data_50745 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50745 _Entry.Title ; NMR backbone resonance assignment of the selenoprotein SelW1 (reduced) from Chlamydomonas reinhardtii. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-02 _Entry.Accession_date 2021-02-02 _Entry.Last_release_date 2021-03-08 _Entry.Original_release_date 2021-03-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.14.0 _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 50745 2 Christian Schmidt . . . . 50745 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 50745 heteronucl_NOEs 1 50745 heteronucl_T1_relaxation 1 50745 heteronucl_T2_relaxation 1 50745 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 391 50745 '15N chemical shifts' 133 50745 '1H chemical shifts' 560 50745 'T1 relaxation values' 118 50745 'T2 relaxation values' 120 50745 'heteronuclear NOE values' 120 50745 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 2021-02-02 update BMRB 'update entry citation' 50745 1 . . 2021-07-11 2021-02-02 original author 'original release' 50745 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50734 'NMR backbone resonance assignment of the selenoprotein SelW1 (oxidized) from Chlamydomonas reinhardtii.' 50745 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50745 _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. . . 50745 1 2 Jan Daberger . . . . 50745 1 3 Michael Sobek . . . . 50745 1 4 Karsten Seeger . . . . 50745 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50745 _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 no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 . . . 50745 1 2 'SelW1, conformer 2' 1 $entity_1 . . yes native yes no . . . 50745 1 3 'SelW1, conformer 3' 1 $entity_1 . . yes native yes no . . . 50745 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50745 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Selenoprotein W1' _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 free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . . . . . . . . . . . . . . . . 50745 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'redox protein' 50745 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 . 50745 1 2 . ALA . 50745 1 3 . PRO . 50745 1 4 . VAL . 50745 1 5 . GLN . 50745 1 6 . VAL . 50745 1 7 . HIS . 50745 1 8 . VAL . 50745 1 9 . LEU . 50745 1 10 . TYR . 50745 1 11 . CYS . 50745 1 12 . GLY . 50745 1 13 . GLY . 50745 1 14 . CYS . 50745 1 15 . GLY . 50745 1 16 . TYR . 50745 1 17 . GLY . 50745 1 18 . SER . 50745 1 19 . ARG . 50745 1 20 . TYR . 50745 1 21 . ARG . 50745 1 22 . SER . 50745 1 23 . LEU . 50745 1 24 . GLU . 50745 1 25 . ASN . 50745 1 26 . ALA . 50745 1 27 . ILE . 50745 1 28 . ARG . 50745 1 29 . MET . 50745 1 30 . LYS . 50745 1 31 . PHE . 50745 1 32 . PRO . 50745 1 33 . ASN . 50745 1 34 . ALA . 50745 1 35 . ASP . 50745 1 36 . ILE . 50745 1 37 . LYS . 50745 1 38 . PHE . 50745 1 39 . SER . 50745 1 40 . PHE . 50745 1 41 . GLU . 50745 1 42 . ALA . 50745 1 43 . THR . 50745 1 44 . PRO . 50745 1 45 . GLN . 50745 1 46 . ALA . 50745 1 47 . THR . 50745 1 48 . GLY . 50745 1 49 . PHE . 50745 1 50 . PHE . 50745 1 51 . GLU . 50745 1 52 . VAL . 50745 1 53 . GLU . 50745 1 54 . VAL . 50745 1 55 . ASN . 50745 1 56 . GLY . 50745 1 57 . GLU . 50745 1 58 . LEU . 50745 1 59 . VAL . 50745 1 60 . HIS . 50745 1 61 . SER . 50745 1 62 . LYS . 50745 1 63 . LYS . 50745 1 64 . ASN . 50745 1 65 . GLY . 50745 1 66 . GLY . 50745 1 67 . GLY . 50745 1 68 . HIS . 50745 1 69 . VAL . 50745 1 70 . ASP . 50745 1 71 . ASN . 50745 1 72 . GLN . 50745 1 73 . GLU . 50745 1 74 . LYS . 50745 1 75 . VAL . 50745 1 76 . GLU . 50745 1 77 . ARG . 50745 1 78 . ILE . 50745 1 79 . PHE . 50745 1 80 . ALA . 50745 1 81 . LYS . 50745 1 82 . ILE . 50745 1 83 . GLY . 50745 1 84 . GLU . 50745 1 85 . ALA . 50745 1 86 . LEU . 50745 1 87 . ALA . 50745 1 88 . LYS . 50745 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 50745 1 . ALA 2 2 50745 1 . PRO 3 3 50745 1 . VAL 4 4 50745 1 . GLN 5 5 50745 1 . VAL 6 6 50745 1 . HIS 7 7 50745 1 . VAL 8 8 50745 1 . LEU 9 9 50745 1 . TYR 10 10 50745 1 . CYS 11 11 50745 1 . GLY 12 12 50745 1 . GLY 13 13 50745 1 . CYS 14 14 50745 1 . GLY 15 15 50745 1 . TYR 16 16 50745 1 . GLY 17 17 50745 1 . SER 18 18 50745 1 . ARG 19 19 50745 1 . TYR 20 20 50745 1 . ARG 21 21 50745 1 . SER 22 22 50745 1 . LEU 23 23 50745 1 . GLU 24 24 50745 1 . ASN 25 25 50745 1 . ALA 26 26 50745 1 . ILE 27 27 50745 1 . ARG 28 28 50745 1 . MET 29 29 50745 1 . LYS 30 30 50745 1 . PHE 31 31 50745 1 . PRO 32 32 50745 1 . ASN 33 33 50745 1 . ALA 34 34 50745 1 . ASP 35 35 50745 1 . ILE 36 36 50745 1 . LYS 37 37 50745 1 . PHE 38 38 50745 1 . SER 39 39 50745 1 . PHE 40 40 50745 1 . GLU 41 41 50745 1 . ALA 42 42 50745 1 . THR 43 43 50745 1 . PRO 44 44 50745 1 . GLN 45 45 50745 1 . ALA 46 46 50745 1 . THR 47 47 50745 1 . GLY 48 48 50745 1 . PHE 49 49 50745 1 . PHE 50 50 50745 1 . GLU 51 51 50745 1 . VAL 52 52 50745 1 . GLU 53 53 50745 1 . VAL 54 54 50745 1 . ASN 55 55 50745 1 . GLY 56 56 50745 1 . GLU 57 57 50745 1 . LEU 58 58 50745 1 . VAL 59 59 50745 1 . HIS 60 60 50745 1 . SER 61 61 50745 1 . LYS 62 62 50745 1 . LYS 63 63 50745 1 . ASN 64 64 50745 1 . GLY 65 65 50745 1 . GLY 66 66 50745 1 . GLY 67 67 50745 1 . HIS 68 68 50745 1 . VAL 69 69 50745 1 . ASP 70 70 50745 1 . ASN 71 71 50745 1 . GLN 72 72 50745 1 . GLU 73 73 50745 1 . LYS 74 74 50745 1 . VAL 75 75 50745 1 . GLU 76 76 50745 1 . ARG 77 77 50745 1 . ILE 78 78 50745 1 . PHE 79 79 50745 1 . ALA 80 80 50745 1 . LYS 81 81 50745 1 . ILE 82 82 50745 1 . GLY 83 83 50745 1 . GLU 84 84 50745 1 . ALA 85 85 50745 1 . LEU 86 86 50745 1 . ALA 87 87 50745 1 . LYS 88 88 50745 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 50745 _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 . . . . . . . . . . . . . 50745 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 50745 _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' . . . . . 'E. coli BL21 Gold' . . plasmid . . pET-15b . . 'U14C SelW1 mutant' 50745 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50745 _Sample.ID 1 _Sample.Name '15N SelW1 reduced' _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 . . . . 50745 1 2 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50745 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50745 1 4 TSP 'natural abundance' . . . . . . 0.1 . . mM . . . . 50745 1 5 TCEP [U-2H] . . . . . . 2 . . mM . . . . 50745 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50745 _Sample.ID 2 _Sample.Name '13C15N SelW1 reduced' _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 . . . . 50745 2 2 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50745 2 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50745 2 4 TSP 'natural abundance' . . . . . . 0.1 . . mM . . . . 50745 2 5 TCEP [U-2H] . . . . . . 4 . . mM . . . . 50745 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 50745 _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 50745 1 pressure 1 . atm 50745 1 temperature 298 . K 50745 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50745 _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' . 50745 1 'data analysis' . 50745 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50745 _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 . 50745 2 processing . 50745 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 50745 _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 50745 _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 . . . . . . . . . . . . . . . . . 50745 1 2 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50745 1 3 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50745 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50745 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50745 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50745 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50745 1 8 '15N-(1H) NOE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50745 1 9 'T1/R1 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50745 1 10 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50745 1 11 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50745 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 50745 _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 . . . . . 50745 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50745 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50745 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 50745 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'reduced 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' . . . 50745 1 2 '3D HNCO' . . . 50745 1 3 '3D HNCA' . . . 50745 1 4 '3D HBHA(CO)NH' . . . 50745 1 5 '3D HN(CA)CO' . . . 50745 1 6 '3D 1H-15N TOCSY' . . . 50745 1 7 '3D 1H-15N NOESY' . . . 50745 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 . . 50745 1 2 $software_2 . . 50745 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 4.142 0.014 . 1 . . 762 . . 1 MET HA . 50745 1 2 . 1 . 1 1 1 MET HB2 H 1 2.164 0.005 . 1 . . 764 . . 1 MET HB2 . 50745 1 3 . 1 . 1 1 1 MET HB3 H 1 2.164 0.005 . 1 . . 765 . . 1 MET HB3 . 50745 1 4 . 1 . 1 1 1 MET C C 13 171.132 0.01 . 1 . . 610 . . 1 MET C . 50745 1 5 . 1 . 1 1 1 MET CA C 13 55.023 0.034 . 1 . . 609 . . 1 MET CA . 50745 1 6 . 1 . 1 1 1 MET CB C 13 32.427 0.076 . 1 . . 611 . . 1 MET CB . 50745 1 7 . 1 . 1 2 2 ALA H H 1 8.466 0.003 . 1 . . 64 . . 2 ALA H . 50745 1 8 . 1 . 1 2 2 ALA HA H 1 4.442 . . 1 . . 763 . . 2 ALA HA . 50745 1 9 . 1 . 1 2 2 ALA HB1 H 1 1.524 0.007 . 1 . . 766 . . 2 ALA HB1 . 50745 1 10 . 1 . 1 2 2 ALA HB2 H 1 1.524 0.007 . 1 . . 766 . . 2 ALA HB2 . 50745 1 11 . 1 . 1 2 2 ALA HB3 H 1 1.524 0.007 . 1 . . 766 . . 2 ALA HB3 . 50745 1 12 . 1 . 1 2 2 ALA C C 13 174.797 . . 1 . . 431 . . 2 ALA C . 50745 1 13 . 1 . 1 2 2 ALA CA C 13 50.495 0.029 . 1 . . 432 . . 2 ALA CA . 50745 1 14 . 1 . 1 2 2 ALA CB C 13 20.644 . . 1 . . 228 . . 2 ALA CB . 50745 1 15 . 1 . 1 2 2 ALA N N 15 123.788 0.04 . 1 . . 65 . . 2 ALA N . 50745 1 16 . 1 . 1 3 3 PRO HA H 1 4.603 0.004 . 1 . . 767 . . 3 PRO HA . 50745 1 17 . 1 . 1 3 3 PRO HB3 H 1 1.711 . . 1 . . 772 . . 3 PRO HB3 . 50745 1 18 . 1 . 1 3 3 PRO C C 13 177.236 . . 1 . . 574 . . 3 PRO C . 50745 1 19 . 1 . 1 3 3 PRO CA C 13 62.716 0.063 . 1 . . 573 . . 3 PRO CA . 50745 1 20 . 1 . 1 3 3 PRO CB C 13 32.082 0.045 . 1 . . 576 . . 3 PRO CB . 50745 1 21 . 1 . 1 4 4 VAL H H 1 8.218 0.002 . 1 . . 474 . . 4 VAL H . 50745 1 22 . 1 . 1 4 4 VAL HA H 1 4.390 0.006 . 1 . . 778 . . 4 VAL HA . 50745 1 23 . 1 . 1 4 4 VAL HB H 1 1.706 . . 1 . . 779 . . 4 VAL HB . 50745 1 24 . 1 . 1 4 4 VAL C C 13 174.099 0.009 . 1 . . 560 . . 4 VAL C . 50745 1 25 . 1 . 1 4 4 VAL CA C 13 61.634 0.019 . 1 . . 570 . . 4 VAL CA . 50745 1 26 . 1 . 1 4 4 VAL CB C 13 34.431 0.016 . 1 . . 575 . . 4 VAL CB . 50745 1 27 . 1 . 1 4 4 VAL N N 15 122.037 0.015 . 1 . . 473 . . 4 VAL N . 50745 1 28 . 1 . 1 5 5 GLN H H 1 8.649 0.004 . 1 . . 1 . . 5 GLN H . 50745 1 29 . 1 . 1 5 5 GLN HA H 1 4.898 0.014 . 1 . . 776 . . 5 GLN HA . 50745 1 30 . 1 . 1 5 5 GLN HB2 H 1 2.048 0.009 . 2 . . 780 . . 5 GLN HB2 . 50745 1 31 . 1 . 1 5 5 GLN HB3 H 1 2.053 0.008 . 2 . . 781 . . 5 GLN HB3 . 50745 1 32 . 1 . 1 5 5 GLN HE21 H 1 6.713 0.001 . 1 . . 138 . . 5 GLN HE21 . 50745 1 33 . 1 . 1 5 5 GLN HE22 H 1 7.356 0.001 . 1 . . 618 . . 5 GLN HE22 . 50745 1 34 . 1 . 1 5 5 GLN C C 13 175.155 0.033 . 1 . . 368 . . 5 GLN C . 50745 1 35 . 1 . 1 5 5 GLN CA C 13 54.197 0.072 . 1 . . 434 . . 5 GLN CA . 50745 1 36 . 1 . 1 5 5 GLN CB C 13 30.038 0.068 . 1 . . 284 . . 5 GLN CB . 50745 1 37 . 1 . 1 5 5 GLN CG C 13 33.572 0.069 . 1 . . 620 . . 5 GLN CG . 50745 1 38 . 1 . 1 5 5 GLN N N 15 126.568 0.047 . 1 . . 2 . . 5 GLN N . 50745 1 39 . 1 . 1 5 5 GLN NE2 N 15 111.143 0.121 . 1 . . 619 . . 5 GLN NE2 . 50745 1 40 . 1 . 1 6 6 VAL H H 1 8.911 0.003 . 1 . . 70 . . 6 VAL H . 50745 1 41 . 1 . 1 6 6 VAL HA H 1 4.913 0.008 . 1 . . 785 . . 6 VAL HA . 50745 1 42 . 1 . 1 6 6 VAL HB H 1 1.774 0.008 . 1 . . 789 . . 6 VAL HB . 50745 1 43 . 1 . 1 6 6 VAL HG11 H 1 0.708 0.015 . 1 . . 784 . . 6 VAL HG11 . 50745 1 44 . 1 . 1 6 6 VAL HG12 H 1 0.708 0.015 . 1 . . 784 . . 6 VAL HG12 . 50745 1 45 . 1 . 1 6 6 VAL HG13 H 1 0.708 0.015 . 1 . . 784 . . 6 VAL HG13 . 50745 1 46 . 1 . 1 6 6 VAL HG21 H 1 0.708 0.015 . 1 . . 790 . . 6 VAL HG21 . 50745 1 47 . 1 . 1 6 6 VAL HG22 H 1 0.708 0.015 . 1 . . 790 . . 6 VAL HG22 . 50745 1 48 . 1 . 1 6 6 VAL HG23 H 1 0.708 0.015 . 1 . . 790 . . 6 VAL HG23 . 50745 1 49 . 1 . 1 6 6 VAL C C 13 173.732 0.017 . 1 . . 428 . . 6 VAL C . 50745 1 50 . 1 . 1 6 6 VAL CA C 13 61.455 0.043 . 1 . . 430 . . 6 VAL CA . 50745 1 51 . 1 . 1 6 6 VAL CB C 13 32.901 0.096 . 1 . . 259 . . 6 VAL CB . 50745 1 52 . 1 . 1 6 6 VAL N N 15 128.442 0.062 . 1 . . 71 . . 6 VAL N . 50745 1 53 . 1 . 1 7 7 HIS H H 1 9.092 0.002 . 1 . . 132 . . 7 HIS H . 50745 1 54 . 1 . 1 7 7 HIS HA H 1 5.963 0.009 . 1 . . 786 . . 7 HIS HA . 50745 1 55 . 1 . 1 7 7 HIS HB2 H 1 2.758 0.002 . 2 . . 787 . . 7 HIS HB2 . 50745 1 56 . 1 . 1 7 7 HIS HB3 H 1 3.003 0.007 . 2 . . 788 . . 7 HIS HB3 . 50745 1 57 . 1 . 1 7 7 HIS C C 13 174.554 0.019 . 1 . . 424 . . 7 HIS C . 50745 1 58 . 1 . 1 7 7 HIS CA C 13 54.308 0.026 . 1 . . 425 . . 7 HIS CA . 50745 1 59 . 1 . 1 7 7 HIS CB C 13 34.674 0.084 . 1 . . 266 . . 7 HIS CB . 50745 1 60 . 1 . 1 7 7 HIS N N 15 127.484 0.032 . 1 . . 133 . . 7 HIS N . 50745 1 61 . 1 . 1 8 8 VAL H H 1 7.951 0.007 . 1 . . 32 . . 8 VAL H . 50745 1 62 . 1 . 1 8 8 VAL HA H 1 5.312 0.005 . 1 . . 791 . . 8 VAL HA . 50745 1 63 . 1 . 1 8 8 VAL HB H 1 2.030 0.015 . 1 . . 792 . . 8 VAL HB . 50745 1 64 . 1 . 1 8 8 VAL HG11 H 1 1.185 0.006 . 2 . . 793 . . 8 VAL HG11 . 50745 1 65 . 1 . 1 8 8 VAL HG12 H 1 1.185 0.006 . 2 . . 793 . . 8 VAL HG12 . 50745 1 66 . 1 . 1 8 8 VAL HG13 H 1 1.185 0.006 . 2 . . 793 . . 8 VAL HG13 . 50745 1 67 . 1 . 1 8 8 VAL HG21 H 1 0.400 . . 2 . . 794 . . 8 VAL HG21 . 50745 1 68 . 1 . 1 8 8 VAL HG22 H 1 0.400 . . 2 . . 794 . . 8 VAL HG22 . 50745 1 69 . 1 . 1 8 8 VAL HG23 H 1 0.400 . . 2 . . 794 . . 8 VAL HG23 . 50745 1 70 . 1 . 1 8 8 VAL C C 13 173.386 0.004 . 1 . . 427 . . 8 VAL C . 50745 1 71 . 1 . 1 8 8 VAL CA C 13 59.721 0.044 . 1 . . 374 . . 8 VAL CA . 50745 1 72 . 1 . 1 8 8 VAL CB C 13 34.495 0.028 . 1 . . 271 . . 8 VAL CB . 50745 1 73 . 1 . 1 8 8 VAL N N 15 125.355 0.035 . 1 . . 33 . . 8 VAL N . 50745 1 74 . 1 . 1 9 9 LEU H H 1 8.350 0.003 . 1 . . 40 . . 9 LEU H . 50745 1 75 . 1 . 1 9 9 LEU HA H 1 5.154 0.004 . 1 . . 795 . . 9 LEU HA . 50745 1 76 . 1 . 1 9 9 LEU HB2 H 1 1.501 0.004 . 2 . . 796 . . 9 LEU HB2 . 50745 1 77 . 1 . 1 9 9 LEU HB3 H 1 1.752 0.008 . 2 . . 797 . . 9 LEU HB3 . 50745 1 78 . 1 . 1 9 9 LEU C C 13 175.415 0.012 . 1 . . 426 . . 9 LEU C . 50745 1 79 . 1 . 1 9 9 LEU CA C 13 53.066 0.041 . 1 . . 429 . . 9 LEU CA . 50745 1 80 . 1 . 1 9 9 LEU CB C 13 44.369 0.044 . 1 . . 233 . . 9 LEU CB . 50745 1 81 . 1 . 1 9 9 LEU N N 15 129.897 0.032 . 1 . . 41 . . 9 LEU N . 50745 1 82 . 1 . 1 10 10 TYR H H 1 9.099 0.003 . 1 . . 109 . . 10 TYR H . 50745 1 83 . 1 . 1 10 10 TYR HA H 1 5.608 0.009 . 1 . . 798 . . 10 TYR HA . 50745 1 84 . 1 . 1 10 10 TYR HB2 H 1 3.550 0.01 . 2 . . 799 . . 10 TYR HB2 . 50745 1 85 . 1 . 1 10 10 TYR HB3 H 1 2.486 0.012 . 2 . . 800 . . 10 TYR HB3 . 50745 1 86 . 1 . 1 10 10 TYR C C 13 173.383 0.009 . 1 . . 435 . . 10 TYR C . 50745 1 87 . 1 . 1 10 10 TYR CA C 13 54.238 0.035 . 1 . . 436 . . 10 TYR CA . 50745 1 88 . 1 . 1 10 10 TYR CB C 13 43.033 0.035 . 1 . . 220 . . 10 TYR CB . 50745 1 89 . 1 . 1 10 10 TYR N N 15 123.059 0.027 . 1 . . 110 . . 10 TYR N . 50745 1 90 . 1 . 1 11 11 CYS H H 1 7.924 0.003 . 1 . . 695 . . 11 CYS H . 50745 1 91 . 1 . 1 11 11 CYS HA H 1 4.627 . . 1 . . 803 . . 11 CYS HA . 50745 1 92 . 1 . 1 11 11 CYS HB2 H 1 2.273 0.011 . 2 . . 804 . . 11 CYS HB2 . 50745 1 93 . 1 . 