data_4991 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4991 _Entry.Title ; Identification of a novel archaebacterial thioredoxin: Determination of function through structure. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-04-17 _Entry.Accession_date 2001-04-18 _Entry.Last_release_date 2002-08-22 _Entry.Original_release_date 2002-08-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Sudeepa Bhattacharyya . . . 4991 2 Bahram Habibi-Nazhad . . . 4991 3 Godwin Amegbey . . . 4991 4 Carolyn Slupsky . M. . 4991 5 Adelinda Yee . . . 4991 6 Cheryl Arrowsmith . . . 4991 7 David Wishart . S. . 4991 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4991 coupling_constants 1 4991 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 4991 '15N chemical shifts' 78 4991 '1H chemical shifts' 442 4991 'coupling constants' 57 4991 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-08-22 2001-04-17 original author . 4991 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1ILO 'BMRB Entry Tracking System' 4991 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4991 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21937742 _Citation.DOI . _Citation.PubMed_ID 11939770 _Citation.Full_citation . _Citation.Title ; Identification of a Novel Archaebacterial Thioredoxin: Determination of Function through Structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 4760 _Citation.Page_last 4770 _Citation.Year 2002 _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.Entry_ID _Citation_author.Citation_ID 1 Sudeepa Bhattacharyya . . . 4991 1 2 Bahram Habibi-Nazhad . . . 4991 1 3 Godwin Amegbey . . . 4991 1 4 Carolyn Slupsky . M. . 4991 1 5 Adelinda Yee . . . 4991 1 6 Cheryl Arrowsmith . . . 4991 1 7 David Wishart . S. . 4991 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MtH895 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MtH895 _Assembly.Entry_ID 4991 _Assembly.ID 1 _Assembly.Name 'thioredoxin like protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4991 1 stop_ 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 MtH895 1 $MtH895 . . . native . . . . . 4991 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID MtH895 abbreviation 4991 1 'thioredoxin like protein' system 4991 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'catalyse cellular redox reactions' 4991 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MtH895 _Entity.Sf_category entity _Entity.Sf_framecode MtH895 _Entity.Entry_ID 4991 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'thioredoxin from Methanobacterium thermoautotrophicum delta H' _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 ; MMKIQIYGTGCANCQMLEKN AREAVKELGIDAEFEKIKEM DQILEAGLTALPGLAVDGEL KIMGRVASKEEIKKILS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8500 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 no PDB 1ILO . "Nmr Structure Of A Thioredoxin, Mth895, From The Archeon Methanobacterium Thermoautotrophicum Strain Delta H." . . . . . 100.00 77 100.00 100.00 1.96e-45 . . . . 4991 1 2 no DBJ BAM70061 . "conserved hypothetical protein [Methanothermobacter thermautotrophicus CaT2]" . . . . . 98.70 76 98.68 98.68 1.97e-43 . . . . 4991 1 3 no GB AAB85393 . "conserved protein [Methanothermobacter thermautotrophicus str. Delta H]" . . . . . 100.00 77 100.00 100.00 1.96e-45 . . . . 4991 1 4 no REF NP_276032 . "hypothetical protein MTH895 [Methanothermobacter thermautotrophicus str. Delta H]" . . . . . 100.00 77 100.00 100.00 1.96e-45 . . . . 4991 1 5 no REF WP_010876528 . "hypothetical protein [Methanothermobacter thermautotrophicus]" . . . . . 100.00 77 100.00 100.00 1.96e-45 . . . . 4991 1 6 no SP O26981 . "RecName: Full=Thioredoxin [Methanothermobacter thermautotrophicus str. Delta H]" . . . . . 100.00 77 100.00 100.00 1.96e-45 . . . . 4991 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MtH895 abbreviation 4991 1 'thioredoxin from Methanobacterium thermoautotrophicum delta H' common 4991 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 . 4991 1 2 . MET . 4991 1 3 . LYS . 4991 1 4 . ILE . 4991 1 5 . GLN . 4991 1 6 . ILE . 4991 1 7 . TYR . 4991 1 8 . GLY . 4991 1 9 . THR . 4991 1 10 . GLY . 4991 1 11 . CYS . 4991 1 12 . ALA . 4991 1 13 . ASN . 4991 1 14 . CYS . 4991 1 15 . GLN . 4991 1 16 . MET . 4991 1 17 . LEU . 4991 1 18 . GLU . 4991 1 19 . LYS . 4991 1 20 . ASN . 4991 1 21 . ALA . 4991 1 22 . ARG . 4991 1 23 . GLU . 4991 1 24 . ALA . 4991 1 25 . VAL . 4991 1 26 . LYS . 4991 1 27 . GLU . 4991 1 28 . LEU . 4991 1 29 . GLY . 4991 1 30 . ILE . 4991 1 31 . ASP . 4991 1 32 . ALA . 4991 1 33 . GLU . 4991 1 34 . PHE . 4991 1 35 . GLU . 4991 1 36 . LYS . 4991 1 37 . ILE . 4991 1 38 . LYS . 4991 1 39 . GLU . 4991 1 40 . MET . 4991 1 41 . ASP . 4991 1 42 . GLN . 4991 1 43 . ILE . 4991 1 44 . LEU . 4991 1 45 . GLU . 4991 1 46 . ALA . 4991 1 47 . GLY . 4991 1 48 . LEU . 4991 1 49 . THR . 4991 1 50 . ALA . 4991 1 51 . LEU . 4991 1 52 . PRO . 4991 1 53 . GLY . 4991 1 54 . LEU . 4991 1 55 . ALA . 4991 1 56 . VAL . 4991 1 57 . ASP . 4991 1 58 . GLY . 4991 1 59 . GLU . 4991 1 60 . LEU . 4991 1 61 . LYS . 4991 1 62 . ILE . 4991 1 63 . MET . 4991 1 64 . GLY . 4991 1 65 . ARG . 4991 1 66 . VAL . 4991 1 67 . ALA . 4991 1 68 . SER . 4991 1 69 . LYS . 4991 1 70 . GLU . 4991 1 71 . GLU . 4991 1 72 . ILE . 4991 1 73 . LYS . 4991 1 74 . LYS . 4991 1 75 . ILE . 4991 1 76 . LEU . 4991 1 77 . SER . 4991 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 4991 1 . MET 2 2 4991 1 . LYS 3 3 4991 1 . ILE 4 4 4991 1 . GLN 5 5 4991 1 . ILE 6 6 4991 1 . TYR 7 7 4991 1 . GLY 8 8 4991 1 . THR 9 9 4991 1 . GLY 10 10 4991 1 . CYS 11 11 4991 1 . ALA 12 12 4991 1 . ASN 13 13 4991 1 . CYS 14 14 4991 1 . GLN 15 15 4991 1 . MET 16 16 4991 1 . LEU 17 17 4991 1 . GLU 18 18 4991 1 . LYS 19 19 4991 1 . ASN 20 20 4991 1 . ALA 21 21 4991 1 . ARG 22 22 4991 1 . GLU 23 23 4991 1 . ALA 24 24 4991 1 . VAL 25 25 4991 1 . LYS 26 26 4991 1 . GLU 27 27 4991 1 . LEU 28 28 4991 1 . GLY 29 29 4991 1 . ILE 30 30 4991 1 . ASP 31 31 4991 1 . ALA 32 32 4991 1 . GLU 33 33 4991 1 . PHE 34 34 4991 1 . GLU 35 35 4991 1 . LYS 36 36 4991 1 . ILE 37 37 4991 1 . LYS 38 38 4991 1 . GLU 39 39 4991 1 . MET 40 40 4991 1 . ASP 41 41 4991 1 . GLN 42 42 4991 1 . ILE 43 43 4991 1 . LEU 44 44 4991 1 . GLU 45 45 4991 1 . ALA 46 46 4991 1 . GLY 47 47 4991 1 . LEU 48 48 4991 1 . THR 49 49 4991 1 . ALA 50 50 4991 1 . LEU 51 51 4991 1 . PRO 52 52 4991 1 . GLY 53 53 4991 1 . LEU 54 54 4991 1 . ALA 55 55 4991 1 . VAL 56 56 4991 1 . ASP 57 57 4991 1 . GLY 58 58 4991 1 . GLU 59 59 4991 1 . LEU 60 60 4991 1 . LYS 61 61 4991 1 . ILE 62 62 4991 1 . MET 63 63 4991 1 . GLY 64 64 4991 1 . ARG 65 65 4991 1 . VAL 66 66 4991 1 . ALA 67 67 4991 1 . SER 68 68 4991 1 . LYS 69 69 4991 1 . GLU 70 70 4991 1 . GLU 71 71 4991 1 . ILE 72 72 4991 1 . LYS 73 73 4991 1 . LYS 74 74 4991 1 . ILE 75 75 4991 1 . LEU 76 76 4991 1 . SER 77 77 4991 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4991 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MtH895 . 145262 . . 'Methanothermobacter thermautotrophicus' 'Methanothermobacter thermautotrophicus' . . Archaea Euryarchaeota Methanothermobacter thermautotrophicus 'delta H' . . . . . . . . . . . . . . . . . . . . 