 1 . . 431 . . 8 VAL C . 50734 1 79 . 1 . 1 8 8 VAL CA C 13 59.615 0.035 . 1 . . 377 . . 8 VAL CA . 50734 1 80 . 1 . 1 8 8 VAL CB C 13 34.044 0.07 . 1 . . 271 . . 8 VAL CB . 50734 1 81 . 1 . 1 8 8 VAL N N 15 124.998 0.045 . 1 . . 33 . . 8 VAL N . 50734 1 82 . 1 . 1 9 9 LEU H H 1 8.503 0.005 . 1 . . 40 . . 9 LEU H . 50734 1 83 . 1 . 1 9 9 LEU HA H 1 5.118 0.014 . 1 . . 466 . . 9 LEU HA . 50734 1 84 . 1 . 1 9 9 LEU HB2 H 1 1.859 0.001 . 2 . . 735 . . 9 LEU HB2 . 50734 1 85 . 1 . 1 9 9 LEU HB3 H 1 1.616 . . 2 . . 736 . . 9 LEU HB3 . 50734 1 86 . 1 . 1 9 9 LEU C C 13 175.610 0.02 . 1 . . 430 . . 9 LEU C . 50734 1 87 . 1 . 1 9 9 LEU CA C 13 53.201 0.041 . 1 . . 433 . . 9 LEU CA . 50734 1 88 . 1 . 1 9 9 LEU CB C 13 43.702 0.025 . 1 . . 233 . . 9 LEU CB . 50734 1 89 . 1 . 1 9 9 LEU N N 15 130.227 0.058 . 1 . . 41 . . 9 LEU N . 50734 1 90 . 1 . 1 10 10 TYR H H 1 9.290 0.016 . 1 . . 109 . . 10 TYR H . 50734 1 91 . 1 . 1 10 10 TYR HA H 1 5.628 . . 1 . . 467 . . 10 TYR HA . 50734 1 92 . 1 . 1 10 10 TYR C C 13 173.663 . . 1 . . 439 . . 10 TYR C . 50734 1 93 . 1 . 1 10 10 TYR CA C 13 54.379 0.017 . 1 . . 440 . . 10 TYR CA . 50734 1 94 . 1 . 1 10 10 TYR CB C 13 43.101 . . 1 . . 220 . . 10 TYR CB . 50734 1 95 . 1 . 1 10 10 TYR N N 15 121.919 0.044 . 1 . . 110 . . 10 TYR N . 50734 1 96 . 1 . 1 14 14 CYS C C 13 174.827 . . 1 . . 669 . . 14 CYS C . 50734 1 97 . 1 . 1 14 14 CYS CA C 13 59.336 0.053 . 1 . . 681 . . 14 CYS CA . 50734 1 98 . 1 . 1 15 15 GLY H H 1 8.139 0.005 . 1 . . 185 . . 15 GLY H . 50734 1 99 . 1 . 1 15 15 GLY HA2 H 1 4.328 . . 1 . . 998 . . 15 GLY HA2 . 50734 1 100 . 1 . 1 15 15 GLY C C 13 176.944 0.028 . 1 . . 668 . . 15 GLY C . 50734 1 101 . 1 . 1 15 15 GLY CA C 13 46.174 0.051 . 1 . . 661 . . 15 GLY CA . 50734 1 102 . 1 . 1 15 15 GLY N N 15 105.621 0.029 . 1 . . 186 . . 15 GLY N . 50734 1 103 . 1 . 1 16 16 TYR H H 1 7.540 0.011 . 1 . . 60 . . 16 TYR H . 50734 1 104 . 1 . 1 16 16 TYR C C 13 176.484 0.0 . 1 . . 660 . . 16 TYR C . 50734 1 105 . 1 . 1 16 16 TYR CA C 13 55.279 0.055 . 1 . . 663 . . 16 TYR CA . 50734 1 106 . 1 . 1 16 16 TYR CB C 13 36.237 0.087 . 1 . . 662 . . 16 TYR CB . 50734 1 107 . 1 . 1 16 16 TYR N N 15 115.202 0.033 . 1 . . 61 . . 16 TYR N . 50734 1 108 . 1 . 1 17 17 GLY H H 1 9.598 0.004 . 1 . . 678 . . 17 GLY H . 50734 1 109 . 1 . 1 17 17 GLY CA C 13 48.079 . . 1 . . 680 . . 17 GLY CA . 50734 1 110 . 1 . 1 17 17 GLY N N 15 113.085 0.009 . 1 . . 679 . . 17 GLY N . 50734 1 111 . 1 . 1 18 18 SER C C 13 177.186 . . 1 . . 399 . . 18 SER C . 50734 1 112 . 1 . 1 18 18 SER CA C 13 61.794 0.035 . 1 . . 401 . . 18 SER CA . 50734 1 113 . 1 . 1 18 18 SER CB C 13 62.186 . . 1 . . 400 . . 18 SER CB . 50734 1 114 . 1 . 1 19 19 ARG H H 1 7.353 0.01 . 1 . . 14 . . 19 ARG H . 50734 1 115 . 1 . 1 19 19 ARG HA H 1 4.046 0.012 . 1 . . 743 . . 19 ARG HA . 50734 1 116 . 1 . 1 19 19 ARG HB2 H 1 1.381 0.007 . 2 . . 750 . . 19 ARG HB2 . 50734 1 117 . 1 . 1 19 19 ARG HB3 H 1 1.763 0.005 . 2 . . 751 . . 19 ARG HB3 . 50734 1 118 . 1 . 1 19 19 ARG C C 13 179.911 0.017 . 1 . . 397 . . 19 ARG C . 50734 1 119 . 1 . 1 19 19 ARG CA C 13 58.158 0.083 . 1 . . 398 . . 19 ARG CA . 50734 1 120 . 1 . 1 19 19 ARG CB C 13 29.632 0.067 . 1 . . 232 . . 19 ARG CB . 50734 1 121 . 1 . 1 19 19 ARG N N 15 123.319 0.082 . 1 . . 15 . . 19 ARG N . 50734 1 122 . 1 . 1 20 20 TYR H H 1 7.844 0.007 . 1 . . 144 . . 20 TYR H . 50734 1 123 . 1 . 1 20 20 TYR HA H 1 4.101 0.008 . 1 . . 744 . . 20 TYR HA . 50734 1 124 . 1 . 1 20 20 TYR HB2 H 1 2.681 0.008 . 2 . . 746 . . 20 TYR HB2 . 50734 1 125 . 1 . 1 20 20 TYR HB3 H 1 2.260 0.008 . 2 . . 747 . . 20 TYR HB3 . 50734 1 126 . 1 . 1 20 20 TYR C C 13 175.762 0.018 . 1 . . 402 . . 20 TYR C . 50734 1 127 . 1 . 1 20 20 TYR CA C 13 62.433 0.036 . 1 . . 403 . . 20 TYR CA . 50734 1 128 . 1 . 1 20 20 TYR CB C 13 37.717 0.07 . 1 . . 215 . . 20 TYR CB . 50734 1 129 . 1 . 1 20 20 TYR N N 15 121.197 0.08 . 1 . . 145 . . 20 TYR N . 50734 1 130 . 1 . 1 21 21 ARG H H 1 8.126 0.015 . 1 . . 212 . . 21 ARG H . 50734 1 131 . 1 . 1 21 21 ARG HA H 1 3.575 0.012 . 1 . . 745 . . 21 ARG HA . 50734 1 132 . 1 . 1 21 21 ARG HB2 H 1 1.784 0.019 . 1 . . 748 . . 21 ARG HB2 . 50734 1 133 . 1 . 1 21 21 ARG HB3 H 1 1.784 0.019 . 1 . . 749 . . 21 ARG HB3 . 50734 1 134 . 1 . 1 21 21 ARG C C 13 179.227 0.016 . 1 . . 405 . . 21 ARG C . 50734 1 135 . 1 . 1 21 21 ARG CA C 13 59.222 0.077 . 1 . . 404 . . 21 ARG CA . 50734 1 136 . 1 . 1 21 21 ARG CB C 13 29.328 0.027 . 1 . . 254 . . 21 ARG CB . 50734 1 137 . 1 . 1 21 21 ARG N N 15 118.505 0.039 . 1 . . 213 . . 21 ARG N . 50734 1 138 . 1 . 1 22 22 SER H H 1 7.884 0.013 . 1 . . 90 . . 22 SER H . 50734 1 139 . 1 . 1 22 22 SER HA H 1 4.164 0.01 . 1 . . 755 . . 22 SER HA . 50734 1 140 . 1 . 1 22 22 SER HB2 H 1 3.891 0.002 . 2 . . 756 . . 22 SER HB2 . 50734 1 141 . 1 . 1 22 22 SER HB3 H 1 3.826 0.003 . 2 . . 757 . . 22 SER HB3 . 50734 1 142 . 1 . 1 22 22 SER C C 13 176.837 . . 1 . . 375 . . 22 SER C . 50734 1 143 . 1 . 1 22 22 SER CA C 13 61.564 0.042 . 1 . . 406 . . 22 SER CA . 50734 1 144 . 1 . 1 22 22 SER CB C 13 62.655 0.022 . 1 . . 253 . . 22 SER CB . 50734 1 145 . 1 . 1 22 22 SER N N 15 113.842 0.066 . 1 . . 91 . . 22 SER N . 50734 1 146 . 1 . 1 23 23 LEU H H 1 7.522 0.005 . 1 . . 26 . . 23 LEU H . 50734 1 147 . 1 . 1 23 23 LEU HA H 1 4.222 0.008 . 1 . . 754 . . 23 LEU HA . 50734 1 148 . 1 . 1 23 23 LEU HB2 H 1 1.643 0.019 . 2 . . 752 . . 23 LEU HB2 . 50734 1 149 . 1 . 1 23 23 LEU HB3 H 1 2.097 0.013 . 2 . . 753 . . 23 LEU HB3 . 50734 1 150 . 1 . 1 23 23 LEU C C 13 177.584 0.013 . 1 . . 371 . . 23 LEU C . 50734 1 151 . 1 . 1 23 23 LEU CA C 13 57.877 0.021 . 1 . . 372 . . 23 LEU CA . 50734 1 152 . 1 . 1 23 23 LEU CB C 13 41.243 0.021 . 1 . . 273 . . 23 LEU CB . 50734 1 153 . 1 . 1 23 23 LEU N N 15 125.188 0.06 . 1 . . 27 . . 23 LEU N . 50734 1 154 . 1 . 1 24 24 GLU H H 1 8.325 0.009 . 1 . . 163 . . 24 GLU H . 50734 1 155 . 1 . 1 24 24 GLU HA H 1 3.438 0.009 . 1 . . 739 . . 24 GLU HA . 50734 1 156 . 1 . 1 24 24 GLU HB2 H 1 1.492 0.013 . 2 . . 740 . . 24 GLU HB2 . 50734 1 157 . 1 . 1 24 24 GLU HB3 H 1 1.131 0.018 . 2 . . 741 . . 24 GLU HB3 . 50734 1 158 . 1 . 1 24 24 GLU C C 13 178.253 0.015 . 1 . . 373 . . 24 GLU C . 50734 1 159 . 1 . 1 24 24 GLU CA C 13 59.844 0.047 . 1 . . 374 . . 24 GLU CA . 50734 1 160 . 1 . 1 24 24 GLU CB C 13 28.473 0.009 . 1 . . 241 . . 24 GLU CB . 50734 1 161 . 1 . 1 24 24 GLU N N 15 120.478 0.045 . 1 . . 164 . . 24 GLU N . 50734 1 162 . 1 . 1 25 25 ASN H H 1 7.899 0.005 . 1 . . 68 . . 25 ASN H . 50734 1 163 . 1 . 1 25 25 ASN HA H 1 4.243 0.015 . 1 . . 758 . . 25 ASN HA . 50734 1 164 . 1 . 1 25 25 ASN HB2 H 1 2.744 0.009 . 1 . . 505 . . 25 ASN HB2 . 50734 1 165 . 1 . 1 25 25 ASN HB3 H 1 2.744 0.009 . 1 . . 759 . . 25 ASN HB3 . 50734 1 166 . 1 . 1 25 25 ASN HD21 H 1 6.803 0.032 . 1 . . 670 . . 25 ASN HD21 . 50734 1 167 . 1 . 1 25 25 ASN HD22 H 1 7.663 0.047 . 1 . . 671 . . 25 ASN HD22 . 50734 1 168 . 1 . 1 25 25 ASN C C 13 176.978 0.014 . 1 . . 338 . . 25 ASN C . 50734 1 169 . 1 . 1 25 25 ASN CA C 13 56.569 0.062 . 1 . . 337 . . 25 ASN CA . 50734 1 170 . 1 . 1 25 25 ASN CB C 13 38.484 0.049 . 1 . . 267 . . 25 ASN CB . 50734 1 171 . 1 . 1 25 25 ASN CG C 13 175.880 0.01 . 1 . . 444 . . 25 ASN CG . 50734 1 172 . 1 . 1 25 25 ASN N N 15 115.092 0.055 . 1 . . 69 . . 25 ASN N . 50734 1 173 . 1 . 1 25 25 ASN ND2 N 15 112.732 0.286 . 1 . . 9 . . 25 ASN ND2 . 50734 1 174 . 1 . 1 26 26 ALA H H 1 8.177 0.013 . 1 . . 130 . . 26 ALA H . 50734 1 175 . 1 . 1 26 26 ALA HA H 1 4.134 0.009 . 1 . . 761 . . 26 ALA HA . 50734 1 176 . 1 . 1 26 26 ALA HB1 H 1 1.715 0.016 . 1 . . 760 . . 26 ALA HB1 . 50734 1 177 . 1 . 1 26 26 ALA HB2 H 1 1.715 0.016 . 1 . . 760 . . 26 ALA HB2 . 50734 1 178 . 1 . 1 26 26 ALA HB3 H 1 1.715 0.016 . 1 . . 760 . . 26 ALA HB3 . 50734 1 179 . 1 . 1 26 26 ALA C C 13 181.231 0.014 . 1 . . 297 . . 26 ALA C . 50734 1 180 . 1 . 1 26 26 ALA CA C 13 55.368 0.05 . 1 . . 300 . . 26 ALA CA . 50734 1 181 . 1 . 1 26 26 ALA CB C 13 17.606 0.087 . 1 . . 272 . . 26 ALA CB . 50734 1 182 . 1 . 1 26 26 ALA N N 15 121.892 0.054 . 1 . . 131 . . 26 ALA N . 50734 1 183 . 1 . 1 27 27 ILE H H 1 8.538 0.011 . 1 . . 210 . . 27 ILE H . 50734 1 184 . 1 . 1 27 27 ILE HA H 1 3.870 0.008 . 1 . . 763 . . 27 ILE HA . 50734 1 185 . 1 . 1 27 27 ILE HB H 1 2.366 0.016 . 1 . . 764 . . 27 ILE HB . 50734 1 186 . 1 . 1 27 27 ILE C C 13 177.352 0.024 . 1 . . 340 . . 27 ILE C . 50734 1 187 . 1 . 1 27 27 ILE CA C 13 66.322 0.047 . 1 . . 339 . . 27 ILE CA . 50734 1 188 . 1 . 1 27 27 ILE CB C 13 38.202 0.016 . 1 . . 262 . . 27 ILE CB . 50734 1 189 . 1 . 1 27 27 ILE N N 15 118.708 0.074 . 1 . . 211 . . 27 ILE N . 50734 1 190 . 1 . 1 28 28 ARG H H 1 8.545 0.01 . 1 . . 194 . . 28 ARG H . 50734 1 191 . 1 . 1 28 28 ARG HA H 1 4.128 0.025 . 1 . . 762 . . 28 ARG HA . 50734 1 192 . 1 . 1 28 28 ARG HB2 H 1 1.885 0.017 . 1 . . 765 . . 28 ARG HB2 . 50734 1 193 . 1 . 1 28 28 ARG HB3 H 1 1.885 0.017 . 1 . . 766 . . 28 ARG HB3 . 50734 1 194 . 1 . 1 28 28 ARG C C 13 179.020 0.019 . 1 . . 343 . . 28 ARG C . 50734 1 195 . 1 . 1 28 28 ARG CA C 13 60.054 0.077 . 1 . . 342 . . 28 ARG CA . 50734 1 196 . 1 . 1 28 28 ARG CB C 13 29.906 0.037 . 1 . . 341 . . 28 ARG CB . 50734 1 197 . 1 . 1 28 28 ARG N N 15 119.298 0.059 . 1 . . 195 . . 28 ARG N . 50734 1 198 . 1 . 1 29 29 MET H H 1 8.015 0.013 . 1 . . 196 . . 29 MET H . 50734 1 199 . 1 . 1 29 29 MET HA H 1 4.186 0.011 . 1 . . 767 . . 29 MET HA . 50734 1 200 . 1 . 1 29 29 MET HB2 H 1 2.656 0.008 . 2 . . 771 . . 29 MET HB2 . 50734 1 201 . 1 . 1 29 29 MET HB3 H 1 2.038 0.02 . 2 . . 772 . . 29 MET HB3 . 50734 1 202 . 1 . 1 29 29 MET C C 13 177.839 0.017 . 1 . . 344 . . 29 MET C . 50734 1 203 . 1 . 1 29 29 MET CA C 13 57.149 0.07 . 1 . . 345 . . 29 MET CA . 50734 1 204 . 1 . 1 29 29 MET CB C 13 32.618 0.079 . 1 . . 250 . . 29 MET CB . 50734 1 205 . 1 . 1 29 29 MET N N 15 114.458 0.053 . 1 . . 197 . . 29 MET N . 50734 1 206 . 1 . 1 30 30 LYS H H 1 7.420 0.005 . 1 . . 159 . . 30 LYS H . 50734 1 207 . 1 . 1 30 30 LYS HA H 1 3.806 0.01 . 1 . . 768 . . 30 LYS HA . 50734 1 208 . 1 . 1 30 30 LYS HB2 H 1 0.980 0.016 . 2 . . 769 . . 30 LYS HB2 . 50734 1 209 . 1 . 1 30 30 LYS HB3 H 1 1.184 0.006 . 2 . . 770 . . 30 LYS HB3 . 50734 1 210 . 1 . 1 30 30 LYS C C 13 175.684 0.032 . 1 . . 347 . . 30 LYS C . 50734 1 211 . 1 . 1 30 30 LYS CA C 13 56.063 0.036 . 1 . . 346 . . 30 LYS CA . 50734 1 212 . 1 . 1 30 30 LYS CB C 13 32.336 0.072 . 1 . . 279 . . 30 LYS CB . 50734 1 213 . 1 . 1 30 30 LYS N N 15 120.817 0.068 . 1 . . 160 . . 30 LYS N . 50734 1 214 . 1 . 1 31 31 PHE H H 1 7.699 0.007 . 1 . . 46 . . 31 PHE H . 50734 1 215 . 1 . 1 31 31 PHE HA H 1 4.991 . . 1 . . 901 . . 31 PHE HA . 50734 1 216 . 1 . 1 31 31 PHE HB2 H 1 2.861 . . 1 . . 904 . . 31 PHE HB2 . 50734 1 217 . 1 . 1 31 31 PHE HB3 H 1 2.861 . . 1 . . 905 . . 31 PHE HB3 . 50734 1 218 . 1 . 1 31 31 PHE C C 13 173.458 . . 1 . . 349 . . 31 PHE C . 50734 1 219 . 1 . 1 31 31 PHE CA C 13 54.491 0.022 . 1 . . 348 . . 31 PHE CA . 50734 1 220 . 1 . 1 31 31 PHE CB C 13 39.390 . . 1 . . 278 . . 31 PHE CB . 50734 1 221 . 1 . 1 31 31 PHE N N 15 115.823 0.053 . 1 . . 47 . . 31 PHE N . 50734 1 222 . 1 . 1 32 32 PRO HA H 1 4.628 . . 1 . . 893 . . 32 PRO HA . 50734 1 223 . 1 . 1 32 32 PRO HB2 H 1 1.948 0.01 . 2 . . 896 . . 32 PRO HB2 . 50734 1 224 . 1 . 1 32 32 PRO HB3 H 1 2.321 . . 2 . . 898 . . 32 PRO HB3 . 50734 1 225 . 1 . 1 32 32 PRO C C 13 178.290 0.033 . 1 . . 578 . . 32 PRO C . 50734 1 226 . 1 . 1 32 32 PRO CA C 13 64.957 0.044 . 1 . . 579 . . 32 PRO CA . 50734 1 227 . 1 . 1 32 32 PRO CB C 13 31.695 0.043 . 1 . . 581 . . 32 PRO CB . 50734 1 228 . 1 . 1 33 33 ASN H H 1 8.793 0.023 . 1 . . 54 . . 33 ASN H . 50734 1 229 . 1 . 1 33 33 ASN HA H 1 4.866 0.022 . 1 . . 890 . . 33 ASN HA . 50734 1 230 . 1 . 1 33 33 ASN HB2 H 1 3.009 0.015 . 2 . . 881 . . 33 ASN HB2 . 50734 1 231 . 1 . 1 33 33 ASN HB3 H 1 2.769 0.026 . 2 . . 882 . . 33 ASN HB3 . 50734 1 232 . 1 . 1 33 33 ASN HD21 H 1 7.653 0.042 . 1 . . 652 . . 33 ASN HD21 . 50734 1 233 . 1 . 1 33 33 ASN HD22 H 1 7.004 0.037 . 1 . . 654 . . 33 ASN HD22 . 50734 1 234 . 1 . 1 33 33 ASN C C 13 174.377 0.016 . 1 . . 565 . . 33 ASN C . 50734 1 235 . 1 . 1 33 33 ASN CA C 13 53.111 0.069 . 1 . . 446 . . 33 ASN CA . 50734 1 236 . 1 . 1 33 33 ASN CB C 13 38.866 0.053 . 1 . . 447 . . 33 ASN CB . 50734 1 237 . 1 . 1 33 33 ASN CG C 13 177.940 0.005 . 1 . . 445 . . 33 ASN CG . 50734 1 238 . 1 . 1 33 33 ASN N N 15 115.521 0.052 . 1 . . 55 . . 33 ASN N . 50734 1 239 . 1 . 1 33 33 ASN ND2 N 15 113.361 0.274 . 1 . . 653 . . 33 ASN ND2 . 50734 1 240 . 1 . 1 34 34 ALA H H 1 7.300 0.008 . 1 . . 100 . . 34 ALA H . 50734 1 241 . 1 . 1 34 34 ALA HA H 1 4.479 0.018 . 1 . . 889 . . 34 ALA HA . 50734 1 242 . 1 . 1 34 34 ALA HB1 H 1 1.428 0.008 . 1 . . 879 . . 34 ALA HB1 . 50734 1 243 . 1 . 1 34 34 ALA HB2 H 1 1.428 0.008 . 1 . . 879 . . 34 ALA HB2 . 50734 1 244 . 1 . 1 34 34 ALA HB3 H 1 1.428 0.008 . 1 . . 879 . . 34 ALA HB3 . 50734 1 245 . 1 . 1 34 34 ALA C C 13 176.706 0.013 . 1 . . 395 . . 34 ALA C . 50734 1 246 . 