1 11 11 CYS HB3 H 1 2.604 0.004 . 2 . . 805 . . 11 CYS HB3 . 50745 1 94 . 1 . 1 11 11 CYS C C 13 176.589 0.027 . 1 . . 712 . . 11 CYS C . 50745 1 95 . 1 . 1 11 11 CYS CA C 13 60.783 0.061 . 1 . . 713 . . 11 CYS CA . 50745 1 96 . 1 . 1 11 11 CYS CB C 13 30.130 0.075 . 1 . . 714 . . 11 CYS CB . 50745 1 97 . 1 . 1 11 11 CYS N N 15 122.112 0.053 . 1 . . 696 . . 11 CYS N . 50745 1 98 . 1 . 1 12 12 GLY H H 1 8.248 0.002 . 1 . . 685 . . 12 GLY H . 50745 1 99 . 1 . 1 12 12 GLY HA2 H 1 4.333 0.019 . 2 . . 801 . . 12 GLY HA2 . 50745 1 100 . 1 . 1 12 12 GLY HA3 H 1 4.074 0.015 . 2 . . 802 . . 12 GLY HA3 . 50745 1 101 . 1 . 1 12 12 GLY C C 13 176.093 0.018 . 1 . . 715 . . 12 GLY C . 50745 1 102 . 1 . 1 12 12 GLY CA C 13 46.292 0.027 . 1 . . 716 . . 12 GLY CA . 50745 1 103 . 1 . 1 12 12 GLY N N 15 117.732 0.044 . 1 . . 686 . . 12 GLY N . 50745 1 104 . 1 . 1 13 13 GLY H H 1 9.184 0.003 . 1 . . 683 . . 13 GLY H . 50745 1 105 . 1 . 1 13 13 GLY HA2 H 1 4.131 0.016 . 2 . . 806 . . 13 GLY HA2 . 50745 1 106 . 1 . 1 13 13 GLY HA3 H 1 3.533 0.006 . 2 . . 807 . . 13 GLY HA3 . 50745 1 107 . 1 . 1 13 13 GLY C C 13 175.544 0.005 . 1 . . 718 . . 13 GLY C . 50745 1 108 . 1 . 1 13 13 GLY CA C 13 45.751 0.046 . 1 . . 717 . . 13 GLY CA . 50745 1 109 . 1 . 1 13 13 GLY N N 15 114.864 0.053 . 1 . . 684 . . 13 GLY N . 50745 1 110 . 1 . 1 14 14 CYS H H 1 9.530 0.002 . 1 . . 697 . . 14 CYS H . 50745 1 111 . 1 . 1 14 14 CYS HA H 1 4.501 . . 1 . . 810 . . 14 CYS HA . 50745 1 112 . 1 . 1 14 14 CYS HB2 H 1 2.508 . . 2 . . 808 . . 14 CYS HB2 . 50745 1 113 . 1 . 1 14 14 CYS HB3 H 1 3.045 . . 2 . . 809 . . 14 CYS HB3 . 50745 1 114 . 1 . 1 14 14 CYS C C 13 175.902 . . 1 . . 719 . . 14 CYS C . 50745 1 115 . 1 . 1 14 14 CYS CA C 13 59.959 0.055 . 1 . . 614 . . 14 CYS CA . 50745 1 116 . 1 . 1 14 14 CYS CB C 13 28.064 . . 1 . . 720 . . 14 CYS CB . 50745 1 117 . 1 . 1 14 14 CYS N N 15 121.332 0.057 . 1 . . 698 . . 14 CYS N . 50745 1 118 . 1 . 1 15 15 GLY H H 1 8.129 . . 1 . . 185 . . 15 GLY H . 50745 1 119 . 1 . 1 15 15 GLY CA C 13 47.355 0.054 . 1 . . 749 . . 15 GLY CA . 50745 1 120 . 1 . 1 15 15 GLY N N 15 105.619 . . 1 . . 186 . . 15 GLY N . 50745 1 121 . 1 . 1 16 16 TYR H H 1 8.379 0.002 . 1 . . 60 . . 16 TYR H . 50745 1 122 . 1 . 1 16 16 TYR HA H 1 4.770 . . 1 . . 811 . . 16 TYR HA . 50745 1 123 . 1 . 1 16 16 TYR HB2 H 1 3.712 . . 2 . . 812 . . 16 TYR HB2 . 50745 1 124 . 1 . 1 16 16 TYR HB3 H 1 3.651 . . 2 . . 813 . . 16 TYR HB3 . 50745 1 125 . 1 . 1 16 16 TYR C C 13 176.920 0.025 . 1 . . 752 . . 16 TYR C . 50745 1 126 . 1 . 1 16 16 TYR CA C 13 57.000 0.068 . 1 . . 748 . . 16 TYR CA . 50745 1 127 . 1 . 1 16 16 TYR CB C 13 37.200 0.065 . 1 . . 600 . . 16 TYR CB . 50745 1 128 . 1 . 1 16 16 TYR N N 15 119.048 0.005 . 1 . . 61 . . 16 TYR N . 50745 1 129 . 1 . 1 17 17 GLY H H 1 9.149 0.003 . 1 . . 612 . . 17 GLY H . 50745 1 130 . 1 . 1 17 17 GLY C C 13 176.484 . . 1 . . 751 . . 17 GLY C . 50745 1 131 . 1 . 1 17 17 GLY CA C 13 47.763 0.01 . 1 . . 747 . . 17 GLY CA . 50745 1 132 . 1 . 1 17 17 GLY N N 15 112.453 0.027 . 1 . . 613 . . 17 GLY N . 50745 1 133 . 1 . 1 18 18 SER HA H 1 3.884 . . 1 . . 814 . . 18 SER HA . 50745 1 134 . 1 . 1 18 18 SER C C 13 177.249 . . 1 . . 721 . . 18 SER C . 50745 1 135 . 1 . 1 18 18 SER CA C 13 61.513 0.013 . 1 . . 397 . . 18 SER CA . 50745 1 136 . 1 . 1 19 19 ARG H H 1 7.260 0.006 . 1 . . 14 . . 19 ARG H . 50745 1 137 . 1 . 1 19 19 ARG HA H 1 4.015 0.008 . 1 . . 815 . . 19 ARG HA . 50745 1 138 . 1 . 1 19 19 ARG HB2 H 1 1.784 0.011 . 2 . . 817 . . 19 ARG HB2 . 50745 1 139 . 1 . 1 19 19 ARG HB3 H 1 1.350 0.005 . 2 . . 818 . . 19 ARG HB3 . 50745 1 140 . 1 . 1 19 19 ARG C C 13 179.903 0.011 . 1 . . 394 . . 19 ARG C . 50745 1 141 . 1 . 1 19 19 ARG CA C 13 58.287 0.023 . 1 . . 395 . . 19 ARG CA . 50745 1 142 . 1 . 1 19 19 ARG CB C 13 29.633 0.073 . 1 . . 232 . . 19 ARG CB . 50745 1 143 . 1 . 1 19 19 ARG N N 15 122.924 0.035 . 1 . . 15 . . 19 ARG N . 50745 1 144 . 1 . 1 20 20 TYR H H 1 7.958 0.003 . 1 . . 144 . . 20 TYR H . 50745 1 145 . 1 . 1 20 20 TYR HA H 1 4.140 0.016 . 1 . . 816 . . 20 TYR HA . 50745 1 146 . 1 . 1 20 20 TYR HB2 H 1 2.550 0.01 . 2 . . 819 . . 20 TYR HB2 . 50745 1 147 . 1 . 1 20 20 TYR HB3 H 1 2.778 0.007 . 2 . . 820 . . 20 TYR HB3 . 50745 1 148 . 1 . 1 20 20 TYR C C 13 175.760 0.017 . 1 . . 398 . . 20 TYR C . 50745 1 149 . 1 . 1 20 20 TYR CA C 13 62.457 0.053 . 1 . . 399 . . 20 TYR CA . 50745 1 150 . 1 . 1 20 20 TYR CB C 13 38.078 0.06 . 1 . . 215 . . 20 TYR CB . 50745 1 151 . 1 . 1 20 20 TYR N N 15 121.510 0.028 . 1 . . 145 . . 20 TYR N . 50745 1 152 . 1 . 1 21 21 ARG H H 1 8.152 0.003 . 1 . . 212 . . 21 ARG H . 50745 1 153 . 1 . 1 21 21 ARG HA H 1 3.527 0.013 . 1 . . 823 . . 21 ARG HA . 50745 1 154 . 1 . 1 21 21 ARG HB2 H 1 1.779 0.009 . 1 . . 821 . . 21 ARG HB2 . 50745 1 155 . 1 . 1 21 21 ARG HB3 H 1 1.779 0.009 . 1 . . 822 . . 21 ARG HB3 . 50745 1 156 . 1 . 1 21 21 ARG C C 13 179.172 0.01 . 1 . . 401 . . 21 ARG C . 50745 1 157 . 1 . 1 21 21 ARG CA C 13 59.133 0.033 . 1 . . 400 . . 21 ARG CA . 50745 1 158 . 1 . 1 21 21 ARG CB C 13 29.524 0.094 . 1 . . 254 . . 21 ARG CB . 50745 1 159 . 1 . 1 21 21 ARG N N 15 118.807 0.028 . 1 . . 213 . . 21 ARG N . 50745 1 160 . 1 . 1 22 22 SER H H 1 7.871 0.006 . 1 . . 90 . . 22 SER H . 50745 1 161 . 1 . 1 22 22 SER HA H 1 4.155 0.003 . 1 . . 824 . . 22 SER HA . 50745 1 162 . 1 . 1 22 22 SER HB2 H 1 3.877 0.013 . 2 . . 825 . . 22 SER HB2 . 50745 1 163 . 1 . 1 22 22 SER HB3 H 1 3.877 0.013 . 2 . . 826 . . 22 SER HB3 . 50745 1 164 . 1 . 1 22 22 SER C C 13 176.826 . . 1 . . 709 . . 22 SER C . 50745 1 165 . 1 . 1 22 22 SER CA C 13 61.543 0.057 . 1 . . 402 . . 22 SER CA . 50745 1 166 . 1 . 1 22 22 SER CB C 13 62.536 0.089 . 1 . . 253 . . 22 SER CB . 50745 1 167 . 1 . 1 22 22 SER N N 15 113.920 0.033 . 1 . . 91 . . 22 SER N . 50745 1 168 . 1 . 1 23 23 LEU H H 1 7.509 0.004 . 1 . . 26 . . 23 LEU H . 50745 1 169 . 1 . 1 23 23 LEU HA H 1 4.230 0.012 . 1 . . 827 . . 23 LEU HA . 50745 1 170 . 1 . 1 23 23 LEU HB2 H 1 2.127 0.006 . 2 . . 828 . . 23 LEU HB2 . 50745 1 171 . 1 . 1 23 23 LEU HB3 H 1 1.655 0.013 . 2 . . 830 . . 23 LEU HB3 . 50745 1 172 . 1 . 1 23 23 LEU C C 13 177.591 0.023 . 1 . . 369 . . 23 LEU C . 50745 1 173 . 1 . 1 23 23 LEU CA C 13 57.923 0.046 . 1 . . 370 . . 23 LEU CA . 50745 1 174 . 1 . 1 23 23 LEU CB C 13 41.321 0.019 . 1 . . 273 . . 23 LEU CB . 50745 1 175 . 1 . 1 23 23 LEU N N 15 125.223 0.028 . 1 . . 27 . . 23 LEU N . 50745 1 176 . 1 . 1 24 24 GLU H H 1 8.390 0.006 . 1 . . 163 . . 24 GLU H . 50745 1 177 . 1 . 1 24 24 GLU HA H 1 3.463 0.011 . 1 . . 829 . . 24 GLU HA . 50745 1 178 . 1 . 1 24 24 GLU HB2 H 1 1.119 0.012 . 2 . . 831 . . 24 GLU HB2 . 50745 1 179 . 1 . 1 24 24 GLU HB3 H 1 1.507 0.001 . 2 . . 832 . . 24 GLU HB3 . 50745 1 180 . 1 . 1 24 24 GLU C C 13 178.162 0.01 . 1 . . 371 . . 24 GLU C . 50745 1 181 . 1 . 1 24 24 GLU CA C 13 59.849 0.088 . 1 . . 372 . . 24 GLU CA . 50745 1 182 . 1 . 1 24 24 GLU CB C 13 28.698 0.056 . 1 . . 241 . . 24 GLU CB . 50745 1 183 . 1 . 1 24 24 GLU N N 15 120.598 0.048 . 1 . . 164 . . 24 GLU N . 50745 1 184 . 1 . 1 25 25 ASN H H 1 7.908 0.004 . 1 . . 68 . . 25 ASN H . 50745 1 185 . 1 . 1 25 25 ASN HA H 1 4.246 0.01 . 1 . . 835 . . 25 ASN HA . 50745 1 186 . 1 . 1 25 25 ASN HB2 H 1 2.745 0.011 . 1 . . 833 . . 25 ASN HB2 . 50745 1 187 . 1 . 1 25 25 ASN HB3 H 1 2.745 0.011 . 1 . . 834 . . 25 ASN HB3 . 50745 1 188 . 1 . 1 25 25 ASN HD21 H 1 6.810 0.0 . 1 . . 606 . . 25 ASN HD21 . 50745 1 189 . 1 . 1 25 25 ASN HD22 H 1 7.674 0.001 . 1 . . 607 . . 25 ASN HD22 . 50745 1 190 . 1 . 1 25 25 ASN C C 13 176.897 0.022 . 1 . . 336 . . 25 ASN C . 50745 1 191 . 1 . 1 25 25 ASN CA C 13 56.568 0.057 . 1 . . 335 . . 25 ASN CA . 50745 1 192 . 1 . 1 25 25 ASN CB C 13 38.560 0.085 . 1 . . 267 . . 25 ASN CB . 50745 1 193 . 1 . 1 25 25 ASN N N 15 115.168 0.031 . 1 . . 69 . . 25 ASN N . 50745 1 194 . 1 . 1 25 25 ASN ND2 N 15 112.964 0.128 . 1 . . 9 . . 25 ASN ND2 . 50745 1 195 . 1 . 1 26 26 ALA H H 1 8.133 0.003 . 1 . . 130 . . 26 ALA H . 50745 1 196 . 1 . 1 26 26 ALA HA H 1 4.142 0.003 . 1 . . 836 . . 26 ALA HA . 50745 1 197 . 1 . 1 26 26 ALA HB1 H 1 1.714 0.008 . 1 . . 837 . . 26 ALA HB1 . 50745 1 198 . 1 . 1 26 26 ALA HB2 H 1 1.714 0.008 . 1 . . 837 . . 26 ALA HB2 . 50745 1 199 . 1 . 1 26 26 ALA HB3 H 1 1.714 0.008 . 1 . . 837 . . 26 ALA HB3 . 50745 1 200 . 1 . 1 26 26 ALA C C 13 181.149 0.018 . 1 . . 297 . . 26 ALA C . 50745 1 201 . 1 . 1 26 26 ALA CA C 13 55.371 0.039 . 1 . . 300 . . 26 ALA CA . 50745 1 202 . 1 . 1 26 26 ALA CB C 13 17.763 0.076 . 1 . . 272 . . 26 ALA CB . 50745 1 203 . 1 . 1 26 26 ALA N N 15 121.929 0.029 . 1 . . 131 . . 26 ALA N . 50745 1 204 . 1 . 1 27 27 ILE H H 1 8.558 0.003 . 1 . . 210 . . 27 ILE H . 50745 1 205 . 1 . 1 27 27 ILE HA H 1 3.868 0.006 . 1 . . 838 . . 27 ILE HA . 50745 1 206 . 1 . 1 27 27 ILE HB H 1 2.326 0.008 . 1 . . 839 . . 27 ILE HB . 50745 1 207 . 1 . 1 27 27 ILE C C 13 177.326 0.013 . 1 . . 338 . . 27 ILE C . 50745 1 208 . 1 . 1 27 27 ILE CA C 13 66.270 0.058 . 1 . . 337 . . 27 ILE CA . 50745 1 209 . 1 . 1 27 27 ILE CB C 13 38.394 0.067 . 1 . . 262 . . 27 ILE CB . 50745 1 210 . 1 . 1 27 27 ILE N N 15 118.737 0.047 . 1 . . 211 . . 27 ILE N . 50745 1 211 . 1 . 1 28 28 ARG H H 1 8.571 0.002 . 1 . . 194 . . 28 ARG H . 50745 1 212 . 1 . 1 28 28 ARG HA H 1 4.101 0.01 . 1 . . 840 . . 28 ARG HA . 50745 1 213 . 1 . 1 28 28 ARG HB2 H 1 1.890 0.012 . 1 . . 841 . . 28 ARG HB2 . 50745 1 214 . 1 . 1 28 28 ARG HB3 H 1 1.890 0.012 . 1 . . 842 . . 28 ARG HB3 . 50745 1 215 . 1 . 1 28 28 ARG C C 13 178.923 0.029 . 1 . . 341 . . 28 ARG C . 50745 1 216 . 1 . 1 28 28 ARG CA C 13 60.104 0.089 . 1 . . 340 . . 28 ARG CA . 50745 1 217 . 1 . 1 28 28 ARG CB C 13 30.077 0.009 . 1 . . 339 . . 28 ARG CB . 50745 1 218 . 1 . 1 28 28 ARG N N 15 119.360 0.042 . 1 . . 195 . . 28 ARG N . 50745 1 219 . 1 . 1 29 29 MET H H 1 8.004 0.004 . 1 . . 196 . . 29 MET H . 50745 1 220 . 1 . 1 29 29 MET HA H 1 4.183 0.005 . 1 . . 847 . . 29 MET HA . 50745 1 221 . 1 . 1 29 29 MET HB2 H 1 2.061 0.022 . 2 . . 850 . . 29 MET HB2 . 50745 1 222 . 1 . 1 29 29 MET HB3 H 1 2.630 0.006 . 2 . . 852 . . 29 MET HB3 . 50745 1 223 . 1 . 1 29 29 MET C C 13 177.800 0.016 . 1 . . 342 . . 29 MET C . 50745 1 224 . 1 . 1 29 29 MET CA C 13 57.121 0.046 . 1 . . 343 . . 29 MET CA . 50745 1 225 . 1 . 1 29 29 MET CB C 13 32.618 0.059 . 1 . . 250 . . 29 MET CB . 50745 1 226 . 1 . 1 29 29 MET N N 15 114.486 0.022 . 1 . . 197 . . 29 MET N . 50745 1 227 . 1 . 1 30 30 LYS H H 1 7.407 0.003 . 1 . . 159 . . 30 LYS H . 50745 1 228 . 1 . 1 30 30 LYS HA H 1 3.805 0.012 . 1 . . 851 . . 30 LYS HA . 50745 1 229 . 1 . 1 30 30 LYS HB2 H 1 0.950 0.005 . 2 . . 853 . . 30 LYS HB2 . 50745 1 230 . 1 . 1 30 30 LYS HB3 H 1 1.147 0.003 . 2 . . 854 . . 30 LYS HB3 . 50745 1 231 . 1 . 1 30 30 LYS C C 13 175.618 0.021 . 1 . . 345 . . 30 LYS C . 50745 1 232 . 1 . 1 30 30 LYS CA C 13 56.050 0.039 . 1 . . 344 . . 30 LYS CA . 50745 1 233 . 1 . 1 30 30 LYS CB C 13 32.507 0.025 . 1 . . 279 . . 30 LYS CB . 50745 1 234 . 1 . 1 30 30 LYS N N 15 120.836 0.027 . 1 . . 160 . . 30 LYS N . 50745 1 235 . 1 . 1 31 31 PHE H H 1 7.719 0.004 . 1 . . 46 . . 31 PHE H . 50745 1 236 . 1 . 1 31 31 PHE HA H 1 4.949 . . 1 . . 855 . . 31 PHE HA . 50745 1 237 . 1 . 1 31 31 PHE HB2 H 1 2.856 . . 1 . . 856 . . 31 PHE HB2 . 50745 1 238 . 1 . 1 31 31 PHE HB3 H 1 2.856 . . 1 . . 857 . . 31 PHE HB3 . 50745 1 239 . 1 . 1 31 31 PHE C C 13 173.395 . . 1 . . 347 . . 31 PHE C . 50745 1 240 . 1 . 1 31 31 PHE CA C 13 54.504 0.035 . 1 . . 346 . . 31 PHE CA . 50745 1 241 . 1 . 1 31 31 PHE CB C 13 39.575 . . 1 . . 278 . . 31 PHE CB . 50745 1 242 . 1 . 1 31 31 PHE N N 15 115.823 0.042 . 1 . . 47 . . 31 PHE N . 50745 1 243 . 1 . 1 32 32 PRO HA H 1 4.640 . . 1 . . 860 . . 32 PRO HA . 50745 1 244 . 1 . 1 32 32 PRO HB2 H 1 1.926 0.005 . 2 . . 858 . . 32 PRO HB2 . 50745 1 245 . 1 . 1 32 32 PRO HB3 H 1 2.324 . . 2 . . 859 . . 32 PRO HB3 . 50745 1 246 . 1 . 1 32 32 PRO C C 13 178.293 0.029 . 1 . . 523 . . 32 PRO C . 50745 1 247 . 1 . 1 32 32 PRO CA C 13 64.976 0.083 . 1 . . 524 . . 32 PRO CA . 50745 1 248 . 1 . 1 32 32 PRO CB C 13 32.054 0.057 . 1 . . 526 . . 32 PRO CB . 50745 1 249 . 1 . 1 33 33 ASN H H 1 8.801 0.006 . 1 . . 54 . . 33 ASN H . 50745 1 250 . 1 . 1 33 33 ASN HA H 1 4.872 0.002 . 1 . . 861 . . 33 ASN HA . 50745 1 251 . 1 . 1 33 33 ASN HB2 H 1 2.790 0.001 . 2 . . 863 . . 33 ASN HB2 . 50745 1 252 . 1 . 1 33 33 ASN HB3 H 1 3.020 0.002 . 2 . . 864 . . 33 ASN HB3 . 50745 1 253 . 1 . 1 33 33 ASN HD21 H 1 7.663 0.001 . 1 . . 593 . . 33 ASN HD21 . 50745 1 254 . 1 . 1 33 33 ASN HD22 H 1 7.014 0.001 . 1 . . 595 . . 33 ASN HD22 . 50745 1 255 . 1 . 1 33 33 ASN C C 13 174.358 0.01 . 1 . . 510 . . 33 ASN C . 50745 1 256 . 1 . 1 33 33 ASN CA C 13 53.119 0.095 . 1 . . 442 . . 33 ASN CA . 50745 1 257 . 1 . 1 33 33 ASN CB C 13 38.882 0.022 . 1 . . 443 . . 33 ASN CB . 50745 1 258 . 1 . 1 33 33 ASN N N 15 115.509 0.019 . 1 . . 55 . . 33 ASN N . 50745 1 259 . 1 . 1 33 33 ASN ND2 N 15 113.609 0.127 . 1 . . 594 . . 33 ASN ND2 . 50745 1 260 . 1 . 1 34 34 ALA H H 1 7.293 0.003 . 1 . . 100 . . 34 ALA H . 50745 1 261 . 1 . 1 34 34 ALA HA H 1 4.482 0.015 . 1 . . 862 . . 34 ALA HA . 50745 1 262 . 1 . 1 34 34 ALA HB1 H 1 1.425 0.012 . 1 . . 759 . . 34 ALA HB1 . 50745 1 263 . 1 . 1 34 34 ALA HB2 H 1 1.425 0.012 . 1 . . 759 . . 34 ALA HB2 . 50745 1 264 . 1 . 1 34 34 ALA HB3 H 1 1.425 0.012 . 1 . . 759 . . 34 ALA HB3 . 50745 1 265 . 1 . 1 34 34 ALA C C 13 176.641 0.029 . 1 . . 392 . . 34 ALA C . 50745 1 266 . 1 . 1 34 34 ALA CA C 13 51.461 0.096 . 1 . . 391 . . 34 ALA CA . 50745 1 267 . 1 . 1 34 34 ALA CB C 13 22.268 0.087 . 1 . . 393 . . 34 ALA CB . 50745 1 268 . 1 . 1 34 34 ALA N N 15 122.241 0.003 . 1 . . 101 . . 34 ALA N . 50745 1 269 . 1 . 1 35 35 ASP H H 1 8.757 0.003 . 1 . . 58 . . 35 ASP H . 50745 1 270 . 1 . 1 35 35 ASP HA H 1 4.712 0.002 . 1 . . 865 . . 35 ASP HA . 50745 1 271 . 1 . 1 35 35 ASP HB2 H 1 2.476 0.013 . 2 . . 760 . . 35 ASP HB2 . 50745 1 272 . 1 . 1 35 35 ASP HB3 H 1 2.867 0.011 . 2 . . 761 . . 35 ASP HB3 . 50745 1 273 . 1 . 1 35 35 ASP C C 13 173.944 0.032 . 1 . . 389 . . 35 ASP C . 50745 1 274 . 1 . 1 35 35 ASP CA C 13 53.454 0.033 . 1 . . 390 . . 35 ASP CA . 50745 1 275 . 1 . 1 35 35 ASP CB C 13 39.613 0.037 . 1 . . 264 . . 35 ASP CB . 50745 1 276 . 1 . 1 35 35 ASP N N 15 123.371 0.033 . 1 . . 59 . . 35 ASP N . 50745 1 277 . 1 . 1 36 36 ILE H H 1 7.571 0.003 . 1 . . 187 . . 36 ILE H . 50745 1 278 . 1 . 1 36 36 ILE HA H 1 4.490 0.01 . 1 . . 866 . . 36 ILE HA . 50745 1 279 . 1 . 1 36 36 ILE HB H 1 1.434 0.015 . 1 . . 867 . . 36 ILE HB . 50745 1 280 . 1 . 1 36 36 ILE C C 13 175.046 0.009 . 1 . . 386 . . 36 ILE C . 50745 1 281 . 1 . 1 36 36 ILE CA C 13 59.842 0.049 . 1 . . 385 . . 36 ILE CA . 50745 1 282 . 1 . 1 36 36 ILE CB C 13 40.210 0.079 . 1 . . 248 . . 36 ILE CB . 50745 1 283 . 1 . 1 36 36 ILE N N 15 123.654 0.028 . 1 . . 188 . . 36 ILE N . 50745 1 284 . 1 . 1 37 37 LYS H H 1 8.773 0.002 . 1 . . 111 . . 37 LYS H . 50745 1 285 . 1 . 1 37 37 LYS HA H 1 4.679 0.01 . 1 . . 870 . . 37 LYS HA . 50745 1 286 . 1 . 1 37 37 LYS HB2 H 1 1.754 0.012 . 1 . . 871 . . 37 LYS HB2 . 50745 1 287 . 1 . 1 37 37 LYS HB3 H 1 1.754 0.012 . 1 . . 872 . . 37 LYS HB3 . 50745 1 288 . 1 . 1 37 37 LYS C C 13 174.805 0.024 . 1 . . 490 . . 37 LYS C . 50745 1 289 . 1 . 1 37 37 LYS CA C 13 54.346 0.012 . 1 . . 437 . . 37 LYS CA . 50745 1 290 . 1 . 1 37 37 LYS CB C 13 34.034 0.033 . 1 . . 249 . . 37 LYS CB . 50745 1 291 . 1 . 1 37 37 LYS N N 15 127.979 0.032 . 1 . . 112 . . 37 LYS N . 50745 1 292 . 1 . 1 38 38 PHE H H 1 8.981 0.002 . 1 . . 82 . . 38 PHE H . 50745 1 293 . 1 . 1 38 38 PHE HA H 1 5.649 0.006 . 1 . . 873 . . 38 PHE HA . 50745 1 294 . 1 . 1 38 38 PHE HB2 H 1 3.551 0.009 . 2 . . 874 . . 38 PHE HB2 . 50745 1 295 . 1 . 1 38 38 PHE HB3 H 1 2.952 0.009 . 2 . . 875 . . 