4991 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4991 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MtH895 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4991 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4991 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'thioredoxin from Methanobacterium thermoautotrophicum delta H' '[U-13C; U-15N]' . . 1 $MtH895 . . 1.0 . . mM . . . . 4991 1 stop_ save_ ####################### # Sample conditions # ####################### save_NMR-condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode NMR-condition _Sample_condition_list.Entry_ID 4991 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.20 0.02 M 4991 1 pH 7.0 0.3 n/a 4991 1 temperature 298 2 K 4991 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4991 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 4991 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 4991 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4991 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4991 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4991 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4991 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4991 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts _Assigned_chem_shift_list.Entry_ID 4991 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $NMR-condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4991 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 H H 1 8.18 0.05 . 1 . . . . . . . . 4991 1 2 . 1 1 1 1 MET HA H 1 4.43 0.05 . 1 . . . . . . . . 4991 1 3 . 1 1 1 1 MET HB2 H 1 1.87 0.05 . 1 . . . . . . . . 4991 1 4 . 1 1 1 1 MET HB3 H 1 1.87 0.05 . 1 . . . . . . . . 4991 1 5 . 1 1 1 1 MET HG2 H 1 2.34 0.05 . 2 . . . . . . . . 4991 1 6 . 1 1 1 1 MET HG3 H 1 2.26 0.05 . 2 . . . . . . . . 4991 1 7 . 1 1 1 1 MET CA C 13 55.10 0.05 . 1 . . . . . . . . 4991 1 8 . 1 1 1 1 MET CB C 13 33.29 0.05 . 1 . . . . . . . . 4991 1 9 . 1 1 1 1 MET N N 15 123.41 0.05 . 1 . . . . . . . . 4991 1 10 . 1 1 2 2 MET H H 1 8.17 0.05 . 1 . . . . . . . . 4991 1 11 . 1 1 2 2 MET HA H 1 4.56 0.05 . 1 . . . . . . . . 4991 1 12 . 1 1 2 2 MET HB2 H 1 2.00 0.05 . 2 . . . . . . . . 4991 1 13 . 1 1 2 2 MET HB3 H 1 1.85 0.05 . 2 . . . . . . . . 4991 1 14 . 1 1 2 2 MET HG2 H 1 2.41 0.05 . 2 . . . . . . . . 4991 1 15 . 1 1 2 2 MET HG3 H 1 2.16 0.05 . 2 . . . . . . . . 4991 1 16 . 1 1 2 2 MET CA C 13 56.06 0.05 . 1 . . . . . . . . 4991 1 17 . 1 1 2 2 MET CB C 13 35.10 0.05 . 1 . . . . . . . . 4991 1 18 . 1 1 2 2 MET N N 15 125.47 0.05 . 1 . . . . . . . . 4991 1 19 . 1 1 3 3 LYS H H 1 8.85 0.05 . 1 . . . . . . . . 4991 1 20 . 1 1 3 3 LYS HA H 1 4.85 0.05 . 1 . . . . . . . . 4991 1 21 . 1 1 3 3 LYS HB2 H 1 1.69 0.05 . 2 . . . . . . . . 4991 1 22 . 1 1 3 3 LYS HB3 H 1 1.58 0.05 . 2 . . . . . . . . 4991 1 23 . 1 1 3 3 LYS HG2 H 1 1.29 0.05 . 2 . . . . . . . . 4991 1 24 . 1 1 3 3 LYS HG3 H 1 1.17 0.05 . 2 . . . . . . . . 4991 1 25 . 1 1 3 3 LYS HE2 H 1 2.80 0.05 . 1 . . . . . . . . 4991 1 26 . 1 1 3 3 LYS CA C 13 54.52 0.05 . 1 . . . . . . . . 4991 1 27 . 1 1 3 3 LYS CB C 13 33.95 0.05 . 1 . . . . . . . . 4991 1 28 . 1 1 3 3 LYS N N 15 125.73 0.05 . 1 . . . . . . . . 4991 1 29 . 1 1 4 4 ILE H H 1 8.73 0.05 . 1 . . . . . . . . 4991 1 30 . 1 1 4 4 ILE HA H 1 4.66 0.05 . 1 . . . . . . . . 4991 1 31 . 1 1 4 4 ILE HB H 1 0.92 0.05 . 1 . . . . . . . . 4991 1 32 . 1 1 4 4 ILE HG12 H 1 0.70 0.05 . 2 . . . . . . . . 4991 1 33 . 1 1 4 4 ILE HD11 H 1 0.43 0.05 . 1 . . . . . . . . 4991 1 34 . 1 1 4 4 ILE HD12 H 1 0.43 0.05 . 1 . . . . . . . . 4991 1 35 . 1 1 4 4 ILE HD13 H 1 0.43 0.05 . 1 . . . . . . . . 4991 1 36 . 1 1 4 4 ILE CA C 13 59.73 0.05 . 1 . . . . . . . . 4991 1 37 . 1 1 4 4 ILE CB C 13 38.47 0.05 . 1 . . . . . . . . 4991 1 38 . 1 1 4 4 ILE N N 15 126.88 0.05 . 1 . . . . . . . . 4991 1 39 . 1 1 5 5 GLN H H 1 8.62 0.05 . 1 . . . . . . . . 4991 1 40 . 1 1 5 5 GLN HA H 1 5.05 0.05 . 1 . . . . . . . . 4991 1 41 . 1 1 5 5 GLN HB2 H 1 1.93 0.05 . 2 . . . . . . . . 4991 1 42 . 1 1 5 5 GLN HB3 H 1 1.14 0.05 . 2 . . . . . . . . 4991 1 43 . 1 1 5 5 GLN HG2 H 1 2.27 0.05 . 2 . . . . . . . . 4991 1 44 . 1 1 5 5 GLN HG3 H 1 2.07 0.05 . 2 . . . . . . . . 4991 1 45 . 1 1 5 5 GLN HE21 H 1 7.55 0.05 . 2 . . . . . . . . 4991 1 46 . 1 1 5 5 GLN HE22 H 1 6.22 0.05 . 2 . . . . . . . . 4991 1 47 . 1 1 5 5 GLN CA C 13 54.92 0.05 . 1 . . . . . . . . 4991 1 48 . 1 1 5 5 GLN CB C 13 31.07 0.05 . 1 . . . . . . . . 4991 1 49 . 1 1 5 5 GLN N N 15 125.91 0.05 . 1 . . . . . . . . 4991 1 50 . 1 1 5 5 GLN NE2 N 15 111.17 0.05 . 1 . . . . . . . . 4991 1 51 . 1 1 6 6 ILE H H 1 8.71 0.05 . 1 . . . . . . . . 4991 1 52 . 1 1 6 6 ILE HA H 1 4.94 0.05 . 1 . . . . . . . . 4991 1 53 . 1 1 6 6 ILE HB H 1 1.90 0.05 . 1 . . . . . . . . 4991 1 54 . 1 1 6 6 ILE HG12 H 1 1.46 0.05 . 2 . . . . . . . . 4991 1 55 . 1 1 6 6 ILE HG13 H 1 1.45 0.05 . 2 . . . . . . . . 4991 1 56 . 1 1 6 6 ILE HG21 H 1 0.93 0.05 . 1 . . . . . . . . 4991 1 57 . 1 1 6 6 ILE HG22 H 1 0.93 0.05 . 1 . . . . . . . . 4991 1 58 . 1 1 6 6 ILE HG23 H 1 0.93 0.05 . 1 . . . . . . . . 4991 1 59 . 1 1 6 6 ILE CA C 13 58.49 0.05 . 1 . . . . . . . . 4991 1 60 . 1 1 6 6 ILE CB C 13 38.62 0.05 . 1 . . . . . . . . 4991 1 61 . 1 1 6 6 ILE N N 15 122.25 0.05 . 1 . . . . . . . . 4991 1 62 . 1 1 7 7 TYR H H 1 9.32 0.05 . 1 . . . . . . . . 4991 1 63 . 1 1 7 7 TYR HA H 1 5.27 0.05 . 1 . . . . . . . . 4991 1 64 . 1 1 7 7 TYR HB2 H 1 2.62 0.05 . 1 . . . . . . . . 4991 1 65 . 1 1 7 7 TYR HB3 H 1 2.50 0.05 . 1 . . . . . . . . 4991 1 66 . 1 1 7 7 TYR HD1 H 1 6.72 0.05 . 1 . . . . . . . . 4991 1 67 . 1 1 7 7 TYR HD2 H 1 6.72 0.05 . 1 . . . . . . . . 4991 1 68 . 1 1 7 7 TYR HE1 H 1 6.55 0.05 . 1 . . . . . . . . 4991 1 69 . 1 1 7 7 TYR HE2 H 1 6.55 0.05 . 1 . . . . . . . . 4991 1 70 . 1 1 7 7 TYR CA C 13 56.49 0.05 . 1 . . . . . . . . 4991 1 71 . 1 1 7 7 TYR CB C 13 42.03 0.05 . 1 . . . . . . . . 4991 1 72 . 1 1 7 7 TYR N N 15 128.52 0.05 . 1 . . . . . . . . 4991 1 73 . 1 1 8 8 GLY H H 1 8.37 0.05 . 1 . . . . . . . . 4991 1 74 . 1 1 8 8 GLY HA2 H 1 5.00 0.05 . 2 . . . . . . . . 4991 1 75 . 1 1 8 8 GLY HA3 H 1 3.90 0.05 . 2 . . . . . . . . 4991 1 76 . 1 1 8 8 GLY CA C 13 45.71 0.05 . 1 . . . . . . . . 4991 1 77 . 1 1 8 8 GLY N N 15 106.40 0.05 . 1 . . . . . . . . 4991 1 78 . 1 1 9 9 THR H H 1 8.99 0.05 . 1 . . . . . . . . 4991 1 79 . 1 1 9 9 THR HA H 1 4.64 0.05 . 1 . . . . . . . . 4991 1 80 . 1 1 9 9 THR HB H 1 4.46 0.05 . 1 . . . . . . . . 4991 1 81 . 1 1 9 9 THR HG21 H 1 1.18 0.05 . 1 . . . . . . . . 4991 1 82 . 1 1 9 9 THR HG22 H 1 1.18 0.05 . 1 . . . . . . . . 4991 1 83 . 1 1 9 9 THR HG23 H 1 1.18 0.05 . 1 . . . . . . . . 4991 1 84 . 1 1 9 9 THR CA C 13 62.12 0.05 . 1 . . . . . . . . 4991 1 85 . 1 1 9 9 THR CB C 13 69.15 0.05 . 1 . . . . . . . . 4991 1 86 . 1 1 9 9 THR N N 15 108.87 0.05 . 1 . . . . . . . . 4991 1 87 . 1 1 10 10 GLY HA2 H 1 4.28 0.05 . 2 . . . . . . . . 4991 1 88 . 1 1 10 10 GLY HA3 H 1 3.87 0.05 . 2 . . . . . . . . 4991 1 89 . 1 1 10 10 GLY CA C 13 45.74 0.05 . 1 . . . . . . . . 4991 1 90 . 1 1 11 11 CYS H H 1 7.35 0.05 . 1 . . . . . . . . 4991 1 91 . 1 1 11 11 CYS HA H 1 4.67 0.05 . 1 . . . . . . . . 4991 1 92 . 1 1 11 11 CYS HB2 H 1 3.41 0.05 . 2 . . . . . . . . 4991 1 93 . 