1 . 1 34 34 ALA CA C 13 51.422 0.054 . 1 . . 394 . . 34 ALA CA . 50734 1 247 . 1 . 1 34 34 ALA CB C 13 22.089 0.074 . 1 . . 396 . . 34 ALA CB . 50734 1 248 . 1 . 1 34 34 ALA N N 15 122.233 0.025 . 1 . . 101 . . 34 ALA N . 50734 1 249 . 1 . 1 35 35 ASP H H 1 8.757 0.024 . 1 . . 58 . . 35 ASP H . 50734 1 250 . 1 . 1 35 35 ASP HA H 1 4.722 0.011 . 1 . . 854 . . 35 ASP HA . 50734 1 251 . 1 . 1 35 35 ASP HB2 H 1 2.472 0.014 . 2 . . 873 . . 35 ASP HB2 . 50734 1 252 . 1 . 1 35 35 ASP HB3 H 1 2.875 0.006 . 2 . . 874 . . 35 ASP HB3 . 50734 1 253 . 1 . 1 35 35 ASP C C 13 173.975 0.02 . 1 . . 392 . . 35 ASP C . 50734 1 254 . 1 . 1 35 35 ASP CA C 13 53.413 0.063 . 1 . . 393 . . 35 ASP CA . 50734 1 255 . 1 . 1 35 35 ASP CB C 13 39.570 0.082 . 1 . . 264 . . 35 ASP CB . 50734 1 256 . 1 . 1 35 35 ASP N N 15 123.343 0.046 . 1 . . 59 . . 35 ASP N . 50734 1 257 . 1 . 1 36 36 ILE H H 1 7.576 0.012 . 1 . . 187 . . 36 ILE H . 50734 1 258 . 1 . 1 36 36 ILE HA H 1 4.491 0.013 . 1 . . 850 . . 36 ILE HA . 50734 1 259 . 1 . 1 36 36 ILE HB H 1 1.446 0.014 . 1 . . 862 . . 36 ILE HB . 50734 1 260 . 1 . 1 36 36 ILE C C 13 175.125 0.02 . 1 . . 389 . . 36 ILE C . 50734 1 261 . 1 . 1 36 36 ILE CA C 13 59.838 0.046 . 1 . . 388 . . 36 ILE CA . 50734 1 262 . 1 . 1 36 36 ILE CB C 13 40.372 0.028 . 1 . . 248 . . 36 ILE CB . 50734 1 263 . 1 . 1 36 36 ILE N N 15 123.620 0.045 . 1 . . 188 . . 36 ILE N . 50734 1 264 . 1 . 1 37 37 LYS H H 1 8.770 0.006 . 1 . . 111 . . 37 LYS H . 50734 1 265 . 1 . 1 37 37 LYS HA H 1 4.684 0.005 . 1 . . 720 . . 37 LYS HA . 50734 1 266 . 1 . 1 37 37 LYS HB2 H 1 1.762 0.014 . 2 . . 863 . . 37 LYS HB2 . 50734 1 267 . 1 . 1 37 37 LYS HB3 H 1 1.762 0.014 . 2 . . 864 . . 37 LYS HB3 . 50734 1 268 . 1 . 1 37 37 LYS C C 13 174.888 0.03 . 1 . . 545 . . 37 LYS C . 50734 1 269 . 1 . 1 37 37 LYS CA C 13 54.414 0.011 . 1 . . 441 . . 37 LYS CA . 50734 1 270 . 1 . 1 37 37 LYS CB C 13 33.955 0.069 . 1 . . 249 . . 37 LYS CB . 50734 1 271 . 1 . 1 37 37 LYS N N 15 127.992 0.056 . 1 . . 112 . . 37 LYS N . 50734 1 272 . 1 . 1 38 38 PHE H H 1 8.978 0.029 . 1 . . 82 . . 38 PHE H . 50734 1 273 . 1 . 1 38 38 PHE HA H 1 5.663 0.005 . 1 . . 468 . . 38 PHE HA . 50734 1 274 . 1 . 1 38 38 PHE HB2 H 1 3.517 0.006 . 2 . . 469 . . 38 PHE HB2 . 50734 1 275 . 1 . 1 38 38 PHE HB3 H 1 2.966 0.009 . 2 . . 470 . . 38 PHE HB3 . 50734 1 276 . 1 . 1 38 38 PHE C C 13 176.530 0.019 . 1 . . 308 . . 38 PHE C . 50734 1 277 . 1 . 1 38 38 PHE CA C 13 57.799 0.08 . 1 . . 309 . . 38 PHE CA . 50734 1 278 . 1 . 1 38 38 PHE CB C 13 41.480 0.075 . 1 . . 541 . . 38 PHE CB . 50734 1 279 . 1 . 1 38 38 PHE N N 15 124.170 0.044 . 1 . . 83 . . 38 PHE N . 50734 1 280 . 1 . 1 39 39 SER H H 1 9.557 0.007 . 1 . . 30 . . 39 SER H . 50734 1 281 . 1 . 1 39 39 SER HA H 1 4.863 0.005 . 1 . . 471 . . 39 SER HA . 50734 1 282 . 1 . 1 39 39 SER HB2 H 1 3.870 0.015 . 2 . . 472 . . 39 SER HB2 . 50734 1 283 . 1 . 1 39 39 SER HB3 H 1 4.236 0.004 . 2 . . 473 . . 39 SER HB3 . 50734 1 284 . 1 . 1 39 39 SER C C 13 172.316 0.028 . 1 . . 301 . . 39 SER C . 50734 1 285 . 1 . 1 39 39 SER CA C 13 57.623 0.069 . 1 . . 304 . . 39 SER CA . 50734 1 286 . 1 . 1 39 39 SER CB C 13 65.894 0.084 . 1 . . 263 . . 39 SER CB . 50734 1 287 . 1 . 1 39 39 SER N N 15 117.760 0.048 . 1 . . 31 . . 39 SER N . 50734 1 288 . 1 . 1 40 40 PHE H H 1 8.115 0.023 . 1 . . 96 . . 40 PHE H . 50734 1 289 . 1 . 1 40 40 PHE HA H 1 5.202 0.011 . 1 . . 474 . . 40 PHE HA . 50734 1 290 . 1 . 1 40 40 PHE HB2 H 1 2.645 . . 2 . . 475 . . 40 PHE HB2 . 50734 1 291 . 1 . 1 40 40 PHE HB3 H 1 2.647 0.002 . 2 . . 476 . . 40 PHE HB3 . 50734 1 292 . 1 . 1 40 40 PHE C C 13 174.024 0.019 . 1 . . 302 . . 40 PHE C . 50734 1 293 . 1 . 1 40 40 PHE CA C 13 55.799 0.031 . 1 . . 303 . . 40 PHE CA . 50734 1 294 . 1 . 1 40 40 PHE CB C 13 41.681 0.024 . 1 . . 236 . . 40 PHE CB . 50734 1 295 . 1 . 1 40 40 PHE N N 15 113.667 0.055 . 1 . . 97 . . 40 PHE N . 50734 1 296 . 1 . 1 41 41 GLU H H 1 8.513 0.007 . 1 . . 121 . . 41 GLU H . 50734 1 297 . 1 . 1 41 41 GLU HA H 1 4.253 0.0 . 1 . . 773 . . 41 GLU HA . 50734 1 298 . 1 . 1 41 41 GLU HB2 H 1 2.170 0.0 . 2 . . 774 . . 41 GLU HB2 . 50734 1 299 . 1 . 1 41 41 GLU HB3 H 1 1.952 0.006 . 2 . . 775 . . 41 GLU HB3 . 50734 1 300 . 1 . 1 41 41 GLU C C 13 172.604 0.018 . 1 . . 305 . . 41 GLU C . 50734 1 301 . 1 . 1 41 41 GLU CA C 13 55.612 0.08 . 1 . . 306 . . 41 GLU CA . 50734 1 302 . 1 . 1 41 41 GLU CB C 13 32.818 0.0 . 1 . . 247 . . 41 GLU CB . 50734 1 303 . 1 . 1 41 41 GLU N N 15 121.915 0.068 . 1 . . 122 . . 41 GLU N . 50734 1 304 . 1 . 1 42 42 ALA H H 1 8.764 0.024 . 1 . . 94 . . 42 ALA H . 50734 1 305 . 1 . 1 42 42 ALA HA H 1 4.644 0.012 . 1 . . 311 . . 42 ALA HA . 50734 1 306 . 1 . 1 42 42 ALA HB1 H 1 1.039 0.001 . 1 . . 310 . . 42 ALA HB1 . 50734 1 307 . 1 . 1 42 42 ALA HB2 H 1 1.039 0.001 . 1 . . 310 . . 42 ALA HB2 . 50734 1 308 . 1 . 1 42 42 ALA HB3 H 1 1.039 0.001 . 1 . . 310 . . 42 ALA HB3 . 50734 1 309 . 1 . 1 42 42 ALA CA C 13 48.850 . . 1 . . 307 . . 42 ALA CA . 50734 1 310 . 1 . 1 42 42 ALA N N 15 129.492 0.073 . 1 . . 95 . . 42 ALA N . 50734 1 311 . 1 . 1 45 45 GLN HE21 H 1 7.576 0.034 . 1 . . 702 . . 45 GLN HE21 . 50734 1 312 . 1 . 1 45 45 GLN HE22 H 1 6.957 0.033 . 1 . . 703 . . 45 GLN HE22 . 50734 1 313 . 1 . 1 45 45 GLN CB C 13 28.621 0.013 . 1 . . 704 . . 45 GLN CB . 50734 1 314 . 1 . 1 45 45 GLN CG C 13 33.735 0.064 . 1 . . 705 . . 45 GLN CG . 50734 1 315 . 1 . 1 45 45 GLN CD C 13 180.875 0.016 . 1 . . 700 . . 45 GLN CD . 50734 1 316 . 1 . 1 45 45 GLN NE2 N 15 111.964 0.27 . 1 . . 701 . . 45 GLN NE2 . 50734 1 317 . 1 . 1 50 50 PHE HA H 1 4.692 0.013 . 1 . . 603 . . 50 PHE HA . 50734 1 318 . 1 . 1 50 50 PHE HB2 H 1 3.084 . . 2 . . 604 . . 50 PHE HB2 . 50734 1 319 . 1 . 1 50 50 PHE HB3 H 1 3.570 . . 2 . . 605 . . 50 PHE HB3 . 50734 1 320 . 1 . 1 50 50 PHE C C 13 172.616 0.032 . 1 . . 368 . . 50 PHE C . 50734 1 321 . 1 . 1 50 50 PHE CA C 13 62.479 0.062 . 1 . . 369 . . 50 PHE CA . 50734 1 322 . 1 . 1 50 50 PHE CB C 13 38.727 0.067 . 1 . . 257 . . 50 PHE CB . 50734 1 323 . 1 . 1 51 51 GLU H H 1 9.514 0.009 . 1 . . 86 . . 51 GLU H . 50734 1 324 . 1 . 1 51 51 GLU HA H 1 5.462 0.009 . 1 . . 602 . . 51 GLU HA . 50734 1 325 . 1 . 1 51 51 GLU HB2 H 1 2.435 0.012 . 1 . . 721 . . 51 GLU HB2 . 50734 1 326 . 1 . 1 51 51 GLU HB3 H 1 2.435 0.012 . 1 . . 722 . . 51 GLU HB3 . 50734 1 327 . 1 . 1 51 51 GLU C C 13 175.383 0.012 . 1 . . 361 . . 51 GLU C . 50734 1 328 . 1 . 1 51 51 GLU CA C 13 53.661 0.021 . 1 . . 362 . . 51 GLU CA . 50734 1 329 . 1 . 1 51 51 GLU CB C 13 31.966 0.031 . 1 . . 258 . . 51 GLU CB . 50734 1 330 . 1 . 1 51 51 GLU N N 15 128.664 0.066 . 1 . . 87 . . 51 GLU N . 50734 1 331 . 1 . 1 52 52 VAL H H 1 9.688 0.013 . 1 . . 36 . . 52 VAL H . 50734 1 332 . 1 . 1 52 52 VAL HA H 1 4.777 0.012 . 1 . . 726 . . 52 VAL HA . 50734 1 333 . 1 . 1 52 52 VAL HB H 1 2.346 0.014 . 1 . . 723 . . 52 VAL HB . 50734 1 334 . 1 . 1 52 52 VAL HG11 H 1 1.047 0.013 . 1 . . 724 . . 52 VAL HG11 . 50734 1 335 . 1 . 1 52 52 VAL HG12 H 1 1.047 0.013 . 1 . . 724 . . 52 VAL HG12 . 50734 1 336 . 1 . 1 52 52 VAL HG13 H 1 1.047 0.013 . 1 . . 724 . . 52 VAL HG13 . 50734 1 337 . 1 . 1 52 52 VAL HG21 H 1 1.047 0.013 . 1 . . 725 . . 52 VAL HG21 . 50734 1 338 . 1 . 1 52 52 VAL HG22 H 1 1.047 0.013 . 1 . . 725 . . 52 VAL HG22 . 50734 1 339 . 1 . 1 52 52 VAL HG23 H 1 1.047 0.013 . 1 . . 725 . . 52 VAL HG23 . 50734 1 340 . 1 . 1 52 52 VAL C C 13 174.588 0.02 . 1 . . 364 . . 52 VAL C . 50734 1 341 . 1 . 1 52 52 VAL CA C 13 61.784 0.03 . 1 . . 365 . . 52 VAL CA . 50734 1 342 . 1 . 1 52 52 VAL CB C 13 33.507 0.064 . 1 . . 243 . . 52 VAL CB . 50734 1 343 . 1 . 1 52 52 VAL N N 15 123.732 0.055 . 1 . . 37 . . 52 VAL N . 50734 1 344 . 1 . 1 53 53 GLU H H 1 9.861 0.011 . 1 . . 20 . . 53 GLU H . 50734 1 345 . 1 . 1 53 53 GLU HA H 1 5.566 0.008 . 1 . . 477 . . 53 GLU HA . 50734 1 346 . 1 . 1 53 53 GLU HB2 H 1 2.252 0.014 . 2 . . 479 . . 53 GLU HB2 . 50734 1 347 . 1 . 1 53 53 GLU HB3 H 1 1.654 0.018 . 2 . . 480 . . 53 GLU HB3 . 50734 1 348 . 1 . 1 53 53 GLU HG2 H 1 1.818 . . 1 . . 992 . . 53 GLU HG2 . 50734 1 349 . 1 . 1 53 53 GLU C C 13 176.311 0.016 . 1 . . 366 . . 53 GLU C . 50734 1 350 . 1 . 1 53 53 GLU CA C 13 54.041 0.046 . 1 . . 363 . . 53 GLU CA . 50734 1 351 . 1 . 1 53 53 GLU CB C 13 33.914 0.001 . 1 . . 231 . . 53 GLU CB . 50734 1 352 . 1 . 1 53 53 GLU N N 15 128.671 0.069 . 1 . . 21 . . 53 GLU N . 50734 1 353 . 1 . 1 54 54 VAL H H 1 8.793 0.004 . 1 . . 155 . . 54 VAL H . 50734 1 354 . 1 . 1 54 54 VAL HA H 1 4.769 0.024 . 1 . . 478 . . 54 VAL HA . 50734 1 355 . 1 . 1 54 54 VAL HB H 1 1.973 0.007 . 1 . . 481 . . 54 VAL HB . 50734 1 356 . 1 . 1 54 54 VAL HG11 H 1 0.668 0.003 . 2 . . 987 . . 54 VAL HG11 . 50734 1 357 . 1 . 1 54 54 VAL HG12 H 1 0.668 0.003 . 2 . . 987 . . 54 VAL HG12 . 50734 1 358 . 1 . 1 54 54 VAL HG13 H 1 0.668 0.003 . 2 . . 987 . . 54 VAL HG13 . 50734 1 359 . 1 . 1 54 54 VAL HG21 H 1 0.908 . . 2 . . 989 . . 54 VAL HG21 . 50734 1 360 . 1 . 1 54 54 VAL HG22 H 1 0.908 . . 2 . . 989 . . 54 VAL HG22 . 50734 1 361 . 1 . 1 54 54 VAL HG23 H 1 0.908 . . 2 . . 989 . . 54 VAL HG23 . 50734 1 362 . 1 . 1 54 54 VAL C C 13 176.237 0.055 . 1 . . 367 . . 54 VAL C . 50734 1 363 . 1 . 1 54 54 VAL CA C 13 61.007 0.045 . 1 . . 591 . . 54 VAL CA . 50734 1 364 . 1 . 1 54 54 VAL CB C 13 33.551 0.035 . 1 . . 242 . . 54 VAL CB . 50734 1 365 . 1 . 1 54 54 VAL N N 15 120.839 0.081 . 1 . . 156 . . 54 VAL N . 50734 1 366 . 1 . 1 55 55 ASN H H 1 10.004 0.014 . 1 . . 80 . . 55 ASN H . 50734 1 367 . 1 . 1 55 55 ASN HA H 1 4.539 0.008 . 1 . . 488 . . 55 ASN HA . 50734 1 368 . 1 . 1 55 55 ASN HB2 H 1 2.859 0.01 . 2 . . 486 . . 55 ASN HB2 . 50734 1 369 . 1 . 1 55 55 ASN HB3 H 1 3.295 0.011 . 2 . . 487 . . 55 ASN HB3 . 50734 1 370 . 1 . 1 55 55 ASN HD21 H 1 7.824 0.038 . 1 . . 119 . . 55 ASN HD21 . 50734 1 371 . 1 . 1 55 55 ASN HD22 H 1 7.024 0.031 . 1 . . 127 . . 55 ASN HD22 . 50734 1 372 . 1 . 1 55 55 ASN C C 13 175.792 0.023 . 1 . . 499 . . 55 ASN C . 50734 1 373 . 1 . 1 55 55 ASN CA C 13 53.883 0.057 . 1 . . 501 . . 55 ASN CA . 50734 1 374 . 1 . 1 55 55 ASN CB C 13 36.507 0.009 . 1 . . 282 . . 55 ASN CB . 50734 1 375 . 1 . 1 55 55 ASN N N 15 130.583 0.081 . 1 . . 81 . . 55 ASN N . 50734 1 376 . 1 . 1 55 55 ASN ND2 N 15 110.543 0.153 . 1 . . 120 . . 55 ASN ND2 . 50734 1 377 . 1 . 1 56 56 GLY H H 1 9.094 0.018 . 1 . . 198 . . 56 GLY H . 50734 1 378 . 1 . 1 56 56 GLY HA2 H 1 4.088 0.013 . 2 . . 484 . . 56 GLY HA2 . 50734 1 379 . 1 . 1 56 56 GLY HA3 H 1 3.695 0.007 . 2 . . 485 . . 56 GLY HA3 . 50734 1 380 . 1 . 1 56 56 GLY C C 13 173.104 0.021 . 1 . . 360 . . 56 GLY C . 50734 1 381 . 1 . 1 56 56 GLY CA C 13 45.479 0.072 . 1 . . 482 . . 56 GLY CA . 50734 1 382 . 1 . 1 56 56 GLY N N 15 103.366 0.068 . 1 . . 199 . . 56 GLY N . 50734 1 383 . 1 . 1 57 57 GLU H H 1 7.808 0.004 . 1 . . 134 . . 57 GLU H . 50734 1 384 . 1 . 1 57 57 GLU HA H 1 4.515 0.014 . 1 . . 483 . . 57 GLU HA . 50734 1 385 . 1 . 1 57 57 GLU HB2 H 1 2.020 0.008 . 1 . . 495 . . 57 GLU HB2 . 50734 1 386 . 1 . 1 57 57 GLU HB3 H 1 2.020 0.008 . 1 . . 496 . . 57 GLU HB3 . 50734 1 387 . 1 . 1 57 57 GLU HG2 H 1 2.269 . . 1 . . 497 . . 57 GLU HG2 . 50734 1 388 . 1 . 1 57 57 GLU C C 13 175.640 0.02 . 1 . . 358 . . 57 GLU C . 50734 1 389 . 1 . 1 57 57 GLU CA C 13 54.505 0.021 . 1 . . 359 . . 57 GLU CA . 50734 1 390 . 1 . 1 57 57 GLU CB C 13 31.108 0.073 . 1 . . 270 . . 57 GLU CB . 50734 1 391 . 1 . 1 57 57 GLU N N 15 121.672 0.05 . 1 . . 135 . . 57 GLU N . 50734 1 392 . 1 . 1 58 58 LEU H H 1 8.934 0.024 . 1 . . 123 . . 58 LEU H . 50734 1 393 . 1 . 1 58 58 LEU HA H 1 4.434 0.008 . 1 . . 786 . . 58 LEU HA . 50734 1 394 . 1 . 1 58 58 LEU HB2 H 1 1.572 0.003 . 2 . . 777 . . 58 LEU HB2 . 50734 1 395 . 1 . 1 58 58 LEU HB3 H 1 1.981 . . 2 . . 778 . . 58 LEU HB3 . 50734 1 396 . 1 . 1 58 58 LEU C C 13 176.381 0.021 . 1 . . 356 . . 58 LEU C . 50734 1 397 . 1 . 1 58 58 LEU CA C 13 55.992 0.069 . 1 . . 357 . . 58 LEU CA . 50734 1 398 . 1 . 1 58 58 LEU CB C 13 41.583 0.066 . 1 . . 275 . . 58 LEU CB . 50734 1 399 . 1 . 1 58 58 LEU N N 15 129.176 0.053 . 1 . . 124 . . 58 LEU N . 50734 1 400 . 1 . 1 59 59 VAL H H 1 9.249 0.013 . 1 . . 12 . . 59 VAL H . 50734 1 401 . 1 . 1 59 59 VAL HA H 1 4.490 0.01 . 1 . . 783 . . 59 VAL HA . 50734 1 402 . 1 . 1 59 59 VAL HB H 1 2.100 0.011 . 1 . . 776 . . 59 VAL HB . 50734 1 403 . 1 . 1 59 59 VAL HG11 H 1 1.056 0.008 . 1 . . 779 . . 59 VAL HG11 . 50734 1 404 . 1 . 1 59 59 VAL HG12 H 1 1.056 0.008 . 1 . . 779 . . 59 VAL HG12 . 50734 1 405 . 1 . 1 59 59 VAL HG13 H 1 1.056 0.008 . 1 . . 779 . . 59 VAL HG13 . 50734 1 406 . 1 . 1 59 59 VAL HG21 H 1 1.056 0.008 . 1 . . 780 . . 59 VAL HG21 . 50734 1 407 . 1 . 1 59 59 VAL HG22 H 1 1.056 0.008 . 1 . . 780 . . 59 VAL HG22 . 50734 1 408 . 1 . 1 59 59 VAL HG23 H 1 1.056 0.008 . 1 . . 780 . . 59 VAL HG23 . 50734 1 409 . 1 . 1 59 59 VAL C C 13 174.931 0.019 . 1 . . 350 . . 59 VAL C . 50734 1 410 . 1 . 1 59 59 VAL CA C 13 62.365 0.029 . 1 . . 351 . . 59 VAL CA . 50734 1 411 . 1 . 1 59 59 VAL CB C 13 33.570 0.063 . 1 . . 276 . . 