38 PHE HB3 . 50745 1 296 . 1 . 1 38 38 PHE C C 13 176.481 0.027 . 1 . . 308 . . 38 PHE C . 50745 1 297 . 1 . 1 38 38 PHE CA C 13 57.831 0.059 . 1 . . 309 . . 38 PHE CA . 50745 1 298 . 1 . 1 38 38 PHE CB C 13 41.555 0.018 . 1 . . 486 . . 38 PHE CB . 50745 1 299 . 1 . 1 38 38 PHE N N 15 124.257 0.041 . 1 . . 83 . . 38 PHE N . 50745 1 300 . 1 . 1 39 39 SER H H 1 9.492 0.003 . 1 . . 30 . . 39 SER H . 50745 1 301 . 1 . 1 39 39 SER HA H 1 4.842 0.01 . 1 . . 843 . . 39 SER HA . 50745 1 302 . 1 . 1 39 39 SER HB2 H 1 3.868 0.008 . 2 . . 844 . . 39 SER HB2 . 50745 1 303 . 1 . 1 39 39 SER HB3 H 1 4.169 0.014 . 2 . . 845 . . 39 SER HB3 . 50745 1 304 . 1 . 1 39 39 SER C C 13 172.111 0.001 . 1 . . 301 . . 39 SER C . 50745 1 305 . 1 . 1 39 39 SER CA C 13 57.649 0.045 . 1 . . 304 . . 39 SER CA . 50745 1 306 . 1 . 1 39 39 SER CB C 13 65.881 0.033 . 1 . . 263 . . 39 SER CB . 50745 1 307 . 1 . 1 39 39 SER N N 15 117.652 0.041 . 1 . . 31 . . 39 SER N . 50745 1 308 . 1 . 1 40 40 PHE H H 1 8.041 0.006 . 1 . . 96 . . 40 PHE H . 50745 1 309 . 1 . 1 40 40 PHE HA H 1 5.301 0.009 . 1 . . 846 . . 40 PHE HA . 50745 1 310 . 1 . 1 40 40 PHE HB2 H 1 2.512 0.013 . 1 . . 848 . . 40 PHE HB2 . 50745 1 311 . 1 . 1 40 40 PHE HB3 H 1 2.512 0.013 . 1 . . 849 . . 40 PHE HB3 . 50745 1 312 . 1 . 1 40 40 PHE C C 13 173.994 0.015 . 1 . . 302 . . 40 PHE C . 50745 1 313 . 1 . 1 40 40 PHE CA C 13 55.508 0.043 . 1 . . 303 . . 40 PHE CA . 50745 1 314 . 1 . 1 40 40 PHE CB C 13 41.684 0.038 . 1 . . 236 . . 40 PHE CB . 50745 1 315 . 1 . 1 40 40 PHE N N 15 114.494 0.044 . 1 . . 97 . . 40 PHE N . 50745 1 316 . 1 . 1 41 41 GLU H H 1 8.483 0.003 . 1 . . 121 . . 41 GLU H . 50745 1 317 . 1 . 1 41 41 GLU HA H 1 4.178 0.006 . 1 . . 876 . . 41 GLU HA . 50745 1 318 . 1 . 1 41 41 GLU HB2 H 1 1.903 0.016 . 1 . . 877 . . 41 GLU HB2 . 50745 1 319 . 1 . 1 41 41 GLU HB3 H 1 1.903 0.016 . 1 . . 878 . . 41 GLU HB3 . 50745 1 320 . 1 . 1 41 41 GLU HG2 H 1 2.168 . . 1 . . 879 . . 41 GLU HG2 . 50745 1 321 . 1 . 1 41 41 GLU HG3 H 1 2.168 . . 1 . . 880 . . 41 GLU HG3 . 50745 1 322 . 1 . 1 41 41 GLU C C 13 171.938 0.009 . 1 . . 305 . . 41 GLU C . 50745 1 323 . 1 . 1 41 41 GLU CA C 13 55.477 0.034 . 1 . . 306 . . 41 GLU CA . 50745 1 324 . 1 . 1 41 41 GLU CB C 13 33.505 0.096 . 1 . . 247 . . 41 GLU CB . 50745 1 325 . 1 . 1 41 41 GLU N N 15 121.371 0.043 . 1 . . 122 . . 41 GLU N . 50745 1 326 . 1 . 1 42 42 ALA H H 1 8.424 0.002 . 1 . . 94 . . 42 ALA H . 50745 1 327 . 1 . 1 42 42 ALA HA H 1 4.937 0.005 . 1 . . 882 . . 42 ALA HA . 50745 1 328 . 1 . 1 42 42 ALA HB1 H 1 1.017 0.013 . 1 . . 881 . . 42 ALA HB1 . 50745 1 329 . 1 . 1 42 42 ALA HB2 H 1 1.017 0.013 . 1 . . 881 . . 42 ALA HB2 . 50745 1 330 . 1 . 1 42 42 ALA HB3 H 1 1.017 0.013 . 1 . . 881 . . 42 ALA HB3 . 50745 1 331 . 1 . 1 42 42 ALA C C 13 178.875 0.033 . 1 . . 723 . . 42 ALA C . 50745 1 332 . 1 . 1 42 42 ALA CA C 13 48.544 0.042 . 1 . . 307 . . 42 ALA CA . 50745 1 333 . 1 . 1 42 42 ALA CB C 13 20.362 0.044 . 1 . . 722 . . 42 ALA CB . 50745 1 334 . 1 . 1 42 42 ALA N N 15 127.501 0.02 . 1 . . 95 . . 42 ALA N . 50745 1 335 . 1 . 1 43 43 THR H H 1 9.037 0.004 . 1 . . 701 . . 43 THR H . 50745 1 336 . 1 . 1 43 43 THR HA H 1 4.621 0.014 . 1 . . 883 . . 43 THR HA . 50745 1 337 . 1 . 1 43 43 THR HB H 1 4.621 0.014 . 1 . . 884 . . 43 THR HB . 50745 1 338 . 1 . 1 43 43 THR C C 13 174.213 . . 1 . . 724 . . 43 THR C . 50745 1 339 . 1 . 1 43 43 THR CA C 13 59.783 0.063 . 1 . . 725 . . 43 THR CA . 50745 1 340 . 1 . 1 43 43 THR CB C 13 68.206 . . 1 . . 726 . . 43 THR CB . 50745 1 341 . 1 . 1 43 43 THR N N 15 117.835 0.037 . 1 . . 702 . . 43 THR N . 50745 1 342 . 1 . 1 44 44 PRO HA H 1 4.398 . . 1 . . 885 . . 44 PRO HA . 50745 1 343 . 1 . 1 44 44 PRO HB2 H 1 2.334 . . 2 . . 887 . . 44 PRO HB2 . 50745 1 344 . 1 . 1 44 44 PRO HB3 H 1 1.986 0.0 . 2 . . 888 . . 44 PRO HB3 . 50745 1 345 . 1 . 1 44 44 PRO C C 13 177.616 0.01 . 1 . . 741 . . 44 PRO C . 50745 1 346 . 1 . 1 44 44 PRO CA C 13 64.321 0.033 . 1 . . 743 . . 44 PRO CA . 50745 1 347 . 1 . 1 44 44 PRO CB C 13 32.120 0.001 . 1 . . 742 . . 44 PRO CB . 50745 1 348 . 1 . 1 45 45 GLN H H 1 7.774 0.005 . 1 . . 705 . . 45 GLN H . 50745 1 349 . 1 . 1 45 45 GLN HA H 1 4.478 0.009 . 1 . . 886 . . 45 GLN HA . 50745 1 350 . 1 . 1 45 45 GLN HB2 H 1 1.979 0.009 . 2 . . 889 . . 45 GLN HB2 . 50745 1 351 . 1 . 1 45 45 GLN HB3 H 1 2.063 0.009 . 2 . . 890 . . 45 GLN HB3 . 50745 1 352 . 1 . 1 45 45 GLN HE21 H 1 7.502 0.002 . 1 . . 634 . . 45 GLN HE21 . 50745 1 353 . 1 . 1 45 45 GLN HE22 H 1 6.867 0.001 . 1 . . 635 . . 45 GLN HE22 . 50745 1 354 . 1 . 1 45 45 GLN C C 13 174.838 0.022 . 1 . . 734 . . 45 GLN C . 50745 1 355 . 1 . 1 45 45 GLN CA C 13 53.856 0.037 . 1 . . 736 . . 45 GLN CA . 50745 1 356 . 1 . 1 45 45 GLN CB C 13 29.937 0.073 . 1 . . 636 . . 45 GLN CB . 50745 1 357 . 1 . 1 45 45 GLN CG C 13 33.920 0.08 . 1 . . 637 . . 45 GLN CG . 50745 1 358 . 1 . 1 45 45 GLN N N 15 115.721 0.025 . 1 . . 706 . . 45 GLN N . 50745 1 359 . 1 . 1 45 45 GLN NE2 N 15 112.004 0.155 . 1 . . 633 . . 45 GLN NE2 . 50745 1 360 . 1 . 1 46 46 ALA H H 1 8.445 0.005 . 1 . . 703 . . 46 ALA H . 50745 1 361 . 1 . 1 46 46 ALA C C 13 177.446 . . 1 . . 738 . . 46 ALA C . 50745 1 362 . 1 . 1 46 46 ALA CA C 13 52.981 0.086 . 1 . . 737 . . 46 ALA CA . 50745 1 363 . 1 . 1 46 46 ALA CB C 13 17.521 . . 1 . . 739 . . 46 ALA CB . 50745 1 364 . 1 . 1 46 46 ALA N N 15 123.508 0.026 . 1 . . 704 . . 46 ALA N . 50745 1 365 . 1 . 1 47 47 THR HA H 1 4.045 . . 1 . . 891 . . 47 THR HA . 50745 1 366 . 1 . 1 47 47 THR C C 13 176.534 0.026 . 1 . . 745 . . 47 THR C . 50745 1 367 . 1 . 1 47 47 THR CA C 13 62.552 0.058 . 1 . . 746 . . 47 THR CA . 50745 1 368 . 1 . 1 48 48 GLY H H 1 9.948 0.005 . 1 . . 693 . . 48 GLY H . 50745 1 369 . 1 . 1 48 48 GLY HA2 H 1 4.192 . . 2 . . 892 . . 48 GLY HA2 . 50745 1 370 . 1 . 1 48 48 GLY HA3 H 1 3.902 . . 2 . . 893 . . 48 GLY HA3 . 50745 1 371 . 1 . 1 48 48 GLY C C 13 174.636 0.033 . 1 . . 733 . . 48 GLY C . 50745 1 372 . 1 . 1 48 48 GLY CA C 13 45.688 0.033 . 1 . . 732 . . 48 GLY CA . 50745 1 373 . 1 . 1 48 48 GLY N N 15 115.477 0.046 . 1 . . 694 . . 48 GLY N . 50745 1 374 . 1 . 1 49 49 PHE H H 1 7.554 0.004 . 1 . . 691 . . 49 PHE H . 50745 1 375 . 1 . 1 49 49 PHE HA H 1 4.710 0.017 . 1 . . 894 . . 49 PHE HA . 50745 1 376 . 1 . 1 49 49 PHE HB2 H 1 2.927 0.011 . 2 . . 895 . . 49 PHE HB2 . 50745 1 377 . 1 . 1 49 49 PHE HB3 H 1 3.467 0.006 . 2 . . 896 . . 49 PHE HB3 . 50745 1 378 . 1 . 1 49 49 PHE C C 13 176.859 0.018 . 1 . . 729 . . 49 PHE C . 50745 1 379 . 1 . 1 49 49 PHE CA C 13 55.546 0.058 . 1 . . 727 . . 49 PHE CA . 50745 1 380 . 1 . 1 49 49 PHE CB C 13 38.334 0.028 . 1 . . 728 . . 49 PHE CB . 50745 1 381 . 1 . 1 49 49 PHE N N 15 118.501 0.03 . 1 . . 692 . . 49 PHE N . 50745 1 382 . 1 . 1 50 50 PHE H H 1 9.850 0.002 . 1 . . 699 . . 50 PHE H . 50745 1 383 . 1 . 1 50 50 PHE HA H 1 4.811 0.021 . 1 . . 899 . . 50 PHE HA . 50745 1 384 . 1 . 1 50 50 PHE HB2 H 1 3.579 0.01 . 2 . . 897 . . 50 PHE HB2 . 50745 1 385 . 1 . 1 50 50 PHE HB3 H 1 3.169 . . 2 . . 898 . . 50 PHE HB3 . 50745 1 386 . 1 . 1 50 50 PHE C C 13 172.810 0.019 . 1 . . 366 . . 50 PHE C . 50745 1 387 . 1 . 1 50 50 PHE CA C 13 62.374 0.035 . 1 . . 367 . . 50 PHE CA . 50745 1 388 . 1 . 1 50 50 PHE CB C 13 38.980 0.059 . 1 . . 257 . . 50 PHE CB . 50745 1 389 . 1 . 1 50 50 PHE N N 15 121.927 0.039 . 1 . . 700 . . 50 PHE N . 50745 1 390 . 1 . 1 51 51 GLU H H 1 9.529 0.002 . 1 . . 86 . . 51 GLU H . 50745 1 391 . 1 . 1 51 51 GLU HA H 1 5.424 0.014 . 1 . . 900 . . 51 GLU HA . 50745 1 392 . 1 . 1 51 51 GLU HB2 H 1 2.377 0.019 . 1 . . 902 . . 51 GLU HB2 . 50745 1 393 . 1 . 1 51 51 GLU HB3 H 1 2.377 0.019 . 1 . . 903 . . 51 GLU HB3 . 50745 1 394 . 1 . 1 51 51 GLU C C 13 175.378 0.005 . 1 . . 359 . . 51 GLU C . 50745 1 395 . 1 . 1 51 51 GLU CA C 13 53.736 0.06 . 1 . . 360 . . 51 GLU CA . 50745 1 396 . 1 . 1 51 51 GLU CB C 13 31.965 0.078 . 1 . . 258 . . 51 GLU CB . 50745 1 397 . 1 . 1 51 51 GLU N N 15 128.767 0.037 . 1 . . 87 . . 51 GLU N . 50745 1 398 . 1 . 1 52 52 VAL H H 1 9.657 0.005 . 1 . . 36 . . 52 VAL H . 50745 1 399 . 1 . 1 52 52 VAL HA H 1 4.765 0.012 . 1 . . 901 . . 52 VAL HA . 50745 1 400 . 1 . 1 52 52 VAL HB H 1 2.352 0.01 . 1 . . 904 . . 52 VAL HB . 50745 1 401 . 1 . 1 52 52 VAL HG11 H 1 1.028 0.019 . 1 . . 905 . . 52 VAL HG11 . 50745 1 402 . 1 . 1 52 52 VAL HG12 H 1 1.028 0.019 . 1 . . 905 . . 52 VAL HG12 . 50745 1 403 . 1 . 1 52 52 VAL HG13 H 1 1.028 0.019 . 1 . . 905 . . 52 VAL HG13 . 50745 1 404 . 1 . 1 52 52 VAL HG21 H 1 1.028 0.019 . 1 . . 906 . . 52 VAL HG21 . 50745 1 405 . 1 . 1 52 52 VAL HG22 H 1 1.028 0.019 . 1 . . 906 . . 52 VAL HG22 . 50745 1 406 . 1 . 1 52 52 VAL HG23 H 1 1.028 0.019 . 1 . . 906 . . 52 VAL HG23 . 50745 1 407 . 1 . 1 52 52 VAL C C 13 174.527 0.025 . 1 . . 362 . . 52 VAL C . 50745 1 408 . 1 . 1 52 52 VAL CA C 13 61.749 0.059 . 1 . . 363 . . 52 VAL CA . 50745 1 409 . 1 . 1 52 52 VAL CB C 13 33.808 0.012 . 1 . . 243 . . 52 VAL CB . 50745 1 410 . 1 . 1 52 52 VAL N N 15 123.958 0.042 . 1 . . 37 . . 52 VAL N . 50745 1 411 . 1 . 1 53 53 GLU H H 1 9.845 0.003 . 1 . . 20 . . 53 GLU H . 50745 1 412 . 1 . 1 53 53 GLU HA H 1 5.568 0.006 . 1 . . 907 . . 53 GLU HA . 50745 1 413 . 1 . 1 53 53 GLU HB2 H 1 2.249 0.02 . 2 . . 908 . . 53 GLU HB2 . 50745 1 414 . 1 . 1 53 53 GLU HB3 H 1 1.647 0.003 . 2 . . 910 . . 53 GLU HB3 . 50745 1 415 . 1 . 1 53 53 GLU HG2 H 1 1.745 . . 1 . . 909 . . 53 GLU HG2 . 50745 1 416 . 1 . 1 53 53 GLU C C 13 176.261 0.013 . 1 . . 364 . . 53 GLU C . 50745 1 417 . 1 . 1 53 53 GLU CA C 13 54.026 0.021 . 1 . . 361 . . 53 GLU CA . 50745 1 418 . 1 . 1 53 53 GLU CB C 13 33.904 0.01 . 1 . . 231 . . 53 GLU CB . 50745 1 419 . 1 . 1 53 53 GLU N N 15 128.641 0.038 . 1 . . 21 . . 53 GLU N . 50745 1 420 . 1 . 1 54 54 VAL H H 1 8.783 0.004 . 1 . . 155 . . 54 VAL H . 50745 1 421 . 1 . 1 54 54 VAL HA H 1 4.746 0.014 . 1 . . 911 . . 54 VAL HA . 50745 1 422 . 1 . 1 54 54 VAL HB H 1 1.982 0.007 . 1 . . 913 . . 54 VAL HB . 50745 1 423 . 1 . 1 54 54 VAL HG11 H 1 0.708 . . 2 . . 914 . . 54 VAL HG11 . 50745 1 424 . 1 . 1 54 54 VAL HG12 H 1 0.708 . . 2 . . 914 . . 54 VAL HG12 . 50745 1 425 . 1 . 1 54 54 VAL HG13 H 1 0.708 . . 2 . . 914 . . 54 VAL HG13 . 50745 1 426 . 1 . 1 54 54 VAL HG21 H 1 0.916 . . 2 . . 915 . . 54 VAL HG21 . 50745 1 427 . 1 . 1 54 54 VAL HG22 H 1 0.916 . . 2 . . 915 . . 54 VAL HG22 . 50745 1 428 . 1 . 1 54 54 VAL HG23 H 1 0.916 . . 2 . . 915 . . 54 VAL HG23 . 50745 1 429 . 1 . 1 54 54 VAL C C 13 176.191 0.05 . 1 . . 365 . . 54 VAL C . 50745 1 430 . 1 . 1 54 54 VAL CA C 13 61.000 0.02 . 1 . . 536 . . 54 VAL CA . 50745 1 431 . 1 . 1 54 54 VAL CB C 13 33.666 0.052 . 1 . . 242 . . 54 VAL CB . 50745 1 432 . 1 . 1 54 54 VAL N N 15 120.860 0.022 . 1 . . 156 . . 54 VAL N . 50745 1 433 . 1 . 1 55 55 ASN H H 1 10.003 0.003 . 1 . . 80 . . 55 ASN H . 50745 1 434 . 1 . 1 55 55 ASN HA H 1 4.523 0.009 . 1 . . 916 . . 55 ASN HA . 50745 1 435 . 1 . 1 55 55 ASN HB2 H 1 3.309 0.015 . 2 . . 917 . . 55 ASN HB2 . 50745 1 436 . 1 . 1 55 55 ASN HB3 H 1 2.859 0.009 . 2 . . 922 . . 55 ASN HB3 . 50745 1 437 . 1 . 1 55 55 ASN HD21 H 1 7.834 0.0 . 1 . . 119 . . 55 ASN HD21 . 50745 1 438 . 1 . 1 55 55 ASN HD22 H 1 7.033 0.0 . 1 . . 127 . . 55 ASN HD22 . 50745 1 439 . 1 . 1 55 55 ASN C C 13 175.734 0.004 . 1 . . 446 . . 55 ASN C . 50745 1 440 . 1 . 1 55 55 ASN CA C 13 53.902 0.038 . 1 . . 448 . . 55 ASN CA . 50745 1 441 . 1 . 1 55 55 ASN CB C 13 36.661 0.057 . 1 . . 282 . . 55 ASN CB . 50745 1 442 . 1 . 1 55 55 ASN N N 15 130.574 0.034 . 1 . . 81 . . 55 ASN N . 50745 1 443 . 1 . 1 55 55 ASN ND2 N 15 110.707 0.002 . 1 . . 120 . . 55 ASN ND2 . 50745 1 444 . 1 . 1 56 56 GLY H H 1 9.092 0.005 . 1 . . 198 . . 56 GLY H . 50745 1 445 . 1 . 1 56 56 GLY HA2 H 1 3.678 0.009 . 2 . . 923 . . 56 GLY HA2 . 50745 1 446 . 1 . 1 56 56 GLY HA3 H 1 4.091 0.008 . 2 . . 924 . . 56 GLY HA3 . 50745 1 447 . 1 . 1 56 56 GLY C C 13 173.015 0.012 . 1 . . 358 . . 56 GLY C . 50745 1 448 . 1 . 1 56 56 GLY CA C 13 45.487 0.053 . 1 . . 444 . . 56 GLY CA . 50745 1 449 . 1 . 1 56 56 GLY N N 15 103.389 0.027 . 1 . . 199 . . 56 GLY N . 50745 1 450 . 1 . 1 57 57 GLU H H 1 7.800 0.002 . 1 . . 134 . . 57 GLU H . 50745 1 451 . 1 . 1 57 57 GLU HA H 1 4.517 0.007 . 1 . . 925 . . 57 GLU HA . 50745 1 452 . 1 . 1 57 57 GLU HB2 H 1 2.004 0.019 . 1 . . 926 . . 57 GLU HB2 . 50745 1 453 . 1 . 1 57 57 GLU HB3 H 1 2.004 0.019 . 1 . . 927 . . 57 GLU HB3 . 50745 1 454 . 1 . 1 57 57 GLU HG2 H 1 2.265 . . 1 . . 928 . . 57 GLU HG2 . 50745 1 455 . 1 . 1 57 57 GLU HG3 H 1 2.265 . . 1 . . 929 . . 57 GLU HG3 . 50745 1 456 . 1 . 1 57 57 GLU C C 13 175.585 0.009 . 1 . . 356 . . 57 GLU C . 50745 1 457 . 1 . 1 57 57 GLU CA C 13 54.469 0.019 . 1 . . 357 . . 57 GLU CA . 50745 1 458 . 1 . 1 57 57 GLU CB C 13 31.237 0.028 . 1 . . 270 . . 57 GLU CB . 50745 1 459 . 1 . 1 57 57 GLU N N 15 121.690 0.03 . 1 . . 135 . . 57 GLU N . 50745 1 460 . 1 . 1 58 58 LEU H H 1 8.932 0.003 . 1 . . 123 . . 58 LEU H . 50745 1 461 . 1 . 1 58 58 LEU HA H 1 4.425 0.004 . 1 . . 935 . . 58 LEU HA . 50745 1 462 . 1 . 1 58 58 LEU HB2 H 1 1.545 . . 2 . . 930 . . 58 LEU HB2 . 50745 1 463 . 1 . 1 58 58 LEU HB3 H 1 1.981 . . 2 . . 931 . . 58 LEU HB3 . 50745 1 464 . 1 . 1 58 58 LEU C C 13 176.293 0.014 . 1 . . 354 . . 58 LEU C . 50745 1 465 . 1 . 1 58 58 LEU CA C 13 56.017 0.066 . 1 . . 355 . . 58 LEU CA . 50745 1 466 . 1 . 1 58 58 LEU CB C 13 41.621 0.034 . 1 . . 275 . . 58 LEU CB . 50745 1 467 . 1 . 1 58 58 LEU N N 15 129.221 0.029 . 1 . . 124 . . 58 LEU N . 50745 1 468 . 1 . 1 59 59 VAL H H 1 9.237 0.003 . 1 . . 12 . . 59 VAL H . 50745 1 469 . 1 . 1 59 59 VAL HA H 1 4.478 0.013 . 1 . . 936 . . 59 VAL HA . 50745 1 470 . 1 . 1 59 59 VAL HB H 1 2.106 0.008 . 1 . . 932 . . 59 VAL HB . 50745 1 471 . 1 . 1 59 59 VAL HG11 H 1 1.050 0.013 . 1 . . 933 . . 59 VAL HG11 . 50745 1 472 . 1 . 1 59 59 VAL HG12 H 1 1.050 0.013 . 1 . . 933 . . 59 VAL HG12 . 50745 1 473 . 1 . 1 59 59 VAL HG13 H 1 1.050 0.013 . 1 . . 933 . . 59 VAL HG13 . 50745 1 474 . 1 . 1 59 59 VAL HG21 H 1 1.050 0.013 . 1 . . 934 . . 59 VAL HG21 . 50745 1 475 . 1 . 1 59 59 VAL HG22 H 1 1.050 0.013 . 1 . . 934 . . 59 VAL HG22 . 50745 1 476 . 1 . 1 59 59 VAL HG23 H 1 1.050 0.013 . 1 . . 934 . . 59 VAL HG23 . 50745 1 477 . 1 . 1 59 59 VAL C C 13 174.861 0.035 . 1 . . 348 . . 59 VAL C . 50745 1 478 . 1 . 1 59 59 VAL CA C 13 62.391 0.05 . 1 . . 349 . . 59 VAL CA . 50745 1 479 . 1 . 1 59 59 VAL CB C 13 33.717 0.045 . 1 . . 276 . . 59 VAL CB . 50745 1 480 . 1 . 1 59 59 VAL N N 15 126.400 0.024 . 1 . . 13 . . 59 VAL N . 50745 1 481 . 1 . 1 60 60 HIS H H 1 7.633 0.003 . 1 . . 208 . . 60 HIS H . 50745 1 482 . 1 . 1 60 60 HIS HA H 1 4.598 0.008 . 1 . . 938 . . 60 HIS HA . 50745 1 483 . 1 . 1 60 60 HIS HB2 H 1 2.942 0.001 . 1 . . 944 . . 60 HIS HB2 . 50745 1 484 . 1 . 1 60 60 HIS HB3 H 1 2.942 0.001 . 1 . . 945 . . 60 HIS HB3 . 50745 1 485 . 1 . 1 60 60 HIS C C 13 173.265 0.003 . 1 . . 350 . . 60 HIS C . 50745 1 486 . 1 . 1 60 60 HIS CA C 13 57.048 0.025 . 1 . . 351 . . 60 HIS CA . 50745 1 487 . 1 . 1 60 60 HIS CB C 13 35.201 0.027 . 1 . . 224 . . 60 HIS CB . 50745 1 488 . 1 . 1 60 60 HIS N N 15 118.917 0.029 . 1 . . 209 . . 60 HIS N . 50745 1 489 . 1 . 1 61 61 SER H H 1 8.553 0.003 . 1 . . 74 . . 61 SER H . 50745 1 490 . 1 . 1 61 61 SER HA H 1 5.132 0.01 . 1 . . 939 . . 61 SER HA . 50745 1 491 . 1 . 1 61 61 SER HB2 H 1 3.604 0.009 . 1 . . 940 . . 61 SER HB2 . 50745 1 492 . 1 . 1 61 61 SER HB3 H 1 3.604 0.009 . 1 . . 941 . . 61 SER HB3 . 50745 1 493 . 1 . 1 61 61 SER C C 13 174.740 0.027 . 1 . . 353 . . 61 SER C . 50745 1 494 . 1 . 1 61 61 SER CA C 13 55.300 0.039 . 1 . . 352 . . 61 SER CA . 50745 1 495 . 1 . 1 61 61 SER CB C 13 64.552 0.067 . 1 . . 255 . . 61 SER CB . 50745 1 496 . 1 . 1 61 61 SER N N 15 122.090 0.033 . 1 . . 75 . . 61 SER N . 50745 1 497 . 1 . 1 62 62 LYS H H 1 8.548 0.002 . 1 . . 88 . . 