1 1 11 11 CYS HB3 H 1 2.93 0.05 . 2 . . . . . . . . 4991 1 94 . 1 1 11 11 CYS N N 15 114.50 0.05 . 1 . . . . . . . . 4991 1 95 . 1 1 12 12 ALA HA H 1 4.55 0.05 . 1 . . . . . . . . 4991 1 96 . 1 1 12 12 ALA HB1 H 1 0.82 0.05 . 1 . . . . . . . . 4991 1 97 . 1 1 12 12 ALA HB2 H 1 0.82 0.05 . 1 . . . . . . . . 4991 1 98 . 1 1 12 12 ALA HB3 H 1 0.82 0.05 . 1 . . . . . . . . 4991 1 99 . 1 1 12 12 ALA CA C 13 51.72 0.05 . 1 . . . . . . . . 4991 1 100 . 1 1 12 12 ALA CB C 13 22.20 0.05 . 1 . . . . . . . . 4991 1 101 . 1 1 13 13 ASN H H 1 8.77 0.05 . 1 . . . . . . . . 4991 1 102 . 1 1 13 13 ASN HA H 1 4.53 0.05 . 1 . . . . . . . . 4991 1 103 . 1 1 13 13 ASN HB2 H 1 3.11 0.05 . 1 . . . . . . . . 4991 1 104 . 1 1 13 13 ASN HB3 H 1 2.23 0.05 . 1 . . . . . . . . 4991 1 105 . 1 1 13 13 ASN HD21 H 1 7.78 0.05 . 2 . . . . . . . . 4991 1 106 . 1 1 13 13 ASN HD22 H 1 7.06 0.05 . 2 . . . . . . . . 4991 1 107 . 1 1 13 13 ASN CA C 13 55.90 0.05 . 1 . . . . . . . . 4991 1 108 . 1 1 13 13 ASN CB C 13 37.49 0.05 . 1 . . . . . . . . 4991 1 109 . 1 1 13 13 ASN N N 15 118.50 0.05 . 1 . . . . . . . . 4991 1 110 . 1 1 13 13 ASN ND2 N 15 112.84 0.05 . 1 . . . . . . . . 4991 1 111 . 1 1 14 14 CYS H H 1 9.01 0.05 . 1 . . . . . . . . 4991 1 112 . 1 1 14 14 CYS HA H 1 3.82 0.05 . 1 . . . . . . . . 4991 1 113 . 1 1 14 14 CYS HB2 H 1 3.37 0.05 . 1 . . . . . . . . 4991 1 114 . 1 1 14 14 CYS HB3 H 1 3.05 0.05 . 1 . . . . . . . . 4991 1 115 . 1 1 14 14 CYS CA C 13 63.99 0.05 . 1 . . . . . . . . 4991 1 116 . 1 1 14 14 CYS CB C 13 27.07 0.05 . 1 . . . . . . . . 4991 1 117 . 1 1 14 14 CYS N N 15 125.95 0.05 . 1 . . . . . . . . 4991 1 118 . 1 1 15 15 GLN H H 1 8.40 0.05 . 1 . . . . . . . . 4991 1 119 . 1 1 15 15 GLN HA H 1 4.06 0.05 . 1 . . . . . . . . 4991 1 120 . 1 1 15 15 GLN HB2 H 1 2.06 0.05 . 2 . . . . . . . . 4991 1 121 . 1 1 15 15 GLN HB3 H 1 2.00 0.05 . 2 . . . . . . . . 4991 1 122 . 1 1 15 15 GLN HG2 H 1 2.34 0.05 . 2 . . . . . . . . 4991 1 123 . 1 1 15 15 GLN HG3 H 1 2.33 0.05 . 2 . . . . . . . . 4991 1 124 . 1 1 15 15 GLN HE21 H 1 7.21 0.05 . 2 . . . . . . . . 4991 1 125 . 1 1 15 15 GLN HE22 H 1 6.82 0.05 . 2 . . . . . . . . 4991 1 126 . 1 1 15 15 GLN CA C 13 58.97 0.05 . 1 . . . . . . . . 4991 1 127 . 1 1 15 15 GLN CB C 13 28.57 0.05 . 1 . . . . . . . . 4991 1 128 . 1 1 15 15 GLN N N 15 118.87 0.05 . 1 . . . . . . . . 4991 1 129 . 1 1 15 15 GLN NE2 N 15 111.70 0.05 . 1 . . . . . . . . 4991 1 130 . 1 1 16 16 MET H H 1 8.07 0.05 . 1 . . . . . . . . 4991 1 131 . 1 1 16 16 MET HA H 1 4.24 0.05 . 1 . . . . . . . . 4991 1 132 . 1 1 16 16 MET HB2 H 1 2.08 0.05 . 2 . . . . . . . . 4991 1 133 . 1 1 16 16 MET HB3 H 1 1.94 0.05 . 2 . . . . . . . . 4991 1 134 . 1 1 16 16 MET HG2 H 1 2.63 0.05 . 2 . . . . . . . . 4991 1 135 . 1 1 16 16 MET HG3 H 1 2.22 0.05 . 2 . . . . . . . . 4991 1 136 . 1 1 16 16 MET CA C 13 58.26 0.05 . 1 . . . . . . . . 4991 1 137 . 1 1 16 16 MET CB C 13 32.81 0.05 . 1 . . . . . . . . 4991 1 138 . 1 1 16 16 MET N N 15 120.48 0.05 . 1 . . . . . . . . 4991 1 139 . 1 1 17 17 LEU H H 1 8.18 0.05 . 1 . . . . . . . . 4991 1 140 . 1 1 17 17 LEU HA H 1 4.05 0.05 . 1 . . . . . . . . 4991 1 141 . 1 1 17 17 LEU HB2 H 1 2.07 0.05 . 1 . . . . . . . . 4991 1 142 . 1 1 17 17 LEU HB3 H 1 1.55 0.05 . 1 . . . . . . . . 4991 1 143 . 1 1 17 17 LEU HG H 1 1.16 0.05 . 1 . . . . . . . . 4991 1 144 . 1 1 17 17 LEU CA C 13 58.26 0.05 . 1 . . . . . . . . 4991 1 145 . 1 1 17 17 LEU CB C 13 42.33 0.05 . 1 . . . . . . . . 4991 1 146 . 1 1 17 17 LEU N N 15 119.70 0.05 . 1 . . . . . . . . 4991 1 147 . 1 1 18 18 GLU H H 1 8.14 0.05 . 1 . . . . . . . . 4991 1 148 . 1 1 18 18 GLU HA H 1 3.68 0.05 . 1 . . . . . . . . 4991 1 149 . 1 1 18 18 GLU HB2 H 1 2.07 0.05 . 2 . . . . . . . . 4991 1 150 . 1 1 18 18 GLU HB3 H 1 1.97 0.05 . 2 . . . . . . . . 4991 1 151 . 1 1 18 18 GLU CA C 13 60.06 0.05 . 1 . . . . . . . . 4991 1 152 . 1 1 18 18 GLU CB C 13 29.28 0.05 . 1 . . . . . . . . 4991 1 153 . 1 1 18 18 GLU N N 15 117.32 0.05 . 1 . . . . . . . . 4991 1 154 . 1 1 19 19 LYS H H 1 8.08 0.05 . 1 . . . . . . . . 4991 1 155 . 1 1 19 19 LYS HA H 1 3.83 0.05 . 1 . . . . . . . . 4991 1 156 . 1 1 19 19 LYS HB2 H 1 1.93 0.05 . 2 . . . . . . . . 4991 1 157 . 1 1 19 19 LYS HB3 H 1 1.89 0.05 . 2 . . . . . . . . 4991 1 158 . 1 1 19 19 LYS HG2 H 1 1.47 0.05 . 2 . . . . . . . . 4991 1 159 . 1 1 19 19 LYS HG3 H 1 1.34 0.05 . 2 . . . . . . . . 4991 1 160 . 1 1 19 19 LYS HD2 H 1 1.67 0.05 . 2 . . . . . . . . 4991 1 161 . 1 1 19 19 LYS HD3 H 1 1.65 0.05 . 2 . . . . . . . . 4991 1 162 . 1 1 19 19 LYS CA C 13 58.19 0.05 . 1 . . . . . . . . 4991 1 163 . 1 1 19 19 LYS CB C 13 32.43 0.05 . 1 . . . . . . . . 4991 1 164 . 1 1 19 19 LYS N N 15 120.30 0.05 . 1 . . . . . . . . 4991 1 165 . 1 1 20 20 ASN H H 1 8.48 0.05 . 1 . . . . . . . . 4991 1 166 . 1 1 20 20 ASN HA H 1 4.32 0.05 . 1 . . . . . . . . 4991 1 167 . 1 1 20 20 ASN HB2 H 1 2.91 0.05 . 1 . . . . . . . . 4991 1 168 . 1 1 20 20 ASN HB3 H 1 2.33 0.05 . 1 . . . . . . . . 4991 1 169 . 1 1 20 20 ASN HD21 H 1 7.80 0.05 . 1 . . . . . . . . 4991 1 170 . 1 1 20 20 ASN HD22 H 1 6.84 0.05 . 1 . . . . . . . . 4991 1 171 . 1 1 20 20 ASN CA C 13 55.54 0.05 . 1 . . . . . . . . 4991 1 172 . 1 1 20 20 ASN CB C 13 37.29 0.05 . 1 . . . . . . . . 4991 1 173 . 1 1 20 20 ASN N N 15 118.48 0.05 . 1 . . . . . . . . 4991 1 174 . 1 1 20 20 ASN ND2 N 15 109.23 0.05 . 1 . . . . . . . . 4991 1 175 . 1 1 21 21 ALA H H 1 8.49 0.05 . 1 . . . . . . . . 4991 1 176 . 1 1 21 21 ALA HA H 1 4.14 0.05 . 1 . . . . . . . . 4991 1 177 . 1 1 21 21 ALA HB1 H 1 1.57 0.05 . 1 . . . . . . . . 4991 1 178 . 1 1 21 21 ALA HB2 H 1 1.57 0.05 . 1 . . . . . . . . 4991 1 179 . 1 1 21 21 ALA HB3 H 1 1.57 0.05 . 1 . . . . . . . . 4991 1 180 . 1 1 21 21 ALA CA C 13 55.37 0.05 . 1 . . . . . . . . 4991 1 181 . 1 1 21 21 ALA CB C 13 18.50 0.05 . 1 . . . . . . . . 4991 1 182 . 1 1 21 21 ALA N N 15 122.58 0.05 . 1 . . . . . . . . 4991 1 183 . 1 1 22 22 ARG H H 1 8.85 0.05 . 1 . . . . . . . . 4991 1 184 . 1 1 22 22 ARG HA H 1 3.93 0.05 . 1 . . . . . . . . 4991 1 185 . 1 1 22 22 ARG HB2 H 1 1.77 0.05 . 2 . . . . . . . . 4991 1 186 . 1 1 22 22 ARG HB3 H 1 1.55 0.05 . 2 . . . . . . . . 4991 1 187 . 1 1 22 22 ARG HD2 H 1 0.64 0.05 . 4 . . . . . . . . 4991 1 188 . 1 1 22 22 ARG CA C 13 60.05 0.05 . 1 . . . . . . . . 4991 1 189 . 1 1 22 22 ARG CB C 13 29.75 0.05 . 1 . . . . . . . . 4991 1 190 . 1 1 22 22 ARG N N 15 118.82 0.05 . 1 . . . . . . . . 4991 1 191 . 1 1 23 23 GLU H H 1 8.37 0.05 . 1 . . . . . . . . 4991 1 192 . 1 1 23 23 GLU HA H 1 4.04 0.05 . 1 . . . . . . . . 4991 1 193 . 1 1 23 23 GLU HB2 H 1 2.12 0.05 . 2 . . . . . . . . 4991 1 194 . 1 1 23 23 GLU HB3 H 1 1.98 0.05 . 2 . . . . . . . . 4991 1 195 . 1 1 23 23 GLU HG2 H 1 2.54 0.05 . 2 . . . . . . . . 4991 1 196 . 1 1 23 23 GLU HG3 H 1 2.27 0.05 . 2 . . . . . . . . 4991 1 197 . 1 1 23 23 GLU CA C 13 59.52 0.05 . 1 . . . . . . . . 4991 1 198 . 1 1 23 23 GLU CB C 13 29.91 0.05 . 1 . . . . . . . . 4991 1 199 . 1 1 23 23 GLU N N 15 120.08 0.05 . 1 . . . . . . . . 4991 1 200 . 1 1 24 24 ALA H H 1 8.17 0.05 . 1 . . . . . . . . 4991 1 201 . 1 1 24 24 ALA HA H 1 3.72 0.05 . 1 . . . . . . . . 4991 1 202 . 1 1 24 24 ALA HB1 H 1 1.51 0.05 . 1 . . . . . . . . 4991 1 203 . 1 1 24 24 ALA HB2 H 1 1.51 0.05 . 