59 VAL CB . 50734 1 412 . 1 . 1 59 59 VAL N N 15 126.396 0.072 . 1 . . 13 . . 59 VAL N . 50734 1 413 . 1 . 1 60 60 HIS H H 1 7.645 0.006 . 1 . . 208 . . 60 HIS H . 50734 1 414 . 1 . 1 60 60 HIS HA H 1 4.597 0.008 . 1 . . 784 . . 60 HIS HA . 50734 1 415 . 1 . 1 60 60 HIS HB2 H 1 2.943 0.013 . 1 . . 781 . . 60 HIS HB2 . 50734 1 416 . 1 . 1 60 60 HIS HB3 H 1 2.943 0.013 . 1 . . 782 . . 60 HIS HB3 . 50734 1 417 . 1 . 1 60 60 HIS C C 13 173.365 0.015 . 1 . . 352 . . 60 HIS C . 50734 1 418 . 1 . 1 60 60 HIS CA C 13 57.034 0.042 . 1 . . 353 . . 60 HIS CA . 50734 1 419 . 1 . 1 60 60 HIS CB C 13 35.070 0.031 . 1 . . 224 . . 60 HIS CB . 50734 1 420 . 1 . 1 60 60 HIS N N 15 118.845 0.057 . 1 . . 209 . . 60 HIS N . 50734 1 421 . 1 . 1 61 61 SER H H 1 8.545 0.013 . 1 . . 74 . . 61 SER H . 50734 1 422 . 1 . 1 61 61 SER HA H 1 5.138 0.014 . 1 . . 789 . . 61 SER HA . 50734 1 423 . 1 . 1 61 61 SER HB2 H 1 3.616 0.01 . 1 . . 787 . . 61 SER HB2 . 50734 1 424 . 1 . 1 61 61 SER HB3 H 1 3.616 0.01 . 1 . . 788 . . 61 SER HB3 . 50734 1 425 . 1 . 1 61 61 SER C C 13 174.790 0.015 . 1 . . 355 . . 61 SER C . 50734 1 426 . 1 . 1 61 61 SER CA C 13 55.334 0.073 . 1 . . 354 . . 61 SER CA . 50734 1 427 . 1 . 1 61 61 SER CB C 13 64.611 0.059 . 1 . . 255 . . 61 SER CB . 50734 1 428 . 1 . 1 61 61 SER N N 15 122.148 0.069 . 1 . . 75 . . 61 SER N . 50734 1 429 . 1 . 1 62 62 LYS H H 1 8.487 0.006 . 1 . . 88 . . 62 LYS H . 50734 1 430 . 1 . 1 62 62 LYS HA H 1 4.203 0.005 . 1 . . 785 . . 62 LYS HA . 50734 1 431 . 1 . 1 62 62 LYS HB2 H 1 2.079 0.012 . 1 . . 790 . . 62 LYS HB2 . 50734 1 432 . 1 . 1 62 62 LYS HB3 H 1 2.079 0.012 . 1 . . 791 . . 62 LYS HB3 . 50734 1 433 . 1 . 1 62 62 LYS C C 13 180.983 . . 1 . . 312 . . 62 LYS C . 50734 1 434 . 1 . 1 62 62 LYS CA C 13 60.024 0.069 . 1 . . 313 . . 62 LYS CA . 50734 1 435 . 1 . 1 62 62 LYS CB C 13 35.233 . . 1 . . 256 . . 62 LYS CB . 50734 1 436 . 1 . 1 62 62 LYS N N 15 134.636 0.060 . 1 . . 89 . . 62 LYS N . 50734 1 437 . 1 . 1 63 63 LYS HA H 1 3.967 0.011 . 1 . . 793 . . 63 LYS HA . 50734 1 438 . 1 . 1 63 63 LYS HB2 H 1 1.554 0.008 . 1 . . 797 . . 63 LYS HB2 . 50734 1 439 . 1 . 1 63 63 LYS HB3 H 1 1.554 0.008 . 1 . . 798 . . 63 LYS HB3 . 50734 1 440 . 1 . 1 63 63 LYS C C 13 178.292 0.022 . 1 . . 418 . . 63 LYS C . 50734 1 441 . 1 . 1 63 63 LYS CA C 13 59.771 0.026 . 1 . . 419 . . 63 LYS CA . 50734 1 442 . 1 . 1 63 63 LYS CB C 13 31.863 0.025 . 1 . . 214 . . 63 LYS CB . 50734 1 443 . 1 . 1 64 64 ASN H H 1 8.352 0.01 . 1 . . 167 . . 64 ASN H . 50734 1 444 . 1 . 1 64 64 ASN HA H 1 4.818 0.006 . 1 . . 792 . . 64 ASN HA . 50734 1 445 . 1 . 1 64 64 ASN HB2 H 1 3.058 0.001 . 2 . . 794 . . 64 ASN HB2 . 50734 1 446 . 1 . 1 64 64 ASN HB3 H 1 2.501 0.004 . 2 . . 795 . . 64 ASN HB3 . 50734 1 447 . 1 . 1 64 64 ASN HD21 H 1 7.553 0.036 . 1 . . 150 . . 64 ASN HD21 . 50734 1 448 . 1 . 1 64 64 ASN HD22 H 1 6.953 0.037 . 1 . . 659 . . 64 ASN HD22 . 50734 1 449 . 1 . 1 64 64 ASN C C 13 175.843 0.036 . 1 . . 416 . . 64 ASN C . 50734 1 450 . 1 . 1 64 64 ASN CA C 13 52.717 0.067 . 1 . . 417 . . 64 ASN CA . 50734 1 451 . 1 . 1 64 64 ASN CB C 13 37.965 0.089 . 1 . . 222 . . 64 ASN CB . 50734 1 452 . 1 . 1 64 64 ASN CG C 13 177.401 0.008 . 1 . . 657 . . 64 ASN CG . 50734 1 453 . 1 . 1 64 64 ASN N N 15 114.688 0.051 . 1 . . 168 . . 64 ASN N . 50734 1 454 . 1 . 1 64 64 ASN ND2 N 15 112.179 0.253 . 1 . . 658 . . 64 ASN ND2 . 50734 1 455 . 1 . 1 65 65 GLY H H 1 7.540 0.003 . 1 . . 181 . . 65 GLY H . 50734 1 456 . 1 . 1 65 65 GLY HA2 H 1 3.934 0.014 . 2 . . 448 . . 65 GLY HA2 . 50734 1 457 . 1 . 1 65 65 GLY HA3 H 1 4.479 0.013 . 2 . . 449 . . 65 GLY HA3 . 50734 1 458 . 1 . 1 65 65 GLY C C 13 176.168 0.018 . 1 . . 287 . . 65 GLY C . 50734 1 459 . 1 . 1 65 65 GLY CA C 13 46.054 0.026 . 1 . . 286 . . 65 GLY CA . 50734 1 460 . 1 . 1 65 65 GLY N N 15 105.817 0.067 . 1 . . 182 . . 65 GLY N . 50734 1 461 . 1 . 1 66 66 GLY H H 1 8.688 0.013 . 1 . . 157 . . 66 GLY H . 50734 1 462 . 1 . 1 66 66 GLY HA2 H 1 3.240 0.011 . 2 . . 450 . . 66 GLY HA2 . 50734 1 463 . 1 . 1 66 66 GLY HA3 H 1 4.045 0.018 . 2 . . 451 . . 66 GLY HA3 . 50734 1 464 . 1 . 1 66 66 GLY C C 13 173.891 0.032 . 1 . . 415 . . 66 GLY C . 50734 1 465 . 1 . 1 66 66 GLY CA C 13 45.685 0.044 . 1 . . 420 . . 66 GLY CA . 50734 1 466 . 1 . 1 66 66 GLY N N 15 109.475 0.051 . 1 . . 158 . . 66 GLY N . 50734 1 467 . 1 . 1 67 67 GLY H H 1 8.652 0.025 . 1 . . 173 . . 67 GLY H . 50734 1 468 . 1 . 1 67 67 GLY HA2 H 1 3.863 0.012 . 2 . . 452 . . 67 GLY HA2 . 50734 1 469 . 1 . 1 67 67 GLY HA3 H 1 4.162 0.014 . 2 . . 453 . . 67 GLY HA3 . 50734 1 470 . 1 . 1 67 67 GLY C C 13 174.132 0.018 . 1 . . 421 . . 67 GLY C . 50734 1 471 . 1 . 1 67 67 GLY CA C 13 44.601 0.023 . 1 . . 290 . . 67 GLY CA . 50734 1 472 . 1 . 1 67 67 GLY N N 15 107.049 0.069 . 1 . . 174 . . 67 GLY N . 50734 1 473 . 1 . 1 68 68 HIS H H 1 8.479 0.014 . 1 . . 34 . . 68 HIS H . 50734 1 474 . 1 . 1 68 68 HIS HA H 1 4.346 0.007 . 1 . . 796 . . 68 HIS HA . 50734 1 475 . 1 . 1 68 68 HIS HB2 H 1 2.404 0.003 . 2 . . 799 . . 68 HIS HB2 . 50734 1 476 . 1 . 1 68 68 HIS HB3 H 1 2.581 0.013 . 2 . . 800 . . 68 HIS HB3 . 50734 1 477 . 1 . 1 68 68 HIS C C 13 176.507 0.015 . 1 . . 422 . . 68 HIS C . 50734 1 478 . 1 . 1 68 68 HIS CA C 13 56.714 0.016 . 1 . . 423 . . 68 HIS CA . 50734 1 479 . 1 . 1 68 68 HIS CB C 13 33.052 0.026 . 1 . . 260 . . 68 HIS CB . 50734 1 480 . 1 . 1 68 68 HIS N N 15 117.712 0.043 . 1 . . 35 . . 68 HIS N . 50734 1 481 . 1 . 1 69 69 VAL H H 1 8.407 0.014 . 1 . . 204 . . 69 VAL H . 50734 1 482 . 1 . 1 69 69 VAL HA H 1 3.449 0.016 . 1 . . 803 . . 69 VAL HA . 50734 1 483 . 1 . 1 69 69 VAL HB H 1 1.791 0.024 . 1 . . 804 . . 69 VAL HB . 50734 1 484 . 1 . 1 69 69 VAL HG11 H 1 -0.013 0.01 . 2 . . 805 . . 69 VAL HG11 . 50734 1 485 . 1 . 1 69 69 VAL HG12 H 1 -0.013 0.01 . 2 . . 805 . . 69 VAL HG12 . 50734 1 486 . 1 . 1 69 69 VAL HG13 H 1 -0.013 0.01 . 2 . . 805 . . 69 VAL HG13 . 50734 1 487 . 1 . 1 69 69 VAL HG21 H 1 0.548 0.002 . 2 . . 806 . . 69 VAL HG21 . 50734 1 488 . 1 . 1 69 69 VAL HG22 H 1 0.548 0.002 . 2 . . 806 . . 69 VAL HG22 . 50734 1 489 . 1 . 1 69 69 VAL HG23 H 1 0.548 0.002 . 2 . . 806 . . 69 VAL HG23 . 50734 1 490 . 1 . 1 69 69 VAL C C 13 175.741 0.032 . 1 . . 336 . . 69 VAL C . 50734 1 491 . 1 . 1 69 69 VAL CA C 13 62.053 0.043 . 1 . . 335 . . 69 VAL CA . 50734 1 492 . 1 . 1 69 69 VAL CB C 13 28.005 0.046 . 1 . . 239 . . 69 VAL CB . 50734 1 493 . 1 . 1 69 69 VAL N N 15 119.101 0.084 . 1 . . 205 . . 69 VAL N . 50734 1 494 . 1 . 1 70 70 ASP H H 1 7.637 0.003 . 1 . . 62 . . 70 ASP H . 50734 1 495 . 1 . 1 70 70 ASP HA H 1 4.528 0.011 . 1 . . 459 . . 70 ASP HA . 50734 1 496 . 1 . 1 70 70 ASP HB2 H 1 3.038 0.004 . 2 . . 460 . . 70 ASP HB2 . 50734 1 497 . 1 . 1 70 70 ASP HB3 H 1 1.979 0.011 . 2 . . 461 . . 70 ASP HB3 . 50734 1 498 . 1 . 1 70 70 ASP C C 13 175.663 0.038 . 1 . . 333 . . 70 ASP C . 50734 1 499 . 1 . 1 70 70 ASP CA C 13 52.839 0.065 . 1 . . 334 . . 70 ASP CA . 50734 1 500 . 1 . 1 70 70 ASP CB C 13 40.899 0.083 . 1 . . 223 . . 70 ASP CB . 50734 1 501 . 1 . 1 70 70 ASP N N 15 122.578 0.037 . 1 . . 63 . . 70 ASP N . 50734 1 502 . 1 . 1 71 71 ASN H H 1 7.406 0.003 . 1 . . 143 . . 71 ASN H . 50734 1 503 . 1 . 1 71 71 ASN HA H 1 4.633 0.014 . 1 . . 462 . . 71 ASN HA . 50734 1 504 . 1 . 1 71 71 ASN HB2 H 1 3.087 0.018 . 1 . . 463 . . 71 ASN HB2 . 50734 1 505 . 1 . 1 71 71 ASN HB3 H 1 3.087 0.018 . 1 . . 807 . . 71 ASN HB3 . 50734 1 506 . 1 . 1 71 71 ASN HD21 H 1 7.129 0.042 . 1 . . 146 . . 71 ASN HD21 . 50734 1 507 . 1 . 1 71 71 ASN HD22 H 1 7.399 0.028 . 1 . . 656 . . 71 ASN HD22 . 50734 1 508 . 1 . 1 71 71 ASN C C 13 175.166 0.017 . 1 . . 331 . . 71 ASN C . 50734 1 509 . 1 . 1 71 71 ASN CA C 13 52.249 0.064 . 1 . . 332 . . 71 ASN CA . 50734 1 510 . 1 . 1 71 71 ASN CB C 13 39.561 0.083 . 1 . . 219 . . 71 ASN CB . 50734 1 511 . 1 . 1 71 71 ASN CG C 13 175.485 0.007 . 1 . . 655 . . 71 ASN CG . 50734 1 512 . 1 . 1 71 71 ASN N N 15 112.835 0.054 . 1 . . 3 . . 71 ASN N . 50734 1 513 . 1 . 1 71 71 ASN ND2 N 15 110.773 0.2 . 1 . . 147 . . 71 ASN ND2 . 50734 1 514 . 1 . 1 72 72 GLN H H 1 8.626 0.013 . 1 . . 206 . . 72 GLN H . 50734 1 515 . 1 . 1 72 72 GLN HA H 1 3.915 0.002 . 1 . . 808 . . 72 GLN HA . 50734 1 516 . 1 . 1 72 72 GLN HB2 H 1 2.049 0.003 . 1 . . 812 . . 72 GLN HB2 . 50734 1 517 . 1 . 1 72 72 GLN HB3 H 1 2.049 0.003 . 1 . . 813 . . 72 GLN HB3 . 50734 1 518 . 1 . 1 72 72 GLN HE21 H 1 7.980 0.044 . 1 . . 52 . . 72 GLN HE21 . 50734 1 519 . 1 . 1 72 72 GLN HE22 H 1 6.728 0.025 . 1 . . 108 . . 72 GLN HE22 . 50734 1 520 . 1 . 1 72 72 GLN C C 13 177.226 0.01 . 1 . . 329 . . 72 GLN C . 50734 1 521 . 1 . 1 72 72 GLN CA C 13 58.358 0.039 . 1 . . 330 . . 72 GLN CA . 50734 1 522 . 1 . 1 72 72 GLN CB C 13 28.285 0.079 . 1 . . 229 . . 72 GLN CB . 50734 1 523 . 1 . 1 72 72 GLN CG C 13 33.189 0.071 . 1 . . 442 . . 72 GLN CG . 50734 1 524 . 1 . 1 72 72 GLN CD C 13 180.101 0.014 . 1 . . 443 . . 72 GLN CD . 50734 1 525 . 1 . 1 72 72 GLN N N 15 118.977 0.054 . 1 . . 207 . . 72 GLN N . 50734 1 526 . 1 . 1 72 72 GLN NE2 N 15 111.876 0.236 . 1 . . 53 . . 72 GLN NE2 . 50734 1 527 . 1 . 1 73 73 GLU H H 1 8.367 0.01 . 1 . . 148 . . 73 GLU H . 50734 1 528 . 1 . 1 73 73 GLU HA H 1 3.980 0.01 . 1 . . 809 . . 73 GLU HA . 50734 1 529 . 1 . 1 73 73 GLU HB2 H 1 2.081 0.018 . 2 . . 810 . . 73 GLU HB2 . 50734 1 530 . 1 . 1 73 73 GLU HB3 H 1 2.069 0.006 . 2 . . 814 . . 73 GLU HB3 . 50734 1 531 . 1 . 1 73 73 GLU HG2 H 1 2.265 . . 1 . . 811 . . 73 GLU HG2 . 50734 1 532 . 1 . 1 73 73 GLU HG3 H 1 2.265 . . 1 . . 815 . . 73 GLU HG3 . 50734 1 533 . 1 . 1 73 73 GLU C C 13 179.855 0.019 . 1 . . 328 . . 73 GLU C . 50734 1 534 . 1 . 1 73 73 GLU CA C 13 60.042 0.044 . 1 . . 327 . . 73 GLU CA . 50734 1 535 . 1 . 1 73 73 GLU CB C 13 28.925 0.056 . 1 . . 283 . . 73 GLU CB . 50734 1 536 . 1 . 1 73 73 GLU N N 15 120.939 0.075 . 1 . . 149 . . 73 GLU N . 50734 1 537 . 1 . 1 74 74 LYS H H 1 8.578 0.019 . 1 . . 10 . . 74 LYS H . 50734 1 538 . 1 . 1 74 74 LYS HA H 1 4.107 0.02 . 1 . . 816 . . 74 LYS HA . 50734 1 539 . 1 . 1 74 74 LYS HB2 H 1 1.729 0.007 . 1 . . 817 . . 74 LYS HB2 . 50734 1 540 . 1 . 1 74 74 LYS HB3 H 1 1.729 0.007 . 1 . . 818 . . 74 LYS HB3 . 50734 1 541 . 1 . 1 74 74 LYS C C 13 179.874 0.016 . 1 . . 324 . . 74 LYS C . 50734 1 542 . 1 . 1 74 74 LYS CA C 13 59.354 0.027 . 1 . . 325 . . 74 LYS CA . 50734 1 543 . 1 . 1 74 74 LYS CB C 13 35.171 0.041 . 1 . . 326 . . 74 LYS CB . 50734 1 544 . 1 . 1 74 74 LYS N N 15 118.111 0.051 . 1 . . 11 . . 74 LYS N . 50734 1 545 . 1 . 1 75 75 VAL H H 1 7.466 0.007 . 1 . . 200 . . 75 VAL H . 50734 1 546 . 1 . 1 75 75 VAL HA H 1 3.263 0.011 . 1 . . 822 . . 75 VAL HA . 50734 1 547 . 1 . 1 75 75 VAL HB H 1 1.652 0.006 . 1 . . 821 . . 75 VAL HB . 50734 1 548 . 1 . 1 75 75 VAL HG11 H 1 0.259 0.009 . 2 . . 819 . . 75 VAL HG11 . 50734 1 549 . 1 . 1 75 75 VAL HG12 H 1 0.259 0.009 . 2 . . 819 . . 75 VAL HG12 . 50734 1 550 . 1 . 1 75 75 VAL HG13 H 1 0.259 0.009 . 2 . . 819 . . 75 VAL HG13 . 50734 1 551 . 1 . 1 75 75 VAL HG21 H 1 0.566 0.001 . 2 . . 820 . . 75 VAL HG21 . 50734 1 552 . 1 . 1 75 75 VAL HG22 H 1 0.566 0.001 . 2 . . 820 . . 75 VAL HG22 . 50734 1 553 . 1 . 1 75 75 VAL HG23 H 1 0.566 0.001 . 2 . . 820 . . 75 VAL HG23 . 50734 1 554 . 1 . 1 75 75 VAL C C 13 177.354 0.013 . 1 . . 322 . . 75 VAL C . 50734 1 555 . 1 . 1 75 75 VAL CA C 13 66.082 0.021 . 1 . . 323 . . 75 VAL CA . 50734 1 556 . 1 . 1 75 75 VAL CB C 13 31.288 0.046 . 1 . . 246 . . 75 VAL CB . 50734 1 557 . 1 . 1 75 75 VAL N N 15 119.187 0.083 . 1 . . 201 . . 75 VAL N . 50734 1 558 . 1 . 1 76 76 GLU H H 1 8.578 0.015 . 1 . . 171 . . 76 GLU H . 50734 1 559 . 1 . 1 76 76 GLU HA H 1 3.898 0.017 . 1 . . 823 . . 76 GLU HA . 50734 1 560 . 1 . 1 76 76 GLU HB2 H 1 2.141 . . 1 . . 825 . . 76 GLU HB2 . 50734 1 561 . 1 . 1 76 76 GLU HB3 H 1 2.141 . . 1 . . 826 . . 76 GLU HB3 . 50734 1 562 . 1 . 1 76 76 GLU C C 13 179.749 0.017 . 1 . . 317 . . 76 GLU C . 50734 1 563 . 1 . 1 76 76 GLU CA C 13 59.530 0.069 . 1 . . 319 . . 76 GLU CA . 50734 1 564 . 1 . 1 76 76 GLU CB C 13 28.324 0.079 . 1 . . 321 . . 76 GLU CB . 50734 1 565 . 1 . 1 76 76 GLU N N 15 119.946 0.055 . 1 . . 172 . . 76 GLU N . 50734 1 566 . 1 . 1 77 77 ARG H H 1 7.608 0.008 . 1 . . 179 . . 77 ARG H . 50734 1 567 . 1 . 1 77 77 ARG HA H 1 4.225 0.007 . 1 . . 824 . . 77 ARG HA . 50734 1 568 . 1 . 1 77 77 ARG HB2 H 1 2.025 0.017 . 2 . . 828 . . 77 ARG HB2 . 50734 1 569 . 1 . 1 77 77 ARG HB3 H 1 2.025 0.017 . 2 . . 829 . . 77 ARG HB3 . 50734 1 570 . 1 . 1 77 77 ARG C C 13 179.346 0.01 . 1 . . 316 . . 77 ARG C . 50734 1 571 . 1 . 1 77 77 ARG CA C 13 59.828 0.055 . 1 . . 320 . . 77 ARG CA . 50734 1 572 . 1 . 1 77 77 ARG CB C 13 30.081 0.085 . 1 . . 237 . . 77 ARG CB . 50734 1 573 . 1 . 1 77 77 ARG N N 15 119.732 0.056 . 1 . . 180 . . 77 ARG N . 50734 1 574 . 1 . 1 78 78 ILE H H 1 7.091 0.005 . 1 . . 183 . . 78 ILE H . 50734 1 575 . 1 . 1 78 78 ILE HA H 1 3.683 0.01 . 1 . . 827 . . 78 ILE HA . 50734 1 576 . 1 . 1 78 78 ILE HB H 1 2.124 0.015 . 1 . . 830 . . 78 ILE HB . 50734 1 577 . 1 . 