62 LYS H . 50745 1 498 . 1 . 1 62 62 LYS HA H 1 4.211 0.007 . 1 . . 937 . . 62 LYS HA . 50745 1 499 . 1 . 1 62 62 LYS HB2 H 1 2.109 0.012 . 1 . . 942 . . 62 LYS HB2 . 50745 1 500 . 1 . 1 62 62 LYS HB3 H 1 2.109 0.012 . 1 . . 943 . . 62 LYS HB3 . 50745 1 501 . 1 . 1 62 62 LYS C C 13 180.890 0.035 . 1 . . 310 . . 62 LYS C . 50745 1 502 . 1 . 1 62 62 LYS CA C 13 60.045 0.086 . 1 . . 311 . . 62 LYS CA . 50745 1 503 . 1 . 1 62 62 LYS CB C 13 35.584 0.057 . 1 . . 256 . . 62 LYS CB . 50745 1 504 . 1 . 1 62 62 LYS N N 15 134.753 0.034 . 1 . . 89 . . 62 LYS N . 50745 1 505 . 1 . 1 63 63 LYS H H 1 10.618 0.003 . 1 . . 707 . . 63 LYS H . 50745 1 506 . 1 . 1 63 63 LYS HA H 1 4.031 0.011 . 1 . . 949 . . 63 LYS HA . 50745 1 507 . 1 . 1 63 63 LYS HB2 H 1 1.471 0.005 . 1 . . 952 . . 63 LYS HB2 . 50745 1 508 . 1 . 1 63 63 LYS HB3 H 1 1.471 0.005 . 1 . . 953 . . 63 LYS HB3 . 50745 1 509 . 1 . 1 63 63 LYS C C 13 178.150 0.007 . 1 . . 414 . . 63 LYS C . 50745 1 510 . 1 . 1 63 63 LYS CA C 13 59.961 0.052 . 1 . . 415 . . 63 LYS CA . 50745 1 511 . 1 . 1 63 63 LYS CB C 13 32.005 0.064 . 1 . . 214 . . 63 LYS CB . 50745 1 512 . 1 . 1 63 63 LYS N N 15 126.167 0.027 . 1 . . 708 . . 63 LYS N . 50745 1 513 . 1 . 1 64 64 ASN H H 1 8.276 0.003 . 1 . . 167 . . 64 ASN H . 50745 1 514 . 1 . 1 64 64 ASN HA H 1 4.815 0.009 . 1 . . 946 . . 64 ASN HA . 50745 1 515 . 1 . 1 64 64 ASN HB2 H 1 3.059 0.012 . 2 . . 950 . . 64 ASN HB2 . 50745 1 516 . 1 . 1 64 64 ASN HB3 H 1 2.485 0.006 . 2 . . 951 . . 64 ASN HB3 . 50745 1 517 . 1 . 1 64 64 ASN HD21 H 1 7.537 0.001 . 1 . . 150 . . 64 ASN HD21 . 50745 1 518 . 1 . 1 64 64 ASN HD22 H 1 6.938 0.001 . 1 . . 599 . . 64 ASN HD22 . 50745 1 519 . 1 . 1 64 64 ASN C C 13 175.787 0.022 . 1 . . 412 . . 64 ASN C . 50745 1 520 . 1 . 1 64 64 ASN CA C 13 52.720 0.057 . 1 . . 413 . . 64 ASN CA . 50745 1 521 . 1 . 1 64 64 ASN CB C 13 38.095 0.05 . 1 . . 222 . . 64 ASN CB . 50745 1 522 . 1 . 1 64 64 ASN CG C 13 177.332 0.009 . 1 . . 754 . . 64 ASN CG . 50745 1 523 . 1 . 1 64 64 ASN N N 15 114.544 0.028 . 1 . . 168 . . 64 ASN N . 50745 1 524 . 1 . 1 64 64 ASN ND2 N 15 112.404 0.103 . 1 . . 598 . . 64 ASN ND2 . 50745 1 525 . 1 . 1 65 65 GLY H H 1 7.543 0.003 . 1 . . 181 . . 65 GLY H . 50745 1 526 . 1 . 1 65 65 GLY HA2 H 1 4.475 0.009 . 2 . . 947 . . 65 GLY HA2 . 50745 1 527 . 1 . 1 65 65 GLY HA3 H 1 3.952 0.011 . 2 . . 948 . . 65 GLY HA3 . 50745 1 528 . 1 . 1 65 65 GLY C C 13 176.192 0.011 . 1 . . 287 . . 65 GLY C . 50745 1 529 . 1 . 1 65 65 GLY CA C 13 46.103 0.025 . 1 . . 286 . . 65 GLY CA . 50745 1 530 . 1 . 1 65 65 GLY N N 15 105.873 0.032 . 1 . . 182 . . 65 GLY N . 50745 1 531 . 1 . 1 66 66 GLY H H 1 8.700 0.003 . 1 . . 157 . . 66 GLY H . 50745 1 532 . 1 . 1 66 66 GLY HA2 H 1 3.229 0.008 . 2 . . 957 . . 66 GLY HA2 . 50745 1 533 . 1 . 1 66 66 GLY HA3 H 1 4.046 0.015 . 2 . . 958 . . 66 GLY HA3 . 50745 1 534 . 1 . 1 66 66 GLY C C 13 173.843 0.028 . 1 . . 411 . . 66 GLY C . 50745 1 535 . 1 . 1 66 66 GLY CA C 13 45.739 0.038 . 1 . . 416 . . 66 GLY CA . 50745 1 536 . 1 . 1 66 66 GLY N N 15 109.415 0.037 . 1 . . 158 . . 66 GLY N . 50745 1 537 . 1 . 1 67 67 GLY H H 1 8.674 0.002 . 1 . . 173 . . 67 GLY H . 50745 1 538 . 1 . 1 67 67 GLY HA2 H 1 4.177 0.014 . 2 . . 954 . . 67 GLY HA2 . 50745 1 539 . 1 . 1 67 67 GLY HA3 H 1 3.852 0.012 . 2 . . 955 . . 67 GLY HA3 . 50745 1 540 . 1 . 1 67 67 GLY C C 13 174.027 0.029 . 1 . . 417 . . 67 GLY C . 50745 1 541 . 1 . 1 67 67 GLY CA C 13 44.654 0.07 . 1 . . 290 . . 67 GLY CA . 50745 1 542 . 1 . 1 67 67 GLY N N 15 106.985 0.033 . 1 . . 174 . . 67 GLY N . 50745 1 543 . 1 . 1 68 68 HIS H H 1 8.494 0.003 . 1 . . 34 . . 68 HIS H . 50745 1 544 . 1 . 1 68 68 HIS HA H 1 4.370 0.004 . 1 . . 956 . . 68 HIS HA . 50745 1 545 . 1 . 1 68 68 HIS HB2 H 1 2.533 0.021 . 2 . . 959 . . 68 HIS HB2 . 50745 1 546 . 1 . 1 68 68 HIS HB3 H 1 2.533 0.021 . 2 . . 960 . . 68 HIS HB3 . 50745 1 547 . 1 . 1 68 68 HIS C C 13 176.449 0.023 . 1 . . 418 . . 68 HIS C . 50745 1 548 . 1 . 1 68 68 HIS CA C 13 56.700 0.039 . 1 . . 419 . . 68 HIS CA . 50745 1 549 . 1 . 1 68 68 HIS CB C 13 33.109 0.052 . 1 . . 260 . . 68 HIS CB . 50745 1 550 . 1 . 1 68 68 HIS N N 15 117.696 0.026 . 1 . . 35 . . 68 HIS N . 50745 1 551 . 1 . 1 69 69 VAL H H 1 8.415 0.002 . 1 . . 204 . . 69 VAL H . 50745 1 552 . 1 . 1 69 69 VAL HA H 1 3.462 0.009 . 1 . . 969 . . 69 VAL HA . 50745 1 553 . 1 . 1 69 69 VAL HB H 1 1.792 0.015 . 1 . . 968 . . 69 VAL HB . 50745 1 554 . 1 . 1 69 69 VAL HG11 H 1 0.582 . . 2 . . 970 . . 69 VAL HG11 . 50745 1 555 . 1 . 1 69 69 VAL HG12 H 1 0.582 . . 2 . . 970 . . 69 VAL HG12 . 50745 1 556 . 1 . 1 69 69 VAL HG13 H 1 0.582 . . 2 . . 970 . . 69 VAL HG13 . 50745 1 557 . 1 . 1 69 69 VAL HG21 H 1 0.014 0.009 . 2 . . 971 . . 69 VAL HG21 . 50745 1 558 . 1 . 1 69 69 VAL HG22 H 1 0.014 0.009 . 2 . . 971 . . 69 VAL HG22 . 50745 1 559 . 1 . 1 69 69 VAL HG23 H 1 0.014 0.009 . 2 . . 971 . . 69 VAL HG23 . 50745 1 560 . 1 . 1 69 69 VAL C C 13 175.655 0.014 . 1 . . 334 . . 69 VAL C . 50745 1 561 . 1 . 1 69 69 VAL CA C 13 62.190 0.084 . 1 . . 333 . . 69 VAL CA . 50745 1 562 . 1 . 1 69 69 VAL CB C 13 28.136 0.017 . 1 . . 239 . . 69 VAL CB . 50745 1 563 . 1 . 1 69 69 VAL N N 15 119.192 0.033 . 1 . . 205 . . 69 VAL N . 50745 1 564 . 1 . 1 70 70 ASP H H 1 7.639 0.003 . 1 . . 62 . . 70 ASP H . 50745 1 565 . 1 . 1 70 70 ASP HA H 1 4.527 0.004 . 1 . . 965 . . 70 ASP HA . 50745 1 566 . 1 . 1 70 70 ASP HB2 H 1 2.005 0.014 . 2 . . 976 . . 70 ASP HB2 . 50745 1 567 . 1 . 1 70 70 ASP HB3 H 1 3.027 0.012 . 2 . . 977 . . 70 ASP HB3 . 50745 1 568 . 1 . 1 70 70 ASP C C 13 175.637 0.022 . 1 . . 331 . . 70 ASP C . 50745 1 569 . 1 . 1 70 70 ASP CA C 13 52.798 0.04 . 1 . . 332 . . 70 ASP CA . 50745 1 570 . 1 . 1 70 70 ASP CB C 13 40.844 0.011 . 1 . . 223 . . 70 ASP CB . 50745 1 571 . 1 . 1 70 70 ASP N N 15 122.543 0.028 . 1 . . 63 . . 70 ASP N . 50745 1 572 . 1 . 1 71 71 ASN H H 1 7.408 0.002 . 1 . . 143 . . 71 ASN H . 50745 1 573 . 1 . 1 71 71 ASN HA H 1 4.634 0.016 . 1 . . 975 . . 71 ASN HA . 50745 1 574 . 1 . 1 71 71 ASN HB2 H 1 3.148 0.008 . 2 . . 978 . . 71 ASN HB2 . 50745 1 575 . 1 . 1 71 71 ASN HB3 H 1 3.007 . . 2 . . 979 . . 71 ASN HB3 . 50745 1 576 . 1 . 1 71 71 ASN HD21 H 1 7.141 0.0 . 1 . . 146 . . 71 ASN HD21 . 50745 1 577 . 1 . 1 71 71 ASN HD22 H 1 7.409 0.001 . 1 . . 597 . . 71 ASN HD22 . 50745 1 578 . 1 . 1 71 71 ASN C C 13 175.103 0.019 . 1 . . 329 . . 71 ASN C . 50745 1 579 . 1 . 1 71 71 ASN CA C 13 52.232 0.091 . 1 . . 330 . . 71 ASN CA . 50745 1 580 . 1 . 1 71 71 ASN CB C 13 39.575 0.092 . 1 . . 219 . . 71 ASN CB . 50745 1 581 . 1 . 1 71 71 ASN N N 15 112.864 0.029 . 1 . . 3 . . 71 ASN N . 50745 1 582 . 1 . 1 71 71 ASN ND2 N 15 110.958 0.129 . 1 . . 147 . . 71 ASN ND2 . 50745 1 583 . 1 . 1 72 72 GLN H H 1 8.627 0.003 . 1 . . 206 . . 72 GLN H . 50745 1 584 . 1 . 1 72 72 GLN HA H 1 3.922 . . 1 . . 980 . . 72 GLN HA . 50745 1 585 . 1 . 1 72 72 GLN HE21 H 1 7.989 0.002 . 1 . . 52 . . 72 GLN HE21 . 50745 1 586 . 1 . 1 72 72 GLN HE22 H 1 6.736 0.001 . 1 . . 108 . . 72 GLN HE22 . 50745 1 587 . 1 . 1 72 72 GLN C C 13 177.165 0.021 . 1 . . 327 . . 72 GLN C . 50745 1 588 . 1 . 1 72 72 GLN CA C 13 58.340 0.044 . 1 . . 328 . . 72 GLN CA . 50745 1 589 . 1 . 1 72 72 GLN CB C 13 28.284 0.073 . 1 . . 229 . . 72 GLN CB . 50745 1 590 . 1 . 1 72 72 GLN CG C 13 33.164 0.048 . 1 . . 438 . . 72 GLN CG . 50745 1 591 . 1 . 1 72 72 GLN N N 15 118.998 0.047 . 1 . . 207 . . 72 GLN N . 50745 1 592 . 1 . 1 72 72 GLN NE2 N 15 112.092 0.156 . 1 . . 53 . . 72 GLN NE2 . 50745 1 593 . 1 . 1 73 73 GLU H H 1 8.371 0.003 . 1 . . 148 . . 73 GLU H . 50745 1 594 . 1 . 1 73 73 GLU HA H 1 3.984 0.006 . 1 . . 755 . . 73 GLU HA . 50745 1 595 . 1 . 1 73 73 GLU HB2 H 1 2.060 0.006 . 2 . . 756 . . 73 GLU HB2 . 50745 1 596 . 1 . 1 73 73 GLU HB3 H 1 1.745 . . 2 . . 757 . . 73 GLU HB3 . 50745 1 597 . 1 . 1 73 73 GLU HG2 H 1 2.242 . . 1 . . 981 . . 73 GLU HG2 . 50745 1 598 . 1 . 1 73 73 GLU HG3 H 1 2.242 . . 1 . . 982 . . 73 GLU HG3 . 50745 1 599 . 1 . 1 73 73 GLU C C 13 179.822 0.016 . 1 . . 326 . . 73 GLU C . 50745 1 600 . 1 . 1 73 73 GLU CA C 13 60.040 0.091 . 1 . . 325 . . 73 GLU CA . 50745 1 601 . 1 . 1 73 73 GLU CB C 13 29.031 0.039 . 1 . . 283 . . 73 GLU CB . 50745 1 602 . 1 . 1 73 73 GLU N N 15 120.936 0.029 . 1 . . 149 . . 73 GLU N . 50745 1 603 . 1 . 1 74 74 LYS H H 1 8.582 0.003 . 1 . . 10 . . 74 LYS H . 50745 1 604 . 1 . 1 74 74 LYS HA H 1 4.107 0.014 . 1 . . 758 . . 74 LYS HA . 50745 1 605 . 1 . 1 74 74 LYS HB2 H 1 1.752 0.001 . 1 . . 984 . . 74 LYS HB2 . 50745 1 606 . 1 . 1 74 74 LYS HB3 H 1 1.752 0.001 . 1 . . 985 . . 74 LYS HB3 . 50745 1 607 . 1 . 1 74 74 LYS C C 13 179.848 0.01 . 1 . . 322 . . 74 LYS C . 50745 1 608 . 1 . 1 74 74 LYS CA C 13 59.345 0.055 . 1 . . 323 . . 74 LYS CA . 50745 1 609 . 1 . 1 74 74 LYS CB C 13 35.375 0.014 . 1 . . 324 . . 74 LYS CB . 50745 1 610 . 1 . 1 74 74 LYS N N 15 118.076 0.022 . 1 . . 11 . . 74 LYS N . 50745 1 611 . 1 . 1 75 75 VAL H H 1 7.470 0.003 . 1 . . 200 . . 75 VAL H . 50745 1 612 . 1 . 1 75 75 VAL HA H 1 3.272 0.013 . 1 . . 983 . . 75 VAL HA . 50745 1 613 . 1 . 1 75 75 VAL HB H 1 1.639 0.006 . 1 . . 986 . . 75 VAL HB . 50745 1 614 . 1 . 1 75 75 VAL HG11 H 1 0.551 0.008 . 2 . . 987 . . 75 VAL HG11 . 50745 1 615 . 1 . 1 75 75 VAL HG12 H 1 0.551 0.008 . 2 . . 987 . . 75 VAL HG12 . 50745 1 616 . 1 . 1 75 75 VAL HG13 H 1 0.551 0.008 . 2 . . 987 . . 75 VAL HG13 . 50745 1 617 . 1 . 1 75 75 VAL HG21 H 1 0.268 . . 2 . . 988 . . 75 VAL HG21 . 50745 1 618 . 1 . 1 75 75 VAL HG22 H 1 0.268 . . 2 . . 988 . . 75 VAL HG22 . 50745 1 619 . 1 . 1 75 75 VAL HG23 H 1 0.268 . . 2 . . 988 . . 75 VAL HG23 . 50745 1 620 . 1 . 1 75 75 VAL C C 13 177.305 0.024 . 1 . . 320 . . 75 VAL C . 50745 1 621 . 1 . 1 75 75 VAL CA C 13 66.077 0.027 . 1 . . 321 . . 75 VAL CA . 50745 1 622 . 1 . 1 75 75 VAL CB C 13 31.454 0.068 . 1 . . 246 . . 75 VAL CB . 50745 1 623 . 1 . 1 75 75 VAL N N 15 119.209 0.029 . 1 . . 201 . . 75 VAL N . 50745 1 624 . 1 . 1 76 76 GLU H H 1 8.576 0.003 . 1 . . 171 . . 76 GLU H . 50745 1 625 . 1 . 1 76 76 GLU HA H 1 3.897 0.019 . 1 . . 989 . . 76 GLU HA . 50745 1 626 . 1 . 1 76 76 GLU HB2 H 1 2.152 0.002 . 1 . . 990 . . 76 GLU HB2 . 50745 1 627 . 1 . 1 76 76 GLU HB3 H 1 2.152 0.002 . 1 . . 991 . . 76 GLU HB3 . 50745 1 628 . 1 . 1 76 76 GLU C C 13 179.711 0.004 . 1 . . 315 . . 76 GLU C . 50745 1 629 . 1 . 1 76 76 GLU CA C 13 59.475 0.048 . 1 . . 317 . . 76 GLU CA . 50745 1 630 . 1 . 1 76 76 GLU CB C 13 28.606 0.035 . 1 . . 319 . . 76 GLU CB . 50745 1 631 . 1 . 1 76 76 GLU N N 15 119.994 0.045 . 1 . . 172 . . 76 GLU N . 50745 1 632 . 1 . 1 77 77 ARG H H 1 7.602 0.003 . 1 . . 179 . . 77 ARG H . 50745 1 633 . 1 . 1 77 77 ARG HA H 1 4.224 0.009 . 1 . . 992 . . 77 ARG HA . 50745 1 634 . 1 . 1 77 77 ARG HB2 H 1 2.011 0.005 . 2 . . 993 . . 77 ARG HB2 . 50745 1 635 . 1 . 1 77 77 ARG HB3 H 1 2.011 0.005 . 2 . . 994 . . 77 ARG HB3 . 50745 1 636 . 1 . 1 77 77 ARG C C 13 179.278 0.023 . 1 . . 314 . . 77 ARG C . 50745 1 637 . 1 . 1 77 77 ARG CA C 13 59.855 0.052 . 1 . . 318 . . 77 ARG CA . 50745 1 638 . 1 . 1 77 77 ARG CB C 13 30.332 0.066 . 1 . . 237 . . 77 ARG CB . 50745 1 639 . 1 . 1 77 77 ARG N N 15 119.729 0.027 . 1 . . 180 . . 77 ARG N . 50745 1 640 . 1 . 1 78 78 ILE H H 1 7.087 0.006 . 1 . . 183 . . 78 ILE H . 50745 1 641 . 1 . 1 78 78 ILE HA H 1 3.684 0.014 . 1 . . 995 . . 78 ILE HA . 50745 1 642 . 1 . 1 78 78 ILE HB H 1 2.105 0.012 . 1 . . 996 . . 78 ILE HB . 50745 1 643 . 1 . 1 78 78 ILE HG12 H 1 2.181 . . 1 . . 999 . . 78 ILE HG12 . 50745 1 644 . 1 . 1 78 78 ILE HG13 H 1 2.181 . . 1 . . 1000 . . 78 ILE HG13 . 50745 1 645 . 1 . 1 78 78 ILE HG21 H 1 0.961 0.004 . 1 . . 997 . . 78 ILE HG21 . 50745 1 646 . 1 . 1 78 78 ILE HG22 H 1 0.961 0.004 . 1 . . 997 . . 78 ILE HG22 . 50745 1 647 . 1 . 1 78 78 ILE HG23 H 1 0.961 0.004 . 1 . . 997 . . 78 ILE HG23 . 50745 1 648 . 1 . 1 78 78 ILE HD11 H 1 0.961 0.004 . 1 . . 998 . . 78 ILE HD11 . 50745 1 649 . 1 . 1 78 78 ILE HD12 H 1 0.961 0.004 . 1 . . 998 . . 78 ILE HD12 . 50745 1 650 . 1 . 1 78 78 ILE HD13 H 1 0.961 0.004 . 1 . . 998 . . 78 ILE HD13 . 50745 1 651 . 1 . 1 78 78 ILE C C 13 178.320 0.037 . 1 . . 313 . . 78 ILE C . 50745 1 652 . 1 . 1 78 78 ILE CA C 13 65.844 0.02 . 1 . . 316 . . 78 ILE CA . 50745 1 653 . 1 . 1 78 78 ILE CB C 13 38.131 0.053 . 1 . . 235 . . 78 ILE CB . 50745 1 654 . 1 . 1 78 78 ILE N N 15 119.736 0.025 . 1 . . 184 . . 78 ILE N . 50745 1 655 . 1 . 1 79 79 PHE H H 1 8.847 0.003 . 1 . . 4 . . 79 PHE H . 50745 1 656 . 1 . 1 79 79 PHE HA H 1 4.789 0.014 . 1 . . 1001 . . 79 PHE HA . 50745 1 657 . 1 . 1 79 79 PHE HB2 H 1 3.647 0.002 . 2 . . 1003 . . 79 PHE HB2 . 50745 1 658 . 1 . 1 79 79 PHE HB3 H 1 3.486 . . 2 . . 1004 . . 79 PHE HB3 . 50745 1 659 . 1 . 1 79 79 PHE C C 13 178.918 0.02 . 1 . . 296 . . 79 PHE C . 50745 1 660 . 1 . 1 79 79 PHE CA C 13 57.476 0.036 . 1 . . 312 . . 79 PHE CA . 50745 1 661 . 1 . 1 79 79 PHE CB C 13 37.157 0.048 . 1 . . 251 . . 79 PHE CB . 50745 1 662 . 1 . 1 79 79 PHE N N 15 118.292 0.038 . 1 . . 5 . . 79 PHE N . 50745 1 663 . 1 . 1 80 80 ALA H H 1 8.926 0.003 . 1 . . 113 . . 80 ALA H . 50745 1 664 . 1 . 1 80 80 ALA HA H 1 4.335 0.011 . 1 . . 1002 . . 80 ALA HA . 50745 1 665 . 1 . 1 80 80 ALA HB1 H 1 1.683 0.012 . 1 . . 1005 . . 80 ALA HB1 . 50745 1 666 . 1 . 1 80 80 ALA HB2 H 1 1.683 0.012 . 1 . . 1005 . . 80 ALA HB2 . 50745 1 667 . 1 . 1 80 80 ALA HB3 H 1 1.683 0.012 . 1 . . 1005 . . 80 ALA HB3 . 50745 1 668 . 1 . 1 80 80 ALA C C 13 180.892 0.027 . 1 . . 295 . . 80 ALA C . 50745 1 669 . 1 . 1 80 80 ALA CA C 13 55.406 0.047 . 1 . . 294 . . 80 ALA CA . 50745 1 670 . 1 . 1 80 80 ALA CB C 13 17.946 0.072 . 1 . . 252 . . 80 ALA CB . 50745 1 671 . 1 . 1 80 80 ALA N N 15 121.927 0.03 . 1 . . 114 . . 80 ALA N . 50745 1 672 . 1 . 1 81 81 LYS H H 1 7.462 0.003 . 1 . . 22 . . 81 LYS H . 50745 1 673 . 1 . 1 81 81 LYS HA H 1 4.277 0.005 . 1 . . 1006 . . 81 LYS HA . 50745 1 674 . 1 . 1 81 81 LYS HB2 H 1 1.808 0.011 . 2 . . 1007 . . 81 LYS HB2 . 50745 1 675 . 1 . 1 81 81 LYS HB3 H 1 2.206 0.014 . 2 . . 1012 . . 81 LYS HB3 . 50745 1 676 . 1 . 1 81 81 LYS C C 13 179.809 0.0 . 1 . . 298 . . 81 LYS C . 50745 1 677 . 1 . 1 81 81 LYS CA C 13 57.395 0.059 . 1 . . 299 . . 81 LYS CA . 50745 1 678 . 1 . 1 81 81 LYS CB C 13 31.653 0.033 . 1 . . 268 . . 81 LYS CB . 50745 1 679 . 1 . 1 81 81 LYS N N 15 117.855 0.042 . 1 . . 23 . . 81 LYS N . 50745 1 680 . 1 . 1 82 82 ILE H H 1 8.254 0.003 . 1 . . 106 . . 82 ILE H . 50745 1 681 . 1 . 1 82 82 ILE HA H 1 3.438 0.008 . 1 . . 1011 . . 82 ILE HA . 50745 1 682 . 1 . 1 82 82 ILE HB H 1 1.875 0.009 . 1 . . 1010 . . 82 ILE HB . 50745 1 683 . 1 . 1 82 82 ILE C C 13 177.053 0.04 . 1 . . 467 . . 82 ILE C . 50745 1 684 . 1 . 1 82 82 ILE CA C 13 66.065 0.037 . 1 . . 469 . . 82 ILE CA . 50745 1 685 . 1 . 1 82 82 ILE CB C 13 37.839 0.027 . 1 . . 218 . . 82 ILE CB . 50745 1 686 . 1 . 1 82 82 ILE N N 15 122.239 0.041 . 1 . . 107 . . 82 ILE N . 50745 1 687 . 1 . 1 83 83 GLY H H 1 8.980 0.003 . 1 . . 177 . . 83 GLY H . 50745 1 688 . 1 . 1 83 83 GLY HA2 H 1 3.634 0.017 . 2 . . 1008 . . 83 GLY HA2 . 50745 1 689 . 1 . 1 83 83 GLY HA3 H 1 4.162 0.013 . 2 . . 1009 . . 83 GLY HA3 . 50745 1 690 . 1 . 1 83 83 GLY C C 13 177.088 0.061 . 1 . . 466 . . 83 GLY C . 50745 1 691 . 1 . 1 83 83 GLY CA C 13 47.299 0.023 . 1 . . 289 . . 83 GLY CA . 50745 1 692 . 1 . 1 83 83 GLY N N 15 106.670 0.029 . 1 . . 178 . . 83 GLY N . 50745 1 693 . 1 . 1 84 84 GLU H H 1 8.199 0.002 . 1 . . 450 . . 84 GLU H . 50745 1 694 . 1 . 1 84 84 GLU HA H 1 4.063 0.002 . 1 . . 1016 . . 84 GLU HA . 50745 1 695 . 1 . 1 84 84 GLU HB2 H 1 2.149 0.006 . 1 . . 1014 . . 84 GLU HB2 . 50745 1 696 . 1 . 1 84 84 GLU HB3 H 1 2.149 0.006 . 1 . . 1015 . . 84 GLU HB3 . 50745 1 697 . 1 . 1 84 84 GLU C C 13 178.763 0.027 . 1 . . 459 . . 84 GLU C . 50745 1 698 . 1 . 1 84 84 GLU CA C 13 59.301 0.069 . 1 . . 