1 . . . . . . . . 4991 1 204 . 1 1 24 24 ALA HB3 H 1 1.51 0.05 . 1 . . . . . . . . 4991 1 205 . 1 1 24 24 ALA CA C 13 55.85 0.05 . 1 . . . . . . . . 4991 1 206 . 1 1 24 24 ALA CB C 13 19.39 0.05 . 1 . . . . . . . . 4991 1 207 . 1 1 24 24 ALA N N 15 121.70 0.05 . 1 . . . . . . . . 4991 1 208 . 1 1 25 25 VAL H H 1 8.07 0.05 . 1 . . . . . . . . 4991 1 209 . 1 1 25 25 VAL HA H 1 3.50 0.05 . 1 . . . . . . . . 4991 1 210 . 1 1 25 25 VAL HB H 1 2.39 0.05 . 1 . . . . . . . . 4991 1 211 . 1 1 25 25 VAL HG11 H 1 1.06 0.05 . 2 . . . . . . . . 4991 1 212 . 1 1 25 25 VAL HG12 H 1 1.06 0.05 . 2 . . . . . . . . 4991 1 213 . 1 1 25 25 VAL HG13 H 1 1.06 0.05 . 2 . . . . . . . . 4991 1 214 . 1 1 25 25 VAL HG21 H 1 1.07 0.05 . 2 . . . . . . . . 4991 1 215 . 1 1 25 25 VAL HG22 H 1 1.07 0.05 . 2 . . . . . . . . 4991 1 216 . 1 1 25 25 VAL HG23 H 1 1.07 0.05 . 2 . . . . . . . . 4991 1 217 . 1 1 25 25 VAL CA C 13 66.86 0.05 . 1 . . . . . . . . 4991 1 218 . 1 1 25 25 VAL CB C 13 31.92 0.05 . 1 . . . . . . . . 4991 1 219 . 1 1 25 25 VAL N N 15 114.86 0.05 . 1 . . . . . . . . 4991 1 220 . 1 1 26 26 LYS H H 1 7.79 0.05 . 1 . . . . . . . . 4991 1 221 . 1 1 26 26 LYS HA H 1 4.19 0.05 . 1 . . . . . . . . 4991 1 222 . 1 1 26 26 LYS HB2 H 1 2.01 0.05 . 1 . . . . . . . . 4991 1 223 . 1 1 26 26 LYS HG2 H 1 1.55 0.05 . 2 . . . . . . . . 4991 1 224 . 1 1 26 26 LYS HG3 H 1 1.42 0.05 . 2 . . . . . . . . 4991 1 225 . 1 1 26 26 LYS HD2 H 1 1.72 0.05 . 1 . . . . . . . . 4991 1 226 . 1 1 26 26 LYS HD3 H 1 1.72 0.05 . 1 . . . . . . . . 4991 1 227 . 1 1 26 26 LYS HE2 H 1 2.98 0.05 . 2 . . . . . . . . 4991 1 228 . 1 1 26 26 LYS CA C 13 59.17 0.05 . 1 . . . . . . . . 4991 1 229 . 1 1 26 26 LYS CB C 13 32.39 0.05 . 1 . . . . . . . . 4991 1 230 . 1 1 26 26 LYS N N 15 120.33 0.05 . 1 . . . . . . . . 4991 1 231 . 1 1 27 27 GLU H H 1 8.22 0.05 . 1 . . . . . . . . 4991 1 232 . 1 1 27 27 GLU HA H 1 4.01 0.05 . 1 . . . . . . . . 4991 1 233 . 1 1 27 27 GLU HB2 H 1 1.98 0.05 . 1 . . . . . . . . 4991 1 234 . 1 1 27 27 GLU HG2 H 1 2.68 0.05 . 1 . . . . . . . . 4991 1 235 . 1 1 27 27 GLU HG3 H 1 2.23 0.05 . 1 . . . . . . . . 4991 1 236 . 1 1 27 27 GLU CA C 13 59.28 0.05 . 1 . . . . . . . . 4991 1 237 . 1 1 27 27 GLU CB C 13 29.61 0.05 . 1 . . . . . . . . 4991 1 238 . 1 1 27 27 GLU N N 15 118.86 0.05 . 1 . . . . . . . . 4991 1 239 . 1 1 28 28 LEU H H 1 7.89 0.05 . 1 . . . . . . . . 4991 1 240 . 1 1 28 28 LEU HA H 1 4.31 0.05 . 1 . . . . . . . . 4991 1 241 . 1 1 28 28 LEU HB2 H 1 1.82 0.05 . 2 . . . . . . . . 4991 1 242 . 1 1 28 28 LEU HG H 1 1.55 0.05 . 2 . . . . . . . . 4991 1 243 . 1 1 28 28 LEU HD11 H 1 0.89 0.05 . 2 . . . . . . . . 4991 1 244 . 1 1 28 28 LEU HD12 H 1 0.89 0.05 . 2 . . . . . . . . 4991 1 245 . 1 1 28 28 LEU HD13 H 1 0.89 0.05 . 2 . . . . . . . . 4991 1 246 . 1 1 28 28 LEU CA C 13 55.48 0.05 . 1 . . . . . . . . 4991 1 247 . 1 1 28 28 LEU CB C 13 43.76 0.05 . 1 . . . . . . . . 4991 1 248 . 1 1 28 28 LEU N N 15 116.97 0.05 . 1 . . . . . . . . 4991 1 249 . 1 1 29 29 GLY H H 1 7.94 0.05 . 1 . . . . . . . . 4991 1 250 . 1 1 29 29 GLY HA2 H 1 3.96 0.05 . 2 . . . . . . . . 4991 1 251 . 1 1 29 29 GLY HA3 H 1 3.93 0.05 . 2 . . . . . . . . 4991 1 252 . 1 1 29 29 GLY CA C 13 46.45 0.05 . 1 . . . . . . . . 4991 1 253 . 1 1 29 29 GLY N N 15 108.64 0.05 . 1 . . . . . . . . 4991 1 254 . 1 1 30 30 ILE H H 1 7.23 0.05 . 1 . . . . . . . . 4991 1 255 . 1 1 30 30 ILE HA H 1 4.26 0.05 . 1 . . . . . . . . 4991 1 256 . 1 1 30 30 ILE HB H 1 1.78 0.05 . 1 . . . . . . . . 4991 1 257 . 1 1 30 30 ILE HG12 H 1 1.41 0.05 . 2 . . . . . . . . 4991 1 258 . 1 1 30 30 ILE HG13 H 1 0.89 0.05 . 2 . . . . . . . . 4991 1 259 . 1 1 30 30 ILE HG21 H 1 1.02 0.05 . 1 . . . . . . . . 4991 1 260 . 1 1 30 30 ILE HG22 H 1 1.02 0.05 . 1 . . . . . . . . 4991 1 261 . 1 1 30 30 ILE HG23 H 1 1.02 0.05 . 1 . . . . . . . . 4991 1 262 . 1 1 30 30 ILE CA C 13 60.24 0.05 . 1 . . . . . . . . 4991 1 263 . 1 1 30 30 ILE CB C 13 40.99 0.05 . 1 . . . . . . . . 4991 1 264 . 1 1 30 30 ILE N N 15 116.07 0.05 . 1 . . . . . . . . 4991 1 265 . 1 1 31 31 ASP H H 1 8.44 0.05 . 1 . . . . . . . . 4991 1 266 . 1 1 31 31 ASP HA H 1 4.79 0.05 . 1 . . . . . . . . 4991 1 267 . 1 1 31 31 ASP HB2 H 1 2.67 0.05 . 2 . . . . . . . . 4991 1 268 . 1 1 31 31 ASP HB3 H 1 2.56 0.05 . 2 . . . . . . . . 4991 1 269 . 1 1 31 31 ASP CA C 13 53.67 0.05 . 1 . . . . . . . . 4991 1 270 . 1 1 31 31 ASP CB C 13 41.50 0.05 . 1 . . . . . . . . 4991 1 271 . 1 1 31 31 ASP N N 15 124.62 0.05 . 1 . . . . . . . . 4991 1 272 . 1 1 32 32 ALA H H 1 8.07 0.05 . 1 . . . . . . . . 4991 1 273 . 1 1 32 32 ALA HA H 1 5.07 0.05 . 1 . . . . . . . . 4991 1 274 . 1 1 32 32 ALA HB1 H 1 0.94 0.05 . 1 . . . . . . . . 4991 1 275 . 1 1 32 32 ALA HB2 H 1 0.94 0.05 . 1 . . . . . . . . 4991 1 276 . 1 1 32 32 ALA HB3 H 1 0.94 0.05 . 1 . . . . . . . . 4991 1 277 . 1 1 32 32 ALA CA C 13 50.69 0.05 . 1 . . . . . . . . 4991 1 278 . 1 1 32 32 ALA CB C 13 23.11 0.05 . 1 . . . . . . . . 4991 1 279 . 1 1 32 32 ALA N N 15 124.68 0.05 . 1 . . . . . . . . 4991 1 280 . 1 1 33 33 GLU H H 1 8.50 0.05 . 1 . . . . . . . . 4991 1 281 . 1 1 33 33 GLU HA H 1 4.61 0.05 . 1 . . . . . . . . 4991 1 282 . 1 1 33 33 GLU HB2 H 1 1.83 0.05 . 1 . . . . . . . . 4991 1 283 . 1 1 33 33 GLU HG2 H 1 2.23 0.05 . 1 . . . . . . . . 4991 1 284 . 1 1 33 33 GLU HG3 H 1 2.07 0.05 . 1 . . . . . . . . 4991 1 285 . 1 1 33 33 GLU CA C 13 54.44 0.05 . 1 . . . . . . . . 4991 1 286 . 1 1 33 33 GLU CB C 13 32.63 0.05 . 1 . . . . . . . . 4991 1 287 . 1 1 33 33 GLU N N 15 120.83 0.05 . 1 . . . . . . . . 4991 1 288 . 1 1 34 34 PHE H H 1 8.85 0.05 . 1 . . . . . . . . 4991 1 289 . 1 1 34 34 PHE HA H 1 5.23 0.05 . 1 . . . . . . . . 4991 1 290 . 1 1 34 34 PHE HB2 H 1 2.96 0.05 . 3 . . . . . . . . 4991 1 291 . 1 1 34 34 PHE HB3 H 1 2.55 0.05 . 3 . . . . . . . . 4991 1 292 . 1 1 34 34 PHE HD1 H 1 7.08 0.05 . 1 . . . . . . . . 4991 1 293 . 1 1 34 34 PHE HD2 H 1 7.08 0.05 . 1 . . . . . . . . 4991 1 294 . 1 1 34 34 PHE HE1 H 1 7.14 0.05 . 1 . . . . . . . . 4991 1 295 . 1 1 34 34 PHE HE2 H 1 7.14 0.05 . 1 . . . . . . . . 4991 1 296 . 1 1 34 34 PHE HZ H 1 6.92 0.05 . 1 . . . . . . . . 4991 1 297 . 1 1 34 34 PHE CA C 13 57.32 0.05 . 1 . . . . . . . . 4991 1 298 . 1 1 34 34 PHE CB C 13 41.95 0.05 . 1 . . . . . . . . 4991 1 299 . 1 1 34 34 PHE N N 15 122.56 0.05 . 1 . . . . . . . . 4991 1 300 . 1 1 35 35 GLU H H 1 9.08 0.05 . 1 . . . . . . . . 4991 1 301 . 1 1 35 35 GLU HA H 1 4.59 0.05 . 1 . . . . . . . . 4991 1 302 . 1 1 35 35 GLU HB2 H 1 1.82 0.05 . 2 . . . . . . . . 4991 1 303 . 1 1 35 35 GLU HB3 H 1 1.80 0.05 . 2 . . . . . . . . 4991 1 304 . 1 1 35 35 GLU HG2 H 1 2.09 0.05 . 1 . . . . . . . . 4991 1 305 . 1 1 35 35 GLU HG3 H 1 1.96 0.05 . 1 . . . . . . . . 4991 1 306 . 1 1 35 35 GLU CA C 13 54.82 0.05 . 1 . . . . . . . . 4991 1 307 . 1 1 35 35 GLU CB C 13 33.58 0.05 . 1 . . . . . . . . 4991 1 308 . 1 1 35 35 GLU N N 15 124.20 0.05 . 1 . . . . . . . . 4991 1 309 . 1 1 36 36 LYS H H 1 8.80 0.05 . 1 . . . . . . . . 4991 1 310 . 1 1 36 36 LYS HA H 1 4.83 0.05 . 1 . . . . . . . . 4991 1 311 . 1 1 36 36 LYS HB2 H 1 1.67 0.05 . 2 . . . . . . . . 4991 1 312 . 1 1 36 36 LYS HG2 H 1 1.33 0.05 . 2 . . . . . . . . 4991 1 313 . 1 1 36 36 LYS HE2 H 1 2.87 0.05 . 