1 78 78 ILE C C 13 178.372 0.02 . 1 . . 315 . . 78 ILE C . 50734 1 578 . 1 . 1 78 78 ILE CA C 13 65.871 0.048 . 1 . . 318 . . 78 ILE CA . 50734 1 579 . 1 . 1 78 78 ILE CB C 13 37.878 0.052 . 1 . . 235 . . 78 ILE CB . 50734 1 580 . 1 . 1 78 78 ILE N N 15 119.734 0.063 . 1 . . 184 . . 78 ILE N . 50734 1 581 . 1 . 1 79 79 PHE H H 1 8.840 0.012 . 1 . . 4 . . 79 PHE H . 50734 1 582 . 1 . 1 79 79 PHE HA H 1 4.793 0.019 . 1 . . 456 . . 79 PHE HA . 50734 1 583 . 1 . 1 79 79 PHE HB2 H 1 3.648 0.005 . 2 . . 831 . . 79 PHE HB2 . 50734 1 584 . 1 . 1 79 79 PHE HB3 H 1 3.480 . . 2 . . 832 . . 79 PHE HB3 . 50734 1 585 . 1 . 1 79 79 PHE C C 13 179.001 0.012 . 1 . . 296 . . 79 PHE C . 50734 1 586 . 1 . 1 79 79 PHE CA C 13 57.459 0.059 . 1 . . 314 . . 79 PHE CA . 50734 1 587 . 1 . 1 79 79 PHE CB C 13 37.144 0.07 . 1 . . 251 . . 79 PHE CB . 50734 1 588 . 1 . 1 79 79 PHE N N 15 118.269 0.042 . 1 . . 5 . . 79 PHE N . 50734 1 589 . 1 . 1 80 80 ALA H H 1 8.931 0.009 . 1 . . 113 . . 80 ALA H . 50734 1 590 . 1 . 1 80 80 ALA HA H 1 4.330 0.014 . 1 . . 455 . . 80 ALA HA . 50734 1 591 . 1 . 1 80 80 ALA HB1 H 1 1.670 0.011 . 1 . . 454 . . 80 ALA HB1 . 50734 1 592 . 1 . 1 80 80 ALA HB2 H 1 1.670 0.011 . 1 . . 454 . . 80 ALA HB2 . 50734 1 593 . 1 . 1 80 80 ALA HB3 H 1 1.670 0.011 . 1 . . 454 . . 80 ALA HB3 . 50734 1 594 . 1 . 1 80 80 ALA C C 13 180.972 0.017 . 1 . . 295 . . 80 ALA C . 50734 1 595 . 1 . 1 80 80 ALA CA C 13 55.391 0.054 . 1 . . 294 . . 80 ALA CA . 50734 1 596 . 1 . 1 80 80 ALA CB C 13 17.908 0.071 . 1 . . 252 . . 80 ALA CB . 50734 1 597 . 1 . 1 80 80 ALA N N 15 121.921 0.056 . 1 . . 114 . . 80 ALA N . 50734 1 598 . 1 . 1 81 81 LYS H H 1 7.468 0.003 . 1 . . 22 . . 81 LYS H . 50734 1 599 . 1 . 1 81 81 LYS HA H 1 4.268 0.001 . 1 . . 934 . . 81 LYS HA . 50734 1 600 . 1 . 1 81 81 LYS HB2 H 1 2.211 0.011 . 1 . . 941 . . 81 LYS HB2 . 50734 1 601 . 1 . 1 81 81 LYS HB3 H 1 2.211 0.011 . 1 . . 942 . . 81 LYS HB3 . 50734 1 602 . 1 . 1 81 81 LYS C C 13 179.835 0.001 . 1 . . 298 . . 81 LYS C . 50734 1 603 . 1 . 1 81 81 LYS CA C 13 57.395 0.051 . 1 . . 299 . . 81 LYS CA . 50734 1 604 . 1 . 1 81 81 LYS CB C 13 31.637 0.031 . 1 . . 268 . . 81 LYS CB . 50734 1 605 . 1 . 1 81 81 LYS N N 15 117.870 0.046 . 1 . . 23 . . 81 LYS N . 50734 1 606 . 1 . 1 82 82 ILE H H 1 8.254 0.008 . 1 . . 106 . . 82 ILE H . 50734 1 607 . 1 . 1 82 82 ILE HA H 1 3.430 0.023 . 1 . . 938 . . 82 ILE HA . 50734 1 608 . 1 . 1 82 82 ILE HB H 1 1.867 0.018 . 1 . . 940 . . 82 ILE HB . 50734 1 609 . 1 . 1 82 82 ILE C C 13 177.124 0.042 . 1 . . 522 . . 82 ILE C . 50734 1 610 . 1 . 1 82 82 ILE CA C 13 66.072 0.051 . 1 . . 524 . . 82 ILE CA . 50734 1 611 . 1 . 1 82 82 ILE CB C 13 37.565 0.024 . 1 . . 218 . . 82 ILE CB . 50734 1 612 . 1 . 1 82 82 ILE N N 15 122.234 0.054 . 1 . . 107 . . 82 ILE N . 50734 1 613 . 1 . 1 83 83 GLY H H 1 8.974 0.017 . 1 . . 177 . . 83 GLY H . 50734 1 614 . 1 . 1 83 83 GLY HA2 H 1 3.644 0.013 . 2 . . 506 . . 83 GLY HA2 . 50734 1 615 . 1 . 1 83 83 GLY HA3 H 1 4.137 0.01 . 2 . . 939 . . 83 GLY HA3 . 50734 1 616 . 1 . 1 83 83 GLY C C 13 177.161 0.067 . 1 . . 521 . . 83 GLY C . 50734 1 617 . 1 . 1 83 83 GLY CA C 13 47.305 0.036 . 1 . . 289 . . 83 GLY CA . 50734 1 618 . 1 . 1 83 83 GLY N N 15 106.613 0.087 . 1 . . 178 . . 83 GLY N . 50734 1 619 . 1 . 1 84 84 GLU H H 1 8.197 0.01 . 1 . . 503 . . 84 GLU H . 50734 1 620 . 1 . 1 84 84 GLU HA H 1 4.054 . . 1 . . 970 . . 84 GLU HA . 50734 1 621 . 1 . 1 84 84 GLU HB2 H 1 2.180 0.025 . 1 . . 963 . . 84 GLU HB2 . 50734 1 622 . 1 . 1 84 84 GLU HB3 H 1 2.180 0.025 . 1 . . 964 . . 84 GLU HB3 . 50734 1 623 . 1 . 1 84 84 GLU C C 13 178.847 0.035 . 1 . . 514 . . 84 GLU C . 50734 1 624 . 1 . 1 84 84 GLU CA C 13 59.249 0.051 . 1 . . 504 . . 84 GLU CA . 50734 1 625 . 1 . 1 84 84 GLU CB C 13 29.871 0.054 . 1 . . 269 . . 84 GLU CB . 50734 1 626 . 1 . 1 84 84 GLU N N 15 121.874 0.032 . 1 . . 502 . . 84 GLU N . 50734 1 627 . 1 . 1 85 85 ALA H H 1 7.592 0.002 . 1 . . 92 . . 85 ALA H . 50734 1 628 . 1 . 1 85 85 ALA HA H 1 4.126 0.008 . 1 . . 458 . . 85 ALA HA . 50734 1 629 . 1 . 1 85 85 ALA HB1 H 1 1.483 0.005 . 1 . . 457 . . 85 ALA HB1 . 50734 1 630 . 1 . 1 85 85 ALA HB2 H 1 1.483 0.005 . 1 . . 457 . . 85 ALA HB2 . 50734 1 631 . 1 . 1 85 85 ALA HB3 H 1 1.483 0.005 . 1 . . 457 . . 85 ALA HB3 . 50734 1 632 . 1 . 1 85 85 ALA C C 13 180.014 0.016 . 1 . . 384 . . 85 ALA C . 50734 1 633 . 1 . 1 85 85 ALA CA C 13 54.703 0.077 . 1 . . 385 . . 85 ALA CA . 50734 1 634 . 1 . 1 85 85 ALA CB C 13 18.524 0.05 . 1 . . 277 . . 85 ALA CB . 50734 1 635 . 1 . 1 85 85 ALA N N 15 122.164 0.058 . 1 . . 93 . . 85 ALA N . 50734 1 636 . 1 . 1 86 86 LEU H H 1 8.056 0.025 . 1 . . 115 . . 86 LEU H . 50734 1 637 . 1 . 1 86 86 LEU HA H 1 4.147 0.021 . 1 . . 980 . . 86 LEU HA . 50734 1 638 . 1 . 1 86 86 LEU HB2 H 1 1.481 0.023 . 2 . . 974 . . 86 LEU HB2 . 50734 1 639 . 1 . 1 86 86 LEU HB3 H 1 1.800 0.017 . 2 . . 975 . . 86 LEU HB3 . 50734 1 640 . 1 . 1 86 86 LEU C C 13 177.760 0.019 . 1 . . 381 . . 86 LEU C . 50734 1 641 . 1 . 1 86 86 LEU CA C 13 56.423 0.075 . 1 . . 382 . . 86 LEU CA . 50734 1 642 . 1 . 1 86 86 LEU CB C 13 42.739 0.084 . 1 . . 383 . . 86 LEU CB . 50734 1 643 . 1 . 1 86 86 LEU N N 15 117.955 0.092 . 1 . . 116 . . 86 LEU N . 50734 1 644 . 1 . 1 87 87 ALA H H 1 7.240 0.004 . 1 . . 165 . . 87 ALA H . 50734 1 645 . 1 . 1 87 87 ALA HA H 1 4.421 0.01 . 1 . . 833 . . 87 ALA HA . 50734 1 646 . 1 . 1 87 87 ALA HB1 H 1 1.494 0.011 . 1 . . 835 . . 87 ALA HB1 . 50734 1 647 . 1 . 1 87 87 ALA HB2 H 1 1.494 0.011 . 1 . . 835 . . 87 ALA HB2 . 50734 1 648 . 1 . 1 87 87 ALA HB3 H 1 1.494 0.011 . 1 . . 835 . . 87 ALA HB3 . 50734 1 649 . 1 . 1 87 87 ALA C C 13 176.840 0.016 . 1 . . 380 . . 87 ALA C . 50734 1 650 . 1 . 1 87 87 ALA CA C 13 52.275 0.011 . 1 . . 379 . . 87 ALA CA . 50734 1 651 . 1 . 1 87 87 ALA CB C 13 19.017 0.068 . 1 . . 227 . . 87 ALA CB . 50734 1 652 . 1 . 1 87 87 ALA N N 15 120.283 0.083 . 1 . . 166 . . 87 ALA N . 50734 1 653 . 1 . 1 88 88 LYS H H 1 7.197 0.004 . 1 . . 38 . . 88 LYS H . 50734 1 654 . 1 . 1 88 88 LYS HA H 1 4.080 0.009 . 1 . . 834 . . 88 LYS HA . 50734 1 655 . 1 . 1 88 88 LYS HB2 H 1 1.799 0.001 . 1 . . 836 . . 88 LYS HB2 . 50734 1 656 . 1 . 1 88 88 LYS HB3 H 1 1.799 0.001 . 1 . . 837 . . 88 LYS HB3 . 50734 1 657 . 1 . 1 88 88 LYS C C 13 181.273 . . 1 . . 376 . . 88 LYS C . 50734 1 658 . 1 . 1 88 88 LYS CA C 13 58.290 0.054 . 1 . . 378 . . 88 LYS CA . 50734 1 659 . 1 . 1 88 88 LYS CB C 13 33.357 . . 1 . . 226 . . 88 LYS CB . 50734 1 660 . 1 . 1 88 88 LYS N N 15 125.000 0.042 . 1 . . 39 . . 88 LYS N . 50734 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 50734 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'oxidized SelW1 chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 50734 2 2 '3D HNCO' . . . 50734 2 3 '3D HNCA' . . . 50734 2 4 '3D HBHA(CO)NH' . . . 50734 2 5 '3D HN(CO)CA' . . . 50734 2 6 '3D HN(CA)CO' . . . 50734 2 7 '3D HCCH-TOCSY' . . . 50734 2 8 '3D HCCH-COSY' . . . 50734 2 9 '3D 1H-15N TOCSY' . . . 50734 2 10 '3D 1H-15N NOESY' . . . 50734 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50734 2 2 $software_2 . . 50734 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 1 3 3 PRO HA H 1 4.526 0.001 . 1 . . 918 . . 3 PRO HA . 50734 2 2 . 2 . 1 3 3 PRO HB2 H 1 1.662 . . 2 . . 922 . . 3 PRO HB2 . 50734 2 3 . 2 . 1 3 3 PRO HB3 H 1 2.301 . . 2 . . 923 . . 3 PRO HB3 . 50734 2 4 . 2 . 1 3 3 PRO C C 13 176.936 0.022 . 1 . . 631 . . 3 PRO C . 50734 2 5 . 2 . 1 3 3 PRO CA C 13 63.329 0.024 . 1 . . 630 . . 3 PRO CA . 50734 2 6 . 2 . 1 3 3 PRO CB C 13 32.205 0.084 . 1 . . 217 . . 3 PRO CB . 50734 2 7 . 2 . 1 4 4 VAL H H 1 8.420 0.018 . 1 . . 153 . . 4 VAL H . 50734 2 8 . 2 . 1 4 4 VAL HA H 1 4.642 0.005 . 1 . . 919 . . 4 VAL HA . 50734 2 9 . 2 . 1 4 4 VAL HB H 1 1.779 0.003 . 1 . . 917 . . 4 VAL HB . 50734 2 10 . 2 . 1 4 4 VAL C C 13 174.446 0.022 . 1 . . 617 . . 4 VAL C . 50734 2 11 . 2 . 1 4 4 VAL CA C 13 61.273 0.034 . 1 . . 628 . . 4 VAL CA . 50734 2 12 . 2 . 1 4 4 VAL CB C 13 34.719 0.065 . 1 . . 216 . . 4 VAL CB . 50734 2 13 . 2 . 1 4 4 VAL N N 15 122.417 0.07 . 1 . . 154 . . 4 VAL N . 50734 2 14 . 2 . 1 5 5 GLN H H 1 8.844 0.01 . 1 . . 117 . . 5 GLN H . 50734 2 15 . 2 . 1 5 5 GLN HA H 1 4.911 0.018 . 1 . . 920 . . 5 GLN HA . 50734 2 16 . 2 . 1 5 5 GLN HB2 H 1 2.064 0.022 . 1 . . 924 . . 5 GLN HB2 . 50734 2 17 . 2 . 1 5 5 GLN HB3 H 1 2.064 0.022 . 1 . . 925 . . 5 GLN HB3 . 50734 2 18 . 2 . 1 5 5 GLN HE21 H 1 6.673 0.028 . 1 . . 685 . . 5 GLN HE21 . 50734 2 19 . 2 . 1 5 5 GLN HE22 H 1 7.327 0.019 . 1 . . 690 . . 5 GLN HE22 . 50734 2 20 . 2 . 1 5 5 GLN C C 13 175.150 0.01 . 1 . . 621 . . 5 GLN C . 50734 2 21 . 2 . 1 5 5 GLN CA C 13 54.051 0.061 . 1 . . 620 . . 5 GLN CA . 50734 2 22 . 2 . 1 5 5 GLN CB C 13 30.178 0.059 . 1 . . 692 . . 5 GLN CB . 50734 2 23 . 2 . 1 5 5 GLN CG C 13 33.427 . . 1 . . 694 . . 5 GLN CG . 50734 2 24 . 2 . 1 5 5 GLN CD C 13 179.587 0.006 . 1 . . 693 . . 5 GLN CD . 50734 2 25 . 2 . 1 5 5 GLN N N 15 127.860 0.06 . 1 . . 118 . . 5 GLN N . 50734 2 26 . 2 . 1 5 5 GLN NE2 N 15 110.822 0.212 . 1 . . 691 . . 5 GLN NE2 . 50734 2 27 . 2 . 1 6 6 VAL H H 1 9.027 0.013 . 1 . . 102 . . 6 VAL H . 50734 2 28 . 2 . 1 6 6 VAL HA H 1 4.909 . . 1 . . 921 . . 6 VAL HA . 50734 2 29 . 2 . 1 6 6 VAL C C 13 173.834 . . 1 . . 606 . . 6 VAL C . 50734 2 30 . 2 . 1 6 6 VAL CA C 13 61.456 0.022 . 1 . . 607 . . 6 VAL CA . 50734 2 31 . 2 . 1 6 6 VAL CB C 13 32.557 . . 1 . . 240 . . 6 VAL CB . 50734 2 32 . 2 . 1 6 6 VAL N N 15 129.354 0.066 . 1 . . 103 . . 6 VAL N . 50734 2 33 . 2 . 1 30 30 LYS HA H 1 3.801 . . 1 . . 902 . . 30 LYS HA . 50734 2 34 . 2 . 1 30 30 LYS HB2 H 1 1.186 . . 2 . . 911 . . 30 LYS HB2 . 50734 2 35 . 2 . 1 30 30 LYS HB3 H 1 0.965 0.004 . 2 . . 913 . . 30 LYS HB3 . 50734 2 36 . 2 . 1 30 30 LYS CA C 13 55.990 0.029 . 1 . . 648 . . 30 LYS CA . 50734 2 37 . 2 . 1 30 30 LYS CB C 13 32.378 . . 1 . . 646 . . 30 LYS CB . 50734 2 38 . 2 . 1 31 31 PHE H H 1 7.673 0.011 . 1 . . 562 . . 31 PHE H . 50734 2 39 . 2 . 1 31 31 PHE HA H 1 4.991 . . 1 . . 899 . . 31 PHE HA . 50734 2 40 . 2 . 1 31 31 PHE HB2 H 1 2.861 . . 1 . . 906 . . 31 PHE HB2 . 50734 2 41 . 2 . 1 31 31 PHE HB3 H 1 2.861 . . 1 . . 907 . . 31 PHE HB3 . 50734 2 42 . 2 . 1 31 31 PHE C C 13 173.541 . . 1 . . 645 . . 31 PHE C . 50734 2 43 . 2 . 1 31 31 PHE CA C 13 54.519 0.039 . 1 . . 647 . . 31 PHE CA . 50734 2 44 . 2 . 1 31 31 PHE N N 15 115.728 0.076 . 1 . . 561 . . 31 PHE N . 50734 2 45 . 2 . 1 32 32 PRO HA H 1 4.617 . . 1 . . 892 . . 32 PRO HA . 50734 2 46 . 2 . 1 32 32 PRO HB2 H 1 2.321 . . 2 . . 983 . . 32 PRO HB2 . 50734 2 47 . 2 . 1 32 32 PRO HB3 H 1 1.978 . . 2 . . 984 . . 32 PRO HB3 . 50734 2 48 . 2 . 1 32 32 PRO C C 13 178.446 0.018 . 1 . . 572 . . 32 PRO C . 50734 2 49 . 2 . 1 32 32 PRO CA C 13 64.775 0.078 . 1 . . 573 . . 32 PRO CA . 50734 2 50 . 2 . 1 32 32 PRO CB C 13 31.799 . . 1 . . 574 . . 32 PRO CB . 50734 2 51 . 2 . 1 33 33 ASN H H 1 8.868 0.018 . 1 . . 42 . . 33 ASN H . 50734 2 52 . 2 . 1 33 33 ASN HA H 1 4.826 0.018 . 1 . . 888 . . 33 ASN HA . 50734 2 53 . 2 . 1 33 33 ASN HB2 H 1 2.752 . . 2 . . 883 . . 33 ASN HB2 . 50734 2 54 . 2 . 1 33 33 ASN HB3 H 1 3.013 0.012 . 2 . . 884 . . 33 ASN HB3 . 50734 2 55 . 2 . 1 33 33 ASN C C 13 174.368 0.01 . 1 . . 569 . . 33 ASN C . 50734 2 56 . 2 . 1 33 33 ASN CA C 13 53.305 0.089 . 1 . . 571 . . 33 ASN CA . 50734 2 57 . 2 . 1 33 33 ASN CB C 13 38.688 0.011 . 1 . . 566 . . 33 ASN CB . 50734 2 58 . 2 . 1 33 33 ASN N N 15 115.826 0.042 . 1 . . 43 . . 33 ASN N . 50734 2 59 . 2 . 1 34 34 ALA H H 1 7.325 0.007 . 1 . . 563 . . 34 ALA H . 50734 2 60 . 2 . 1 34 34 ALA HA H 1 4.488 0.021 . 1 . . 887 . . 34 ALA HA . 50734 2 61 . 2 . 1 34 34 ALA HB1 H 1 1.435 0.0 . 1 . . 878 . . 34 ALA HB1 . 50734 2 62 . 2 . 1 34 34 ALA HB2 H 1 1.435 0.0 . 1 . . 878 . . 34 ALA HB2 . 50734 2 63 . 2 . 1 34 34 ALA HB3 H 1 1.435 0.0 . 1 . . 878 . . 34 ALA HB3 . 50734 2 64 . 2 . 1 34 34 ALA C C 13 177.259 0.04 . 1 . . 557 . . 34 ALA C . 50734 2 65 . 2 . 1 34 34 ALA CA C 13 51.391 0.065 . 1 . . 556 . . 34 ALA CA . 50734 2 66 . 2 . 1 34 34 ALA CB C 13 22.341 0.055 . 1 . . 555 . . 34 ALA CB . 50734 2 67 . 2 . 1 34 34 ALA N N 15 121.912 0.047 . 1 . . 564 . . 34 ALA N . 50734 2 68 . 2 . 1 35 35 ASP H H 1 8.663 0.027 . 1 . . 56 . . 35 ASP H . 50734 2 69 . 2 . 1 35 35 ASP HA H 1 4.675 0.005 . 1 . . 853 . . 35 ASP HA . 50734 2 70 . 2 . 1 35 35 ASP HB2 H 1 2.899 0.011 . 2 . . 875 . . 35 ASP HB2 . 50734 2 71 . 2 . 1 35 35 ASP HB3 H 1 2.467 0.015 . 2 . . 876 . . 35 ASP HB3 . 50734 2 72 . 2 . 1 35 35 ASP C C 13 173.698 0.021 . 1 . . 549 . . 35 ASP C . 50734 2 73 . 2 . 1 35 35 ASP CA C 13 53.431 0.093 . 1 . . 554 . . 35 ASP CA . 50734 2 74 . 2 . 1 35 35 ASP CB C 13 38.930 0.089 . 1 . . 553 . . 35 ASP CB . 50734 2 75 . 2 . 1 35 35 ASP N N 15 122.623 0.049 . 1 . . 57 . . 35 ASP N . 50734 2 76 . 2 . 1 36 36 ILE H H 1 7.524 0.007 . 1 . . 28 . . 36 ILE H . 50734 2 77 . 2 . 1 36 36 ILE HA H 1 4.591 0.014 . 1 . . 851 . . 36 ILE HA . 50734 2 78 . 2 . 1 36 36 ILE HB H 1 1.418 0.008 . 1 . . 868 . . 36 ILE HB . 50734 2 79 . 2 . 