451 . . 84 GLU CA . 50745 1 699 . 1 . 1 84 84 GLU CB C 13 30.158 0.046 . 1 . . 269 . . 84 GLU CB . 50745 1 700 . 1 . 1 84 84 GLU N N 15 121.881 0.008 . 1 . . 449 . . 84 GLU N . 50745 1 701 . 1 . 1 85 85 ALA H H 1 7.591 0.003 . 1 . . 92 . . 85 ALA H . 50745 1 702 . 1 . 1 85 85 ALA HA H 1 4.124 0.001 . 1 . . 1017 . . 85 ALA HA . 50745 1 703 . 1 . 1 85 85 ALA HB1 H 1 1.476 0.007 . 1 . . 1013 . . 85 ALA HB1 . 50745 1 704 . 1 . 1 85 85 ALA HB2 H 1 1.476 0.007 . 1 . . 1013 . . 85 ALA HB2 . 50745 1 705 . 1 . 1 85 85 ALA HB3 H 1 1.476 0.007 . 1 . . 1013 . . 85 ALA HB3 . 50745 1 706 . 1 . 1 85 85 ALA C C 13 179.975 0.013 . 1 . . 381 . . 85 ALA C . 50745 1 707 . 1 . 1 85 85 ALA CA C 13 54.658 0.081 . 1 . . 382 . . 85 ALA CA . 50745 1 708 . 1 . 1 85 85 ALA CB C 13 18.585 0.028 . 1 . . 277 . . 85 ALA CB . 50745 1 709 . 1 . 1 85 85 ALA N N 15 122.176 0.041 . 1 . . 93 . . 85 ALA N . 50745 1 710 . 1 . 1 86 86 LEU H H 1 8.055 0.004 . 1 . . 115 . . 86 LEU H . 50745 1 711 . 1 . 1 86 86 LEU HA H 1 4.144 0.01 . 1 . . 1020 . . 86 LEU HA . 50745 1 712 . 1 . 1 86 86 LEU HB2 H 1 1.797 0.009 . 2 . . 1022 . . 86 LEU HB2 . 50745 1 713 . 1 . 1 86 86 LEU HB3 H 1 1.459 0.002 . 2 . . 1023 . . 86 LEU HB3 . 50745 1 714 . 1 . 1 86 86 LEU C C 13 177.734 0.007 . 1 . . 378 . . 86 LEU C . 50745 1 715 . 1 . 1 86 86 LEU CA C 13 56.367 0.064 . 1 . . 379 . . 86 LEU CA . 50745 1 716 . 1 . 1 86 86 LEU CB C 13 42.788 0.096 . 1 . . 380 . . 86 LEU CB . 50745 1 717 . 1 . 1 86 86 LEU N N 15 117.988 0.028 . 1 . . 116 . . 86 LEU N . 50745 1 718 . 1 . 1 87 87 ALA H H 1 7.238 0.003 . 1 . . 165 . . 87 ALA H . 50745 1 719 . 1 . 1 87 87 ALA HA H 1 4.416 0.006 . 1 . . 1018 . . 87 ALA HA . 50745 1 720 . 1 . 1 87 87 ALA HB1 H 1 1.494 0.007 . 1 . . 1021 . . 87 ALA HB1 . 50745 1 721 . 1 . 1 87 87 ALA HB2 H 1 1.494 0.007 . 1 . . 1021 . . 87 ALA HB2 . 50745 1 722 . 1 . 1 87 87 ALA HB3 H 1 1.494 0.007 . 1 . . 1021 . . 87 ALA HB3 . 50745 1 723 . 1 . 1 87 87 ALA C C 13 176.765 0.026 . 1 . . 377 . . 87 ALA C . 50745 1 724 . 1 . 1 87 87 ALA CA C 13 52.260 0.052 . 1 . . 376 . . 87 ALA CA . 50745 1 725 . 1 . 1 87 87 ALA CB C 13 19.193 0.077 . 1 . . 227 . . 87 ALA CB . 50745 1 726 . 1 . 1 87 87 ALA N N 15 120.288 0.02 . 1 . . 166 . . 87 ALA N . 50745 1 727 . 1 . 1 88 88 LYS H H 1 7.192 0.003 . 1 . . 38 . . 88 LYS H . 50745 1 728 . 1 . 1 88 88 LYS HA H 1 4.081 0.01 . 1 . . 1019 . . 88 LYS HA . 50745 1 729 . 1 . 1 88 88 LYS C C 13 181.200 . . 1 . . 373 . . 88 LYS C . 50745 1 730 . 1 . 1 88 88 LYS CA C 13 58.317 0.019 . 1 . . 375 . . 88 LYS CA . 50745 1 731 . 1 . 1 88 88 LYS CB C 13 33.454 . . 1 . . 226 . . 88 LYS CB . 50745 1 732 . 1 . 1 88 88 LYS N N 15 124.999 0.022 . 1 . . 39 . . 88 LYS N . 50745 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 50745 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'reduced 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' . . . 50745 2 2 '3D HNCO' . . . 50745 2 3 '3D HNCA' . . . 50745 2 4 '3D HBHA(CO)NH' . . . 50745 2 5 '3D HN(CA)CO' . . . 50745 2 6 '3D 1H-15N TOCSY' . . . 50745 2 7 '3D 1H-15N NOESY' . . . 50745 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 . . 50745 2 2 $software_2 . . 50745 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 4.512 0.0 . 1 . . 1026 . . 3 PRO HA . 50745 2 2 . 2 . 1 3 3 PRO HB2 H 1 1.677 . . 2 . . 1028 . . 3 PRO HB2 . 50745 2 3 . 2 . 1 3 3 PRO HB3 H 1 2.312 . . 2 . . 1029 . . 3 PRO HB3 . 50745 2 4 . 2 . 1 3 3 PRO C C 13 176.904 0.008 . 1 . . 572 . . 3 PRO C . 50745 2 5 . 2 . 1 3 3 PRO CA C 13 63.211 0.074 . 1 . . 571 . . 3 PRO CA . 50745 2 6 . 2 . 1 3 3 PRO CB C 13 32.156 0.007 . 1 . . 217 . . 3 PRO CB . 50745 2 7 . 2 . 1 4 4 VAL H H 1 8.417 0.003 . 1 . . 153 . . 4 VAL H . 50745 2 8 . 2 . 1 4 4 VAL HA H 1 4.622 0.012 . 1 . . 1027 . . 4 VAL HA . 50745 2 9 . 2 . 1 4 4 VAL HB H 1 1.760 0.006 . 1 . . 1030 . . 4 VAL HB . 50745 2 10 . 2 . 1 4 4 VAL HG11 H 1 0.844 . . 1 . . 1031 . . 4 VAL HG11 . 50745 2 11 . 2 . 1 4 4 VAL HG12 H 1 0.844 . . 1 . . 1031 . . 4 VAL HG12 . 50745 2 12 . 2 . 1 4 4 VAL HG13 H 1 0.844 . . 1 . . 1031 . . 4 VAL HG13 . 50745 2 13 . 2 . 1 4 4 VAL HG21 H 1 0.844 . . 1 . . 1032 . . 4 VAL HG21 . 50745 2 14 . 2 . 1 4 4 VAL HG22 H 1 0.844 . . 1 . . 1032 . . 4 VAL HG22 . 50745 2 15 . 2 . 1 4 4 VAL HG23 H 1 0.844 . . 1 . . 1032 . . 4 VAL HG23 . 50745 2 16 . 2 . 1 4 4 VAL C C 13 174.422 0.009 . 1 . . 558 . . 4 VAL C . 50745 2 17 . 2 . 1 4 4 VAL CA C 13 61.244 0.093 . 1 . . 569 . . 4 VAL CA . 50745 2 18 . 2 . 1 4 4 VAL CB C 13 34.799 0.055 . 1 . . 216 . . 4 VAL CB . 50745 2 19 . 2 . 1 4 4 VAL N N 15 122.464 0.034 . 1 . . 154 . . 4 VAL N . 50745 2 20 . 2 . 1 5 5 GLN H H 1 8.836 0.003 . 1 . . 117 . . 5 GLN H . 50745 2 21 . 2 . 1 5 5 GLN HA H 1 4.917 0.007 . 1 . . 1024 . . 5 GLN HA . 50745 2 22 . 2 . 1 5 5 GLN HB2 H 1 2.041 0.002 . 1 . . 1035 . . 5 GLN HB2 . 50745 2 23 . 2 . 1 5 5 GLN HB3 H 1 2.041 0.002 . 1 . . 1036 . . 5 GLN HB3 . 50745 2 24 . 2 . 1 5 5 GLN HG2 H 1 2.177 . . 1 . . 1033 . . 5 GLN HG2 . 50745 2 25 . 2 . 1 5 5 GLN HG3 H 1 2.177 . . 1 . . 1034 . . 5 GLN HG3 . 50745 2 26 . 2 . 1 5 5 GLN HE21 H 1 6.670 0.0 . 1 . . 617 . . 5 GLN HE21 . 50745 2 27 . 2 . 1 5 5 GLN HE22 H 1 7.336 0.005 . 1 . . 622 . . 5 GLN HE22 . 50745 2 28 . 2 . 1 5 5 GLN C C 13 175.096 0.016 . 1 . . 562 . . 5 GLN C . 50745 2 29 . 2 . 1 5 5 GLN CA C 13 54.100 0.028 . 1 . . 561 . . 5 GLN CA . 50745 2 30 . 2 . 1 5 5 GLN CB C 13 30.252 0.064 . 1 . . 624 . . 5 GLN CB . 50745 2 31 . 2 . 1 5 5 GLN CG C 13 33.427 . . 1 . . 626 . . 5 GLN CG . 50745 2 32 . 2 . 1 5 5 GLN N N 15 127.729 0.041 . 1 . . 118 . . 5 GLN N . 50745 2 33 . 2 . 1 5 5 GLN NE2 N 15 111.034 0.128 . 1 . . 623 . . 5 GLN NE2 . 50745 2 34 . 2 . 1 6 6 VAL H H 1 9.020 0.002 . 1 . . 102 . . 6 VAL H . 50745 2 35 . 2 . 1 6 6 VAL HA H 1 4.929 0.005 . 1 . . 1025 . . 6 VAL HA . 50745 2 36 . 2 . 1 6 6 VAL HB H 1 1.829 . . 1 . . 1037 . . 6 VAL HB . 50745 2 37 . 2 . 1 6 6 VAL C C 13 173.834 . . 1 . . 547 . . 6 VAL C . 50745 2 38 . 2 . 1 6 6 VAL CA C 13 61.409 0.019 . 1 . . 548 . . 6 VAL CA . 50745 2 39 . 2 . 1 6 6 VAL CB C 13 32.849 . . 1 . . 240 . . 6 VAL CB . 50745 2 40 . 2 . 1 6 6 VAL N N 15 129.193 0.061 . 1 . . 103 . . 6 VAL N . 50745 2 41 . 2 . 1 30 30 LYS HA H 1 3.791 . . 1 . . 1039 . . 30 LYS HA . 50745 2 42 . 2 . 1 30 30 LYS CA C 13 55.973 0.023 . 1 . . 589 . . 30 LYS CA . 50745 2 43 . 2 . 1 30 30 LYS CB C 13 32.617 0.042 . 1 . . 587 . . 30 LYS CB . 50745 2 44 . 2 . 1 31 31 PHE H H 1 7.673 0.004 . 1 . . 507 . . 31 PHE H . 50745 2 45 . 2 . 1 31 31 PHE HA H 1 4.979 . . 1 . . 1038 . . 31 PHE HA . 50745 2 46 . 2 . 1 31 31 PHE C C 13 173.533 . . 1 . . 586 . . 31 PHE C . 50745 2 47 . 2 . 1 31 31 PHE CA C 13 54.516 0.037 . 1 . . 588 . . 31 PHE CA . 50745 2 48 . 2 . 1 31 31 PHE CB C 13 39.575 . . 1 . . 711 . . 31 PHE CB . 50745 2 49 . 2 . 1 31 31 PHE N N 15 115.735 0.026 . 1 . . 506 . . 31 PHE N . 50745 2 50 . 2 . 1 32 32 PRO HA H 1 4.625 . . 1 . . 1058 . . 32 PRO HA . 50745 2 51 . 2 . 1 32 32 PRO HB2 H 1 1.896 . . 2 . . 1059 . . 32 PRO HB2 . 50745 2 52 . 2 . 1 32 32 PRO HB3 H 1 2.278 . . 2 . . 1060 . . 32 PRO HB3 . 50745 2 53 . 2 . 1 32 32 PRO C C 13 178.407 0.003 . 1 . . 517 . . 32 PRO C . 50745 2 54 . 2 . 1 32 32 PRO CA C 13 65.010 . . 1 . . 518 . . 32 PRO CA . 50745 2 55 . 2 . 1 32 32 PRO CB C 13 32.269 . . 1 . . 519 . . 32 PRO CB . 50745 2 56 . 2 . 1 33 33 ASN H H 1 8.869 0.003 . 1 . . 42 . . 33 ASN H . 50745 2 57 . 2 . 1 33 33 ASN HA H 1 4.811 0.008 . 1 . . 1057 . . 33 ASN HA . 50745 2 58 . 2 . 1 33 33 ASN HB2 H 1 2.764 . . 2 . . 1055 . . 33 ASN HB2 . 50745 2 59 . 2 . 1 33 33 ASN HB3 H 1 3.012 . . 2 . . 1056 . . 33 ASN HB3 . 50745 2 60 . 2 . 1 33 33 ASN C C 13 174.336 0.034 . 1 . . 514 . . 33 ASN C . 50745 2 61 . 2 . 1 33 33 ASN CA C 13 53.339 0.092 . 1 . . 516 . . 33 ASN CA . 50745 2 62 . 2 . 1 33 33 ASN CB C 13 38.720 0.097 . 1 . . 511 . . 33 ASN CB . 50745 2 63 . 2 . 1 33 33 ASN N N 15 115.834 0.025 . 1 . . 43 . . 33 ASN N . 50745 2 64 . 2 . 1 34 34 ALA H H 1 7.325 0.004 . 1 . . 508 . . 34 ALA H . 50745 2 65 . 2 . 1 34 34 ALA HA H 1 4.469 0.003 . 1 . . 1052 . . 34 ALA HA . 50745 2 66 . 2 . 1 34 34 ALA HB1 H 1 1.435 0.012 . 1 . . 1053 . . 34 ALA HB1 . 50745 2 67 . 2 . 1 34 34 ALA HB2 H 1 1.435 0.012 . 1 . . 1053 . . 34 ALA HB2 . 50745 2 68 . 2 . 1 34 34 ALA HB3 H 1 1.435 0.012 . 1 . . 1053 . . 34 ALA HB3 . 50745 2 69 . 2 . 1 34 34 ALA C C 13 177.144 0.008 . 1 . . 502 . . 34 ALA C . 50745 2 70 . 2 . 1 34 34 ALA CA C 13 51.379 0.076 . 1 . . 501 . . 34 ALA CA . 50745 2 71 . 2 . 1 34 34 ALA CB C 13 22.317 0.084 . 1 . . 500 . . 34 ALA CB . 50745 2 72 . 2 . 1 34 34 ALA N N 15 121.909 0.034 . 1 . . 509 . . 34 ALA N . 50745 2 73 . 2 . 1 35 35 ASP H H 1 8.664 0.003 . 1 . . 56 . . 35 ASP H . 50745 2 74 . 2 . 1 35 35 ASP HA H 1 4.660 . . 1 . . 1049 . . 35 ASP HA . 50745 2 75 . 2 . 1 35 35 ASP HB2 H 1 2.447 . . 2 . . 1050 . . 35 ASP HB2 . 50745 2 76 . 2 . 1 35 35 ASP HB3 H 1 2.885 0.0 . 2 . . 1051 . . 35 ASP HB3 . 50745 2 77 . 2 . 1 35 35 ASP C C 13 173.686 0.018 . 1 . . 494 . . 35 ASP C . 50745 2 78 . 2 . 1 35 35 ASP CA C 13 53.471 0.067 . 1 . . 499 . . 35 ASP CA . 50745 2 79 . 2 . 1 35 35 ASP CB C 13 39.100 0.084 . 1 . . 498 . . 35 ASP CB . 50745 2 80 . 2 . 1 35 35 ASP N N 15 122.630 0.005 . 1 . . 57 . . 35 ASP N . 50745 2 81 . 2 . 1 36 36 ILE H H 1 7.519 0.003 . 1 . . 28 . . 36 ILE H . 50745 2 82 . 2 . 1 36 36 ILE HA H 1 4.570 0.004 . 1 . . 1047 . . 36 ILE HA . 50745 2 83 . 2 . 1 36 36 ILE HB H 1 1.405 0.011 . 1 . . 1048 . . 36 ILE HB . 50745 2 84 . 2 . 1 36 36 ILE C C 13 175.030 0.028 . 1 . . 493 . . 36 ILE C . 50745 2 85 . 2 . 1 36 36 ILE CA C 13 59.882 0.068 . 1 . . 492 . . 36 ILE CA . 50745 2 86 . 2 . 1 36 36 ILE CB C 13 40.903 0.021 . 1 . . 234 . . 36 ILE CB . 50745 2 87 . 2 . 1 36 36 ILE N N 15 123.306 0.038 . 1 . . 29 . . 36 ILE N . 50745 2 88 . 2 . 1 37 37 LYS H H 1 8.612 0.002 . 1 . . 16 . . 37 LYS H . 50745 2 89 . 2 . 1 37 37 LYS HA H 1 4.713 0.007 . 1 . . 1046 . . 37 LYS HA . 50745 2 90 . 2 . 1 37 37 LYS HB2 H 1 1.742 0.003 . 2 . . 1044 . . 37 LYS HB2 . 50745 2 91 . 2 . 1 37 37 LYS HB3 H 1 1.739 . . 2 . . 1045 . . 37 LYS HB3 . 50745 2 92 . 2 . 1 37 37 LYS C C 13 174.623 0.022 . 1 . . 408 . . 37 LYS C . 50745 2 93 . 2 . 1 37 37 LYS CA C 13 54.661 0.067 . 1 . . 407 . . 37 LYS CA . 50745 2 94 . 2 . 1 37 37 LYS CB C 13 34.851 0.065 . 1 . . 274 . . 37 LYS CB . 50745 2 95 . 2 . 1 37 37 LYS N N 15 127.921 0.032 . 1 . . 17 . . 37 LYS N . 50745 2 96 . 2 . 1 38 38 PHE H H 1 8.962 0.004 . 1 . . 139 . . 38 PHE H . 50745 2 97 . 2 . 1 38 38 PHE HA H 1 5.649 0.001 . 1 . . 1040 . . 38 PHE HA . 50745 2 98 . 2 . 1 38 38 PHE HB2 H 1 2.922 0.013 . 2 . . 1042 . . 38 PHE HB2 . 50745 2 99 . 2 . 1 38 38 PHE HB3 H 1 3.550 0.013 . 2 . . 1043 . . 38 PHE HB3 . 50745 2 100 . 2 . 1 38 38 PHE C C 13 176.390 0.007 . 1 . . 480 . . 38 PHE C . 50745 2 101 . 2 . 1 38 38 PHE CA C 13 57.727 0.04 . 1 . . 482 . . 38 PHE CA . 50745 2 102 . 2 . 1 38 38 PHE CB C 13 41.672 0.042 . 1 . . 481 . . 38 PHE CB . 50745 2 103 . 2 . 1 38 38 PHE N N 15 122.802 0.043 . 1 . . 140 . . 38 PHE N . 50745 2 104 . 2 . 1 39 39 SER H H 1 9.538 0.011 . 1 . . 478 . . 39 SER H . 50745 2 105 . 2 . 1 39 39 SER HA H 1 4.848 . . 1 . . 1041 . . 39 SER HA . 50745 2 106 . 2 . 1 39 39 SER C C 13 172.126 . . 1 . . 479 . . 39 SER C . 50745 2 107 . 2 . 1 39 39 SER CB C 13 65.808 . . 1 . . 483 . . 39 SER CB . 50745 2 108 . 2 . 1 39 39 SER N N 15 117.696 0.029 . 1 . . 477 . . 39 SER N . 50745 2 109 . 2 . 1 53 53 GLU C C 13 176.189 0.011 . 1 . . 543 . . 53 GLU C . 50745 2 110 . 2 . 1 53 53 GLU CA C 13 54.090 0.024 . 1 . . 546 . . 53 GLU CA . 50745 2 111 . 2 . 1 53 53 GLU CB C 13 33.723 . . 1 . . 545 . . 53 GLU CB . 50745 2 112 . 2 . 1 54 54 VAL H H 1 8.835 0.002 . 1 . . 544 . . 54 VAL H . 50745 2 113 . 2 . 1 54 54 VAL HA H 1 4.666 . . 1 . . 1062 . . 54 VAL HA . 50745 2 114 . 2 . 1 54 54 VAL HB H 1 1.973 . . 1 . . 1061 . . 54 VAL HB . 50745 2 115 . 2 . 1 54 54 VAL C C 13 175.975 0.01 . 1 . . 533 . . 54 VAL C . 50745 2 116 . 2 . 1 54 54 VAL CA C 13 61.081 0.061 . 1 . . 535 . . 54 VAL CA . 50745 2 117 . 2 . 1 54 54 VAL CB C 13 33.703 0.051 . 1 . . 538 . . 54 VAL CB . 50745 2 118 . 2 . 1 54 54 VAL N N 15 120.882 0.021 . 1 . . 542 . . 54 VAL N . 50745 2 119 . 2 . 1 55 55 ASN H H 1 9.843 0.002 . 1 . . 76 . . 55 ASN H . 50745 2 120 . 2 . 1 55 55 ASN HA H 1 4.554 0.003 . 1 . . 1063 . . 55 ASN HA . 50745 2 121 . 2 . 1 55 55 ASN HD21 H 1 7.851 0.0 . 1 . . 161 . . 55 ASN HD21 . 50745 2 122 . 2 . 1 55 55 ASN HD22 H 1 7.018 0.0 . 1 . . 648 . . 55 ASN HD22 . 50745 2 123 . 2 . 1 55 55 ASN C C 13 175.765 0.015 . 1 . . 531 . . 55 ASN C . 50745 2 124 . 2 . 1 55 55 ASN CA C 13 54.014 0.033 . 1 . . 528 . . 55 ASN CA . 50745 2 125 . 2 . 1 55 55 ASN CB C 13 36.544 0.052 . 1 . . 265 . . 55 ASN CB . 50745 2 126 . 2 . 1 55 55 ASN N N 15 130.727 0.031 . 1 . . 77 . . 55 ASN N . 50745 2 127 . 2 . 1 55 55 ASN ND2 N 15 109.574 0.002 . 1 . . 162 . . 55 ASN ND2 . 50745 2 128 . 2 . 1 56 56 GLY H H 1 9.066 0.003 . 1 . . 530 . . 56 GLY H . 50745 2 129 . 2 . 1 56 56 GLY C C 13 172.970 . . 1 . . 532 . . 56 GLY C . 50745 2 130 . 2 . 1 56 56 GLY CA C 13 45.422 . . 1 . . 710 . . 56 GLY CA . 50745 2 131 . 2 . 1 56 56 GLY N N 15 103.361 0.022 . 1 . . 529 . . 56 GLY N . 50745 2 132 . 2 . 1 81 81 LYS HA H 1 4.249 . . 1 . . 768 . . 81 LYS HA . 50745 2 133 . 2 . 1 81 81 LYS HB2 H 1 1.818 . . 2 . . 1065 . . 81 LYS HB2 . 50745 2 134 . 2 . 1 81 81 LYS HB3 H 1 2.186 . . 2 . . 1066 . . 81 LYS HB3 . 50745 2 135 . 2 . 1 81 81 LYS C C 13 179.847 . . 1 . . 577 . . 81 LYS C . 50745 2 136 . 2 . 1 81 81 LYS CA C 13 57.344 0.066 . 1 . . 579 . . 81 LYS CA . 50745 2 137 . 2 . 1 81 81 LYS CB C 13 31.571 . . 1 . . 581 . . 81 LYS CB . 50745 2 138 . 2 . 1 82 82 ILE H H 1 8.298 0.004 . 1 . . 471 . . 82 ILE H . 50745 2 139 . 2 . 1 82 82 ILE HA H 1 3.438 0.005 . 1 . . 770 . . 82 ILE HA . 50745 2 140 . 2 . 1 82 82 ILE HB H 1 1.847 . . 1 . . 1067 . . 82 ILE HB . 50745 2 141 . 2 . 1 82 82 ILE C C 13 177.120 0.037 . 1 . . 578 . . 82 ILE C . 50745 2 142 . 2 . 1 82 82 ILE CA C 13 66.079 0.023 . 1 . . 470 . . 82 ILE CA . 50745 2 143 . 2 . 1 82 82 ILE CB C 13 37.829 0.036 . 1 . . 580 . . 82 ILE CB . 50745 2 144 . 2 . 1 82 82 ILE N N 15 122.038 0.041 . 1 . . 472 . . 82 ILE N . 50745 2 145 . 2 . 1 83 83 GLY H H 1 9.030 0.003 . 1 . . 169 . . 83 GLY H . 50745 2 146 . 2 . 1 83 83 GLY HA2 H 1 3.637 0.008 . 2 . . 1064 . . 83 GLY HA2 . 50745 2 147 . 2 . 1 83 83 GLY HA3 H 1 4.133 0.026 . 2 . . 1070 . . 83 GLY HA3 . 50745 2 148 . 2 . 1 83 83 GLY C C 13 177.064 0.064 . 1 . . 468 . . 83 GLY C . 50745 2 149 . 2 . 1 83 83 GLY CA C 13 47.322 0.054 . 1 . . 288 . . 83 GLY CA . 50745 2 150 . 2 . 1 83 83 GLY N N 15 107.130 0.052 . 1 . . 170 . . 83 GLY N . 50745 2 151 . 2 . 1 84 84 GLU H H 1 7.995 0.003 . 1 . . 151 . . 84 GLU H . 50745 2 152 . 2 . 1 84 84 GLU HA H 1 4.070 0.009 . 1 . . 1071 . . 84 GLU HA . 50745 2 153 . 2 . 1 84 84 GLU HB2 H 1 2.198 . . 1 . . 1068 . . 84 GLU HB2 . 50745 2 154 . 2 . 1 84 84 GLU HB3 H 1 2.198 . . 1 . . 1069 . . 84 GLU HB3 . 50745 2 155 . 2 . 1 84 84 GLU C C 13 178.750 0.026 . 1 . . 458 . . 84 GLU C . 50745 2 156 . 2 . 1 84 84 GLU CA C 13 59.145 0.066 . 1 . . 585 . . 84 GLU CA . 50745 2 157 . 2 . 1 84 84 GLU CB C 13 30.153 0.052 . 1 . . 465 . . 84 GLU CB . 50745 2 158 . 2 . 1 84 84 GLU N N 15 121.016 0.023 . 1 . . 152 . . 84 GLU N . 50745 2 159 . 2 . 1 85 85 ALA H H 1 7.589 0.002 . 1 . . 384 . . 85 ALA H . 50745 2 160 . 2 . 1 85 85 ALA HA H 1 4.119 0.007 . 1 . . 1072 . . 85 ALA HA . 50745 2 161 . 2 . 1 85 85 ALA HB1 H 1 1.470 0.016 . 1 . . 1073 . . 85 ALA HB1 . 50745 2 162 . 2 . 1 85 85 ALA HB2 H 1 1.470 0.016 . 1 . . 1073 . . 85 ALA HB2 . 50745 2 163 . 2 . 1 85 85 ALA HB3 H 1 1.470 0.016 . 1 . . 1073 . . 85 ALA HB3 . 50745 2 164 . 2 . 1 85 85 ALA C C 13 180.727 0.039 . 1 . . 456 . . 85 ALA C . 50745 2 165 . 2 . 1 85 85 ALA CA C 13 54.819 0.096 . 1 . . 461 . . 85 ALA CA . 