1 . . . . . . . . 4991 1 314 . 1 1 36 36 LYS CA C 13 55.52 0.05 . 1 . . . . . . . . 4991 1 315 . 1 1 36 36 LYS CB C 13 32.26 0.05 . 1 . . . . . . . . 4991 1 316 . 1 1 36 36 LYS N N 15 125.84 0.05 . 1 . . . . . . . . 4991 1 317 . 1 1 37 37 ILE H H 1 8.54 0.05 . 1 . . . . . . . . 4991 1 318 . 1 1 37 37 ILE HA H 1 4.23 0.05 . 1 . . . . . . . . 4991 1 319 . 1 1 37 37 ILE HB H 1 1.38 0.05 . 1 . . . . . . . . 4991 1 320 . 1 1 37 37 ILE HG12 H 1 0.89 0.05 . 2 . . . . . . . . 4991 1 321 . 1 1 37 37 ILE HD11 H 1 0.35 0.05 . 1 . . . . . . . . 4991 1 322 . 1 1 37 37 ILE HD12 H 1 0.35 0.05 . 1 . . . . . . . . 4991 1 323 . 1 1 37 37 ILE HD13 H 1 0.35 0.05 . 1 . . . . . . . . 4991 1 324 . 1 1 37 37 ILE CA C 13 61.26 0.05 . 1 . . . . . . . . 4991 1 325 . 1 1 37 37 ILE CB C 13 37.85 0.05 . 1 . . . . . . . . 4991 1 326 . 1 1 37 37 ILE N N 15 127.75 0.05 . 1 . . . . . . . . 4991 1 327 . 1 1 38 38 LYS H H 1 8.32 0.05 . 1 . . . . . . . . 4991 1 328 . 1 1 38 38 LYS HA H 1 5.19 0.05 . 1 . . . . . . . . 4991 1 329 . 1 1 38 38 LYS HB2 H 1 1.77 0.05 . 1 . . . . . . . . 4991 1 330 . 1 1 38 38 LYS HB3 H 1 1.74 0.05 . 1 . . . . . . . . 4991 1 331 . 1 1 38 38 LYS HG2 H 1 1.26 0.05 . 2 . . . . . . . . 4991 1 332 . 1 1 38 38 LYS HE2 H 1 2.91 0.05 . 2 . . . . . . . . 4991 1 333 . 1 1 38 38 LYS CA C 13 55.18 0.05 . 1 . . . . . . . . 4991 1 334 . 1 1 38 38 LYS CB C 13 35.24 0.05 . 1 . . . . . . . . 4991 1 335 . 1 1 38 38 LYS N N 15 123.69 0.05 . 1 . . . . . . . . 4991 1 336 . 1 1 39 39 GLU H H 1 7.48 0.05 . 1 . . . . . . . . 4991 1 337 . 1 1 39 39 GLU HA H 1 3.68 0.05 . 1 . . . . . . . . 4991 1 338 . 1 1 39 39 GLU HB2 H 1 1.96 0.05 . 1 . . . . . . . . 4991 1 339 . 1 1 39 39 GLU HG2 H 1 2.42 0.05 . 2 . . . . . . . . 4991 1 340 . 1 1 39 39 GLU HG3 H 1 2.23 0.05 . 2 . . . . . . . . 4991 1 341 . 1 1 39 39 GLU CA C 13 57.47 0.05 . 1 . . . . . . . . 4991 1 342 . 1 1 39 39 GLU CB C 13 30.77 0.05 . 1 . . . . . . . . 4991 1 343 . 1 1 39 39 GLU N N 15 119.78 0.05 . 1 . . . . . . . . 4991 1 344 . 1 1 40 40 MET HA H 1 4.34 0.05 . 1 . . . . . . . . 4991 1 345 . 1 1 40 40 MET CA C 13 57.47 0.05 . 1 . . . . . . . . 4991 1 346 . 1 1 40 40 MET CB C 13 30.77 0.05 . 1 . . . . . . . . 4991 1 347 . 1 1 41 41 ASP H H 1 9.02 0.05 . 1 . . . . . . . . 4991 1 348 . 1 1 41 41 ASP HA H 1 4.30 0.05 . 1 . . . . . . . . 4991 1 349 . 1 1 41 41 ASP HB2 H 1 2.68 0.05 . 1 . . . . . . . . 4991 1 350 . 1 1 41 41 ASP HB3 H 1 2.62 0.05 . 1 . . . . . . . . 4991 1 351 . 1 1 41 41 ASP CA C 13 57.47 0.05 . 1 . . . . . . . . 4991 1 352 . 1 1 41 41 ASP CB C 13 39.34 0.05 . 1 . . . . . . . . 4991 1 353 . 1 1 41 41 ASP N N 15 117.05 0.05 . 1 . . . . . . . . 4991 1 354 . 1 1 42 42 GLN H H 1 7.19 0.05 . 1 . . . . . . . . 4991 1 355 . 1 1 42 42 GLN HA H 1 4.13 0.05 . 1 . . . . . . . . 4991 1 356 . 1 1 42 42 GLN HB2 H 1 2.12 0.05 . 2 . . . . . . . . 4991 1 357 . 1 1 42 42 GLN HB3 H 1 2.11 0.05 . 2 . . . . . . . . 4991 1 358 . 1 1 42 42 GLN HG2 H 1 2.44 0.05 . 2 . . . . . . . . 4991 1 359 . 1 1 42 42 GLN HG3 H 1 2.41 0.05 . 2 . . . . . . . . 4991 1 360 . 1 1 42 42 GLN HE21 H 1 7.74 0.05 . 1 . . . . . . . . 4991 1 361 . 1 1 42 42 GLN HE22 H 1 6.88 0.05 . 1 . . . . . . . . 4991 1 362 . 1 1 42 42 GLN CA C 13 58.44 0.05 . 1 . . . . . . . . 4991 1 363 . 1 1 42 42 GLN CB C 13 29.71 0.05 . 1 . . . . . . . . 4991 1 364 . 1 1 42 42 GLN N N 15 119.19 0.05 . 1 . . . . . . . . 4991 1 365 . 1 1 42 42 GLN NE2 N 15 112.82 0.05 . 1 . . . . . . . . 4991 1 366 . 1 1 43 43 ILE H H 1 8.07 0.05 . 1 . . . . . . . . 4991 1 367 . 1 1 43 43 ILE HA H 1 3.52 0.05 . 1 . . . . . . . . 4991 1 368 . 1 1 43 43 ILE HB H 1 2.12 0.05 . 1 . . . . . . . . 4991 1 369 . 1 1 43 43 ILE HG12 H 1 0.97 0.05 . 2 . . . . . . . . 4991 1 370 . 1 1 43 43 ILE HG13 H 1 0.96 0.05 . 2 . . . . . . . . 4991 1 371 . 1 1 43 43 ILE HD11 H 1 0.86 0.05 . 4 . . . . . . . . 4991 1 372 . 1 1 43 43 ILE HD12 H 1 0.86 0.05 . 4 . . . . . . . . 4991 1 373 . 1 1 43 43 ILE HD13 H 1 0.86 0.05 . 4 . . . . . . . . 4991 1 374 . 1 1 43 43 ILE CA C 13 66.27 0.05 . 1 . . . . . . . . 4991 1 375 . 1 1 43 43 ILE CB C 13 38.50 0.05 . 1 . . . . . . . . 4991 1 376 . 1 1 43 43 ILE N N 15 118.18 0.05 . 1 . . . . . . . . 4991 1 377 . 1 1 44 44 LEU H H 1 8.41 0.05 . 1 . . . . . . . . 4991 1 378 . 1 1 44 44 LEU HA H 1 4.09 0.05 . 1 . . . . . . . . 4991 1 379 . 1 1 44 44 LEU HB2 H 1 1.80 0.05 . 1 . . . . . . . . 4991 1 380 . 1 1 44 44 LEU HB3 H 1 1.47 0.05 . 1 . . . . . . . . 4991 1 381 . 1 1 44 44 LEU HG H 1 0.85 0.05 . 1 . . . . . . . . 4991 1 382 . 1 1 44 44 LEU CA C 13 57.68 0.05 . 1 . . . . . . . . 4991 1 383 . 1 1 44 44 LEU CB C 13 41.31 0.05 . 1 . . . . . . . . 4991 1 384 . 1 1 44 44 LEU N N 15 118.18 0.05 . 1 . . . . . . . . 4991 1 385 . 1 1 45 45 GLU H H 1 7.91 0.05 . 1 . . . . . . . . 4991 1 386 . 1 1 45 45 GLU HA H 1 3.99 0.05 . 1 . . . . . . . . 4991 1 387 . 1 1 45 45 GLU HB2 H 1 2.15 0.05 . 1 . . . . . . . . 4991 1 388 . 1 1 45 45 GLU HB3 H 1 2.06 0.05 . 1 . . . . . . . . 4991 1 389 . 1 1 45 45 GLU HG2 H 1 2.39 0.05 . 1 . . . . . . . . 4991 1 390 . 1 1 45 45 GLU HG3 H 1 2.28 0.05 . 1 . . . . . . . . 4991 1 391 . 1 1 45 45 GLU CA C 13 59.01 0.05 . 1 . . . . . . . . 4991 1 392 . 1 1 45 45 GLU CB C 13 29.53 0.05 . 1 . . . . . . . . 4991 1 393 . 1 1 45 45 GLU N N 15 121.46 0.05 . 1 . . . . . . . . 4991 1 394 . 1 1 46 46 ALA H H 1 7.37 0.05 . 1 . . . . . . . . 4991 1 395 . 1 1 46 46 ALA HA H 1 4.25 0.05 . 1 . . . . . . . . 4991 1 396 . 1 1 46 46 ALA HB1 H 1 1.32 0.05 . 1 . . . . . . . . 4991 1 397 . 1 1 46 46 ALA HB2 H 1 1.32 0.05 . 1 . . . . . . . . 4991 1 398 . 1 1 46 46 ALA HB3 H 1 1.32 0.05 . 1 . . . . . . . . 4991 1 399 . 1 1 46 46 ALA CA C 13 52.64 0.05 . 1 . . . . . . . . 4991 1 400 . 1 1 46 46 ALA CB C 13 18.98 0.05 . 1 . . . . . . . . 4991 1 401 . 1 1 46 46 ALA N N 15 119.26 0.05 . 1 . . . . . . . . 4991 1 402 . 1 1 47 47 GLY H H 1 7.67 0.05 . 1 . . . . . . . . 4991 1 403 . 1 1 47 47 GLY HA2 H 1 4.02 0.05 . 1 . . . . . . . . 4991 1 404 . 1 1 47 47 GLY HA3 H 1 3.64 0.05 . 1 . . . . . . . . 4991 1 405 . 1 1 47 47 GLY CA C 13 45.23 0.05 . 1 . . . . . . . . 4991 1 406 . 1 1 47 47 GLY N N 15 104.24 0.05 . 1 . . . . . . . . 4991 1 407 . 1 1 48 48 LEU H H 1 6.91 0.05 . 1 . . . . . . . . 4991 1 408 . 1 1 48 48 LEU HA H 1 4.25 0.05 . 1 . . . . . . . . 4991 1 409 . 1 1 48 48 LEU HB2 H 1 1.50 0.05 . 1 . . . . . . . . 4991 1 410 . 1 1 48 48 LEU HB3 H 1 1.38 0.05 . 1 . . . . . . . . 4991 1 411 . 1 1 48 48 LEU HG H 1 0.41 0.05 . 1 . . . . . . . . 4991 1 412 . 1 1 48 48 LEU CA C 13 56.80 0.05 . 1 . . . . . . . . 4991 1 413 . 1 1 48 48 LEU CB C 13 41.52 0.05 . 1 . . . . . . . . 4991 1 414 . 1 1 48 48 LEU N N 15 120.48 0.05 . 1 . . . . . . . . 4991 1 415 . 1 1 49 49 THR H H 1 7.72 0.05 . 1 . . . . . . . . 4991 1 416 . 1 1 49 49 THR HA H 1 4.26 0.05 . 1 . . . . . . . . 4991 1 417 . 1 1 49 49 THR HB H 1 4.39 0.05 . 1 . . . . . . . . 4991 1 418 . 1 1 49 49 THR CA C 13 61.03 0.05 . 1 . . . . . . . . 4991 1 419 . 1 1 49 49 THR CB C 13 68.97 0.05 . 1 . . . . . . . . 4991 1 420 . 1 1 49 49 THR N N 15 110.40 0.05 . 1 . . . . . . . . 4991 1 421 . 1 1 50 50 ALA H H 1 7.54 0.05 . 1 . . . . . . . . 4991 1 422 . 1 1 50 50 ALA HA H 1 4.39 0.05 . 1 . . . . . . . . 4991 1 423 . 1 1 50 50 ALA HB1 H 1 1.32 0.05 . 1 . . . . . . . . 