1 36 36 ILE C C 13 175.106 0.008 . 1 . . 548 . . 36 ILE C . 50734 2 80 . 2 . 1 36 36 ILE CA C 13 59.850 0.023 . 1 . . 547 . . 36 ILE CA . 50734 2 81 . 2 . 1 36 36 ILE CB C 13 40.849 0.056 . 1 . . 234 . . 36 ILE CB . 50734 2 82 . 2 . 1 36 36 ILE N N 15 123.286 0.043 . 1 . . 29 . . 36 ILE N . 50734 2 83 . 2 . 1 37 37 LYS H H 1 8.611 0.003 . 1 . . 16 . . 37 LYS H . 50734 2 84 . 2 . 1 37 37 LYS HA H 1 4.706 0.017 . 1 . . 856 . . 37 LYS HA . 50734 2 85 . 2 . 1 37 37 LYS HB2 H 1 1.775 . . 1 . . 869 . . 37 LYS HB2 . 50734 2 86 . 2 . 1 37 37 LYS HB3 H 1 1.775 . . 1 . . 870 . . 37 LYS HB3 . 50734 2 87 . 2 . 1 37 37 LYS C C 13 174.665 0.013 . 1 . . 412 . . 37 LYS C . 50734 2 88 . 2 . 1 37 37 LYS CA C 13 54.673 0.069 . 1 . . 411 . . 37 LYS CA . 50734 2 89 . 2 . 1 37 37 LYS CB C 13 34.944 0.07 . 1 . . 274 . . 37 LYS CB . 50734 2 90 . 2 . 1 37 37 LYS N N 15 127.931 0.051 . 1 . . 17 . . 37 LYS N . 50734 2 91 . 2 . 1 38 38 PHE H H 1 8.957 0.027 . 1 . . 139 . . 38 PHE H . 50734 2 92 . 2 . 1 38 38 PHE HA H 1 5.673 . . 1 . . 857 . . 38 PHE HA . 50734 2 93 . 2 . 1 38 38 PHE HB2 H 1 3.526 . . 2 . . 859 . . 38 PHE HB2 . 50734 2 94 . 2 . 1 38 38 PHE HB3 H 1 2.944 . . 2 . . 860 . . 38 PHE HB3 . 50734 2 95 . 2 . 1 38 38 PHE C C 13 176.431 0.043 . 1 . . 535 . . 38 PHE C . 50734 2 96 . 2 . 1 38 38 PHE CA C 13 57.655 0.014 . 1 . . 537 . . 38 PHE CA . 50734 2 97 . 2 . 1 38 38 PHE CB C 13 41.667 0.072 . 1 . . 536 . . 38 PHE CB . 50734 2 98 . 2 . 1 38 38 PHE N N 15 122.705 0.054 . 1 . . 140 . . 38 PHE N . 50734 2 99 . 2 . 1 39 39 SER H H 1 9.591 0.01 . 1 . . 533 . . 39 SER H . 50734 2 100 . 2 . 1 39 39 SER HB2 H 1 3.878 0.002 . 1 . . 985 . . 39 SER HB2 . 50734 2 101 . 2 . 1 39 39 SER C C 13 172.301 . . 1 . . 534 . . 39 SER C . 50734 2 102 . 2 . 1 39 39 SER CB C 13 65.828 . . 1 . . 538 . . 39 SER CB . 50734 2 103 . 2 . 1 39 39 SER N N 15 117.777 0.038 . 1 . . 532 . . 39 SER N . 50734 2 104 . 2 . 1 53 53 GLU C C 13 176.252 . . 1 . . 598 . . 53 GLU C . 50734 2 105 . 2 . 1 53 53 GLU CA C 13 54.107 . . 1 . . 601 . . 53 GLU CA . 50734 2 106 . 2 . 1 53 53 GLU CB C 13 33.647 . . 1 . . 600 . . 53 GLU CB . 50734 2 107 . 2 . 1 54 54 VAL H H 1 8.835 0.003 . 1 . . 599 . . 54 VAL H . 50734 2 108 . 2 . 1 54 54 VAL HA H 1 4.644 0.013 . 1 . . 916 . . 54 VAL HA . 50734 2 109 . 2 . 1 54 54 VAL HB H 1 1.983 . . 1 . . 494 . . 54 VAL HB . 50734 2 110 . 2 . 1 54 54 VAL C C 13 175.989 0.016 . 1 . . 588 . . 54 VAL C . 50734 2 111 . 2 . 1 54 54 VAL CA C 13 61.154 0.044 . 1 . . 590 . . 54 VAL CA . 50734 2 112 . 2 . 1 54 54 VAL CB C 13 33.584 0.079 . 1 . . 593 . . 54 VAL CB . 50734 2 113 . 2 . 1 54 54 VAL N N 15 120.877 0.031 . 1 . . 597 . . 54 VAL N . 50734 2 114 . 2 . 1 55 55 ASN H H 1 9.841 0.011 . 1 . . 76 . . 55 ASN H . 50734 2 115 . 2 . 1 55 55 ASN HA H 1 4.553 . . 1 . . 683 . . 55 ASN HA . 50734 2 116 . 2 . 1 55 55 ASN HB2 H 1 2.848 0.01 . 2 . . 682 . . 55 ASN HB2 . 50734 2 117 . 2 . 1 55 55 ASN HB3 H 1 3.285 0.009 . 2 . . 684 . . 55 ASN HB3 . 50734 2 118 . 2 . 1 55 55 ASN HD21 H 1 7.843 0.042 . 1 . . 161 . . 55 ASN HD21 . 50734 2 119 . 2 . 1 55 55 ASN HD22 H 1 7.013 0.024 . 1 . . 716 . . 55 ASN HD22 . 50734 2 120 . 2 . 1 55 55 ASN C C 13 175.766 0.015 . 1 . . 586 . . 55 ASN C . 50734 2 121 . 2 . 1 55 55 ASN CA C 13 53.989 0.024 . 1 . . 583 . . 55 ASN CA . 50734 2 122 . 2 . 1 55 55 ASN CB C 13 36.343 0.043 . 1 . . 265 . . 55 ASN CB . 50734 2 123 . 2 . 1 55 55 ASN N N 15 130.752 0.084 . 1 . . 77 . . 55 ASN N . 50734 2 124 . 2 . 1 55 55 ASN ND2 N 15 109.468 0.095 . 1 . . 162 . . 55 ASN ND2 . 50734 2 125 . 2 . 1 56 56 GLY H H 1 9.066 0.025 . 1 . . 585 . . 56 GLY H . 50734 2 126 . 2 . 1 56 56 GLY C C 13 173.114 . . 1 . . 587 . . 56 GLY C . 50734 2 127 . 2 . 1 56 56 GLY N N 15 103.340 0.073 . 1 . . 584 . . 56 GLY N . 50734 2 128 . 2 . 1 81 81 LYS HA H 1 4.251 . . 1 . . 957 . . 81 LYS HA . 50734 2 129 . 2 . 1 81 81 LYS HB2 H 1 2.215 . . 1 . . 955 . . 81 LYS HB2 . 50734 2 130 . 2 . 1 81 81 LYS HB3 H 1 2.215 . . 1 . . 956 . . 81 LYS HB3 . 50734 2 131 . 2 . 1 81 81 LYS C C 13 179.847 . . 1 . . 636 . . 81 LYS C . 50734 2 132 . 2 . 1 81 81 LYS CA C 13 57.367 0.064 . 1 . . 638 . . 81 LYS CA . 50734 2 133 . 2 . 1 81 81 LYS CB C 13 31.571 . . 1 . . 640 . . 81 LYS CB . 50734 2 134 . 2 . 1 82 82 ILE H H 1 8.295 0.012 . 1 . . 526 . . 82 ILE H . 50734 2 135 . 2 . 1 82 82 ILE HA H 1 3.431 0.006 . 1 . . 958 . . 82 ILE HA . 50734 2 136 . 2 . 1 82 82 ILE HB H 1 1.902 0.007 . 1 . . 959 . . 82 ILE HB . 50734 2 137 . 2 . 1 82 82 ILE C C 13 177.187 0.01 . 1 . . 637 . . 82 ILE C . 50734 2 138 . 2 . 1 82 82 ILE CA C 13 66.144 0.024 . 1 . . 525 . . 82 ILE CA . 50734 2 139 . 2 . 1 82 82 ILE CB C 13 37.568 0.055 . 1 . . 639 . . 82 ILE CB . 50734 2 140 . 2 . 1 82 82 ILE N N 15 122.026 0.067 . 1 . . 527 . . 82 ILE N . 50734 2 141 . 2 . 1 83 83 GLY H H 1 9.026 0.016 . 1 . . 169 . . 83 GLY H . 50734 2 142 . 2 . 1 83 83 GLY HA2 H 1 3.637 0.01 . 2 . . 960 . . 83 GLY HA2 . 50734 2 143 . 2 . 1 83 83 GLY HA3 H 1 4.156 0.027 . 2 . . 961 . . 83 GLY HA3 . 50734 2 144 . 2 . 1 83 83 GLY C C 13 177.135 0.057 . 1 . . 523 . . 83 GLY C . 50734 2 145 . 2 . 1 83 83 GLY CA C 13 47.314 0.051 . 1 . . 288 . . 83 GLY CA . 50734 2 146 . 2 . 1 83 83 GLY N N 15 107.066 0.084 . 1 . . 170 . . 83 GLY N . 50734 2 147 . 2 . 1 84 84 GLU H H 1 7.996 0.011 . 1 . . 151 . . 84 GLU H . 50734 2 148 . 2 . 1 84 84 GLU HA H 1 4.068 0.013 . 1 . . 969 . . 84 GLU HA . 50734 2 149 . 2 . 1 84 84 GLU HB2 H 1 2.174 0.022 . 1 . . 965 . . 84 GLU HB2 . 50734 2 150 . 2 . 1 84 84 GLU HB3 H 1 2.174 0.022 . 1 . . 966 . . 84 GLU HB3 . 50734 2 151 . 2 . 1 84 84 GLU C C 13 178.833 0.018 . 1 . . 513 . . 84 GLU C . 50734 2 152 . 2 . 1 84 84 GLU CA C 13 59.223 0.041 . 1 . . 644 . . 84 GLU CA . 50734 2 153 . 2 . 1 84 84 GLU CB C 13 29.900 0.071 . 1 . . 520 . . 84 GLU CB . 50734 2 154 . 2 . 1 84 84 GLU N N 15 121.001 0.051 . 1 . . 152 . . 84 GLU N . 50734 2 155 . 2 . 1 85 85 ALA H H 1 7.591 0.002 . 1 . . 387 . . 85 ALA H . 50734 2 156 . 2 . 1 85 85 ALA HA H 1 4.122 0.013 . 1 . . 972 . . 85 ALA HA . 50734 2 157 . 2 . 1 85 85 ALA HB1 H 1 1.484 0.023 . 1 . . 973 . . 85 ALA HB1 . 50734 2 158 . 2 . 1 85 85 ALA HB2 H 1 1.484 0.023 . 1 . . 973 . . 85 ALA HB2 . 50734 2 159 . 2 . 1 85 85 ALA HB3 H 1 1.484 0.023 . 1 . . 973 . . 85 ALA HB3 . 50734 2 160 . 2 . 1 85 85 ALA C C 13 180.850 0.015 . 1 . . 511 . . 85 ALA C . 50734 2 161 . 2 . 1 85 85 ALA CA C 13 54.810 0.077 . 1 . . 516 . . 85 ALA CA . 50734 2 162 . 2 . 1 85 85 ALA CB C 13 18.551 0.073 . 1 . . 245 . . 85 ALA CB . 50734 2 163 . 2 . 1 85 85 ALA N N 15 122.156 0.051 . 1 . . 386 . . 85 ALA N . 50734 2 164 . 2 . 1 86 86 LEU H H 1 8.493 0.022 . 1 . . 175 . . 86 LEU H . 50734 2 165 . 2 . 1 86 86 LEU HA H 1 4.277 0.012 . 1 . . 982 . . 86 LEU HA . 50734 2 166 . 2 . 1 86 86 LEU HB2 H 1 1.828 . . 2 . . 976 . . 86 LEU HB2 . 50734 2 167 . 2 . 1 86 86 LEU HB3 H 1 1.378 . . 2 . . 977 . . 86 LEU HB3 . 50734 2 168 . 2 . 1 86 86 LEU C C 13 178.247 0.011 . 1 . . 512 . . 86 LEU C . 50734 2 169 . 2 . 1 86 86 LEU CA C 13 57.001 0.071 . 1 . . 515 . . 86 LEU CA . 50734 2 170 . 2 . 1 86 86 LEU CB C 13 42.439 0.072 . 1 . . 244 . . 86 LEU CB . 50734 2 171 . 2 . 1 86 86 LEU N N 15 119.805 0.116 . 1 . . 176 . . 86 LEU N . 50734 2 172 . 2 . 1 87 87 ALA H H 1 7.239 0.004 . 1 . . 202 . . 87 ALA H . 50734 2 173 . 2 . 1 87 87 ALA HA H 1 4.320 0.012 . 1 . . 838 . . 87 ALA HA . 50734 2 174 . 2 . 1 87 87 ALA HB1 H 1 1.499 0.009 . 1 . . 842 . . 87 ALA HB1 . 50734 2 175 . 2 . 1 87 87 ALA HB2 H 1 1.499 0.009 . 1 . . 842 . . 87 ALA HB2 . 50734 2 176 . 2 . 1 87 87 ALA HB3 H 1 1.499 0.009 . 1 . . 842 . . 87 ALA HB3 . 50734 2 177 . 2 . 1 87 87 ALA C C 13 177.581 0.012 . 1 . . 407 . . 87 ALA C . 50734 2 178 . 2 . 1 87 87 ALA CA C 13 52.625 0.045 . 1 . . 408 . . 87 ALA CA . 50734 2 179 . 2 . 1 87 87 ALA CB C 13 18.948 0.018 . 1 . . 285 . . 87 ALA CB . 50734 2 180 . 2 . 1 87 87 ALA N N 15 119.159 0.063 . 1 . . 203 . . 87 ALA N . 50734 2 181 . 2 . 1 88 88 LYS H H 1 7.133 0.004 . 1 . . 78 . . 88 LYS H . 50734 2 182 . 2 . 1 88 88 LYS HA H 1 4.047 0.019 . 1 . . 840 . . 88 LYS HA . 50734 2 183 . 2 . 1 88 88 LYS HB2 H 1 1.851 0.004 . 1 . . 846 . . 88 LYS HB2 . 50734 2 184 . 2 . 1 88 88 LYS HB3 H 1 1.851 0.004 . 1 . . 847 . . 88 LYS HB3 . 50734 2 185 . 2 . 1 88 88 LYS C C 13 181.828 . . 1 . . 410 . . 88 LYS C . 50734 2 186 . 2 . 1 88 88 LYS CA C 13 58.960 0.052 . 1 . . 409 . . 88 LYS CA . 50734 2 187 . 2 . 1 88 88 LYS CB C 13 33.204 . . 1 . . 221 . . 88 LYS CB . 50734 2 188 . 2 . 1 88 88 LYS N N 15 123.682 0.036 . 1 . . 79 . . 88 LYS N . 50734 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 50734 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'oxidized SelW1 chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 50734 3 2 '3D HNCO' . . . 50734 3 3 '3D HNCA' . . . 50734 3 4 '3D HBHA(CO)NH' . . . 50734 3 5 '3D HN(CO)CA' . . . 50734 3 6 '3D HN(CA)CO' . . . 50734 3 7 '3D HCCH-TOCSY' . . . 50734 3 8 '3D HCCH-COSY' . . . 50734 3 9 '3D 1H-15N TOCSY' . . . 50734 3 10 '3D 1H-15N NOESY' . . . 50734 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 1 $software_1 . . 50734 3 2 $software_2 . . 50734 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 . 3 . 1 3 3 PRO HA H 1 4.762 0.007 . 1 . . 935 . . 3 PRO HA . 50734 3 2 . 3 . 1 3 3 PRO HB2 H 1 2.268 . . 2 . . 949 . . 3 PRO HB2 . 50734 3 3 . 3 . 1 3 3 PRO HB3 H 1 1.801 . . 2 . . 950 . . 3 PRO HB3 . 50734 3 4 . 3 . 1 3 3 PRO C C 13 176.556 0.012 . 1 . . 625 . . 3 PRO C . 50734 3 5 . 3 . 1 3 3 PRO CA C 13 62.205 0.038 . 1 . . 626 . . 3 PRO CA . 50734 3 6 . 3 . 1 3 3 PRO CB C 13 31.573 0.0 . 1 . . 627 . . 3 PRO CB . 50734 3 7 . 3 . 1 4 4 VAL H H 1 8.247 0.008 . 1 . . 530 . . 4 VAL H . 50734 3 8 . 3 . 1 4 4 VAL HA H 1 4.292 0.008 . 1 . . 933 . . 4 VAL HA . 50734 3 9 . 3 . 1 4 4 VAL HB H 1 1.719 0.003 . 1 . . 945 . . 4 VAL HB . 50734 3 10 . 3 . 1 4 4 VAL HG11 H 1 0.770 . . 1 . . 951 . . 4 VAL HG11 . 50734 3 11 . 3 . 1 4 4 VAL HG12 H 1 0.770 . . 1 . . 951 . . 4 VAL HG12 . 50734 3 12 . 3 . 1 4 4 VAL HG13 H 1 0.770 . . 1 . . 951 . . 4 VAL HG13 . 50734 3 13 . 3 . 1 4 4 VAL HG21 H 1 0.770 . . 1 . . 952 . . 4 VAL HG21 . 50734 3 14 . 3 . 1 4 4 VAL HG22 H 1 0.770 . . 1 . . 952 . . 4 VAL HG22 . 50734 3 15 . 3 . 1 4 4 VAL HG23 H 1 0.770 . . 1 . . 952 . . 4 VAL HG23 . 50734 3 16 . 3 . 1 4 4 VAL C C 13 174.203 0.036 . 1 . . 618 . . 4 VAL C . 50734 3 17 . 3 . 1 4 4 VAL CA C 13 61.841 0.046 . 1 . . 623 . . 4 VAL CA . 50734 3 18 . 3 . 1 4 4 VAL CB C 13 33.750 0.012 . 1 . . 624 . . 4 VAL CB . 50734 3 19 . 3 . 1 4 4 VAL N N 15 122.078 0.048 . 1 . . 531 . . 4 VAL N . 50734 3 20 . 3 . 1 5 5 GLN H H 1 8.678 0.008 . 1 . . 614 . . 5 GLN H . 50734 3 21 . 3 . 1 5 5 GLN HA H 1 4.821 0.009 . 1 . . 932 . . 5 GLN HA . 50734 3 22 . 3 . 1 5 5 GLN HB2 H 1 2.137 0.029 . 1 . . 946 . . 5 GLN HB2 . 50734 3 23 . 3 . 1 5 5 GLN HB3 H 1 2.137 0.029 . 1 . . 947 . . 5 GLN HB3 . 50734 3 24 . 3 . 1 5 5 GLN HE21 H 1 7.298 0.019 . 1 . . 697 . . 5 GLN HE21 . 50734 3 25 . 3 . 1 5 5 GLN HE22 H 1 6.719 0.028 . 1 . . 699 . . 5 GLN HE22 . 50734 3 26 . 3 . 1 5 5 GLN C C 13 175.175 0.008 . 1 . . 612 . . 5 GLN C . 50734 3 27 . 3 . 1 5 5 GLN CA C 13 54.532 0.019 . 1 . . 616 . . 5 GLN CA . 50734 3 28 . 3 . 1 5 5 GLN CB C 13 29.951 0.073 . 1 . . 622 . . 5 GLN CB . 50734 3 29 . 3 . 1 5 5 GLN CG C 13 33.609 0.032 . 1 . . 695 . . 5 GLN CG . 50734 3 30 . 3 . 1 5 5 GLN CD C 13 179.544 0.005 . 1 . . 698 . . 5 GLN CD . 50734 3 31 . 3 . 1 5 5 GLN N N 15 126.750 0.024 . 1 . . 615 . . 5 GLN N . 50734 3 32 . 3 . 1 5 5 GLN NE2 N 15 110.891 0.273 . 1 . . 696 . . 5 GLN NE2 . 50734 3 33 . 3 . 1 6 6 VAL H H 1 8.936 0.012 . 1 . . 608 . . 6 VAL H . 50734 3 34 . 3 . 1 6 6 VAL HA H 1 4.877 . . 1 . . 948 . . 6 VAL HA . 50734 3 35 . 3 . 1 6 6 VAL HB H 1 1.743 . . 1 . . 930 . . 6 VAL HB . 50734 3 36 . 3 . 1 6 6 VAL HG11 H 1 0.934 . . 2 . . 928 . . 6 VAL HG11 . 50734 3 37 . 3 . 1 6 6 VAL HG12 H 1 0.934 . . 2 . . 928 . . 6 VAL HG12 . 50734 3 38 . 3 . 1 6 6 VAL HG13 H 1 0.934 . . 2 . . 928 . . 6 VAL HG13 . 50734 3 39 . 3 . 1 6 6 VAL HG21 H 1 0.672 . . 2 . . 929 . . 6 VAL HG21 . 50734 3 40 . 3 . 1 6 6 VAL HG22 H 1 0.672 . . 2 . . 929 . . 6 VAL HG22 . 50734 3 41 . 3 . 1 6 6 VAL HG23 H 1 0.672 . . 2 . . 929 . . 6 VAL HG23 . 50734 3 42 . 3 . 1 6 6 VAL C C 13 173.708 . . 1 . . 613 . . 6 VAL C . 50734 3 43 . 3 . 1 6 6 VAL CA C 13 61.558 . . 1 . . 611 . . 6 VAL CA . 50734 3 44 . 3 . 1 6 6 VAL CB C 13 32.623 . . 1 . . 610 . . 6 VAL CB . 50734 3 45 . 3 . 1 6 6 VAL N N 15 129.053 0.052 . 1 . . 609 . . 6 VAL N . 50734 3 46 . 3 . 1 30 30 LYS HA H 1 3.801 . . 1 . . 903 . . 30 LYS HA . 50734 3 47 . 3 . 1 30 30 LYS HB2 H 1 1.186 0.0 . 2 . . 910 . . 30 LYS HB2 . 50734 3 48 . 3 . 1 30 30 LYS HB3 H 1 0.959 . . 2 . . 912 . . 30 LYS HB3 . 50734 3 49 . 3 . 1 31 31 PHE H H 1 7.682 0.005 . 1 . . 651 . . 31 PHE H . 50734 3 50 . 3 . 1 31 31 PHE HA H 1 4.991 . . 1 . . 900 . . 31 PHE HA . 50734 3 51 . 3 . 1 31 31 PHE HB2 H 1 2.861 . . 1 . . 908 . . 31 PHE HB2 . 50734 3 52 . 3 . 1 31 31 PHE HB3 H 1 2.861 . . 1 . . 909 . . 31 PHE HB3 . 50734 3 53 . 3 . 1 31 31 PHE C C 13 173.255 . . 