50745 2 166 . 2 . 1 85 85 ALA CB C 13 18.650 0.032 . 1 . . 245 . . 85 ALA CB . 50745 2 167 . 2 . 1 85 85 ALA N N 15 122.163 0.036 . 1 . . 383 . . 85 ALA N . 50745 2 168 . 2 . 1 86 86 LEU H H 1 8.488 0.003 . 1 . . 175 . . 86 LEU H . 50745 2 169 . 2 . 1 86 86 LEU HA H 1 4.274 . . 1 . . 1076 . . 86 LEU HA . 50745 2 170 . 2 . 1 86 86 LEU HB2 H 1 1.766 . . 2 . . 1080 . . 86 LEU HB2 . 50745 2 171 . 2 . 1 86 86 LEU HB3 H 1 1.400 . . 2 . . 1081 . . 86 LEU HB3 . 50745 2 172 . 2 . 1 86 86 LEU C C 13 178.198 0.007 . 1 . . 457 . . 86 LEU C . 50745 2 173 . 2 . 1 86 86 LEU CA C 13 56.971 0.038 . 1 . . 460 . . 86 LEU CA . 50745 2 174 . 2 . 1 86 86 LEU CB C 13 42.605 0.073 . 1 . . 244 . . 86 LEU CB . 50745 2 175 . 2 . 1 86 86 LEU N N 15 119.837 0.039 . 1 . . 176 . . 86 LEU N . 50745 2 176 . 2 . 1 87 87 ALA H H 1 7.240 0.004 . 1 . . 202 . . 87 ALA H . 50745 2 177 . 2 . 1 87 87 ALA HA H 1 4.295 0.005 . 1 . . 1075 . . 87 ALA HA . 50745 2 178 . 2 . 1 87 87 ALA HB1 H 1 1.496 0.009 . 1 . . 1074 . . 87 ALA HB1 . 50745 2 179 . 2 . 1 87 87 ALA HB2 H 1 1.496 0.009 . 1 . . 1074 . . 87 ALA HB2 . 50745 2 180 . 2 . 1 87 87 ALA HB3 H 1 1.496 0.009 . 1 . . 1074 . . 87 ALA HB3 . 50745 2 181 . 2 . 1 87 87 ALA C C 13 177.536 0.005 . 1 . . 403 . . 87 ALA C . 50745 2 182 . 2 . 1 87 87 ALA CA C 13 52.666 0.051 . 1 . . 404 . . 87 ALA CA . 50745 2 183 . 2 . 1 87 87 ALA CB C 13 19.219 0.044 . 1 . . 285 . . 87 ALA CB . 50745 2 184 . 2 . 1 87 87 ALA N N 15 119.191 0.023 . 1 . . 203 . . 87 ALA N . 50745 2 185 . 2 . 1 88 88 LYS H H 1 7.131 0.003 . 1 . . 78 . . 88 LYS H . 50745 2 186 . 2 . 1 88 88 LYS HA H 1 4.032 . . 1 . . 1077 . . 88 LYS HA . 50745 2 187 . 2 . 1 88 88 LYS HB2 H 1 1.816 0.016 . 1 . . 1078 . . 88 LYS HB2 . 50745 2 188 . 2 . 1 88 88 LYS HB3 H 1 1.816 0.016 . 1 . . 1079 . . 88 LYS HB3 . 50745 2 189 . 2 . 1 88 88 LYS C C 13 181.776 . . 1 . . 406 . . 88 LYS C . 50745 2 190 . 2 . 1 88 88 LYS CA C 13 58.898 0.012 . 1 . . 405 . . 88 LYS CA . 50745 2 191 . 2 . 1 88 88 LYS CB C 13 33.379 . . 1 . . 221 . . 88 LYS CB . 50745 2 192 . 2 . 1 88 88 LYS N N 15 123.690 0.031 . 1 . . 79 . . 88 LYS N . 50745 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 50745 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'reduced 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' . . . 50745 3 2 '3D HNCO' . . . 50745 3 3 '3D HNCA' . . . 50745 3 4 '3D HBHA(CO)NH' . . . 50745 3 5 '3D HN(CA)CO' . . . 50745 3 6 '3D 1H-15N TOCSY' . . . 50745 3 7 '3D 1H-15N NOESY' . . . 50745 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 . . 50745 3 2 $software_2 . . 50745 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 4.772 0.005 . 1 . . 769 . . 3 PRO HA . 50745 3 2 . 3 . 1 3 3 PRO HB2 H 1 1.765 . . 2 . . 773 . . 3 PRO HB2 . 50745 3 3 . 3 . 1 3 3 PRO HB3 H 1 2.227 0.024 . 2 . . 774 . . 3 PRO HB3 . 50745 3 4 . 3 . 1 3 3 PRO C C 13 176.513 0.013 . 1 . . 566 . . 3 PRO C . 50745 3 5 . 3 . 1 3 3 PRO CA C 13 62.210 0.034 . 1 . . 567 . . 3 PRO CA . 50745 3 6 . 3 . 1 3 3 PRO CB C 13 31.731 0.037 . 1 . . 568 . . 3 PRO CB . 50745 3 7 . 3 . 1 4 4 VAL H H 1 8.248 0.002 . 1 . . 475 . . 4 VAL H . 50745 3 8 . 3 . 1 4 4 VAL HA H 1 4.286 0.01 . 1 . . 777 . . 4 VAL HA . 50745 3 9 . 3 . 1 4 4 VAL C C 13 174.191 0.02 . 1 . . 559 . . 4 VAL C . 50745 3 10 . 3 . 1 4 4 VAL CA C 13 61.832 0.032 . 1 . . 564 . . 4 VAL CA . 50745 3 11 . 3 . 1 4 4 VAL CB C 13 33.724 0.041 . 1 . . 565 . . 4 VAL CB . 50745 3 12 . 3 . 1 4 4 VAL N N 15 122.065 0.015 . 1 . . 476 . . 4 VAL N . 50745 3 13 . 3 . 1 5 5 GLN H H 1 8.686 0.006 . 1 . . 555 . . 5 GLN H . 50745 3 14 . 3 . 1 5 5 GLN HA H 1 4.821 0.001 . 1 . . 775 . . 5 GLN HA . 50745 3 15 . 3 . 1 5 5 GLN HB2 H 1 2.160 0.003 . 1 . . 782 . . 5 GLN HB2 . 50745 3 16 . 3 . 1 5 5 GLN HB3 H 1 2.160 0.003 . 1 . . 783 . . 5 GLN HB3 . 50745 3 17 . 3 . 1 5 5 GLN HE21 H 1 7.303 0.003 . 1 . . 629 . . 5 GLN HE21 . 50745 3 18 . 3 . 1 5 5 GLN HE22 H 1 6.736 0.004 . 1 . . 631 . . 5 GLN HE22 . 50745 3 19 . 3 . 1 5 5 GLN C C 13 175.176 0.009 . 1 . . 553 . . 5 GLN C . 50745 3 20 . 3 . 1 5 5 GLN CA C 13 54.508 0.057 . 1 . . 557 . . 5 GLN CA . 50745 3 21 . 3 . 1 5 5 GLN CB C 13 29.893 0.05 . 1 . . 563 . . 5 GLN CB . 50745 3 22 . 3 . 1 5 5 GLN CG C 13 33.609 0.032 . 1 . . 627 . . 5 GLN CG . 50745 3 23 . 3 . 1 5 5 GLN N N 15 126.613 0.039 . 1 . . 556 . . 5 GLN N . 50745 3 24 . 3 . 1 5 5 GLN NE2 N 15 111.046 0.143 . 1 . . 628 . . 5 GLN NE2 . 50745 3 25 . 3 . 1 6 6 VAL H H 1 8.925 0.001 . 1 . . 549 . . 6 VAL H . 50745 3 26 . 3 . 1 6 6 VAL C C 13 173.738 . . 1 . . 554 . . 6 VAL C . 50745 3 27 . 3 . 1 6 6 VAL CA C 13 61.544 0.038 . 1 . . 552 . . 6 VAL CA . 50745 3 28 . 3 . 1 6 6 VAL CB C 13 32.767 . . 1 . . 551 . . 6 VAL CB . 50745 3 29 . 3 . 1 6 6 VAL N N 15 128.857 0.031 . 1 . . 550 . . 6 VAL N . 50745 3 30 . 3 . 1 30 30 LYS HA H 1 3.789 . . 1 . . 1086 . . 30 LYS HA . 50745 3 31 . 3 . 1 30 30 LYS HB2 H 1 0.940 . . 2 . . 1082 . . 30 LYS HB2 . 50745 3 32 . 3 . 1 30 30 LYS HB3 H 1 1.150 . . 2 . . 1083 . . 30 LYS HB3 . 50745 3 33 . 3 . 1 31 31 PHE H H 1 7.694 0.001 . 1 . . 592 . . 31 PHE H . 50745 3 34 . 3 . 1 31 31 PHE HA H 1 4.984 . . 1 . . 1087 . . 31 PHE HA . 50745 3 35 . 3 . 1 31 31 PHE HB2 H 1 2.853 . . 1 . . 1084 . . 31 PHE HB2 . 50745 3 36 . 3 . 1 31 31 PHE HB3 H 1 2.853 . . 1 . . 1085 . . 31 PHE HB3 . 50745 3 37 . 3 . 1 31 31 PHE C C 13 173.212 . . 1 . . 590 . . 31 PHE C . 50745 3 38 . 3 . 1 31 31 PHE N N 15 115.819 0.015 . 1 . . 591 . . 31 PHE N . 50745 3 39 . 3 . 1 32 32 PRO C C 13 178.293 0.029 . 1 . . 522 . . 32 PRO C . 50745 3 40 . 3 . 1 32 32 PRO CA C 13 64.976 0.083 . 1 . . 525 . . 32 PRO CA . 50745 3 41 . 3 . 1 32 32 PRO CB C 13 32.054 0.057 . 1 . . 527 . . 32 PRO CB . 50745 3 42 . 3 . 1 33 33 ASN H H 1 8.799 0.003 . 1 . . 521 . . 33 ASN H . 50745 3 43 . 3 . 1 33 33 ASN HA H 1 4.867 . . 1 . . 1093 . . 33 ASN HA . 50745 3 44 . 3 . 1 33 33 ASN HB2 H 1 2.784 . . 2 . . 1096 . . 33 ASN HB2 . 50745 3 45 . 3 . 1 33 33 ASN HB3 H 1 3.018 . . 2 . . 1097 . . 33 ASN HB3 . 50745 3 46 . 3 . 1 33 33 ASN C C 13 174.361 0.018 . 1 . . 513 . . 33 ASN C . 50745 3 47 . 3 . 1 33 33 ASN CA C 13 53.163 0.083 . 1 . . 515 . . 33 ASN CA . 50745 3 48 . 3 . 1 33 33 ASN CB C 13 38.938 0.025 . 1 . . 512 . . 33 ASN CB . 50745 3 49 . 3 . 1 33 33 ASN N N 15 115.539 0.026 . 1 . . 520 . . 33 ASN N . 50745 3 50 . 3 . 1 34 34 ALA H H 1 7.329 0.002 . 1 . . 388 . . 34 ALA H . 50745 3 51 . 3 . 1 34 34 ALA HA H 1 4.496 0.004 . 1 . . 1092 . . 34 ALA HA . 50745 3 52 . 3 . 1 34 34 ALA HB1 H 1 1.430 0.005 . 1 . . 1111 . . 34 ALA HB1 . 50745 3 53 . 3 . 1 34 34 ALA HB2 H 1 1.430 0.005 . 1 . . 1111 . . 34 ALA HB2 . 50745 3 54 . 3 . 1 34 34 ALA HB3 H 1 1.430 0.005 . 1 . . 1111 . . 34 ALA HB3 . 50745 3 55 . 3 . 1 34 34 ALA C C 13 177.078 0.032 . 1 . . 503 . . 34 ALA C . 50745 3 56 . 3 . 1 34 34 ALA CA C 13 51.342 0.072 . 1 . . 505 . . 34 ALA CA . 50745 3 57 . 3 . 1 34 34 ALA CB C 13 22.351 0.056 . 1 . . 504 . . 34 ALA CB . 50745 3 58 . 3 . 1 34 34 ALA N N 15 122.325 0.002 . 1 . . 387 . . 34 ALA N . 50745 3 59 . 3 . 1 35 35 ASP H H 1 8.671 0.001 . 1 . . 136 . . 35 ASP H . 50745 3 60 . 3 . 1 35 35 ASP HA H 1 4.723 0.001 . 1 . . 1091 . . 35 ASP HA . 50745 3 61 . 3 . 1 35 35 ASP HB2 H 1 2.875 0.014 . 2 . . 1054 . . 35 ASP HB2 . 50745 3 62 . 3 . 1 35 35 ASP HB3 H 1 2.469 0.007 . 2 . . 1098 . . 35 ASP HB3 . 50745 3 63 . 3 . 1 35 35 ASP C C 13 173.589 0.017 . 1 . . 496 . . 35 ASP C . 50745 3 64 . 3 . 1 35 35 ASP CA C 13 53.580 0.037 . 1 . . 495 . . 35 ASP CA . 50745 3 65 . 3 . 1 35 35 ASP CB C 13 39.458 0.075 . 1 . . 261 . . 35 ASP CB . 50745 3 66 . 3 . 1 35 35 ASP N N 15 123.061 0.035 . 1 . . 137 . . 35 ASP N . 50745 3 67 . 3 . 1 36 36 ILE H H 1 7.458 0.003 . 1 . . 50 . . 36 ILE H . 50745 3 68 . 3 . 1 36 36 ILE HA H 1 4.553 0.011 . 1 . . 1090 . . 36 ILE HA . 50745 3 69 . 3 . 1 36 36 ILE HB H 1 1.407 0.001 . 1 . . 1101 . . 36 ILE HB . 50745 3 70 . 3 . 1 36 36 ILE C C 13 175.051 0.003 . 1 . . 410 . . 36 ILE C . 50745 3 71 . 3 . 1 36 36 ILE CA C 13 59.367 0.069 . 1 . . 409 . . 36 ILE CA . 50745 3 72 . 3 . 1 36 36 ILE CB C 13 40.382 0.068 . 1 . . 497 . . 36 ILE CB . 50745 3 73 . 3 . 1 36 36 ILE N N 15 124.285 0.02 . 1 . . 51 . . 36 ILE N . 50745 3 74 . 3 . 1 37 37 LYS H H 1 8.998 0.003 . 1 . . 72 . . 37 LYS H . 50745 3 75 . 3 . 1 37 37 LYS HA H 1 4.681 0.007 . 1 . . 1089 . . 37 LYS HA . 50745 3 76 . 3 . 1 37 37 LYS HB2 H 1 1.700 0.012 . 2 . . 1099 . . 37 LYS HB2 . 50745 3 77 . 3 . 1 37 37 LYS HB3 H 1 1.700 0.012 . 2 . . 1100 . . 37 LYS HB3 . 50745 3 78 . 3 . 1 37 37 LYS C C 13 174.779 0.052 . 1 . . 489 . . 37 LYS C . 50745 3 79 . 3 . 1 37 37 LYS CA C 13 54.267 0.086 . 1 . . 488 . . 37 LYS CA . 50745 3 80 . 3 . 1 37 37 LYS CB C 13 34.074 0.039 . 1 . . 487 . . 37 LYS CB . 50745 3 81 . 3 . 1 37 37 LYS N N 15 127.972 0.04 . 1 . . 73 . . 37 LYS N . 50745 3 82 . 3 . 1 38 38 PHE H H 1 8.975 0.003 . 1 . . 44 . . 38 PHE H . 50745 3 83 . 3 . 1 38 38 PHE HA H 1 5.642 . . 1 . . 1088 . . 38 PHE HA . 50745 3 84 . 3 . 1 38 38 PHE HB2 H 1 3.545 . . 2 . . 1094 . . 38 PHE HB2 . 50745 3 85 . 3 . 1 38 38 PHE HB3 H 1 2.952 . . 2 . . 1095 . . 38 PHE HB3 . 50745 3 86 . 3 . 1 38 38 PHE C C 13 176.464 . . 1 . . 484 . . 38 PHE C . 50745 3 87 . 3 . 1 38 38 PHE CA C 13 57.820 . . 1 . . 491 . . 38 PHE CA . 50745 3 88 . 3 . 1 38 38 PHE CB C 13 41.414 . . 1 . . 485 . . 38 PHE CB . 50745 3 89 . 3 . 1 38 38 PHE N N 15 123.819 0.019 . 1 . . 45 . . 38 PHE N . 50745 3 90 . 3 . 1 53 53 GLU C C 13 176.257 0.02 . 1 . . 541 . . 53 GLU C . 50745 3 91 . 3 . 1 54 54 VAL H H 1 8.794 0.001 . 1 . . 539 . . 54 VAL H . 50745 3 92 . 3 . 1 54 54 VAL HA H 1 4.768 0.014 . 1 . . 912 . . 54 VAL HA . 50745 3 93 . 3 . 1 54 54 VAL HB H 1 1.971 . . 1 . . 1103 . . 54 VAL HB . 50745 3 94 . 3 . 1 54 54 VAL C C 13 176.276 0.028 . 1 . . 534 . . 54 VAL C . 50745 3 95 . 3 . 1 54 54 VAL CA C 13 60.984 0.003 . 1 . . 537 . . 54 VAL CA . 50745 3 96 . 3 . 1 54 54 VAL CB C 13 33.727 0.015 . 1 . . 281 . . 54 VAL CB . 50745 3 97 . 3 . 1 54 54 VAL N N 15 120.867 0.004 . 1 . . 540 . . 54 VAL N . 50745 3 98 . 3 . 1 55 55 ASN H H 1 10.077 0.003 . 1 . . 48 . . 55 ASN H . 50745 3 99 . 3 . 1 55 55 ASN HA H 1 4.526 0.01 . 1 . . 1102 . . 55 ASN HA . 50745 3 100 . 3 . 1 55 55 ASN HB2 H 1 2.830 0.008 . 2 . . 920 . . 55 ASN HB2 . 50745 3 101 . 3 . 1 55 55 ASN HB3 H 1 3.261 . . 2 . . 921 . . 55 ASN HB3 . 50745 3 102 . 3 . 1 55 55 ASN HD21 H 1 7.962 0.0 . 1 . . 66 . . 55 ASN HD21 . 50745 3 103 . 3 . 1 55 55 ASN HD22 H 1 6.881 0.0 . 1 . . 191 . . 55 ASN HD22 . 50745 3 104 . 3 . 1 55 55 ASN C C 13 175.731 0.012 . 1 . . 445 . . 55 ASN C . 50745 3 105 . 3 . 1 55 55 ASN CA C 13 53.896 0.034 . 1 . . 447 . . 55 ASN CA . 50745 3 106 . 3 . 1 55 55 ASN CB C 13 36.806 0.036 . 1 . . 280 . . 55 ASN CB . 50745 3 107 . 3 . 1 55 55 ASN N N 15 130.404 0.035 . 1 . . 49 . . 55 ASN N . 50745 3 108 . 3 . 1 55 55 ASN ND2 N 15 111.239 0.014 . 1 . . 67 . . 55 ASN ND2 . 50745 3 109 . 3 . 1 56 56 GLY H H 1 9.131 0.003 . 1 . . 192 . . 56 GLY H . 50745 3 110 . 3 . 1 56 56 GLY HA2 H 1 4.086 0.007 . 2 . . 918 . . 56 GLY HA2 . 50745 3 111 . 3 . 1 56 56 GLY HA3 H 1 3.687 0.007 . 2 . . 919 . . 56 GLY HA3 . 50745 3 112 . 3 . 1 56 56 GLY C C 13 172.978 . . 1 . . 293 . . 56 GLY C . 50745 3 113 . 3 . 1 56 56 GLY CA C 13 45.471 0.007 . 1 . . 292 . . 56 GLY CA . 50745 3 114 . 3 . 1 56 56 GLY N N 15 103.561 0.036 . 1 . . 193 . . 56 GLY N . 50745 3 115 . 3 . 1 83 83 GLY HA2 H 1 4.139 0.001 . 2 . . 1106 . . 83 GLY HA2 . 50745 3 116 . 3 . 1 83 83 GLY HA3 H 1 3.615 . . 2 . . 1107 . . 83 GLY HA3 . 50745 3 117 . 3 . 1 83 83 GLY C C 13 176.979 0.029 . 1 . . 583 . . 83 GLY C . 50745 3 118 . 3 . 1 83 83 GLY CA C 13 47.350 0.076 . 1 . . 582 . . 83 GLY CA . 50745 3 119 . 3 . 1 84 84 GLU H H 1 8.034 0.002 . 1 . . 141 . . 84 GLU H . 50745 3 120 . 3 . 1 84 84 GLU HA H 1 4.070 . . 1 . . 972 . . 84 GLU HA . 50745 3 121 . 3 . 1 84 84 GLU HB2 H 1 2.179 0.017 . 1 . . 973 . . 84 GLU HB2 . 50745 3 122 . 3 . 1 84 84 GLU HB3 H 1 2.179 0.017 . 1 . . 974 . . 84 GLU HB3 . 50745 3 123 . 3 . 1 84 84 GLU C C 13 178.760 0.046 . 1 . . 463 . . 84 GLU C . 50745 3 124 . 3 . 1 84 84 GLU CA C 13 59.138 0.025 . 1 . . 464 . . 84 GLU CA . 50745 3 125 . 3 . 1 84 84 GLU CB C 13 30.146 0.094 . 1 . . 584 . . 84 GLU CB . 50745 3 126 . 3 . 1 84 84 GLU N N 15 121.323 0.032 . 1 . . 142 . . 84 GLU N . 50745 3 127 . 3 . 1 85 85 ALA H H 1 7.665 0.002 . 1 . . 84 . . 85 ALA H . 50745 3 128 . 3 . 1 85 85 ALA HA H 1 4.126 0.008 . 1 . . 966 . . 85 ALA HA . 50745 3 129 . 3 . 1 85 85 ALA HB1 H 1 1.493 0.008 . 1 . . 967 . . 85 ALA HB1 . 50745 3 130 . 3 . 1 85 85 ALA HB2 H 1 1.493 0.008 . 1 . . 967 . . 85 ALA HB2 . 50745 3 131 . 3 . 1 85 85 ALA HB3 H 1 1.493 0.008 . 1 . . 967 . . 85 ALA HB3 . 50745 3 132 . 3 . 1 85 85 ALA C C 13 180.313 0.029 . 1 . . 452 . . 85 ALA C . 50745 3 133 . 3 . 1 85 85 ALA CA C 13 54.934 0.014 . 1 . . 433 . . 85 ALA CA . 50745 3 134 . 3 . 1 85 85 ALA CB C 13 18.596 0.079 . 1 . . 422 . . 85 ALA CB . 50745 3 135 . 3 . 1 85 85 ALA N N 15 122.243 0.033 . 1 . . 85 . . 85 ALA N . 50745 3 136 . 3 . 1 86 86 LEU H H 1 8.410 0.002 . 1 . . 421 . . 86 LEU H . 50745 3 137 . 3 . 1 86 86 LEU HA H 1 4.089 0.001 . 1 . . 962 . . 86 LEU HA . 50745 3 138 . 3 . 1 86 86 LEU HB2 H 1 1.406 . . 2 . . 963 . . 86 LEU HB2 . 50745 3 139 . 3 . 1 86 86 LEU HB3 H 1 1.807 . . 2 . . 964 . . 86 LEU HB3 . 50745 3 140 . 3 . 1 86 86 LEU C C 13 178.274 0.025 . 1 . . 423 . . 86 LEU C . 50745 3 141 . 3 . 1 86 86 LEU CA C 13 57.205 0.017 . 1 . . 462 . . 86 LEU CA . 50745 3 142 . 3 . 1 86 86 LEU CB C 13 42.389 0.078 . 1 . . 238 . . 86 LEU CB . 50745 3 143 . 3 . 1 86 86 LEU N N 15 119.002 0.019 . 1 . . 420 . . 86 LEU N . 50745 3 144 . 3 . 1 87 87 ALA H H 1 7.394 0.003 . 1 . . 189 . . 87 ALA H . 50745 3 145 . 3 . 1 87 87 ALA HA H 1 4.285 0.009 . 1 . . 1105 . . 87 ALA HA . 50745 3 146 . 3 . 1 87 87 ALA HB1 H 1 1.492 0.007 . 1 . . 961 . . 87 ALA HB1 . 50745 3 147 . 3 . 1 87 87 ALA HB2 H 1 1.492 0.007 . 1 . . 961 . . 87 ALA HB2 . 50745 3 148 . 3 . 1 87 87 ALA HB3 H 1 1.492 0.007 . 1 . . 961 . . 87 ALA HB3 . 50745 3 149 . 3 . 1 87 87 ALA C C 13 177.795 0.016 . 1 . . 455 . . 87 ALA C . 50745 3 150 . 3 . 1 87 87 ALA CA C 13 52.884 0.047 . 1 . . 453 . . 87 ALA CA . 50745 3 151 . 3 . 1 87 87 ALA CB C 13 19.451 0.083 . 1 . . 230 . . 87 ALA CB . 50745 3 152 . 3 . 1 87 87 ALA N N 15 119.559 0.032 . 1 . . 190 . . 87 ALA N . 50745 3 153 . 3 . 1 88 88 LYS H H 1 7.225 0.003 . 1 . . 98 . . 88 LYS H . 50745 3 154 . 3 . 1 88 88 LYS HA H 1 4.010 0.024 . 1 . . 1104 . . 88 LYS HA . 50745 3 155 . 3 . 1 88 88 LYS HB2 H 1 1.830 0.022 . 1 . . 1108 . . 88 LYS HB2 . 50745 3 156 . 3 . 1 88 88 LYS HB3 H 1 1.830 0.022 . 1 . . 1109 . . 88 LYS HB3 . 50745 3 157 . 3 . 1 88 88 LYS C C 13 181.793 . . 1 . . 454 . . 88 LYS C . 50745 3 158 . 3 . 1 88 88 LYS CA C 13 59.440 0.041 . 1 . . 645 . . 88 LYS CA . 50745 3 159 . 3 . 1 88 88 LYS CB C 13 33.450 . . 1 . . 225 . . 88 LYS CB . 50745 3 160 . 3 . 1 88 88 LYS N N 15 123.662 0.033 . 1 . . 99 . . 88 LYS N . 50745 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 50745 _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 8 '15N-(1H) NOE' 1 $sample_1 . 50745 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 81 81 LYS H H . . 1 1 81 81 LYS N N . 0.773420912134 0.0503207459911 1120 1120 . . . . . . . . 50745 1 2 . 2 1 33 33 ASN H H . . 2 1 33 33 ASN N N . 0.756873012001 0.2637167349810 1120 1120 . . . . . . . . 50745 1 3 . 1 1 73 73 GLU H H . . 1 1 73 73 GLU N N . 0.731295200053 0.0245441413360 1120 1120 . . . . . . . . 50745 1 4 . 1 1 23 23 LEU H H . . 1 1 23 23 LEU N N . 0.776377900374 0.0355390070530 1120 1120 . . . . . . . . 50745 1 5 . 3 1 4 4 VAL H H . . 3 1 4 4 VAL N N . 0.689619037789 0.0559043879244 1120 1120 . . . . . . . . 50745 1 6 . 1 1 6 6 VAL H H . . 1 1 6 6 VAL N N . 0.797216244560 0.1153560241150 1120 1120 . . . . . . . . 50745 1 7 . 1 1 24 24 GLU H H . . 1 1 24 24 GLU N N . 