4991 1 424 . 1 1 50 50 ALA HB2 H 1 1.32 0.05 . 1 . . . . . . . . 4991 1 425 . 1 1 50 50 ALA HB3 H 1 1.32 0.05 . 1 . . . . . . . . 4991 1 426 . 1 1 50 50 ALA CA C 13 51.50 0.05 . 1 . . . . . . . . 4991 1 427 . 1 1 50 50 ALA CB C 13 44.68 0.05 . 1 . . . . . . . . 4991 1 428 . 1 1 50 50 ALA N N 15 123.58 0.05 . 1 . . . . . . . . 4991 1 429 . 1 1 51 51 LEU H H 1 8.17 0.05 . 1 . . . . . . . . 4991 1 430 . 1 1 51 51 LEU HA H 1 4.54 0.05 . 1 . . . . . . . . 4991 1 431 . 1 1 51 51 LEU HB2 H 1 1.68 0.05 . 2 . . . . . . . . 4991 1 432 . 1 1 51 51 LEU HB3 H 1 1.39 0.05 . 2 . . . . . . . . 4991 1 433 . 1 1 51 51 LEU HG H 1 1.49 0.05 . 1 . . . . . . . . 4991 1 434 . 1 1 51 51 LEU HD11 H 1 0.95 0.05 . 2 . . . . . . . . 4991 1 435 . 1 1 51 51 LEU HD12 H 1 0.95 0.05 . 2 . . . . . . . . 4991 1 436 . 1 1 51 51 LEU HD13 H 1 0.95 0.05 . 2 . . . . . . . . 4991 1 437 . 1 1 51 51 LEU CB C 13 44.68 0.05 . 1 . . . . . . . . 4991 1 438 . 1 1 51 51 LEU N N 15 116.95 0.05 . 1 . . . . . . . . 4991 1 439 . 1 1 52 52 PRO HA H 1 4.89 0.05 . 1 . . . . . . . . 4991 1 440 . 1 1 52 52 PRO HB2 H 1 2.30 0.05 . 1 . . . . . . . . 4991 1 441 . 1 1 52 52 PRO HB3 H 1 2.05 0.05 . 1 . . . . . . . . 4991 1 442 . 1 1 52 52 PRO HG2 H 1 1.98 0.05 . 1 . . . . . . . . 4991 1 443 . 1 1 52 52 PRO HG3 H 1 1.91 0.05 . 1 . . . . . . . . 4991 1 444 . 1 1 52 52 PRO HD2 H 1 3.87 0.05 . 2 . . . . . . . . 4991 1 445 . 1 1 52 52 PRO HD3 H 1 3.70 0.05 . 2 . . . . . . . . 4991 1 446 . 1 1 52 52 PRO CA C 13 62.38 0.05 . 1 . . . . . . . . 4991 1 447 . 1 1 52 52 PRO CB C 13 35.99 0.05 . 1 . . . . . . . . 4991 1 448 . 1 1 53 53 GLY H H 1 9.07 0.05 . 1 . . . . . . . . 4991 1 449 . 1 1 53 53 GLY HA2 H 1 5.20 0.05 . 1 . . . . . . . . 4991 1 450 . 1 1 53 53 GLY HA3 H 1 3.71 0.05 . 1 . . . . . . . . 4991 1 451 . 1 1 53 53 GLY CA C 13 45.30 0.05 . 1 . . . . . . . . 4991 1 452 . 1 1 53 53 GLY N N 15 103.96 0.05 . 1 . . . . . . . . 4991 1 453 . 1 1 54 54 LEU H H 1 9.11 0.05 . 1 . . . . . . . . 4991 1 454 . 1 1 54 54 LEU HA H 1 5.79 0.05 . 1 . . . . . . . . 4991 1 455 . 1 1 54 54 LEU HB2 H 1 1.66 0.05 . 2 . . . . . . . . 4991 1 456 . 1 1 54 54 LEU HB3 H 1 1.62 0.05 . 2 . . . . . . . . 4991 1 457 . 1 1 54 54 LEU HD11 H 1 0.81 0.05 . 4 . . . . . . . . 4991 1 458 . 1 1 54 54 LEU HD12 H 1 0.81 0.05 . 4 . . . . . . . . 4991 1 459 . 1 1 54 54 LEU HD13 H 1 0.81 0.05 . 4 . . . . . . . . 4991 1 460 . 1 1 54 54 LEU CA C 13 54.56 0.05 . 1 . . . . . . . . 4991 1 461 . 1 1 54 54 LEU CB C 13 47.03 0.05 . 1 . . . . . . . . 4991 1 462 . 1 1 54 54 LEU N N 15 122.90 0.05 . 1 . . . . . . . . 4991 1 463 . 1 1 55 55 ALA H H 1 9.84 0.05 . 1 . . . . . . . . 4991 1 464 . 1 1 55 55 ALA HA H 1 5.39 0.05 . 1 . . . . . . . . 4991 1 465 . 1 1 55 55 ALA HB1 H 1 1.52 0.05 . 1 . . . . . . . . 4991 1 466 . 1 1 55 55 ALA HB2 H 1 1.52 0.05 . 1 . . . . . . . . 4991 1 467 . 1 1 55 55 ALA HB3 H 1 1.52 0.05 . 1 . . . . . . . . 4991 1 468 . 1 1 55 55 ALA CA C 13 50.49 0.05 . 1 . . . . . . . . 4991 1 469 . 1 1 55 55 ALA CB C 13 24.01 0.05 . 1 . . . . . . . . 4991 1 470 . 1 1 55 55 ALA N N 15 131.69 0.05 . 1 . . . . . . . . 4991 1 471 . 1 1 56 56 VAL H H 1 8.31 0.05 . 1 . . . . . . . . 4991 1 472 . 1 1 56 56 VAL HA H 1 4.57 0.05 . 1 . . . . . . . . 4991 1 473 . 1 1 56 56 VAL HB H 1 1.81 0.05 . 1 . . . . . . . . 4991 1 474 . 1 1 56 56 VAL HG11 H 1 0.89 0.05 . 1 . . . . . . . . 4991 1 475 . 1 1 56 56 VAL HG12 H 1 0.89 0.05 . 1 . . . . . . . . 4991 1 476 . 1 1 56 56 VAL HG13 H 1 0.89 0.05 . 1 . . . . . . . . 4991 1 477 . 1 1 56 56 VAL HG21 H 1 0.76 0.05 . 1 . . . . . . . . 4991 1 478 . 1 1 56 56 VAL HG22 H 1 0.76 0.05 . 1 . . . . . . . . 4991 1 479 . 1 1 56 56 VAL HG23 H 1 0.76 0.05 . 1 . . . . . . . . 4991 1 480 . 1 1 56 56 VAL CA C 13 60.13 0.05 . 1 . . . . . . . . 4991 1 481 . 1 1 56 56 VAL CB C 13 34.04 0.05 . 1 . . . . . . . . 4991 1 482 . 1 1 56 56 VAL N N 15 119.12 0.05 . 1 . . . . . . . . 4991 1 483 . 1 1 57 57 ASP H H 1 10.17 0.05 . 1 . . . . . . . . 4991 1 484 . 1 1 57 57 ASP HA H 1 4.44 0.05 . 1 . . . . . . . . 4991 1 485 . 1 1 57 57 ASP HB2 H 1 2.99 0.05 . 1 . . . . . . . . 4991 1 486 . 1 1 57 57 ASP HB3 H 1 2.66 0.05 . 1 . . . . . . . . 4991 1 487 . 1 1 57 57 ASP CA C 13 56.16 0.05 . 1 . . . . . . . . 4991 1 488 . 1 1 57 57 ASP CB C 13 40.05 0.05 . 1 . . . . . . . . 4991 1 489 . 1 1 57 57 ASP N N 15 130.69 0.05 . 1 . . . . . . . . 4991 1 490 . 1 1 58 58 GLY H H 1 8.98 0.05 . 1 . . . . . . . . 4991 1 491 . 1 1 58 58 GLY HA2 H 1 4.20 0.05 . 2 . . . . . . . . 4991 1 492 . 1 1 58 58 GLY HA3 H 1 3.54 0.05 . 2 . . . . . . . . 4991 1 493 . 1 1 58 58 GLY CA C 13 45.31 0.05 . 1 . . . . . . . . 4991 1 494 . 1 1 58 58 GLY N N 15 103.37 0.05 . 1 . . . . . . . . 4991 1 495 . 1 1 59 59 GLU H H 1 7.91 0.05 . 1 . . . . . . . . 4991 1 496 . 1 1 59 59 GLU HA H 1 4.61 0.05 . 1 . . . . . . . . 4991 1 497 . 1 1 59 59 GLU HB2 H 1 2.08 0.05 . 1 . . . . . . . . 4991 1 498 . 1 1 59 59 GLU HB3 H 1 1.98 0.05 . 1 . . . . . . . . 4991 1 499 . 1 1 59 59 GLU HG2 H 1 2.41 0.05 . 1 . . . . . . . . 4991 1 500 . 1 1 59 59 GLU HG3 H 1 2.28 0.05 . 1 . . . . . . . . 4991 1 501 . 1 1 59 59 GLU CA C 13 54.65 0.05 . 1 . . . . . . . . 4991 1 502 . 1 1 59 59 GLU CB C 13 31.08 0.05 . 1 . . . . . . . . 4991 1 503 . 1 1 59 59 GLU N N 15 121.63 0.05 . 1 . . . . . . . . 4991 1 504 . 1 1 60 60 LEU H H 1 8.96 0.05 . 1 . . . . . . . . 4991 1 505 . 1 1 60 60 LEU HA H 1 4.07 0.05 . 1 . . . . . . . . 4991 1 506 . 1 1 60 60 LEU HB2 H 1 1.63 0.05 . 2 . . . . . . . . 4991 1 507 . 1 1 60 60 LEU HD11 H 1 0.78 0.05 . 2 . . . . . . . . 4991 1 508 . 1 1 60 60 LEU HD12 H 1 0.78 0.05 . 2 . . . . . . . . 4991 1 509 . 1 1 60 60 LEU HD13 H 1 0.78 0.05 . 2 . . . . . . . . 4991 1 510 . 1 1 60 60 LEU CA C 13 56.82 0.05 . 1 . . . . . . . . 4991 1 511 . 1 1 60 60 LEU CB C 13 42.15 0.05 . 1 . . . . . . . . 4991 1 512 . 1 1 60 60 LEU N N 15 129.66 0.05 . 1 . . . . . . . . 4991 1 513 . 1 1 61 61 LYS H H 1 9.08 0.05 . 1 . . . . . . . . 4991 1 514 . 1 1 61 61 LYS HA H 1 4.73 0.05 . 1 . . . . . . . . 4991 1 515 . 1 1 61 61 LYS HB2 H 1 1.91 0.05 . 1 . . . . . . . . 4991 1 516 . 1 1 61 61 LYS HB3 H 1 1.71 0.05 . 1 . . . . . . . . 4991 1 517 . 1 1 61 61 LYS CA C 13 54.90 0.05 . 1 . . . . . . . . 4991 1 518 . 1 1 61 61 LYS CB C 13 35.62 0.05 . 1 . . . . . . . . 4991 1 519 . 1 1 61 61 LYS N N 15 122.44 0.05 . 1 . . . . . . . . 4991 1 520 . 1 1 62 62 ILE H H 1 7.73 0.05 . 1 . . . . . . . . 4991 1 521 . 1 1 62 62 ILE HA H 1 4.35 0.05 . 1 . . . . . . . . 4991 1 522 . 1 1 62 62 ILE HB H 1 1.76 0.05 . 1 . . . . . . . . 4991 1 523 . 1 1 62 62 ILE HG12 H 1 1.32 0.05 . 1 . . . . . . . . 4991 1 524 . 1 1 62 62 ILE HG13 H 1 0.84 0.05 . 1 . . . . . . . . 4991 1 525 . 1 1 62 62 ILE HG21 H 1 1.14 0.05 . 1 . . . . . . . . 4991 1 526 . 1 1 62 62 ILE HG22 H 1 1.14 0.05 . 1 . . . . . . . . 4991 1 527 . 1 1 62 62 ILE HG23 H 1 1.14 0.05 . 1 . . . . . . . . 4991 1 528 . 1 1 62 62 ILE HD11 H 1 0.72 0.05 . 1 . . . . . . . . 4991 1 529 . 1 1 62 62 ILE HD12 H 1 0.72 0.05 . 1 . . . . . . . . 4991 1 530 . 1 1 62 62 ILE HD13 H 1 0.72 0.05 . 1 . . . . . . . . 4991 1 531 . 1 1 62 62 ILE CA C 13 59.42 0.05 . 1 . . . . . . . . 4991 1 532 . 1 1 62 62 ILE CB C 13 42.21 0.05 . 1 . . . . . . . . 4991 1 533 . 1 1 62 62 ILE N N 15 117.86 0.05 . 1 . . . . . . . . 