1 . . 649 . . 31 PHE C . 50734 3 54 . 3 . 1 31 31 PHE N N 15 115.853 0.024 . 1 . . 650 . . 31 PHE N . 50734 3 55 . 3 . 1 32 32 PRO HA H 1 4.628 . . 1 . . 894 . . 32 PRO HA . 50734 3 56 . 3 . 1 32 32 PRO HB2 H 1 1.948 0.01 . 2 . . 895 . . 32 PRO HB2 . 50734 3 57 . 3 . 1 32 32 PRO HB3 H 1 2.321 . . 2 . . 897 . . 32 PRO HB3 . 50734 3 58 . 3 . 1 32 32 PRO C C 13 178.290 0.033 . 1 . . 577 . . 32 PRO C . 50734 3 59 . 3 . 1 32 32 PRO CA C 13 64.957 0.044 . 1 . . 580 . . 32 PRO CA . 50734 3 60 . 3 . 1 32 32 PRO CB C 13 31.695 0.043 . 1 . . 582 . . 32 PRO CB . 50734 3 61 . 3 . 1 33 33 ASN H H 1 8.795 0.025 . 1 . . 576 . . 33 ASN H . 50734 3 62 . 3 . 1 33 33 ASN HA H 1 4.832 0.016 . 1 . . 891 . . 33 ASN HA . 50734 3 63 . 3 . 1 33 33 ASN HB2 H 1 2.780 0.021 . 2 . . 885 . . 33 ASN HB2 . 50734 3 64 . 3 . 1 33 33 ASN HB3 H 1 3.009 0.015 . 2 . . 886 . . 33 ASN HB3 . 50734 3 65 . 3 . 1 33 33 ASN C C 13 174.418 0.017 . 1 . . 568 . . 33 ASN C . 50734 3 66 . 3 . 1 33 33 ASN CA C 13 53.149 0.046 . 1 . . 570 . . 33 ASN CA . 50734 3 67 . 3 . 1 33 33 ASN CB C 13 38.963 . . 1 . . 567 . . 33 ASN CB . 50734 3 68 . 3 . 1 33 33 ASN N N 15 115.521 0.061 . 1 . . 575 . . 33 ASN N . 50734 3 69 . 3 . 1 34 34 ALA H H 1 7.328 0.006 . 1 . . 391 . . 34 ALA H . 50734 3 70 . 3 . 1 34 34 ALA HA H 1 4.500 0.006 . 1 . . 880 . . 34 ALA HA . 50734 3 71 . 3 . 1 34 34 ALA HB1 H 1 1.435 0.0 . 1 . . 877 . . 34 ALA HB1 . 50734 3 72 . 3 . 1 34 34 ALA HB2 H 1 1.435 0.0 . 1 . . 877 . . 34 ALA HB2 . 50734 3 73 . 3 . 1 34 34 ALA HB3 H 1 1.435 0.0 . 1 . . 877 . . 34 ALA HB3 . 50734 3 74 . 3 . 1 34 34 ALA C C 13 177.112 0.017 . 1 . . 558 . . 34 ALA C . 50734 3 75 . 3 . 1 34 34 ALA CA C 13 51.354 0.055 . 1 . . 560 . . 34 ALA CA . 50734 3 76 . 3 . 1 34 34 ALA CB C 13 22.175 0.074 . 1 . . 559 . . 34 ALA CB . 50734 3 77 . 3 . 1 34 34 ALA N N 15 122.319 0.054 . 1 . . 390 . . 34 ALA N . 50734 3 78 . 3 . 1 35 35 ASP H H 1 8.670 0.025 . 1 . . 136 . . 35 ASP H . 50734 3 79 . 3 . 1 35 35 ASP HA H 1 4.721 0.008 . 1 . . 855 . . 35 ASP HA . 50734 3 80 . 3 . 1 35 35 ASP HB2 H 1 2.485 0.004 . 2 . . 871 . . 35 ASP HB2 . 50734 3 81 . 3 . 1 35 35 ASP HB3 H 1 2.883 0.012 . 2 . . 872 . . 35 ASP HB3 . 50734 3 82 . 3 . 1 35 35 ASP C C 13 173.622 0.022 . 1 . . 551 . . 35 ASP C . 50734 3 83 . 3 . 1 35 35 ASP CA C 13 53.564 0.076 . 1 . . 550 . . 35 ASP CA . 50734 3 84 . 3 . 1 35 35 ASP CB C 13 39.417 0.047 . 1 . . 261 . . 35 ASP CB . 50734 3 85 . 3 . 1 35 35 ASP N N 15 123.011 0.049 . 1 . . 137 . . 35 ASP N . 50734 3 86 . 3 . 1 36 36 ILE H H 1 7.463 0.007 . 1 . . 50 . . 36 ILE H . 50734 3 87 . 3 . 1 36 36 ILE HA H 1 4.576 0.006 . 1 . . 852 . . 36 ILE HA . 50734 3 88 . 3 . 1 36 36 ILE HB H 1 1.447 0.018 . 1 . . 867 . . 36 ILE HB . 50734 3 89 . 3 . 1 36 36 ILE C C 13 175.134 0.015 . 1 . . 414 . . 36 ILE C . 50734 3 90 . 3 . 1 36 36 ILE CA C 13 59.395 0.037 . 1 . . 413 . . 36 ILE CA . 50734 3 91 . 3 . 1 36 36 ILE CB C 13 40.449 0.085 . 1 . . 552 . . 36 ILE CB . 50734 3 92 . 3 . 1 36 36 ILE N N 15 124.267 0.039 . 1 . . 51 . . 36 ILE N . 50734 3 93 . 3 . 1 37 37 LYS H H 1 8.999 0.009 . 1 . . 72 . . 37 LYS H . 50734 3 94 . 3 . 1 37 37 LYS HA H 1 4.687 0.01 . 1 . . 849 . . 37 LYS HA . 50734 3 95 . 3 . 1 37 37 LYS HB2 H 1 1.683 0.005 . 1 . . 865 . . 37 LYS HB2 . 50734 3 96 . 3 . 1 37 37 LYS HB3 H 1 1.683 0.005 . 1 . . 866 . . 37 LYS HB3 . 50734 3 97 . 3 . 1 37 37 LYS C C 13 174.803 0.018 . 1 . . 544 . . 37 LYS C . 50734 3 98 . 3 . 1 37 37 LYS CA C 13 54.259 0.045 . 1 . . 543 . . 37 LYS CA . 50734 3 99 . 3 . 1 37 37 LYS CB C 13 34.117 0.042 . 1 . . 542 . . 37 LYS CB . 50734 3 100 . 3 . 1 37 37 LYS N N 15 127.964 0.053 . 1 . . 73 . . 37 LYS N . 50734 3 101 . 3 . 1 38 38 PHE H H 1 8.970 0.027 . 1 . . 44 . . 38 PHE H . 50734 3 102 . 3 . 1 38 38 PHE HA H 1 5.664 . . 1 . . 848 . . 38 PHE HA . 50734 3 103 . 3 . 1 38 38 PHE HB2 H 1 2.965 . . 2 . . 858 . . 38 PHE HB2 . 50734 3 104 . 3 . 1 38 38 PHE HB3 H 1 3.519 . . 2 . . 861 . . 38 PHE HB3 . 50734 3 105 . 3 . 1 38 38 PHE C C 13 176.589 . . 1 . . 539 . . 38 PHE C . 50734 3 106 . 3 . 1 38 38 PHE CA C 13 57.781 . . 1 . . 546 . . 38 PHE CA . 50734 3 107 . 3 . 1 38 38 PHE CB C 13 41.400 . . 1 . . 540 . . 38 PHE CB . 50734 3 108 . 3 . 1 38 38 PHE N N 15 123.717 0.048 . 1 . . 45 . . 38 PHE N . 50734 3 109 . 3 . 1 53 53 GLU HB2 H 1 2.239 . . 2 . . 990 . . 53 GLU HB2 . 50734 3 110 . 3 . 1 53 53 GLU HB3 H 1 1.634 . . 2 . . 991 . . 53 GLU HB3 . 50734 3 111 . 3 . 1 53 53 GLU C C 13 176.307 0.013 . 1 . . 596 . . 53 GLU C . 50734 3 112 . 3 . 1 54 54 VAL H H 1 8.794 0.003 . 1 . . 594 . . 54 VAL H . 50734 3 113 . 3 . 1 54 54 VAL HA H 1 4.775 . . 1 . . 915 . . 54 VAL HA . 50734 3 114 . 3 . 1 54 54 VAL HB H 1 1.967 0.012 . 1 . . 914 . . 54 VAL HB . 50734 3 115 . 3 . 1 54 54 VAL HG11 H 1 0.668 0.003 . 2 . . 986 . . 54 VAL HG11 . 50734 3 116 . 3 . 1 54 54 VAL HG12 H 1 0.668 0.003 . 2 . . 986 . . 54 VAL HG12 . 50734 3 117 . 3 . 1 54 54 VAL HG13 H 1 0.668 0.003 . 2 . . 986 . . 54 VAL HG13 . 50734 3 118 . 3 . 1 54 54 VAL HG21 H 1 0.908 . . 2 . . 988 . . 54 VAL HG21 . 50734 3 119 . 3 . 1 54 54 VAL HG22 H 1 0.908 . . 2 . . 988 . . 54 VAL HG22 . 50734 3 120 . 3 . 1 54 54 VAL HG23 H 1 0.908 . . 2 . . 988 . . 54 VAL HG23 . 50734 3 121 . 3 . 1 54 54 VAL C C 13 176.327 0.027 . 1 . . 589 . . 54 VAL C . 50734 3 122 . 3 . 1 54 54 VAL CA C 13 61.020 0.032 . 1 . . 592 . . 54 VAL CA . 50734 3 123 . 3 . 1 54 54 VAL CB C 13 33.513 0.055 . 1 . . 281 . . 54 VAL CB . 50734 3 124 . 3 . 1 54 54 VAL N N 15 120.831 0.068 . 1 . . 595 . . 54 VAL N . 50734 3 125 . 3 . 1 55 55 ASN H H 1 10.077 0.015 . 1 . . 48 . . 55 ASN H . 50734 3 126 . 3 . 1 55 55 ASN HA H 1 4.510 0.011 . 1 . . 491 . . 55 ASN HA . 50734 3 127 . 3 . 1 55 55 ASN HB2 H 1 2.834 0.012 . 2 . . 489 . . 55 ASN HB2 . 50734 3 128 . 3 . 1 55 55 ASN HB3 H 1 3.284 0.017 . 2 . . 490 . . 55 ASN HB3 . 50734 3 129 . 3 . 1 55 55 ASN HD21 H 1 7.950 0.047 . 1 . . 66 . . 55 ASN HD21 . 50734 3 130 . 3 . 1 55 55 ASN HD22 H 1 6.863 0.056 . 1 . . 191 . . 55 ASN HD22 . 50734 3 131 . 3 . 1 55 55 ASN C C 13 175.753 0.016 . 1 . . 498 . . 55 ASN C . 50734 3 132 . 3 . 1 55 55 ASN CA C 13 53.838 0.067 . 1 . . 500 . . 55 ASN CA . 50734 3 133 . 3 . 1 55 55 ASN CB C 13 36.724 0.042 . 1 . . 280 . . 55 ASN CB . 50734 3 134 . 3 . 1 55 55 ASN N N 15 130.420 0.078 . 1 . . 49 . . 55 ASN N . 50734 3 135 . 3 . 1 55 55 ASN ND2 N 15 111.064 0.199 . 1 . . 67 . . 55 ASN ND2 . 50734 3 136 . 3 . 1 56 56 GLY H H 1 9.144 0.025 . 1 . . 192 . . 56 GLY H . 50734 3 137 . 3 . 1 56 56 GLY HA2 H 1 3.698 0.003 . 2 . . 492 . . 56 GLY HA2 . 50734 3 138 . 3 . 1 56 56 GLY HA3 H 1 4.082 0.003 . 2 . . 493 . . 56 GLY HA3 . 50734 3 139 . 3 . 1 56 56 GLY C C 13 173.102 . . 1 . . 293 . . 56 GLY C . 50734 3 140 . 3 . 1 56 56 GLY CA C 13 45.478 0.044 . 1 . . 292 . . 56 GLY CA . 50734 3 141 . 3 . 1 56 56 GLY N N 15 103.549 0.072 . 1 . . 193 . . 56 GLY N . 50734 3 142 . 3 . 1 83 83 GLY HA2 H 1 3.615 0.009 . 2 . . 962 . . 83 GLY HA2 . 50734 3 143 . 3 . 1 83 83 GLY HA3 H 1 4.137 0.003 . 2 . . 1001 . . 83 GLY HA3 . 50734 3 144 . 3 . 1 83 83 GLY C C 13 177.061 . . 1 . . 642 . . 83 GLY C . 50734 3 145 . 3 . 1 83 83 GLY CA C 13 47.328 0.047 . 1 . . 641 . . 83 GLY CA . 50734 3 146 . 3 . 1 84 84 GLU H H 1 8.036 0.011 . 1 . . 141 . . 84 GLU H . 50734 3 147 . 3 . 1 84 84 GLU HA H 1 4.056 . . 1 . . 971 . . 84 GLU HA . 50734 3 148 . 3 . 1 84 84 GLU HB2 H 1 2.166 0.0 . 1 . . 967 . . 84 GLU HB2 . 50734 3 149 . 3 . 1 84 84 GLU HB3 H 1 2.166 0.0 . 1 . . 968 . . 84 GLU HB3 . 50734 3 150 . 3 . 1 84 84 GLU C C 13 178.864 0.042 . 1 . . 518 . . 84 GLU C . 50734 3 151 . 3 . 1 84 84 GLU CA C 13 59.236 0.075 . 1 . . 519 . . 84 GLU CA . 50734 3 152 . 3 . 1 84 84 GLU CB C 13 29.849 0.073 . 1 . . 643 . . 84 GLU CB . 50734 3 153 . 3 . 1 84 84 GLU N N 15 121.311 0.055 . 1 . . 142 . . 84 GLU N . 50734 3 154 . 3 . 1 85 85 ALA H H 1 7.668 0.004 . 1 . . 84 . . 85 ALA H . 50734 3 155 . 3 . 1 85 85 ALA HA H 1 4.133 0.007 . 1 . . 802 . . 85 ALA HA . 50734 3 156 . 3 . 1 85 85 ALA HB1 H 1 1.493 0.012 . 1 . . 801 . . 85 ALA HB1 . 50734 3 157 . 3 . 1 85 85 ALA HB2 H 1 1.493 0.012 . 1 . . 801 . . 85 ALA HB2 . 50734 3 158 . 3 . 1 85 85 ALA HB3 H 1 1.493 0.012 . 1 . . 801 . . 85 ALA HB3 . 50734 3 159 . 3 . 1 85 85 ALA C C 13 180.393 0.009 . 1 . . 507 . . 85 ALA C . 50734 3 160 . 3 . 1 85 85 ALA CA C 13 54.962 0.028 . 1 . . 437 . . 85 ALA CA . 50734 3 161 . 3 . 1 85 85 ALA CB C 13 18.417 0.086 . 1 . . 426 . . 85 ALA CB . 50734 3 162 . 3 . 1 85 85 ALA N N 15 122.211 0.073 . 1 . . 85 . . 85 ALA N . 50734 3 163 . 3 . 1 86 86 LEU H H 1 8.409 0.016 . 1 . . 425 . . 86 LEU H . 50734 3 164 . 3 . 1 86 86 LEU HA H 1 4.086 0.007 . 1 . . 981 . . 86 LEU HA . 50734 3 165 . 3 . 1 86 86 LEU HB2 H 1 1.845 0.006 . 2 . . 978 . . 86 LEU HB2 . 50734 3 166 . 3 . 1 86 86 LEU HB3 H 1 1.460 . . 2 . . 979 . . 86 LEU HB3 . 50734 3 167 . 3 . 1 86 86 LEU C C 13 178.347 0.023 . 1 . . 427 . . 86 LEU C . 50734 3 168 . 3 . 1 86 86 LEU CA C 13 57.239 0.025 . 1 . . 517 . . 86 LEU CA . 50734 3 169 . 3 . 1 86 86 LEU CB C 13 42.254 0.092 . 1 . . 238 . . 86 LEU CB . 50734 3 170 . 3 . 1 86 86 LEU N N 15 119.112 0.082 . 1 . . 424 . . 86 LEU N . 50734 3 171 . 3 . 1 87 87 ALA H H 1 7.395 0.004 . 1 . . 189 . . 87 ALA H . 50734 3 172 . 3 . 1 87 87 ALA HA H 1 4.283 0.011 . 1 . . 839 . . 87 ALA HA . 50734 3 173 . 3 . 1 87 87 ALA HB1 H 1 1.486 0.014 . 1 . . 843 . . 87 ALA HB1 . 50734 3 174 . 3 . 1 87 87 ALA HB2 H 1 1.486 0.014 . 1 . . 843 . . 87 ALA HB2 . 50734 3 175 . 3 . 1 87 87 ALA HB3 H 1 1.486 0.014 . 1 . . 843 . . 87 ALA HB3 . 50734 3 176 . 3 . 1 87 87 ALA C C 13 177.828 0.018 . 1 . . 510 . . 87 ALA C . 50734 3 177 . 3 . 1 87 87 ALA CA C 13 52.821 0.068 . 1 . . 508 . . 87 ALA CA . 50734 3 178 . 3 . 1 87 87 ALA CB C 13 19.284 0.03 . 1 . . 230 . . 87 ALA CB . 50734 3 179 . 3 . 1 87 87 ALA N N 15 119.549 0.06 . 1 . . 190 . . 87 ALA N . 50734 3 180 . 3 . 1 88 88 LYS H H 1 7.226 0.005 . 1 . . 98 . . 88 LYS H . 50734 3 181 . 3 . 1 88 88 LYS HA H 1 4.005 0.02 . 1 . . 841 . . 88 LYS HA . 50734 3 182 . 3 . 1 88 88 LYS HB2 H 1 1.859 0.003 . 1 . . 844 . . 88 LYS HB2 . 50734 3 183 . 3 . 1 88 88 LYS HB3 H 1 1.859 0.003 . 1 . . 845 . . 88 LYS HB3 . 50734 3 184 . 3 . 1 88 88 LYS C C 13 181.843 . . 1 . . 509 . . 88 LYS C . 50734 3 185 . 3 . 1 88 88 LYS CA C 13 59.430 0.033 . 1 . . 713 . . 88 LYS CA . 50734 3 186 . 3 . 1 88 88 LYS CB C 13 33.308 . . 1 . . 225 . . 88 LYS CB . 50734 3 187 . 3 . 1 88 88 LYS N N 15 123.654 0.041 . 1 . . 99 . . 88 LYS N . 50734 3 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 50734 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name . _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details ; The pulse sequences used are those described in: Lakomek et al. (2012), J. Biomol. NMR, 53, 209-21. ; _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 11 '15N-(1H) NOE' 1 $sample_1 . 50734 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 15 15 GLY H H 1 . 1 1 15 15 GLY N N 15 0.744449403740 0.2406164028250 1001 1001 . . . . . . . . 50734 1 2 . 1 1 59 59 VAL H H 1 . 1 1 59 59 VAL N N 15 0.779084372039 0.0404025306728 1001 1001 . . . . . . . . 50734 1 3 . 1 1 76 76 GLU H H 1 . 1 1 76 76 GLU N N 15 0.768444761671 0.0238678012619 1001 1001 . . . . . . . . 50734 1 4 . 1 1 8 8 VAL H H 1 . 1 1 8 8 VAL N N 15 0.765372522954 0.0307649523418 1001 1001 . . . . . . . . 50734 1 5 . 1 1 25 25 ASN H H 1 . 1 1 25 25 ASN N N 15 0.741733548944 0.0259772907703 1001 1001 . . . . . . . . 50734 1 6 . 2 1 56 56 GLY N N 1 . 2 1 56 56 GLY H H 15 0.685291447342 0.0987159472855 1001 1001 . . . . . . . . 50734 1 7 . 3 1 36 36 ILE H H 1 . 3 1 36 36 ILE N N 15 0.696725612237 0.0748135058515 1001 1001 . . . . . . . . 50734 1 8 . 1 1 87 87 ALA H H 1 . 1 1 87 87 ALA N N 15 0.722009966371 0.0499073614096 1001 1001 . . . . . . . . 50734 1 9 . 1 1 64 64 ASN H H 1 . 1 1 64 64 ASN N N 15 0.758086711198 0.0335938371551 1001 1001 . . . . . . . . 50734 1 10 . 2 1 5 5 GLN H H 1 . 2 1 5 5 GLN N N 15 0.770623149332 0.1441700948040 1001 1001 . . . . . . . . 50734 1 11 . 1 1 61 61 SER H H 1 . 1 1 61 61 SER N N 15 0.792092495289 0.0416961433470 1001 1001 . . . . . . . . 50734 1 12 . 1 1 75 75 VAL H H 1 . 1 1 75 75 VAL N N 15 0.697284904803 0.0231169541817 1001 1001 . . . . . . . . 50734 1 13 . 1 1 74 74 LYS H H 1 . 1 1 74 74 LYS N N 15 0.763477469005 0.0306322751399 1001 1001 . . . . . . . . 50734 1 14 . 2 1 54 54 VAL N N 1 . 2 1 54 54 VAL H H 15 0.769613539840 0.1148142718080 1001 1001 . . . . . . . . 50734 1 15 . 1 1 57 57 GLU H H 1 . 1 1 57 57 GLU N N 15 0.733723396497 0.0209887189152 1001 1001 . . . . . . . . 50734 1 16 . 1 1 81 81 LYS H H 1 . 1 1 81 81 LYS N N 15 0.740682110136 0.0316880740555 1001 1001 . . . . . . . . 50734 1 17 . 2 1 84 84 GLU H H 1 . 2 1 84 84 GLU N N 15 0.788503360379 0.0475724145969 1001 1001 . . . . . . . . 50734 1 18 . 1 1 77 77 ARG H H 1 . 1 1 77 77 ARG N N 15 0.786419252641 0.0319256140718 1001 1001 . . . . . . . . 50734 1 19 . 1 1 65 65 GLY H H 1 . 1 1 65 65 GLY N N 15 0.752997083918 0.0314628814199 1001 1001 . . . . . . . . 50734 1 20 . 