0.798151162901 0.0331553950280 1120 1120 . . . . . . . . 50745 1 8 . 3 1 31 31 PHE N N . . 3 1 31 31 PHE H H . 0.828044181639 0.0777119247590 1120 1120 . . . . . . . . 50745 1 9 . 1 1 71 71 ASN N N . . 1 1 71 71 ASN H H . 0.782211943120 0.0303934078382 1120 1120 . . . . . . . . 50745 1 10 . 1 1 59 59 VAL H H . . 1 1 59 59 VAL N N . 0.782764474740 0.0652407386477 1120 1120 . . . . . . . . 50745 1 11 . 1 1 56 56 GLY H H . . 1 1 56 56 GLY N N . 0.728976297051 0.0960557863833 1120 1120 . . . . . . . . 50745 1 12 . 1 1 35 35 ASP H H . . 1 1 35 35 ASP N N . 0.709956328512 0.0917247022949 1120 1120 . . . . . . . . 50745 1 13 . 1 1 28 28 ARG H H . . 1 1 28 28 ARG N N . 0.813399584186 0.0472414212621 1120 1120 . . . . . . . . 50745 1 14 . 1 1 40 40 PHE H H . . 1 1 40 40 PHE N N . 0.770838325257 0.0417090368993 1120 1120 . . . . . . . . 50745 1 15 . 1 1 77 77 ARG H H . . 1 1 77 77 ARG N N . 0.798895314537 0.0463582472121 1120 1120 . . . . . . . . 50745 1 16 . 1 1 29 29 MET H H . . 1 1 29 29 MET N N . 0.807383412849 0.0334725119999 1120 1120 . . . . . . . . 50745 1 17 . 1 1 60 60 HIS H H . . 1 1 60 60 HIS N N . 0.769673138506 0.0455293028137 1120 1120 . . . . . . . . 50745 1 18 . 1 1 10 10 TYR H H . . 1 1 10 10 TYR N N . 0.768369093872 0.0430775278973 1120 1120 . . . . . . . . 50745 1 19 . 1 1 5 5 GLN H H . . 1 1 5 5 GLN N N . 0.695515679769 0.0761690590237 1120 1120 . . . . . . . . 50745 1 20 . 1 1 45 45 GLN H H . . 1 1 45 45 GLN N N . 0.676507388047 0.0510209191056 1120 1120 . . . . . . . . 50745 1 21 . 1 1 2 2 ALA H H . . 1 1 2 2 ALA N N . 0.370532247994 0.0811404832733 1120 1120 . . . . . . . . 50745 1 22 . 1 1 50 50 PHE H H . . 1 1 50 50 PHE N N . 0.751580964540 0.0558828487129 1120 1120 . . . . . . . . 50745 1 23 . 1 1 48 48 GLY H H . . 1 1 48 48 GLY N N . 1.054602373830 0.8800295852490 1120 1120 . . . . . . . . 50745 1 24 . 1 1 69 69 VAL H H . . 1 1 69 69 VAL N N . 0.742134819104 0.0448817700040 1120 1120 . . . . . . . . 50745 1 25 . 1 1 30 30 LYS H H . . 1 1 30 30 LYS N N . 0.790172783101 0.0423753215521 1120 1120 . . . . . . . . 50745 1 26 . 1 1 37 37 LYS H H . . 1 1 37 37 LYS N N . 0.721438220678 0.1197294506100 1120 1120 . . . . . . . . 50745 1 27 . 2 1 86 86 LEU H H . . 2 1 86 86 LEU N N . 0.818559144527 0.1927535979130 1120 1120 . . . . . . . . 50745 1 28 . 3 1 37 37 LYS H H . . 3 1 37 37 LYS N N . 0.761464991824 0.1628022791430 1120 1120 . . . . . . . . 50745 1 29 . 1 1 26 26 ALA H H . . 1 1 26 26 ALA N N . 0.819923703225 0.0398550260550 1120 1120 . . . . . . . . 50745 1 30 . 1 1 82 82 ILE H H . . 1 1 82 82 ILE N N . 0.711688137657 0.0483318835997 1120 1120 . . . . . . . . 50745 1 31 . 1 1 33 33 ASN H H . . 1 1 33 33 ASN N N . 0.771456686297 0.1323188430770 1120 1120 . . . . . . . . 50745 1 32 . 1 1 41 41 GLU H H . . 1 1 41 41 GLU N N . 0.777665639894 0.0466622504767 1120 1120 . . . . . . . . 50745 1 33 . 1 1 34 34 ALA H H . . 1 1 34 34 ALA N N . 0.840857497106 0.0662161444564 1120 1120 . . . . . . . . 50745 1 34 . 1 1 66 66 GLY H H . . 1 1 66 66 GLY N N . 0.750369113784 0.0490038672449 1120 1120 . . . . . . . . 50745 1 35 . 1 1 57 57 GLU H H . . 1 1 57 57 GLU N N . 0.738832046082 0.0388915302729 1120 1120 . . . . . . . . 50745 1 36 . 3 1 56 56 GLY H H . . 3 1 56 56 GLY N N . 0.768342014541 0.1117388594300 1120 1120 . . . . . . . . 50745 1 37 . 3 1 88 88 LYS H H . . 3 1 88 88 LYS N N . 0.708679686810 0.0785964345162 1120 1120 . . . . . . . . 50745 1 38 . 2 1 84 84 GLU H H . . 2 1 84 84 GLU N N . 0.789021043031 0.0744389831527 1120 1120 . . . . . . . . 50745 1 39 . 1 1 62 62 LYS H H . . 1 1 62 62 LYS N N . 0.786113312479 0.0597502870572 1120 1120 . . . . . . . . 50745 1 40 . 1 1 4 4 VAL N N . . 1 1 4 4 VAL H H . 0.654170379199 0.0622308404524 1120 1120 . . . . . . . . 50745 1 41 . 2 1 88 88 LYS H H . . 2 1 88 88 LYS N N . 0.623442304464 0.1437664879330 1120 1120 . . . . . . . . 50745 1 42 . 1 1 9 9 LEU H H . . 1 1 9 9 LEU N N . 0.770030496448 0.0606228569769 1120 1120 . . . . . . . . 50745 1 43 . 1 1 7 7 HIS H H . . 1 1 7 7 HIS N N . 0.758365848136 0.0594939148777 1120 1120 . . . . . . . . 50745 1 44 . 1 1 49 49 PHE H H . . 1 1 49 49 PHE N N . 0.736225609500 0.0513339121552 1120 1120 . . . . . . . . 50745 1 45 . 1 1 85 85 ALA H H . . 1 1 85 85 ALA N N . 0.778358627026 0.0620296689460 1120 1120 . . . . . . . . 50745 1 46 . 1 1 68 68 HIS H H . . 1 1 68 68 HIS N N . 0.807818391064 0.0438364990306 1120 1120 . . . . . . . . 50745 1 47 . 1 1 21 21 ARG H H . . 1 1 21 21 ARG N N . 0.808393071485 0.0578900311534 1120 1120 . . . . . . . . 50745 1 48 . 1 1 67 67 GLY H H . . 1 1 67 67 GLY N N . 0.766543904546 0.0456556205170 1120 1120 . . . . . . . . 50745 1 49 . 1 1 87 87 ALA H H . . 1 1 87 87 ALA N N . 0.693583891858 0.0750142260428 1120 1120 . . . . . . . . 50745 1 50 . 3 1 34 34 ALA N N . . 3 1 34 34 ALA H H . 0.693938798020 0.0995891133290 1120 1120 . . . . . . . . 50745 1 51 . 1 1 61 61 SER H H . . 1 1 61 61 SER N N . 0.773256675492 0.0556240298953 1120 1120 . . . . . . . . 50745 1 52 . 1 1 78 78 ILE H H . . 1 1 78 78 ILE N N . 0.750614649968 0.0391921725248 1120 1120 . . . . . . . . 50745 1 53 . 2 1 83 83 GLY H H . . 2 1 83 83 GLY N N . 0.741901501566 0.1043658794720 1120 1120 . . . . . . . . 50745 1 54 . 3 1 36 36 ILE H H . . 3 1 36 36 ILE N N . 0.686827916520 0.1163640026030 1120 1120 . . . . . . . . 50745 1 55 . 3 1 55 55 ASN H H . . 3 1 55 55 ASN N N . 0.782884042479 0.1404805462400 1120 1120 . . . . . . . . 50745 1 56 . 1 1 39 39 SER H H . . 1 1 39 39 SER N N . 0.771435144355 0.0585979845021 1120 1120 . . . . . . . . 50745 1 57 . 1 1 36 36 ILE H H . . 1 1 36 36 ILE N N . 0.666798225086 0.0927166161688 1120 1120 . . . . . . . . 50745 1 58 . 1 1 8 8 VAL H H . . 1 1 8 8 VAL N N . 0.762281884892 0.0516756835432 1120 1120 . . . . . . . . 50745 1 59 . 2 1 56 56 GLY N N . . 2 1 56 56 GLY H H . 0.773785052643 0.1356417933600 1120 1120 . . . . . . . . 50745 1 60 . 2 1 34 34 ALA H H . . 2 1 34 34 ALA N N . 0.714223650954 0.1664325812980 1120 1120 . . . . . . . . 50745 1 61 . 1 1 86 86 LEU H H . . 1 1 86 86 LEU N N . 0.790887072425 0.0816085018231 1120 1120 . . . . . . . . 50745 1 62 . 1 1 72 72 GLN H H . . 1 1 72 72 GLN N N . 0.739312304102 0.0996074786992 1120 1120 . . . . . . . . 50745 1 63 . 3 1 54 54 VAL H H . . 3 1 54 54 VAL N N . 0.743197045181 0.0619746292919 1120 1120 . . . . . . . . 50745 1 64 . 1 1 63 63 LYS H H . . 1 1 63 63 LYS N N . 0.744198748386 0.0503400296567 1120 1120 . . . . . . . . 50745 1 65 . 1 1 22 22 SER H H . . 1 1 22 22 SER N N . 0.786937931315 0.0354371848618 1120 1120 . . . . . . . . 50745 1 66 . 1 1 27 27 ILE H H . . 1 1 27 27 ILE N N . 0.784043740037 0.0452170534417 1120 1120 . . . . . . . . 50745 1 67 . 3 1 84 84 GLU H H . . 3 1 84 84 GLU N N . 0.780562983561 0.1245322382530 1120 1120 . . . . . . . . 50745 1 68 . 1 1 13 13 GLY H H . . 1 1 13 13 GLY N N . 0.720709958512 0.0704639411960 1120 1120 . . . . . . . . 50745 1 69 . 3 1 33 33 ASN N N . . 3 1 33 33 ASN H H . 0.798119922349 0.1032834689400 1120 1120 . . . . . . . . 50745 1 70 . 2 1 54 54 VAL N N . . 2 1 54 54 VAL H H . 0.648044442251 0.1674699260000 1120 1120 . . . . . . . . 50745 1 71 . 1 1 43 43 THR H H . . 1 1 43 43 THR N N . 0.721333743116 0.0591945480417 1120 1120 . . . . . . . . 50745 1 72 . 1 1 88 88 LYS H H . . 1 1 88 88 LYS N N . 0.505217185189 0.0540445235648 1120 1120 . . . . . . . . 50745 1 73 . 2 1 31 31 PHE N N . . 2 1 31 31 PHE H H . 0.882793001229 0.1713031181490 1120 1120 . . . . . . . . 50745 1 74 . 3 1 85 85 ALA H H . . 3 1 85 85 ALA N N . 0.820268537798 0.0889961105467 1120 1120 . . . . . . . . 50745 1 75 . 1 1 38 38 PHE H H . . 1 1 38 38 PHE N N . 0.730562673930 0.0993423430047 1120 1120 . . . . . . . . 50745 1 76 . 1 1 25 25 ASN H H . . 1 1 25 25 ASN N N . 0.743045095636 0.0429166522589 1120 1120 . . . . . . . . 50745 1 77 . 1 1 58 58 LEU H H . . 1 1 58 58 LEU N N . 0.769773072893 0.0466554699066 1120 1120 . . . . . . . . 50745 1 78 . 1 1 51 51 GLU H H . . 1 1 51 51 GLU N N . 0.796696288371 0.0604834037605 1120 1120 . . . . . . . . 50745 1 79 . 2 1 55 55 ASN H H . . 2 1 55 55 ASN N N . 0.740232181802 0.2597337341410 1120 1120 . . . . . . . . 50745 1 80 . 1 1 16 16 TYR H H . . 1 1 16 16 TYR N N . 0.896050040865 0.1849414330890 1120 1120 . . . . . . . . 50745 1 81 . 2 1 5 5 GLN H H . . 2 1 5 5 GLN N N . 0.804818661896 0.2114641173590 1120 1120 . . . . . . . . 50745 1 82 . 2 1 85 85 ALA N N . . 2 1 85 85 ALA H H . 0.778358627026 0.0620296689460 1120 1120 . . . . . . . . 50745 1 83 . 2 1 37 37 LYS H H . . 2 1 37 37 LYS N N . 0.780405947869 0.2697368064020 1120 1120 . . . . . . . . 50745 1 84 . 3 1 87 87 ALA H H . . 3 1 87 87 ALA N N . 0.795548213223 0.1050681040850 1120 1120 . . . . . . . . 50745 1 85 . 1 1 19 19 ARG H H . . 1 1 19 19 ARG N N . 0.792247742823 0.0557970644012 1120 1120 . . . . . . . . 50745 1 86 . 2 1 35 35 ASP H H . . 2 1 35 35 ASP N N . 0.719336027668 0.2120544155610 1120 1120 . . . . . . . . 50745 1 87 . 3 1 5 5 GLN H H . . 3 1 5 5 GLN N N . 0.642750374243 0.1494566731730 1120 1120 . . . . . . . . 50745 1 88 . 3 1 86 86 LEU N N . . 3 1 86 86 LEU H H . 0.794057845813 0.0752601474382 1120 1120 . . . . . . . . 50745 1 89 . 1 1 52 52 VAL H H . . 1 1 52 52 VAL N N . 0.769419913566 0.0582239810187 1120 1120 . . . . . . . . 50745 1 90 . 1 1 54 54 VAL H H . . 1 1 54 54 VAL N N . 0.755869686771 0.0586673154931 1120 1120 . . . . . . . . 50745 1 91 . 3 1 38 38 PHE H H . . 3 1 38 38 PHE N N . 0.744877383427 0.1132839884150 1120 1120 . . . . . . . . 50745 1 92 . 1 1 80 80 ALA H H . . 1 1 80 80 ALA N N . 0.790796655668 0.0491782462379 1120 1120 . . . . . . . . 50745 1 93 . 1 1 11 11 CYS H H . . 1 1 11 11 CYS N N . 0.797116568783 0.0789654868985 1120 1120 . . . . . . . . 50745 1 94 . 2 1 36 36 ILE H H . . 2 1 36 36 ILE N N . 0.415126862151 0.1272671391340 1120 1120 . . . . . . . . 50745 1 95 . 1 1 83 83 GLY H H . . 1 1 83 83 GLY N N . 0.808199703306 0.1139241872510 1120 1120 . . . . . . . . 50745 1 96 . 1 1 20 20 TYR H H . . 1 1 20 20 TYR N N . 0.818503379832 0.0447884159599 1120 1120 . . . . . . . . 50745 1 97 . 1 1 31 31 PHE H H . . 1 1 31 31 PHE N N . 0.785598393193 0.0724159573772 1120 1120 . . . . . . . . 50745 1 98 . 1 1 75 75 VAL H H . . 1 1 75 75 VAL N N . 0.704131855072 0.0309804067335 1120 1120 . . . . . . . . 50745 1 99 . 1 1 53 53 GLU H H . . 1 1 53 53 GLU N N . 0.744961346102 0.0563303263364 1120 1120 . . . . . . . . 50745 1 100 . 2 1 6 6 VAL H H . . 2 1 6 6 VAL N N . 0.755721387172 0.1836727811630 1120 1120 . . . . . . . . 50745 1 101 . 1 1 79 79 PHE H H . . 1 1 79 79 PHE N N . 0.797841939013 0.0463981134183 1120 1120 . . . . . . . . 50745 1 102 . 1 1 14 14 CYS H H . . 1 1 14 14 CYS N N . 0.738784432507 0.1121343009370 1120 1120 . . . . . . . . 50745 1 103 . 1 1 74 74 LYS H H . . 1 1 74 74 LYS N N . 0.756853997842 0.0411529231659 1120 1120 . . . . . . . . 50745 1 104 . 3 1 35 35 ASP H H . . 3 1 35 35 ASP N N . 0.696467615016 0.1040220200830 1120 1120 . . . . . . . . 50745 1 105 . 2 1 4 4 VAL H H . . 2 1 4 4 VAL N N . 0.676600918141 0.1933719263630 1120 1120 . . . . . . . . 50745 1 106 . 2 1 39 39 SER N N . . 2 1 39 39 SER H H . 0.670458968690 0.1300689015790 1120 1120 . . . . . . . . 50745 1 107 . 1 1 42 42 ALA H H . . 1 1 42 42 ALA N N . 0.777099774657 0.0466080313695 1120 1120 . . . . . . . . 50745 1 108 . 2 1 38 38 PHE H H . . 2 1 38 38 PHE N N . 0.705189848228 0.1945628715100 1120 1120 . . . . . . . . 50745 1 109 . 1 1 55 55 ASN H H . . 1 1 55 55 ASN N N . 0.760514823501 0.1172654191900 1120 1120 . . . . . . . . 50745 1 110 . 2 1 82 82 ILE H H . . 2 1 82 82 ILE N N . 0.637159011128 0.1838411536770 1120 1120 . . . . . . . . 50745 1 111 . 1 1 46 46 ALA H H . . 1 1 46 46 ALA N N . 0.825052118542 0.1079049867610 1120 1120 . . . . . . . . 50745 1 112 . 1 1 76 76 GLU H H . . 1 1 76 76 GLU N N . 0.778022664679 0.0399954597999 1120 1120 . . . . . . . . 50745 1 113 . 3 1 6 6 VAL H H . . 3 1 6 6 VAL N N . 0.753860262573 0.1154374514250 1120 1120 . . . . . . . . 50745 1 114 . 1 1 70 70 ASP H H . . 1 1 70 70 ASP N N . 0.736065898036 0.0475637538160 1120 1120 . . . . . . . . 50745 1 115 . 1 1 12 12 GLY H H . . 1 1 12 12 GLY N N . 0.754111502422 0.0715757181636 1120 1120 . . . . . . . . 50745 1 116 . 1 1 65 65 GLY H H . . 1 1 65 65 GLY N N . 0.755099599042 0.0423336693457 1120 1120 . . . . . . . . 50745 1 117 . 1 1 64 64 ASN H H . . 1 1 64 64 ASN N N . 0.727970407086 0.0521880793348 1120 1120 . . . . . . . . 50745 1 118 . 1 1 17 17 GLY H H . . 1 1 17 17 GLY N N . 0.817835248835 0.2456392754720 1120 1120 . . . . . . . . 50745 1 119 . 2 1 87 87 ALA H H . . 2 1 87 87 ALA N N . 0.774478881683 0.1445756933880 1120 1120 . . . . . . . . 50745 1 120 . 1 1 84 84 GLU N N . . 1 1 84 84 GLU H H . 0.695940004729 0.0705081547010 1120 1120 . . . . . . . . 50745 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 50745 _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 Nz _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 9 'T1/R1 relaxation' 1 $sample_1 . 50745 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 15 440.164061617 3.70162207662 2 . . . . 50745 1 2 . 1 1 71 71 ASN N N 15 452.626152295 10.17906461130 3 . . . . 50745 1 3 . 1 1 79 79 PHE N N 15 433.789510597 10.37671995500 5 . . . . 50745 1 4 . 1 1 74 74 LYS N N 15 449.393867793 14.78637324780 11 . . . . 50745 1 5 . 1 1 59 59 VAL N N 15 443.063602961 6.72405780003 13 . . . . 50745 1 6 . 1 1 19 19 ARG N N 15 420.569099050 10.37267959030 15 . . . . 50745 1 7 . 2 1 37 37 LYS N N 15 431.601737595 7.80813133342 17 . . . . 50745 1 8 . 1 1 53 53 GLU N N 15 426.658342312 6.76473245641 21 . . . . 50745 1 9 . 1 1 81 81 LYS N N 15 447.636761732 8.49390222891 23 . . . . 50745 1 10 . 1 1 23 23 LEU N N 15 445.518325984 8.91248745109 27 . . . . 50745 1 11 . 2 1 36 36 ILE N N 15 542.201669375 10.59331573130 29 . . . . 50745 1 12 . 1 1 39 39 SER N N 15 423.468653320 6.15518852236 31 . . . . 50745 1 13 . 1 1 8 8 VAL N N 15 444.574012666 15.76821128840 33 . . . . 50745 1 14 . 1 1 68 68 HIS N N 15 436.636567081 14.84204051500 35 . . . . 50745 1 15 . 1 1 52 52 VAL N N 15 444.763411609 12.68626729710 37 . . . . 50745 1 16 . 1 1 88 88 LYS N N 15 547.820159285 4.13122353478 39 . . . . 50745 1 17 . 1 1 9 9 LEU N N 15 427.498771342 8.61094598631 41 . . . . 50745 1 18 . 2 1 33 33 ASN N N 15 470.652773081 20.04135524260 43 . . . . 50745 1 19 . 3 1 38 38 PHE N N 15 456.245635598 8.35994599100 45 . . . . 50745 1 20 . 1 1 31 31 PHE N N 15 468.460051124 6.48916508779 47 . . . . 50745 1 21 . 3 1 55 55 ASN N N 15 416.420703102 3.94966079085 49 . . . . 50745 1 22 . 3 1 36 36 ILE N N 15 473.510214283 7.66296261202 51 . . . . 50745 1 23 . 1 1 33 33 ASN N N 15 464.254488197 10.00437649290 55 . . . . 50745 1 24 . 2 1 35 35 ASP N N 15 469.693215927 12.45919852150 57 . . . . 50745 1 25 . 1 1 35 35 ASP N N 15 470.169442476 11.58130623670 59 . . . . 50745 1 26 . 1 1 70 70 ASP N N 15 447.882297930 11.27261347510 63 . . . . 50745 1 27 . 1 1 25 25 ASN N N 15 457.559201474 6.21173940230 69 . . . . 50745 1 28 . 1 1 6 6 VAL N N 15 443.584255830 7.84272090701 71 . . . . 50745 1 29 . 3 1 37 37 LYS N N 15 433.053746463 6.58168910404 73 . . . . 50745 1 30 . 1 1 61 61 SER N N 15 429.259563691 11.28261917650 75 . . . . 50745 1 31 . 2 1 55 55 ASN N N 15 405.907074641 6.95838636622 77 . . . . 50745 1 32 . 2 1 88 88 LYS N N 15 514.221234266 8.75181211102 79 . . . . 50745 1 33 . 1 1 55 55 ASN N N 15 417.668158517 4.38784645006 81 . . . . 50745 1 34 . 1 1 38 38 PHE N N 15 455.357386282 9.36611977159 83 . . . . 50745 1 35 . 3 1 85 85 ALA N N 15 435.500010140 7.30830144435 85 . . . . 50745 1 36 . 1 1 51 51 GLU N N 15 437.460478888 18.64016118180 87 . . . . 50745 1 37 . 1 1 62 62 LYS N N 15 440.973913551 22.15157510680 89 . . . . 50745 1 38 . 1 1 22 22 SER N N 15 468.083624457 12.98490424300 91 . . . . 