4991 1 534 . 1 1 63 63 MET H H 1 8.94 0.05 . 1 . . . . . . . . 4991 1 535 . 1 1 63 63 MET HA H 1 4.98 0.05 . 1 . . . . . . . . 4991 1 536 . 1 1 63 63 MET HB2 H 1 2.13 0.05 . 1 . . . . . . . . 4991 1 537 . 1 1 63 63 MET HB3 H 1 1.94 0.05 . 1 . . . . . . . . 4991 1 538 . 1 1 63 63 MET HG2 H 1 2.46 0.05 . 2 . . . . . . . . 4991 1 539 . 1 1 63 63 MET HG3 H 1 2.27 0.05 . 2 . . . . . . . . 4991 1 540 . 1 1 63 63 MET CA C 13 55.65 0.05 . 1 . . . . . . . . 4991 1 541 . 1 1 63 63 MET CB C 13 36.01 0.05 . 1 . . . . . . . . 4991 1 542 . 1 1 63 63 MET N N 15 125.24 0.05 . 1 . . . . . . . . 4991 1 543 . 1 1 64 64 GLY H H 1 8.79 0.05 . 1 . . . . . . . . 4991 1 544 . 1 1 64 64 GLY HA2 H 1 3.94 0.05 . 2 . . . . . . . . 4991 1 545 . 1 1 64 64 GLY HA3 H 1 3.43 0.05 . 1 . . . . . . . . 4991 1 546 . 1 1 64 64 GLY CA C 13 46.38 0.05 . 1 . . . . . . . . 4991 1 547 . 1 1 64 64 GLY N N 15 111.58 0.05 . 1 . . . . . . . . 4991 1 548 . 1 1 65 65 ARG H H 1 7.17 0.05 . 1 . . . . . . . . 4991 1 549 . 1 1 65 65 ARG HA H 1 4.62 0.05 . 1 . . . . . . . . 4991 1 550 . 1 1 65 65 ARG HB2 H 1 1.83 0.05 . 2 . . . . . . . . 4991 1 551 . 1 1 65 65 ARG HB3 H 1 1.65 0.05 . 2 . . . . . . . . 4991 1 552 . 1 1 65 65 ARG HG2 H 1 1.22 0.05 . 2 . . . . . . . . 4991 1 553 . 1 1 65 65 ARG HG3 H 1 1.03 0.05 . 2 . . . . . . . . 4991 1 554 . 1 1 65 65 ARG HD2 H 1 3.10 0.05 . 1 . . . . . . . . 4991 1 555 . 1 1 65 65 ARG CA C 13 53.88 0.05 . 1 . . . . . . . . 4991 1 556 . 1 1 65 65 ARG CB C 13 32.09 0.05 . 1 . . . . . . . . 4991 1 557 . 1 1 65 65 ARG N N 15 112.57 0.05 . 1 . . . . . . . . 4991 1 558 . 1 1 66 66 VAL H H 1 8.39 0.05 . 1 . . . . . . . . 4991 1 559 . 1 1 66 66 VAL HA H 1 3.74 0.05 . 1 . . . . . . . . 4991 1 560 . 1 1 66 66 VAL HB H 1 1.98 0.05 . 1 . . . . . . . . 4991 1 561 . 1 1 66 66 VAL HG11 H 1 0.98 0.05 . 1 . . . . . . . . 4991 1 562 . 1 1 66 66 VAL HG12 H 1 0.98 0.05 . 1 . . . . . . . . 4991 1 563 . 1 1 66 66 VAL HG13 H 1 0.98 0.05 . 1 . . . . . . . . 4991 1 564 . 1 1 66 66 VAL HG21 H 1 0.73 0.05 . 1 . . . . . . . . 4991 1 565 . 1 1 66 66 VAL HG22 H 1 0.73 0.05 . 1 . . . . . . . . 4991 1 566 . 1 1 66 66 VAL HG23 H 1 0.73 0.05 . 1 . . . . . . . . 4991 1 567 . 1 1 66 66 VAL CA C 13 62.22 0.05 . 1 . . . . . . . . 4991 1 568 . 1 1 66 66 VAL CB C 13 31.50 0.05 . 1 . . . . . . . . 4991 1 569 . 1 1 66 66 VAL N N 15 117.34 0.05 . 1 . . . . . . . . 4991 1 570 . 1 1 67 67 ALA H H 1 6.01 0.05 . 1 . . . . . . . . 4991 1 571 . 1 1 67 67 ALA HA H 1 4.49 0.05 . 1 . . . . . . . . 4991 1 572 . 1 1 67 67 ALA HB1 H 1 1.20 0.05 . 1 . . . . . . . . 4991 1 573 . 1 1 67 67 ALA HB2 H 1 1.20 0.05 . 1 . . . . . . . . 4991 1 574 . 1 1 67 67 ALA HB3 H 1 1.20 0.05 . 1 . . . . . . . . 4991 1 575 . 1 1 67 67 ALA CA C 13 50.74 0.05 . 1 . . . . . . . . 4991 1 576 . 1 1 67 67 ALA CB C 13 21.41 0.05 . 1 . . . . . . . . 4991 1 577 . 1 1 67 67 ALA N N 15 128.70 0.05 . 1 . . . . . . . . 4991 1 578 . 1 1 68 68 SER H H 1 8.82 0.05 . 1 . . . . . . . . 4991 1 579 . 1 1 68 68 SER HA H 1 4.29 0.05 . 1 . . . . . . . . 4991 1 580 . 1 1 68 68 SER HB2 H 1 4.42 0.05 . 1 . . . . . . . . 4991 1 581 . 1 1 68 68 SER CA C 13 57.27 0.05 . 1 . . . . . . . . 4991 1 582 . 1 1 68 68 SER CB C 13 65.30 0.05 . 1 . . . . . . . . 4991 1 583 . 1 1 68 68 SER N N 15 117.13 0.05 . 1 . . . . . . . . 4991 1 584 . 1 1 69 69 LYS H H 1 9.12 0.05 . 1 . . . . . . . . 4991 1 585 . 1 1 69 69 LYS HA H 1 3.75 0.05 . 1 . . . . . . . . 4991 1 586 . 1 1 69 69 LYS HG2 H 1 1.62 0.05 . 2 . . . . . . . . 4991 1 587 . 1 1 69 69 LYS CA C 13 60.63 0.05 . 1 . . . . . . . . 4991 1 588 . 1 1 69 69 LYS CB C 13 31.54 0.05 . 1 . . . . . . . . 4991 1 589 . 1 1 69 69 LYS N N 15 121.03 0.05 . 1 . . . . . . . . 4991 1 590 . 1 1 70 70 GLU H H 1 8.72 0.05 . 1 . . . . . . . . 4991 1 591 . 1 1 70 70 GLU HA H 1 3.82 0.05 . 1 . . . . . . . . 4991 1 592 . 1 1 70 70 GLU HB2 H 1 1.97 0.05 . 1 . . . . . . . . 4991 1 593 . 1 1 70 70 GLU HG2 H 1 2.42 0.05 . 1 . . . . . . . . 4991 1 594 . 1 1 70 70 GLU HG3 H 1 2.29 0.05 . 1 . . . . . . . . 4991 1 595 . 1 1 70 70 GLU CA C 13 60.40 0.05 . 1 . . . . . . . . 4991 1 596 . 1 1 70 70 GLU CB C 13 29.03 0.05 . 1 . . . . . . . . 4991 1 597 . 1 1 70 70 GLU N N 15 117.40 0.05 . 1 . . . . . . . . 4991 1 598 . 1 1 71 71 GLU H H 1 8.01 0.05 . 1 . . . . . . . . 4991 1 599 . 1 1 71 71 GLU HA H 1 3.93 0.05 . 1 . . . . . . . . 4991 1 600 . 1 1 71 71 GLU HB2 H 1 1.97 0.05 . 2 . . . . . . . . 4991 1 601 . 1 1 71 71 GLU HB3 H 1 1.96 0.05 . 2 . . . . . . . . 4991 1 602 . 1 1 71 71 GLU HG2 H 1 2.41 0.05 . 1 . . . . . . . . 4991 1 603 . 1 1 71 71 GLU HG3 H 1 2.18 0.05 . 1 . . . . . . . . 4991 1 604 . 1 1 71 71 GLU CA C 13 59.49 0.05 . 1 . . . . . . . . 4991 1 605 . 1 1 71 71 GLU CB C 13 29.92 0.05 . 1 . . . . . . . . 4991 1 606 . 1 1 71 71 GLU N N 15 121.14 0.05 . 1 . . . . . . . . 4991 1 607 . 1 1 72 72 ILE H H 1 8.19 0.05 . 1 . . . . . . . . 4991 1 608 . 1 1 72 72 ILE HA H 1 3.50 0.05 . 1 . . . . . . . . 4991 1 609 . 1 1 72 72 ILE HB H 1 1.68 0.05 . 1 . . . . . . . . 4991 1 610 . 1 1 72 72 ILE HG21 H 1 0.75 0.05 . 1 . . . . . . . . 4991 1 611 . 1 1 72 72 ILE HG22 H 1 0.75 0.05 . 1 . . . . . . . . 4991 1 612 . 1 1 72 72 ILE HG23 H 1 0.75 0.05 . 1 . . . . . . . . 4991 1 613 . 1 1 72 72 ILE HD11 H 1 0.51 0.05 . 1 . . . . . . . . 4991 1 614 . 1 1 72 72 ILE HD12 H 1 0.51 0.05 . 1 . . . . . . . . 4991 1 615 . 1 1 72 72 ILE HD13 H 1 0.51 0.05 . 1 . . . . . . . . 4991 1 616 . 1 1 72 72 ILE CA C 13 65.39 0.05 . 1 . . . . . . . . 4991 1 617 . 1 1 72 72 ILE CB C 13 37.81 0.05 . 1 . . . . . . . . 4991 1 618 . 1 1 72 72 ILE N N 15 119.50 0.05 . 1 . . . . . . . . 4991 1 619 . 1 1 73 73 LYS H H 1 8.61 0.05 . 1 . . . . . . . . 4991 1 620 . 1 1 73 73 LYS HA H 1 3.73 0.05 . 1 . . . . . . . . 4991 1 621 . 1 1 73 73 LYS HB2 H 1 1.88 0.05 . 1 . . . . . . . . 4991 1 622 . 1 1 73 73 LYS HB3 H 1 1.88 0.05 . 1 . . . . . . . . 4991 1 623 . 1 1 73 73 LYS HG2 H 1 1.23 0.05 . 2 . . . . . . . . 4991 1 624 . 1 1 73 73 LYS CA C 13 60.96 0.05 . 1 . . . . . . . . 4991 1 625 . 1 1 73 73 LYS CB C 13 32.25 0.05 . 1 . . . . . . . . 4991 1 626 . 1 1 73 73 LYS N N 15 118.99 0.05 . 1 . . . . . . . . 4991 1 627 . 1 1 74 74 LYS H H 1 7.36 0.05 . 1 . . . . . . . . 4991 1 628 . 1 1 74 74 LYS HA H 1 4.03 0.05 . 1 . . . . . . . . 4991 1 629 . 1 1 74 74 LYS HB2 H 1 1.96 0.05 . 1 . . . . . . . . 4991 1 630 . 1 1 74 74 LYS HB3 H 1 1.68 0.05 . 1 . . . . . . . . 4991 1 631 . 1 1 74 74 LYS HG2 H 1 1.44 0.05 . 1 . . . . . . . . 4991 1 632 . 1 1 74 74 LYS HD2 H 1 1.57 0.05 . 1 . . . . . . . . 4991 1 633 . 1 1 74 74 LYS HE2 H 1 2.95 0.05 . 1 . . . . . . . . 4991 1 634 . 1 1 74 74 LYS CA C 13 59.14 0.05 . 1 . . . . . . . . 4991 1 635 . 1 1 74 74 LYS CB C 13 32.10 0.05 . 1 . . . . . . . . 4991 1 636 . 1 1 74 74 LYS N N 15 117.43 0.05 . 1 . . . . . . . . 4991 1 637 . 1 1 75 75 ILE H H 1 7.66 0.05 . 1 . . . . . . . . 4991 1 638 . 1 1 75 75 ILE HA H 1 3.92 0.05 . 1 . . . . . . . . 4991 1 639 . 1 1 75 75 ILE HB H 1 2.07 0.05 . 1 . . . . . . . . 4991 1 640 . 1 1 75 75 ILE HG12 H 1 1.23 0.05 . 1 . . . . . . . . 4991 1 641 . 1 1 75 75 ILE HG13 H 1 0.75 0.05 . 1 . . . . . . . . 4991 1 642 . 1 1 75 75 ILE HG21 H 1 0.87 0.05 . 1 . . . . . . . . 4991 1 643 . 1 1 75 75 ILE HG22 H 1 0.87 0.05 . 1 . . . . . . . . 4991 1 644 . 