2 1 33 33 ASN H H 1 . 2 1 33 33 ASN N N 15 0.773734578227 0.2215225170300 1001 1001 . . . . . . . . 50734 1 21 . 1 1 66 66 GLY H H 1 . 1 1 66 66 GLY N N 15 0.757571694763 0.0292705302003 1001 1001 . . . . . . . . 50734 1 22 . 2 1 36 36 ILE H H 1 . 2 1 36 36 ILE N N 15 0.546592271408 0.0864774374964 1001 1001 . . . . . . . . 50734 1 23 . 2 1 82 82 ILE H H 1 . 2 1 82 82 ILE N N 15 0.713916856520 0.0987838926643 1001 1001 . . . . . . . . 50734 1 24 . 1 1 68 68 HIS H H 1 . 1 1 68 68 HIS N N 15 0.801744330285 0.0387408844719 1001 1001 . . . . . . . . 50734 1 25 . 1 1 23 23 LEU H H 1 . 1 1 23 23 LEU N N 15 0.739698338286 0.0245570661359 1001 1001 . . . . . . . . 50734 1 26 . 1 1 30 30 LYS H H 1 . 1 1 30 30 LYS N N 15 0.762402718821 0.0255948772602 1001 1001 . . . . . . . . 50734 1 27 . 1 1 41 41 GLU H H 1 . 1 1 41 41 GLU N N 15 0.790086381563 0.0298416267947 1001 1001 . . . . . . . . 50734 1 28 . 1 1 6 6 VAL H H 1 . 1 1 6 6 VAL N N 15 0.761575468564 0.0605467119888 1001 1001 . . . . . . . . 50734 1 29 . 1 1 42 42 ALA H H 1 . 1 1 42 42 ALA N N 15 0.746627772194 0.0677049619658 1001 1001 . . . . . . . . 50734 1 30 . 3 1 37 37 LYS H H 1 . 3 1 37 37 LYS N N 15 0.736848484848 0.1051005885300 1001 1001 . . . . . . . . 50734 1 31 . 1 1 62 62 LYS H H 1 . 1 1 62 62 LYS N N 15 0.816595655600 0.0567976528898 1001 1001 . . . . . . . . 50734 1 32 . 1 1 51 51 GLU H H 1 . 1 1 51 51 GLU N N 15 0.773044401781 0.0445899959819 1001 1001 . . . . . . . . 50734 1 33 . 1 1 35 35 ASP H H 1 . 1 1 35 35 ASP N N 15 0.700158325599 0.0568182615798 1001 1001 . . . . . . . . 50734 1 34 . 1 1 29 29 MET H H 1 . 1 1 29 29 MET N N 15 0.805064708227 0.0266528315040 1001 1001 . . . . . . . . 50734 1 35 . 1 1 38 38 PHE H H 1 . 1 1 38 38 PHE N N 15 0.725755995829 0.0595346383887 1001 1001 . . . . . . . . 50734 1 36 . 1 1 70 70 ASP H H 1 . 1 1 70 70 ASP N N 15 0.728238675746 0.0275731166706 1001 1001 . . . . . . . . 50734 1 37 . 3 1 6 6 VAL H H 1 . 3 1 6 6 VAL N N 15 0.771653918069 0.0370438281330 1001 1001 . . . . . . . . 50734 1 38 . 1 1 34 34 ALA H H 1 . 1 1 34 34 ALA N N 15 0.806727974298 0.0430313810566 1001 1001 . . . . . . . . 50734 1 39 . 1 1 17 17 GLY H H 1 . 1 1 17 17 GLY N N 15 0.230848197100 0.4182962423050 1001 1001 . . . . . . . . 50734 1 40 . 3 1 84 84 GLU H H 1 . 3 1 84 84 GLU N N 15 0.768468629802 0.0844905782902 1001 1001 . . . . . . . . 50734 1 41 . 2 1 4 4 VAL H H 1 . 2 1 4 4 VAL N N 15 0.630933820612 0.0995719398651 1001 1001 . . . . . . . . 50734 1 42 . 1 1 52 52 VAL H H 1 . 1 1 52 52 VAL N N 15 0.791228410446 0.0433404825504 1001 1001 . . . . . . . . 50734 1 43 . 1 1 78 78 ILE H H 1 . 1 1 78 78 ILE N N 15 0.737885513586 0.0241400128716 1001 1001 . . . . . . . . 50734 1 44 . 1 1 24 24 GLU H H 1 . 1 1 24 24 GLU N N 15 0.711262773889 0.0217382881515 1001 1001 . . . . . . . . 50734 1 45 . 1 1 10 10 TYR H H 1 . 1 1 10 10 TYR N N 15 0.747467069950 0.1654127075620 1001 1001 . . . . . . . . 50734 1 46 . 1 1 58 58 LEU H H 1 . 1 1 58 58 LEU N N 15 0.766096973438 0.0237660234378 1001 1001 . . . . . . . . 50734 1 47 . 3 1 55 55 ASN H H 1 . 3 1 55 55 ASN N N 15 0.846136460268 0.1069501377740 1001 1001 . . . . . . . . 50734 1 48 . 2 1 31 31 PHE N N 1 . 2 1 31 31 PHE H H 15 0.778781541893 0.0471730118504 1001 1001 . . . . . . . . 50734 1 49 . 2 1 6 6 VAL H H 1 . 2 1 6 6 VAL N N 15 0.687670616047 0.1093127275040 1001 1001 . . . . . . . . 50734 1 50 . 1 1 9 9 LEU H H 1 . 1 1 9 9 LEU N N 15 0.774858893483 0.0660511252820 1001 1001 . . . . . . . . 50734 1 51 . 2 1 35 35 ASP H H 1 . 2 1 35 35 ASP N N 15 0.734701085464 0.1628530514420 1001 1001 . . . . . . . . 50734 1 52 . 2 1 38 38 PHE H H 1 . 2 1 38 38 PHE N N 15 0.677687273143 0.1094006591120 1001 1001 . . . . . . . . 50734 1 53 . 1 1 67 67 GLY H H 1 . 1 1 67 67 GLY N N 15 0.760593587272 0.0310021484578 1001 1001 . . . . . . . . 50734 1 54 . 1 1 55 55 ASN H H 1 . 1 1 55 55 ASN N N 15 0.780829113675 0.0788019196337 1001 1001 . . . . . . . . 50734 1 55 . 1 1 28 28 ARG H H 1 . 1 1 28 28 ARG N N 15 0.793526304842 0.0277467417148 1001 1001 . . . . . . . . 50734 1 56 . 3 1 38 38 PHE H H 1 . 3 1 38 38 PHE N N 15 0.732949846512 0.0725382740056 1001 1001 . . . . . . . . 50734 1 57 . 2 1 83 83 GLY H H 1 . 2 1 83 83 GLY N N 15 0.718253348138 0.0556120044307 1001 1001 . . . . . . . . 50734 1 58 . 3 1 87 87 ALA H H 1 . 3 1 87 87 ALA N N 15 0.763426854031 0.0696015350595 1001 1001 . . . . . . . . 50734 1 59 . 1 1 83 83 GLY H H 1 . 1 1 83 83 GLY N N 15 0.788768393522 0.0588493050133 1001 1001 . . . . . . . . 50734 1 60 . 1 1 53 53 GLU H H 1 . 1 1 53 53 GLU N N 15 0.736492210354 0.0344145102869 1001 1001 . . . . . . . . 50734 1 61 . 1 1 72 72 GLN H H 1 . 1 1 72 72 GLN N N 15 0.790901707464 0.1054721782470 1001 1001 . . . . . . . . 50734 1 62 . 1 1 73 73 GLU H H 1 . 1 1 73 73 GLU N N 15 0.728813587550 0.0171401563267 1001 1001 . . . . . . . . 50734 1 63 . 1 1 79 79 PHE H H 1 . 1 1 79 79 PHE N N 15 0.761528870493 0.0288650366185 1001 1001 . . . . . . . . 50734 1 64 . 2 1 88 88 LYS H H 1 . 2 1 88 88 LYS N N 15 0.629051144607 0.0828797694633 1001 1001 . . . . . . . . 50734 1 65 . 1 1 20 20 TYR H H 1 . 1 1 20 20 TYR N N 15 0.767992279175 0.0229146989082 1001 1001 . . . . . . . . 50734 1 66 . 1 1 86 86 LEU H H 1 . 1 1 86 86 LEU N N 15 0.746248482646 0.0500647069831 1001 1001 . . . . . . . . 50734 1 67 . 1 1 71 71 ASN N N 1 . 1 1 71 71 ASN H H 15 0.741950046126 0.0171674401267 1001 1001 . . . . . . . . 50734 1 68 . 2 1 34 34 ALA H H 1 . 2 1 34 34 ALA N N 15 0.839728012359 0.1337126991020 1001 1001 . . . . . . . . 50734 1 69 . 1 1 4 4 VAL N N 1 . 1 1 4 4 VAL H H 15 0.648678571737 0.0315932860243 1001 1001 . . . . . . . . 50734 1 70 . 1 1 37 37 LYS H H 1 . 1 1 37 37 LYS N N 15 0.664437627398 0.0633273419661 1001 1001 . . . . . . . . 50734 1 71 . 1 1 22 22 SER H H 1 . 1 1 22 22 SER N N 15 0.743586856216 0.0200405388791 1001 1001 . . . . . . . . 50734 1 72 . 3 1 88 88 LYS H H 1 . 3 1 88 88 LYS N N 15 0.747990174185 0.0548536455324 1001 1001 . . . . . . . . 50734 1 73 . 1 1 80 80 ALA H H 1 . 1 1 80 80 ALA N N 15 0.805930095459 0.0358773920300 1001 1001 . . . . . . . . 50734 1 74 . 1 1 2 2 ALA H H 1 . 1 1 2 2 ALA N N 15 0.366808026678 0.0399379820849 1001 1001 . . . . . . . . 50734 1 75 . 1 1 16 16 TYR H H 1 . 1 1 16 16 TYR N N 15 0.745608866959 0.2584640590760 1001 1001 . . . . . . . . 50734 1 76 . 1 1 60 60 HIS H H 1 . 1 1 60 60 HIS N N 15 0.740124277367 0.0323096898584 1001 1001 . . . . . . . . 50734 1 77 . 2 1 86 86 LEU H H 1 . 2 1 86 86 LEU N N 15 0.779419929331 0.0947368856211 1001 1001 . . . . . . . . 50734 1 78 . 3 1 34 34 ALA N N 1 . 3 1 34 34 ALA H H 15 0.786902541255 0.0706210692788 1001 1001 . . . . . . . . 50734 1 79 . 1 1 7 7 HIS H H 1 . 1 1 7 7 HIS N N 15 0.708888245280 0.0322130820920 1001 1001 . . . . . . . . 50734 1 80 . 1 1 39 39 SER H H 1 . 1 1 39 39 SER N N 15 0.748189737296 0.0353768673828 1001 1001 . . . . . . . . 50734 1 81 . 2 1 87 87 ALA H H 1 . 2 1 87 87 ALA N N 15 0.693507507232 0.0899301618893 1001 1001 . . . . . . . . 50734 1 82 . 2 1 39 39 SER N N 1 . 2 1 39 39 SER H H 15 0.831062488992 0.0918671866356 1001 1001 . . . . . . . . 50734 1 83 . 1 1 40 40 PHE H H 1 . 1 1 40 40 PHE N N 15 0.797469098764 0.0270274221450 1001 1001 . . . . . . . . 50734 1 84 . 1 1 21 21 ARG H H 1 . 1 1 21 21 ARG N N 15 0.804223517205 0.0354368347911 1001 1001 . . . . . . . . 50734 1 85 . 1 1 36 36 ILE H H 1 . 1 1 36 36 ILE N N 15 0.696246287031 0.0574308679164 1001 1001 . . . . . . . . 50734 1 86 . 1 1 19 19 ARG H H 1 . 1 1 19 19 ARG N N 15 0.813855989129 0.0591545728725 1001 1001 . . . . . . . . 50734 1 87 . 1 1 88 88 LYS H H 1 . 1 1 88 88 LYS N N 15 0.523229048213 0.0290720624456 1001 1001 . . . . . . . . 50734 1 88 . 3 1 85 85 ALA H H 1 . 3 1 85 85 ALA N N 15 0.766504143055 0.0561418241164 1001 1001 . . . . . . . . 50734 1 89 . 2 1 55 55 ASN H H 1 . 2 1 55 55 ASN N N 15 0.727376521442 0.1434495881720 1001 1001 . . . . . . . . 50734 1 90 . 2 1 37 37 LYS H H 1 . 2 1 37 37 LYS N N 15 0.710443367538 0.1393017543310 1001 1001 . . . . . . . . 50734 1 91 . 3 1 35 35 ASP H H 1 . 3 1 35 35 ASP N N 15 0.728562456966 0.0778429072853 1001 1001 . . . . . . . . 50734 1 92 . 3 1 56 56 GLY H H 1 . 3 1 56 56 GLY N N 15 0.774281211484 0.0736369572343 1001 1001 . . . . . . . . 50734 1 93 . 1 1 56 56 GLY H H 1 . 1 1 56 56 GLY N N 15 0.707457633825 0.0494072974762 1001 1001 . . . . . . . . 50734 1 94 . 1 1 27 27 ILE H H 1 . 1 1 27 27 ILE N N 15 0.776683855668 0.0302438243783 1001 1001 . . . . . . . . 50734 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 50734 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name . _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _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 12 'T1/R1 relaxation' 1 $sample_1 . 50734 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 5 5 GLN N N 15 432.862713345 1.932656012090 2 . . . . 50734 1 2 . 1 1 71 71 ASN N N 15 440.307782712 13.549685106900 3 . . . . 50734 1 3 . 1 1 79 79 PHE N N 15 418.610879268 2.477955404840 5 . . . . 50734 1 4 . 1 1 74 74 LYS N N 15 429.936855959 9.296111424910 11 . . . . 50734 1 5 . 1 1 59 59 VAL N N 15 423.635520358 4.110592782900 13 . . . . 50734 1 6 . 1 1 19 19 ARG N N 15 423.408705192 27.822514030500 15 . . . . 50734 1 7 . 2 1 37 37 LYS N N 15 420.854688989 5.139820137160 17 . . . . 50734 1 8 . 1 1 53 53 GLU N N 15 405.821508609 4.367327139240 21 . . . . 50734 1 9 . 1 1 81 81 LYS N N 15 431.688107942 2.003103629260 23 . . . . 50734 1 10 . 1 1 23 23 LEU N N 15 423.548666260 4.863810272400 27 . . . . 50734 1 11 . 2 1 36 36 ILE N N 15 475.359457606 10.184756556900 29 . . . . 50734 1 12 . 1 1 39 39 SER N N 15 419.303953651 10.097019233500 31 . . . . 50734 1 13 . 1 1 8 8 VAL N N 15 417.129993264 8.738758192860 33 . . . . 50734 1 14 . 1 1 68 68 HIS N N 15 420.373819017 20.454260360000 35 . . . . 50734 1 15 . 1 1 52 52 VAL N N 15 422.127688750 6.773942468180 37 . . . . 50734 1 16 . 1 1 88 88 LYS N N 15 533.116042434 2.211111247970 39 . . . . 50734 1 17 . 1 1 9 9 LEU N N 15 412.129984196 7.162042239530 41 . . . . 50734 1 18 . 2 1 33 33 ASN N N 15 448.739017669 36.151559348700 43 . . . . 50734 1 19 . 3 1 38 38 PHE N N 15 435.581807450 3.863015312350 45 . . . . 50734 1 20 . 1 1 31 31 PHE N N 15 445.470222656 2.850762473440 47 . . . . 50734 1 21 . 3 1 55 55 ASN N N 15 403.465536641 5.811306577520 49 . . . . 50734 1 22 . 3 1 36 36 ILE N N 15 453.932218684 6.727880515930 51 . . . . 50734 1 23 . 1 1 33 33 ASN N N 15 452.949885855 33.774683128900 55 . . . . 50734 1 24 . 2 1 35 35 ASP N N 15 467.497955402 28.645851809600 57 . . . . 50734 1 25 . 1 1 35 35 ASP N N 15 460.470903539 23.014296700900 59 . . . . 50734 1 26 . 1 1 16 16 TYR N N 15 431.031330446 25.836878561800 61 . . . . 50734 1 27 . 1 1 70 70 ASP N N 15 434.688914812 15.635043838400 63 . . . . 50734 1 28 . 1 1 2 2 ALA N N 15 518.719647167 16.728400738600 65 . . . . 50734 1 29 . 1 1 25 25 ASN N N 15 429.688972446 3.859466588290 69 . . . . 50734 1 30 . 1 1 6 6 VAL N N 15 431.485922853 4.577263178980 71 . . . . 50734 1 31 . 3 1 37 37 LYS N N 15 426.581259979 3.297269837350 73 . . . . 50734 1 32 . 1 1 61 61 SER N N 15 412.222187819 26.582246661200 75 . . . . 50734 1 33 . 2 1 55 55 ASN N N 15 389.219656766 6.663220114390 77 . . . . 50734 1 34 . 2 1 88 88 LYS N N 15 490.185128868 2.441463531110 79 . . . . 50734 1 35 . 1 1 55 55 ASN N N 15 400.950609884 3.548244958950 81 . . . . 50734 1 36 . 1 1 40 40 PHE N N 15 415.747301155 12.759808513100 97 . . . . 50734 1 37 . 1 1 38 38 PHE N N 15 436.097634221 3.202065551890 83 . . . . 50734 1 38 . 3 1 85 85 ALA N N 15 414.789617104 3.388656398330 85 . . . . 50734 1 39 . 1 1 51 51 GLU N N 15 411.698153843 8.770235328640 87 . . . . 50734 1 40 . 1 1 62 62 LYS N N 15 404.741867053 13.042846531100 89 . . . . 50734 1 41 . 1 1 22 22 SER N N 15 433.799675340 7.043839107860 91 . . . . 50734 1 42 . 1 1 85 85 ALA N N 15 429.686694087 2.424147401440 93 . . . . 50734 1 43 . 1 1 42 42 ALA N N 15 432.744215289 6.840808886890 95 . . . . 50734 1 44 . 3 1 88 88 LYS N N 15 479.080882296 6.028549646120 99 . . . . 50734 1 45 . 1 1 34 34 ALA N N 15 482.288349992 13.644600960100 101 . . . . 50734 1 46 . 2 1 6 6 VAL N N 15 404.870902324 6.412539547430 103 . . . . 50734 1 47 . 1 1 82 82 ILE N N 15 423.957721963 1.602727048920 107 . . . . 50734 1 48 . 1 1 10 10 TYR N N 15 395.540124144 12.579732072500 110 . . . . 50734 1 49 . 1 1 37 37 LYS N N 15 427.956045042 2.983305534470 112 . . . . 50734 1 50 . 1 1 80 80 ALA N N 15 419.519998656 0.872781583393 114 . . . . 50734 1 51 . 1 1 86 86 LEU N N 15 432.964602883 1.105269451520 116 . . . . 50734 1 52 . 2 1 5 5 GLN N N 15 415.345412966 5.723073184100 118 . . . . 50734 1 53 . 1 1 41 41 GLU N N 15 418.032725544 10.178790735300 122 . . . . 50734 1 54 . 1 1 58 58 LEU N N 15 422.984294213 9.965020980180 124 . . . . 50734 1 55 . 1 1 26 26 ALA N N 15 431.315933946 2.199671622970 131 . . . . 50734 1 56 . 1 1 7 7 HIS N N 15 408.659897038 4.472227408660 133 . . . . 50734 1 57 . 