50745 1 39 . 1 1 85 85 ALA N N 15 440.185534850 4.11372687846 93 . . . . 50745 1 40 . 1 1 42 42 ALA N N 15 439.992666665 4.25002127312 95 . . . . 50745 1 41 . 1 1 40 40 PHE N N 15 421.999776962 7.07818114608 97 . . . . 50745 1 42 . 3 1 88 88 LYS N N 15 506.601772707 8.82150632636 99 . . . . 50745 1 43 . 1 1 34 34 ALA N N 15 502.257051152 9.04996841737 101 . . . . 50745 1 44 . 2 1 6 6 VAL N N 15 440.408962673 12.51351057610 103 . . . . 50745 1 45 . 1 1 82 82 ILE N N 15 439.067343936 5.95494656831 107 . . . . 50745 1 46 . 1 1 10 10 TYR N N 15 401.128706885 8.97909762426 110 . . . . 50745 1 47 . 1 1 37 37 LYS N N 15 439.004109907 4.98972399165 112 . . . . 50745 1 48 . 1 1 80 80 ALA N N 15 430.710039782 6.00318448400 114 . . . . 50745 1 49 . 1 1 86 86 LEU N N 15 444.701242978 5.72408794070 116 . . . . 50745 1 50 . 2 1 5 5 GLN N N 15 434.154995626 4.65459548584 118 . . . . 50745 1 51 . 1 1 41 41 GLU N N 15 446.669427060 13.13348662120 122 . . . . 50745 1 52 . 1 1 58 58 LEU N N 15 452.147987321 18.09219929830 124 . . . . 50745 1 53 . 1 1 26 26 ALA N N 15 447.141235762 5.58618501493 131 . . . . 50745 1 54 . 1 1 7 7 HIS N N 15 435.318637526 10.23065102890 133 . . . . 50745 1 55 . 1 1 57 57 GLU N N 15 443.972543164 5.41657896384 135 . . . . 50745 1 56 . 3 1 35 35 ASP N N 15 463.564552098 9.71310979415 137 . . . . 50745 1 57 . 2 1 38 38 PHE N N 15 454.221024682 14.91324586960 140 . . . . 50745 1 58 . 3 1 84 84 GLU N N 15 428.700974850 7.71180866763 142 . . . . 50745 1 59 . 1 1 20 20 TYR N N 15 448.819673228 8.39510889850 145 . . . . 50745 1 60 . 1 1 73 73 GLU N N 15 465.964206733 13.38130516920 149 . . . . 50745 1 61 . 2 1 84 84 GLU N N 15 450.986980815 4.47478734489 152 . . . . 50745 1 62 . 2 1 4 4 VAL N N 15 459.825386644 6.00227792056 154 . . . . 50745 1 63 . 1 1 54 54 VAL N N 15 446.403225020 8.73293620293 156 . . . . 50745 1 64 . 1 1 66 66 GLY N N 15 411.339583380 9.29807548043 158 . . . . 50745 1 65 . 1 1 30 30 LYS N N 15 443.816926552 7.11994042054 160 . . . . 50745 1 66 . 1 1 24 24 GLU N N 15 448.058306652 9.28862954188 164 . . . . 50745 1 67 . 1 1 87 87 ALA N N 15 467.902952594 3.37406382206 166 . . . . 50745 1 68 . 1 1 64 64 ASN N N 15 442.697709684 7.44158065223 168 . . . . 50745 1 69 . 2 1 83 83 GLY N N 15 418.010958881 3.54066352662 170 . . . . 50745 1 70 . 1 1 76 76 GLU N N 15 434.639998559 4.89980219568 172 . . . . 50745 1 71 . 1 1 67 67 GLY N N 15 417.243214330 11.65838196090 174 . . . . 50745 1 72 . 2 1 86 86 LEU N N 15 431.638650073 8.05868881732 176 . . . . 50745 1 73 . 1 1 83 83 GLY N N 15 427.982484771 6.30598396933 178 . . . . 50745 1 74 . 1 1 77 77 ARG N N 15 440.054833196 5.39563402238 180 . . . . 50745 1 75 . 1 1 65 65 GLY N N 15 462.484052093 10.00079472000 182 . . . . 50745 1 76 . 1 1 78 78 ILE N N 15 429.556352022 3.67701627812 184 . . . . 50745 1 77 . 1 1 36 36 ILE N N 15 496.880710238 7.63795760014 188 . . . . 50745 1 78 . 3 1 87 87 ALA N N 15 451.980784935 7.07896270029 190 . . . . 50745 1 79 . 3 1 56 56 GLY N N 15 424.861784930 13.24555359910 193 . . . . 50745 1 80 . 1 1 28 28 ARG N N 15 451.250809106 7.27854210634 195 . . . . 50745 1 81 . 1 1 29 29 MET N N 15 454.649244276 7.44375189268 197 . . . . 50745 1 82 . 1 1 56 56 GLY N N 15 429.707071211 10.19566927910 199 . . . . 50745 1 83 . 1 1 75 75 VAL N N 15 438.938202549 12.41443648100 201 . . . . 50745 1 84 . 2 1 87 87 ALA N N 15 448.477555485 5.68188033842 203 . . . . 50745 1 85 . 1 1 69 69 VAL N N 15 431.955854278 8.65040554739 205 . . . . 50745 1 86 . 1 1 72 72 GLN N N 15 453.030007586 13.67148417770 207 . . . . 50745 1 87 . 1 1 60 60 HIS N N 15 442.936439942 9.88847314157 209 . . . . 50745 1 88 . 1 1 27 27 ILE N N 15 454.950432905 5.58621305272 211 . . . . 50745 1 89 . 1 1 21 21 ARG N N 15 442.443739528 6.70576530742 213 . . . . 50745 1 90 . 2 1 85 85 ALA N N 15 440.185534850 4.11372687846 383 . . . . 50745 1 91 . 3 1 34 34 ALA N N 15 482.799645052 8.51328983754 387 . . . . 50745 1 92 . 3 1 86 86 LEU N N 15 432.367476698 6.68473188943 420 . . . . 50745 1 93 . 1 1 84 84 GLU N N 15 447.850120159 5.45569380341 449 . . . . 50745 1 94 . 2 1 82 82 ILE N N 15 439.386124930 13.98113790720 472 . . . . 50745 1 95 . 1 1 4 4 VAL N N 15 459.908008703 6.47045279898 473 . . . . 50745 1 96 . 3 1 4 4 VAL N N 15 441.767620439 6.68893828146 476 . . . . 50745 1 97 . 2 1 39 39 SER N N 15 417.828330300 8.06709889761 477 . . . . 50745 1 98 . 2 1 31 31 PHE N N 15 488.745098543 7.40655027671 506 . . . . 50745 1 99 . 2 1 34 34 ALA N N 15 484.861623842 9.76384345333 509 . . . . 50745 1 100 . 3 1 33 33 ASN N N 15 464.050034375 12.17701424880 520 . . . . 50745 1 101 . 2 1 56 56 GLY N N 15 435.909436917 10.79151239760 529 . . . . 50745 1 102 . 3 1 54 54 VAL N N 15 445.602959449 10.20635989630 540 . . . . 50745 1 103 . 2 1 54 54 VAL N N 15 437.606496962 12.65501195940 542 . . . . 50745 1 104 . 3 1 6 6 VAL N N 15 449.024631201 10.86930856160 550 . . . . 50745 1 105 . 3 1 5 5 GLN N N 15 432.235981912 5.77842126990 556 . . . . 50745 1 106 . 3 1 31 31 PHE N N 15 474.001330745 7.20064560384 591 . . . . 50745 1 107 . 1 1 13 13 GLY N N 15 426.564313229 12.04086834320 684 . . . . 50745 1 108 . 1 1 12 12 GLY N N 15 408.659274904 8.45373496403 686 . . . . 50745 1 109 . 1 1 17 17 GLY N N 15 446.183038246 24.84687069350 688 . . . . 50745 1 110 . 1 1 49 49 PHE N N 15 412.148374161 6.65634083240 692 . . . . 50745 1 111 . 1 1 11 11 CYS N N 15 424.881370734 15.21700681850 696 . . . . 50745 1 112 . 1 1 14 14 CYS N N 15 450.948342240 19.78448900220 698 . . . . 50745 1 113 . 1 1 50 50 PHE N N 15 427.703156414 9.22345811471 700 . . . . 50745 1 114 . 1 1 43 43 THR N N 15 429.482041314 9.95659177321 702 . . . . 50745 1 115 . 1 1 46 46 ALA N N 15 480.684214815 12.46636140550 704 . . . . 50745 1 116 . 1 1 45 45 GLN N N 15 467.103767756 13.10401135230 706 . . . . 50745 1 117 . 1 1 63 63 LYS N N 15 436.373274204 12.16947258380 708 . . . . 50745 1 118 . 1 1 16 16 TYR N N 15 453.335370033 10.10001509700 731 . . . . 50745 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 50745 _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 10 'T2/R2 relaxation' 1 $sample_1 . 50745 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 15 149.5339066100 1.281239407600 . . 2 . . . . 50745 1 2 . 1 1 71 71 ASN N N 15 147.9621544720 2.448519890730 . . 3 . . . . 50745 1 3 . 1 1 79 79 PHE N N 15 125.2496057300 0.543749768193 . . 5 . . . . 50745 1 4 . 1 1 74 74 LYS N N 15 127.4307049400 1.390075209100 . . 11 . . . . 50745 1 5 . 1 1 59 59 VAL N N 15 152.2955419790 1.385870595750 . . 13 . . . . 50745 1 6 . 1 1 19 19 ARG N N 15 123.8014600320 2.911409937080 . . 15 . . . . 50745 1 7 . 2 1 37 37 LYS N N 15 157.1228978200 3.442187935960 . . 17 . . . . 50745 1 8 . 1 1 53 53 GLU N N 15 135.9137962640 3.710177099940 . . 21 . . . . 50745 1 9 . 1 1 81 81 LYS N N 15 123.1638918690 0.824239883679 . . 23 . . . . 50745 1 10 . 1 1 23 23 LEU N N 15 128.9672612240 0.956442532836 . . 27 . . . . 50745 1 11 . 2 1 36 36 ILE N N 15 153.2172622340 3.653698520720 . . 29 . . . . 50745 1 12 . 1 1 39 39 SER N N 15 133.7859338980 1.529682095970 . . 31 . . . . 50745 1 13 . 1 1 8 8 VAL N N 15 144.8798040330 1.771543820650 . . 33 . . . . 50745 1 14 . 1 1 68 68 HIS N N 15 130.7922463700 2.140717448530 . . 35 . . . . 50745 1 15 . 1 1 52 52 VAL N N 15 142.5719923010 1.667091262240 . . 37 . . . . 50745 1 16 . 1 1 88 88 LYS N N 15 205.3167694260 1.248806918650 . . 39 . . . . 50745 1 17 . 1 1 9 9 LEU N N 15 97.6265608094 1.721597916290 . . 41 . . . . 50745 1 18 . 2 1 33 33 ASN N N 15 140.0552117170 2.411655433250 . . 43 . . . . 50745 1 19 . 3 1 38 38 PHE N N 15 146.6398659980 3.727975755390 . . 45 . . . . 50745 1 20 . 1 1 31 31 PHE N N 15 127.9593024950 0.814686336543 . . 47 . . . . 50745 1 21 . 3 1 55 55 ASN N N 15 101.6036440760 1.640508641130 . . 49 . . . . 50745 1 22 . 3 1 36 36 ILE N N 15 157.7472368310 1.541625384510 . . 51 . . . . 50745 1 23 . 1 1 33 33 ASN N N 15 141.1293249980 3.510535595680 . . 55 . . . . 50745 1 24 . 2 1 35 35 ASP N N 15 149.2934558150 2.045687141840 . . 57 . . . . 50745 1 25 . 1 1 35 35 ASP N N 15 143.2861852920 1.627401314030 . . 59 . . . . 50745 1 26 . 1 1 70 70 ASP N N 15 148.2261149140 1.974742608850 . . 63 . . . . 50745 1 27 . 1 1 2 2 ALA N N 15 186.3525259530 4.720718281450 . . 65 . . . . 50745 1 28 . 1 1 25 25 ASN N N 15 123.3339536740 0.855209922557 . . 69 . . . . 50745 1 29 . 1 1 6 6 VAL N N 15 170.3442112000 8.745805786420 . . 71 . . . . 50745 1 30 . 3 1 37 37 LYS N N 15 158.3041845990 2.265699226170 . . 73 . . . . 50745 1 31 . 1 1 61 61 SER N N 15 133.6106845560 2.754887409820 . . 75 . . . . 50745 1 32 . 2 1 55 55 ASN N N 15 96.3665667618 5.839456317250 . . 77 . . . . 50745 1 33 . 2 1 88 88 LYS N N 15 156.8916046460 1.885271562380 . . 79 . . . . 50745 1 34 . 1 1 55 55 ASN N N 15 104.0982419550 1.810490716830 . . 81 . . . . 50745 1 35 . 1 1 38 38 PHE N N 15 155.5793120760 2.630712660340 . . 83 . . . . 50745 1 36 . 3 1 85 85 ALA N N 15 133.4642555450 0.923504498397 . . 85 . . . . 50745 1 37 . 1 1 51 51 GLU N N 15 121.2886326580 3.776894341410 . . 87 . . . . 50745 1 38 . 1 1 62 62 LYS N N 15 89.3880023280 1.178401820530 . . 89 . . . . 50745 1 39 . 1 1 22 22 SER N N 15 127.8957149160 0.860244159101 . . 91 . . . . 50745 1 40 . 1 1 85 85 ALA N N 15 131.7599843080 0.872823934165 . . 93 . . . . 50745 1 41 . 1 1 42 42 ALA N N 15 119.7923082880 0.999381803769 . . 95 . . . . 50745 1 42 . 1 1 40 40 PHE N N 15 126.7285461540 1.487022336520 . . 97 . . . . 50745 1 43 . 3 1 88 88 LYS N N 15 146.7849107930 1.334745331120 . . 99 . . . . 50745 1 44 . 1 1 34 34 ALA N N 15 152.2075254670 1.754663096400 . . 101 . . . . 50745 1 45 . 2 1 6 6 VAL N N 15 122.6210842040 2.471153867610 . . 103 . . . . 50745 1 46 . 1 1 82 82 ILE N N 15 138.6292307010 0.787061264073 . . 107 . . . . 50745 1 47 . 1 1 10 10 TYR N N 15 118.0265896280 1.124576514040 . . 110 . . . . 50745 1 48 . 1 1 37 37 LYS N N 15 153.3391923750 1.944305377680 . . 112 . . . . 50745 1 49 . 1 1 80 80 ALA N N 15 126.6154663430 0.614324980224 . . 114 . . . . 50745 1 50 . 1 1 86 86 LEU N N 15 132.4978070910 1.145367300700 . . 116 . . . . 50745 1 51 . 2 1 5 5 GLN N N 15 153.6397514960 2.471850128550 . . 118 . . . . 50745 1 52 . 1 1 41 41 GLU N N 15 136.5769496930 1.276161210150 . . 122 . . . . 50745 1 53 . 1 1 58 58 LEU N N 15 122.0825264830 3.425194246290 . . 124 . . . . 50745 1 54 . 1 1 26 26 ALA N N 15 124.9309978880 0.775324721623 . . 131 . . . . 50745 1 55 . 1 1 7 7 HIS N N 15 144.1436101470 1.596740195890 . . 133 . . . . 50745 1 56 . 1 1 57 57 GLU N N 15 137.5193087540 0.974488044840 . . 135 . . . . 50745 1 57 . 3 1 35 35 ASP N N 15 139.3666552080 2.930147214670 . . 137 . . . . 50745 1 58 . 2 1 38 38 PHE N N 15 144.5406787350 2.966826330240 . . 140 . . . . 50745 1 59 . 3 1 84 84 GLU N N 15 128.1577411510 0.831450546866 . . 142 . . . . 50745 1 60 . 1 1 20 20 TYR N N 15 124.3749869250 1.344167021460 . . 145 . . . . 50745 1 61 . 1 1 73 73 GLU N N 15 136.1364262840 1.194015350450 . . 149 . . . . 50745 1 62 . 2 1 84 84 GLU N N 15 125.5741603070 0.843641683488 . . 152 . . . . 50745 1 63 . 2 1 4 4 VAL N N 15 152.8329319440 3.545567980920 . . 154 . . . . 50745 1 64 . 1 1 54 54 VAL N N 15 140.7257946680 0.774276032182 . . 156 . . . . 50745 1 65 . 1 1 66 66 GLY N N 15 142.8534417630 2.315501043990 . . 158 . . . . 50745 1 66 . 1 1 30 30 LYS N N 15 124.0716164730 0.513338174712 . . 160 . . . . 50745 1 67 . 1 1 24 24 GLU N N 15 120.8541585630 0.571883203195 . . 164 . . . . 50745 1 68 . 1 1 87 87 ALA N N 15 140.7350632270 0.948728480159 . . 166 . . . . 50745 1 69 . 1 1 64 64 ASN N N 15 130.4811396050 2.064882808700 . . 168 . . . . 50745 1 70 . 2 1 83 83 GLY N N 15 101.1404894720 1.841497694480 . . 170 . . . . 50745 1 71 . 1 1 76 76 GLU N N 15 126.8114031100 0.607788380097 . . 172 . . . . 50745 1 72 . 1 1 67 67 GLY N N 15 102.1884555050 2.033852923680 . . 174 . . . . 50745 1 73 . 2 1 86 86 LEU N N 15 132.3222123090 1.709686270600 . . 176 . . . . 50745 1 74 . 1 1 83 83 GLY N N 15 94.1174893233 2.251031998450 . . 178 . . . . 50745 1 75 . 1 1 77 77 ARG N N 15 123.7678962250 0.514499981386 . . 180 . . . . 50745 1 76 . 1 1 65 65 GLY N N 15 123.3477534800 4.443926146650 . . 182 . . . . 50745 1 77 . 1 1 78 78 ILE N N 15 131.3801869340 0.254791962355 . . 184 . . . . 50745 1 78 . 1 1 36 36 ILE N N 15 156.1014089000 1.711094600050 . . 188 . . . . 50745 1 79 . 3 1 87 87 ALA N N 15 127.5697949020 1.097833345940 . . 190 . . . . 50745 1 80 . 3 1 56 56 GLY N N 15 125.3743539160 6.437161739100 . . 193 . . . . 50745 1 81 . 1 1 28 28 ARG N N 15 118.1147070570 0.764225489840 . . 195 . . . . 50745 1 82 . 1 1 29 29 MET N N 15 127.9049930560 0.751552420949 . . 197 . . . . 50745 1 83 . 1 1 56 56 GLY N N 15 127.0567763220 5.180473498040 . . 199 . . . . 50745 1 84 . 1 1 75 75 VAL N N 15 133.7514203920 1.037964273850 . . 201 . . . . 50745 1 85 . 2 1 87 87 ALA N N 15 130.5193322030 1.743790306420 . . 203 . . . . 50745 1 86 . 1 1 69 69 VAL N N 15 131.5424585840 1.678217112070 . . 205 . . . . 50745 1 87 . 1 1 72 72 GLN N N 15 130.1542867630 2.248982290290 . . 207 . . . . 50745 1 88 . 1 1 60 60 HIS N N 15 131.0652483480 0.831856804254 . . 209 . . . . 50745 1 89 . 1 1 27 27 ILE N N 15 121.7421136020 0.928237644182 . . 211 . . . . 50745 1 90 . 1 1 21 21 ARG N N 15 118.4202844270 1.228638142910 . . 213 . . . . 50745 1 91 . 2 1 85 85 ALA N N 15 132.8611163560 0.794741194647 . . 383 . . . . 50745 1 92 . 3 1 34 34 ALA N N 15 147.5114912500 2.120293387400 . . 387 . . . . 50745 1 93 . 3 1 86 86 LEU N N 15 130.0689826940 1.576406151640 . . 420 . . . . 50745 1 94 . 1 1 84 84 GLU N N 15 135.1130121520 0.856455887301 . . 449 . . . . 50745 1 95 . 2 1 82 82 ILE N N 15 134.1285157710 1.523267630930 . . 472 . . . . 50745 1 96 . 1 1 4 4 VAL N N 15 143.7577241830 1.031475316340 . . 473 . . . . 50745 1 97 . 3 1 4 4 VAL N N 15 145.2022805210 0.960687897947 . . 476 . . . . 50745 1 98 . 2 1 39 39 SER N N 15 133.3520398950 1.065886395210 . . 477 . . . . 50745 1 99 . 2 1 31 31 PHE N N 15 129.8653005680 1.510106699520 . . 506 . . . . 50745 1 100 . 2 1 34 34 ALA N N 15 164.6325276640 2.432185637610 . . 509 . . . . 50745 1 101 . 3 1 33 33 ASN N N 15 141.4535267780 3.407911893120 . . 520 . . . . 50745 1 102 . 2 1 56 56 GLY N N 15 127.3434726590 5.256164523620 . . 529 . . . . 50745 1 103 . 3 1 54 54 VAL N N 15 140.7257946680 0.774276032182 . . 540 . . . . 50745 1 104 . 2 1 54 54 VAL N N 15 141.5755322920 2.104067383320 . . 542 . . . . 50745 1 105 . 3 1 6 6 VAL N N 15 161.3155068390 10.521299333700 . . 550 . . . . 50745 1 106 . 3 1 5 5 GLN N N 15 147.1720309200 1.979580959250 . . 556 . . . . 50745 1 107 . 3 1 31 31 PHE N N 15 128.1257031600 0.600569485694 . . 591 . . . . 50745 1 108 . 1 1 13 13 GLY N N 15 55.2861889286 0.958306391179 . . 684 . . . . 50745 1 109 . 1 1 12 12 GLY N N 15 76.1693835550 0.799668884892 . . 686 . . . . 50745 1 110 . 1 1 17 17 GLY N N 15 103.5093103660 3.928135818670 . . 688 . . . . 50745 1 111 . 1 1 49 49 PHE N N 15 89.0789587800 0.838627267600 . . 692 . . . . 50745 1 112 . 1 1 48 48 GLY N N 15 54.7160874115 4.282250121190 . . 694 . . . . 50745 1 113 . 1 1 11 11 CYS N N 15 88.9492889512 1.970859398150 . . 696 . . . . 50745 1 114 . 1 1 14 14 CYS N N 15 74.9946393878 1.813449116880 . . 698 . . . . 50745 1 115 . 1 1 50 50 PHE N N 15 99.9888369238 0.903875132297 . . 700 . . . . 50745 1 116 . 1 1 43 43 THR N N 15 98.9434850782 1.238867691650 . . 702 . . . . 50745 1 117 . 1 1 46 46 ALA N N 15 116.2861053100 4.734464899240 . . 704 . . . . 50745 1 118 . 1 1 45 45 GLN N N 15 84.8722826633 0.972505779890 . . 706 . . . . 50745 1 119 . 1 1 63 63 LYS N N 15 101.7543988800 1.392810218240 . . 708 . . . . 50745 1 120 . 1 1 16 16 TYR N N 15 122.4838515720 2.645723199230 . . 731 . . . . 50745 1 stop_ save_