1 1 57 57 GLU N N 15 425.502495128 3.194769728180 135 . . . . 50734 1 58 . 3 1 35 35 ASP N N 15 452.135564223 21.333006056500 137 . . . . 50734 1 59 . 2 1 38 38 PHE N N 15 428.552884727 8.101448086370 140 . . . . 50734 1 60 . 3 1 84 84 GLU N N 15 418.529784395 4.329842863730 142 . . . . 50734 1 61 . 1 1 20 20 TYR N N 15 431.236640072 13.205289881000 145 . . . . 50734 1 62 . 1 1 73 73 GLU N N 15 446.388239124 10.025031738800 149 . . . . 50734 1 63 . 2 1 84 84 GLU N N 15 431.661381932 1.919608324920 152 . . . . 50734 1 64 . 2 1 4 4 VAL N N 15 429.173133058 3.867997735520 154 . . . . 50734 1 65 . 1 1 54 54 VAL N N 15 427.910209706 2.400360854580 156 . . . . 50734 1 66 . 1 1 66 66 GLY N N 15 398.268164389 13.735249049300 158 . . . . 50734 1 67 . 1 1 30 30 LYS N N 15 427.059033928 2.616682920880 160 . . . . 50734 1 68 . 1 1 24 24 GLU N N 15 427.008932856 4.726239569590 164 . . . . 50734 1 69 . 1 1 87 87 ALA N N 15 457.271442760 1.567112682730 166 . . . . 50734 1 70 . 1 1 64 64 ASN N N 15 429.430983716 11.151482831900 168 . . . . 50734 1 71 . 2 1 83 83 GLY N N 15 404.599039864 1.778956647090 170 . . . . 50734 1 72 . 1 1 76 76 GLU N N 15 418.539654425 3.166033925490 172 . . . . 50734 1 73 . 1 1 67 67 GLY N N 15 403.641930135 15.699700086900 174 . . . . 50734 1 74 . 2 1 86 86 LEU N N 15 416.064019517 3.161347871920 176 . . . . 50734 1 75 . 1 1 83 83 GLY N N 15 418.279640816 3.184659211540 178 . . . . 50734 1 76 . 1 1 77 77 ARG N N 15 419.902954849 2.673945820480 180 . . . . 50734 1 77 . 1 1 65 65 GLY N N 15 453.533075537 14.518886505400 182 . . . . 50734 1 78 . 1 1 78 78 ILE N N 15 411.462059508 1.814286690030 184 . . . . 50734 1 79 . 1 1 15 15 GLY N N 15 422.595990631 39.238779066800 186 . . . . 50734 1 80 . 1 1 36 36 ILE N N 15 477.519744230 5.227230323160 188 . . . . 50734 1 81 . 3 1 87 87 ALA N N 15 433.213397299 2.242694654290 190 . . . . 50734 1 82 . 3 1 56 56 GLY N N 15 398.001295113 8.239743548670 193 . . . . 50734 1 83 . 1 1 28 28 ARG N N 15 423.340261513 3.450987902070 195 . . . . 50734 1 84 . 1 1 29 29 MET N N 15 443.097473624 2.557858969810 197 . . . . 50734 1 85 . 1 1 56 56 GLY N N 15 405.053302025 7.206340171360 199 . . . . 50734 1 86 . 1 1 75 75 VAL N N 15 414.846948901 5.612257263260 201 . . . . 50734 1 87 . 2 1 87 87 ALA N N 15 428.841973675 3.616063021430 203 . . . . 50734 1 88 . 1 1 69 69 VAL N N 15 419.203604300 11.879733132600 205 . . . . 50734 1 89 . 1 1 72 72 GLN N N 15 445.969875674 29.585592635800 207 . . . . 50734 1 90 . 1 1 60 60 HIS N N 15 422.330291352 4.390282329870 209 . . . . 50734 1 91 . 1 1 27 27 ILE N N 15 435.858653261 2.717198494040 211 . . . . 50734 1 92 . 1 1 21 21 ARG N N 15 427.947474154 9.755744440730 213 . . . . 50734 1 93 . 2 1 85 85 ALA N N 15 430.061787783 2.186517300850 386 . . . . 50734 1 94 . 3 1 34 34 ALA N N 15 476.814197026 13.891623660500 390 . . . . 50734 1 95 . 3 1 86 86 LEU N N 15 419.203604300 11.879733132600 424 . . . . 50734 1 96 . 1 1 84 84 GLU N N 15 432.056665342 1.859793623600 502 . . . . 50734 1 97 . 2 1 82 82 ILE N N 15 412.852577921 4.487599923320 527 . . . . 50734 1 98 . 1 1 4 4 VAL N N 15 446.249887502 1.454941394070 528 . . . . 50734 1 99 . 3 1 4 4 VAL N N 15 428.261580376 2.112503336720 531 . . . . 50734 1 100 . 2 1 39 39 SER N N 15 427.498388384 10.333286382800 532 . . . . 50734 1 101 . 2 1 31 31 PHE N N 15 450.109918413 3.299688447910 561 . . . . 50734 1 102 . 2 1 34 34 ALA N N 15 484.904978900 14.587986476600 564 . . . . 50734 1 103 . 3 1 33 33 ASN N N 15 453.894608779 33.593110458100 575 . . . . 50734 1 104 . 2 1 56 56 GLY N N 15 408.976964756 7.816566713510 584 . . . . 50734 1 105 . 3 1 54 54 VAL N N 15 427.910209706 2.400360854580 595 . . . . 50734 1 106 . 2 1 54 54 VAL N N 15 428.806907927 3.315054403240 597 . . . . 50734 1 107 . 3 1 6 6 VAL N N 15 423.846976557 8.359859576330 609 . . . . 50734 1 108 . 3 1 5 5 GLN N N 15 421.751516058 1.779096797070 615 . . . . 50734 1 109 . 3 1 31 31 PHE N N 15 449.777041467 3.227678861670 650 . . . . 50734 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 50734 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name . _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _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 13 'T2/R2 relaxation' 1 $sample_1 . 50734 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 5 5 GLN N N 15 154.7867712560 0.640646764897 . . 2 . . . . 50734 1 2 . 1 1 71 71 ASN N N 15 149.6156258570 1.348047129020 . . 3 . . . . 50734 1 3 . 1 1 79 79 PHE N N 15 129.1320712150 0.756411098144 . . 5 . . . . 50734 1 4 . 1 1 74 74 LYS N N 15 134.5068420500 1.014468103910 . . 11 . . . . 50734 1 5 . 1 1 59 59 VAL N N 15 154.3131702390 1.051293320520 . . 13 . . . . 50734 1 6 . 1 1 19 19 ARG N N 15 129.3066065130 1.995941834420 . . 15 . . . . 50734 1 7 . 2 1 37 37 LYS N N 15 161.0455273740 4.405113178260 . . 17 . . . . 50734 1 8 . 1 1 53 53 GLU N N 15 141.3845739070 3.850618192770 . . 21 . . . . 50734 1 9 . 1 1 81 81 LYS N N 15 126.2614272900 0.740861034078 . . 23 . . . . 50734 1 10 . 1 1 23 23 LEU N N 15 138.0396223980 0.695758816227 . . 27 . . . . 50734 1 11 . 2 1 36 36 ILE N N 15 155.9798743390 2.644874390840 . . 29 . . . . 50734 1 12 . 1 1 39 39 SER N N 15 134.9349409450 1.326967984230 . . 31 . . . . 50734 1 13 . 1 1 8 8 VAL N N 15 146.9374209460 0.948671905040 . . 33 . . . . 50734 1 14 . 1 1 68 68 HIS N N 15 121.1126845510 1.587071639020 . . 35 . . . . 50734 1 15 . 1 1 52 52 VAL N N 15 144.5580463710 1.752319517590 . . 37 . . . . 50734 1 16 . 1 1 88 88 LYS N N 15 204.7111713570 1.088381389540 . . 39 . . . . 50734 1 17 . 1 1 9 9 LEU N N 15 92.4411948134 1.788908113780 . . 41 . . . . 50734 1 18 . 2 1 33 33 ASN N N 15 141.1331834210 5.081459047000 . . 43 . . . . 50734 1 19 . 3 1 38 38 PHE N N 15 152.9807718620 1.950356083100 . . 45 . . . . 50734 1 20 . 1 1 31 31 PHE N N 15 131.9922885180 0.947796295332 . . 47 . . . . 50734 1 21 . 3 1 55 55 ASN N N 15 104.4623873680 1.886037324580 . . 49 . . . . 50734 1 22 . 3 1 36 36 ILE N N 15 160.8947033360 2.124374431560 . . 51 . . . . 50734 1 23 . 1 1 33 33 ASN N N 15 144.7373371730 2.868804431680 . . 55 . . . . 50734 1 24 . 2 1 35 35 ASP N N 15 142.3543937460 2.455149215970 . . 57 . . . . 50734 1 25 . 1 1 35 35 ASP N N 15 148.4630037400 2.623877215590 . . 59 . . . . 50734 1 26 . 1 1 16 16 TYR N N 15 120.5626649360 10.245351893800 . . 61 . . . . 50734 1 27 . 1 1 70 70 ASP N N 15 149.7142473900 1.415656254080 . . 63 . . . . 50734 1 28 . 1 1 2 2 ALA N N 15 225.9780264550 6.021713180950 . . 65 . . . . 50734 1 29 . 1 1 25 25 ASN N N 15 126.2342926310 0.768549938281 . . 69 . . . . 50734 1 30 . 1 1 6 6 VAL N N 15 162.7488654100 10.679264054800 . . 71 . . . . 50734 1 31 . 3 1 37 37 LYS N N 15 155.4604682190 3.078505218940 . . 73 . . . . 50734 1 32 . 1 1 61 61 SER N N 15 133.6607053640 2.046259621300 . . 75 . . . . 50734 1 33 . 2 1 55 55 ASN N N 15 101.8999635100 2.604784231670 . . 77 . . . . 50734 1 34 . 2 1 88 88 LYS N N 15 157.5746777950 1.376639088180 . . 79 . . . . 50734 1 35 . 1 1 55 55 ASN N N 15 100.9573532210 2.028456469030 . . 81 . . . . 50734 1 36 . 1 1 40 40 PHE N N 15 132.1599561820 1.289869251850 . . 97 . . . . 50734 1 37 . 1 1 38 38 PHE N N 15 152.8519362020 2.019547750250 . . 83 . . . . 50734 1 38 . 3 1 85 85 ALA N N 15 133.8481481660 0.985796038824 . . 85 . . . . 50734 1 39 . 1 1 51 51 GLU N N 15 101.0925444210 3.021579612320 . . 87 . . . . 50734 1 40 . 1 1 62 62 LYS N N 15 87.8983369303 1.366789849050 . . 89 . . . . 50734 1 41 . 1 1 22 22 SER N N 15 128.4184241990 0.624497666920 . . 91 . . . . 50734 1 42 . 1 1 85 85 ALA N N 15 135.8582761220 0.626046156384 . . 93 . . . . 50734 1 43 . 1 1 42 42 ALA N N 15 72.4429077398 0.717602404046 . . 95 . . . . 50734 1 44 . 3 1 88 88 LYS N N 15 150.3262680970 1.291049653700 . . 99 . . . . 50734 1 45 . 1 1 34 34 ALA N N 15 153.2466740040 1.487626800210 . . 101 . . . . 50734 1 46 . 2 1 6 6 VAL N N 15 124.2826937450 2.306524510500 . . 103 . . . . 50734 1 47 . 1 1 82 82 ILE N N 15 138.6482501650 0.687946026725 . . 107 . . . . 50734 1 48 . 1 1 10 10 TYR N N 15 110.3937608620 4.134868621010 . . 110 . . . . 50734 1 49 . 1 1 37 37 LYS N N 15 152.3508282840 1.488178276780 . . 112 . . . . 50734 1 50 . 1 1 80 80 ALA N N 15 127.9387500260 0.299056782848 . . 114 . . . . 50734 1 51 . 1 1 86 86 LEU N N 15 134.9964805100 0.763690269503 . . 116 . . . . 50734 1 52 . 2 1 5 5 GLN N N 15 153.4100983550 2.654830060920 . . 118 . . . . 50734 1 53 . 1 1 41 41 GLU N N 15 132.0924675230 1.568840297090 . . 122 . . . . 50734 1 54 . 1 1 58 58 LEU N N 15 126.4001325990 2.825682022790 . . 124 . . . . 50734 1 55 . 1 1 26 26 ALA N N 15 135.2358596210 0.804114925714 . . 131 . . . . 50734 1 56 . 1 1 7 7 HIS N N 15 145.3214197960 1.042019793050 . . 133 . . . . 50734 1 57 . 1 1 57 57 GLU N N 15 136.1872769100 0.782815622095 . . 135 . . . . 50734 1 58 . 3 1 35 35 ASP N N 15 143.7625360880 2.389922242550 . . 137 . . . . 50734 1 59 . 2 1 38 38 PHE N N 15 145.9644348400 2.405308935380 . . 140 . . . . 50734 1 60 . 3 1 84 84 GLU N N 15 127.0400598960 1.789159246940 . . 142 . . . . 50734 1 61 . 1 1 20 20 TYR N N 15 130.8139171720 1.014298608070 . . 145 . . . . 50734 1 62 . 1 1 73 73 GLU N N 15 134.9216225370 0.650580426209 . . 149 . . . . 50734 1 63 . 2 1 84 84 GLU N N 15 126.5337598180 0.635343809495 . . 152 . . . . 50734 1 64 . 2 1 4 4 VAL N N 15 159.5755020050 2.162266749520 . . 154 . . . . 50734 1 65 . 1 1 54 54 VAL N N 15 142.6655812260 0.530903560624 . . 156 . . . . 50734 1 66 . 1 1 66 66 GLY N N 15 148.2254089760 2.078721397100 . . 158 . . . . 50734 1 67 . 1 1 30 30 LYS N N 15 126.8948783600 0.505040757407 . . 160 . . . . 50734 1 68 . 1 1 24 24 GLU N N 15 123.3022711450 0.501733889268 . . 164 . . . . 50734 1 69 . 1 1 87 87 ALA N N 15 150.5229158950 1.144400798970 . . 166 . . . . 50734 1 70 . 1 1 64 64 ASN N N 15 127.4506255190 1.049364958100 . . 168 . . . . 50734 1 71 . 2 1 83 83 GLY N N 15 103.8350579030 1.843514101620 . . 170 . . . . 50734 1 72 . 1 1 76 76 GLU N N 15 132.3649251420 0.623818845624 . . 172 . . . . 50734 1 73 . 1 1 67 67 GLY N N 15 108.5726727050 1.305868659600 . . 174 . . . . 50734 1 74 . 2 1 86 86 LEU N N 15 133.4406530370 1.326284200710 . . 176 . . . . 50734 1 75 . 1 1 83 83 GLY N N 15 96.0328557844 2.471064047740 . . 178 . . . . 50734 1 76 . 1 1 77 77 ARG N N 15 126.4360476010 0.487084889046 . . 180 . . . . 50734 1 77 . 1 1 65 65 GLY N N 15 112.6464886550 2.748011371360 . . 182 . . . . 50734 1 78 . 1 1 78 78 ILE N N 15 133.9960399270 0.392509854175 . . 184 . . . . 50734 1 79 . 1 1 15 15 GLY N N 15 83.8944891117 4.019942066590 . . 186 . . . . 50734 1 80 . 1 1 36 36 ILE N N 15 164.3343873260 1.537626214170 . . 188 . . . . 50734 1 81 . 3 1 87 87 ALA N N 15 138.0243534020 1.873392881530 . . 190 . . . . 50734 1 82 . 3 1 56 56 GLY N N 15 116.8923653440 3.257578960230 . . 193 . . . . 50734 1 83 . 1 1 28 28 ARG N N 15 122.6792955420 0.690988773771 . . 195 . . . . 50734 1 84 . 1 1 29 29 MET N N 15 133.3368547360 0.504023173821 . . 197 . . . . 50734 1 85 . 1 1 56 56 GLY N N 15 118.0051871020 4.332201527840 . . 199 . . . . 50734 1 86 . 1 1 75 75 VAL N N 15 135.6949112850 0.674090665400 . . 201 . . . . 50734 1 87 . 2 1 87 87 ALA N N 15 141.0666829750 2.065426046140 . . 203 . . . . 50734 1 88 . 1 1 69 69 VAL N N 15 132.0014646590 1.007562939910 . . 205 . . . . 50734 1 89 . 1 1 72 72 GLN N N 15 131.4068693610 3.722890395320 . . 207 . . . . 50734 1 90 . 1 1 60 60 HIS N N 15 137.3145486880 0.932100103279 . . 209 . . . . 50734 1 91 . 1 1 27 27 ILE N N 15 123.2522382720 0.694360112182 . . 211 . . . . 50734 1 92 . 1 1 21 21 ARG N N 15 123.6757749940 1.052612969940 . . 213 . . . . 50734 1 93 . 2 1 85 85 ALA N N 15 136.4999560780 0.550304875873 . . 386 . . . . 50734 1 94 . 3 1 34 34 ALA N N 15 149.8255311490 1.676118097140 . . 390 . . . . 50734 1 95 . 3 1 86 86 LEU N N 15 132.0014646590 1.007562939910 . . 424 . . . . 50734 1 96 . 1 1 84 84 GLU N N 15 125.0673911910 3.742686427590 . . 502 . . . . 50734 1 97 . 2 1 82 82 ILE N N 15 141.3633539820 1.484232553530 . . 527 . . . . 50734 1 98 . 1 1 4 4 VAL N N 15 145.6826324970 0.805078136041 . . 528 . . . . 50734 1 99 . 3 1 4 4 VAL N N 15 144.0232445560 0.464975650333 . . 531 . . . . 50734 1 100 . 2 1 39 39 SER N N 15 132.3613436110 1.050655456880 . . 532 . . . . 50734 1 101 . 2 1 31 31 PHE N N 15 136.0458526480 1.050052678450 . . 561 . . . . 50734 1 102 . 2 1 34 34 ALA N N 15 158.9964149830 1.573039666110 . . 564 . . . . 50734 1 103 . 3 1 33 33 ASN N N 15 140.2136034540 2.269901216980 . . 575 . . . . 50734 1 104 . 2 1 56 56 GLY N N 15 119.7261096230 4.409915846330 . . 584 . . . . 50734 1 105 . 3 1 54 54 VAL N N 15 142.6655812260 0.530903560624 . . 595 . . . . 50734 1 106 . 2 1 54 54 VAL N N 15 139.8936414580 1.688294754060 . . 597 . . . . 50734 1 107 . 3 1 6 6 VAL N N 15 141.9582969290 3.598378232920 . . 609 . . . . 50734 1 108 . 3 1 5 5 GLN N N 15 149.1669093530 0.964624494638 . . 615 . . . . 50734 1 109 . 3 1 31 31 PHE N N 15 135.2751143860 0.878886231361 . . 650 . . . . 50734 1 stop_ save_