1 1 75 75 ILE HG23 H 1 0.87 0.05 . 1 . . . . . . . . 4991 1 645 . 1 1 75 75 ILE CA C 13 63.94 0.05 . 1 . . . . . . . . 4991 1 646 . 1 1 75 75 ILE CB C 13 38.45 0.05 . 1 . . . . . . . . 4991 1 647 . 1 1 75 75 ILE N N 15 118.82 0.05 . 1 . . . . . . . . 4991 1 648 . 1 1 76 76 LEU H H 1 7.54 0.05 . 1 . . . . . . . . 4991 1 649 . 1 1 76 76 LEU HA H 1 4.24 0.05 . 1 . . . . . . . . 4991 1 650 . 1 1 76 76 LEU HB2 H 1 1.86 0.05 . 2 . . . . . . . . 4991 1 651 . 1 1 76 76 LEU HB3 H 1 1.84 0.05 . 2 . . . . . . . . 4991 1 652 . 1 1 76 76 LEU HG H 1 1.57 0.05 . 1 . . . . . . . . 4991 1 653 . 1 1 76 76 LEU HD11 H 1 0.74 0.05 . 2 . . . . . . . . 4991 1 654 . 1 1 76 76 LEU HD12 H 1 0.74 0.05 . 2 . . . . . . . . 4991 1 655 . 1 1 76 76 LEU HD13 H 1 0.74 0.05 . 2 . . . . . . . . 4991 1 656 . 1 1 76 76 LEU CA C 13 55.05 0.05 . 1 . . . . . . . . 4991 1 657 . 1 1 76 76 LEU CB C 13 42.49 0.05 . 1 . . . . . . . . 4991 1 658 . 1 1 76 76 LEU N N 15 118.18 0.05 . 1 . . . . . . . . 4991 1 659 . 1 1 77 77 SER H H 1 7.24 0.05 . 1 . . . . . . . . 4991 1 660 . 1 1 77 77 SER HA H 1 4.29 0.05 . 1 . . . . . . . . 4991 1 661 . 1 1 77 77 SER HB2 H 1 3.89 0.05 . 2 . . . . . . . . 4991 1 662 . 1 1 77 77 SER CA C 13 60.44 0.05 . 1 . . . . . . . . 4991 1 663 . 1 1 77 77 SER CB C 13 65.27 0.05 . 1 . . . . . . . . 4991 1 664 . 1 1 77 77 SER N N 15 119.27 0.05 . 1 . . . . . . . . 4991 1 stop_ save_ ######################## # Coupling constants # ######################## save_MtH895_J_values _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode MtH895_J_values _Coupling_constant_list.Entry_ID 4991 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $NMR-condition _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4991 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 MET H . . . . 1 1 1 1 MET HA . . . 6.9 . . . . . . . . . . . . . . 4991 1 2 3JHNHA . 1 1 2 2 MET H . . . . 1 1 2 2 MET HA . . . 5.7 . . . . . . . . . . . . . . 4991 1 3 3JHNHA . 1 1 3 3 LYS H . . . . 1 1 3 3 LYS HA . . . 8.4 . . . . . . . . . . . . . . 4991 1 4 3JHNHA . 1 1 4 4 ILE H . . . . 1 1 4 4 ILE HA . . . 8.5 . . . . . . . . . . . . . . 4991 1 5 3JHNHA . 1 1 5 5 GLN H . . . . 1 1 5 5 GLN HA . . . 8.5 . . . . . . . . . . . . . . 4991 1 6 3JHNHA . 1 1 6 6 ILE H . . . . 1 1 6 6 ILE HA . . . 8.9 . . . . . . . . . . . . . . 4991 1 7 3JHNHA . 1 1 7 7 TYR H . . . . 1 1 7 7 TYR HA . . . 8.5 . . . . . . . . . . . . . . 4991 1 8 3JHNHA . 1 1 13 13 ASN H . . . . 1 1 13 13 ASN HA . . . 5.4 . . . . . . . . . . . . . . 4991 1 9 3JHNHA . 1 1 14 14 CYS H . . . . 1 1 14 14 CYS HA . . . 4.3 . . . . . . . . . . . . . . 4991 1 10 3JHNHA . 1 1 15 15 GLN H . . . . 1 1 15 15 GLN HA . . . 4.6 . . . . . . . . . . . . . . 4991 1 11 3JHNHA . 1 1 18 18 GLU H . . . . 1 1 18 18 GLU HA . . . 3.6 . . . . . . . . . . . . . . 4991 1 12 3JHNHA . 1 1 20 20 ASN H . . . . 1 1 20 20 ASN HA . . . 3.3 . . . . . . . . . . . . . . 4991 1 13 3JHNHA . 1 1 21 21 ALA H . . . . 1 1 21 21 ALA HA . . . 4.3 . . . . . . . . . . . . . . 4991 1 14 3JHNHA . 1 1 22 22 ARG H . . . . 1 1 22 22 ARG HA . . . 3.9 . . . . . . . . . . . . . . 4991 1 15 3JHNHA . 1 1 23 23 GLU H . . . . 1 1 23 23 GLU HA . . . 4.7 . . . . . . . . . . . . . . 4991 1 16 3JHNHA . 1 1 24 24 ALA H . . . . 1 1 24 24 ALA HA . . . 3.2 . . . . . . . . . . . . . . 4991 1 17 3JHNHA . 1 1 25 25 VAL H . . . . 1 1 25 25 VAL HA . . . 3.8 . . . . . . . . . . . . . . 4991 1 18 3JHNHA . 1 1 26 26 LYS H . . . . 1 1 26 26 LYS HA . . . 4.0 . . . . . . . . . . . . . . 4991 1 19 3JHNHA . 1 1 27 27 GLU H . . . . 1 1 27 27 GLU HA . . . 4.7 . . . . . . . . . . . . . . 4991 1 20 3JHNHA . 1 1 28 28 LEU H . . . . 1 1 28 28 LEU HA . . . 6.3 . . . . . . . . . . . . . . 4991 1 21 3JHNHA . 1 1 30 30 ILE H . . . . 1 1 30 30 ILE HA . . . 8.6 . . . . . . . . . . . . . . 4991 1 22 3JHNHA . 1 1 31 31 ASP H . . . . 1 1 31 31 ASP HA . . . 7.6 . . . . . . . . . . . . . . 4991 1 23 3JHNHA . 1 1 32 32 ALA H . . . . 1 1 32 32 ALA HA . . . 8.5 . . . . . . . . . . . . . . 4991 1 24 3JHNHA . 1 1 33 33 GLU H . . . . 1 1 33 33 GLU HA . . . 9.1 . . . . . . . . . . . . . . 4991 1 25 3JHNHA . 1 1 34 34 PHE H . . . . 1 1 34 34 PHE HA . . . 8.4 . . . . . . . . . . . . . . 4991 1 26 3JHNHA . 1 1 35 35 GLU H . . . . 1 1 35 35 GLU HA . . . 9.1 . . . . . . . . . . . . . . 4991 1 27 3JHNHA . 1 1 36 36 LYS H . . . . 1 1 36 36 LYS HA . . . 8.3 . . . . . . . . . . . . . . 4991 1 28 3JHNHA . 1 1 37 37 ILE H . . . . 1 1 37 37 ILE HA . . . 9.0 . . . . . . . . . . . . . . 4991 1 29 3JHNHA . 1 1 38 38 LYS H . . . . 1 1 38 38 LYS HA . . . 9.7 . . . . . . . . . . . . . . 4991 1 30 3JHNHA . 1 1 39 39 GLU H . . . . 1 1 39 39 GLU HA . . . 6.3 . . . . . . . . . . . . . . 4991 1 31 3JHNHA . 1 1 41 41 ASP H . . . . 1 1 41 41 ASP HA . . . 3.6 . . . . . . . . . . . . . . 4991 1 32 3JHNHA . 1 1 42 42 GLN H . . . . 1 1 42 42 GLN HA . . . 6.3 . . . . . . . . . . . . . . 4991 1 33 3JHNHA . 1 1 43 43 ILE H . . . . 1 1 43 43 ILE HA . . . 4.6 . . . . . . . . . . . . . . 4991 1 34 3JHNHA . 1 1 44 44 LEU H . . . . 1 1 44 44 LEU HA . . . 3.9 . . . . . . . . . . . . . . 4991 1 35 3JHNHA . 1 1 48 48 LEU H . . . . 1 1 48 48 LEU HA . . . 6.1 . . . . . . . . . . . . . . 4991 1 36 3JHNHA . 1 1 49 49 THR H . . . . 1 1 49 49 THR HA . . . 10.4 . . . . . . . . . . . . . . 4991 1 37 3JHNHA . 1 1 50 50 ALA H . . . . 1 1 50 50 ALA HA . . . 6.1 . . . . . . . . . . . . . . 4991 1 38 3JHNHA . 1 1 51 51 LEU H . . . . 1 1 51 51 LEU HA . . . 8.3 . . . . . . . . . . . . . . 4991 1 39 3JHNHA . 1 1 54 54 LEU H . . . . 1 1 54 54 LEU HA . . . 7.9 . . . . . . . . . . . . . . 4991 1 40 3JHNHA . 1 1 55 55 ALA H . . . . 1 1 55 55 ALA HA . . . 8.6 . . . . . . . . . . . . . . 4991 1 41 3JHNHA . 1 1 56 56 VAL H . . . . 1 1 56 56 VAL HA . . . 8.6 . . . . . . . . . . . . . . 4991 1 42 3JHNHA . 1 1 57 57 ASP H . . . . 1 1 57 57 ASP HA . . . 6.5 . . . . . . . . . . . . . . 4991 1 43 3JHNHA . 1 1 60 60 LEU H . . . . 1 1 60 60 LEU HA . . . 3.8 . . . . . . . . . . . . . . 4991 1 44 3JHNHA . 1 1 61 61 LYS H . . . . 1 1 61 61 LYS HA . . . 9.7 . . . . . . . . . . . . . . 4991 1 45 3JHNHA . 1 1 62 62 ILE H . . . . 1 1 62 62 ILE HA . . . 8.2 . . . . . . . . . . . . . . 4991 1 46 3JHNHA . 1 1 63 63 MET H . . . . 1 1 63 63 MET HA . . . 7.9 . . . . . . . . . . . . . . 4991 1 47 3JHNHA . 1 1 65 65 ARG H . . . . 1 1 65 65 ARG HA . . . 6.4 . . . . . . . . . . . . . . 4991 1 48 3JHNHA . 1 1 66 66 VAL H . . . . 1 1 66 66 VAL HA . . . 7.9 . . . . . . . . . . . . . . 4991 1 49 3JHNHA . 1 1 67 67 ALA H . . . . 1 1 67 67 ALA HA . . . 7.1 . . . . . . . . . . . . . . 4991 1 50 3JHNHA . 1 1 68 68 SER H . . . . 1 1 68 68 SER HA . . . 5.3 . . . . . . . . . . . . . . 4991 1 51 3JHNHA . 1 1 69 69 LYS H . . . . 1 1 69 69 LYS HA . . . 3.1 . . . . . . . . . . . . . . 4991 1 52 3JHNHA . 1 1 70 70 GLU H . . . . 1 1 70 70 GLU HA . . . 3.6 . . . . . . . . . . . . . . 4991 1 53 3JHNHA . 1 1 73 73 LYS H . . . . 1 1 73 73 LYS HA . . . 3.1 . . . . . . . . . . . . . . 4991 1 54 3JHNHA . 1 1 74 74 LYS H . . . . 1 1 74 74 LYS HA . . . 5.1 . . . . . . . . . . . . . . 4991 1 55 3JHNHA . 1 1 75 75 ILE H . . . . 1 1 75 75 ILE HA . . . 5.4 . . . . . . . . . . . . . . 4991 1 56 3JHNHA . 1 1 76 76 LEU H . . . . 1 1 76 76 LEU HA . . . 7.1 . . . . . . . . . . . . . . 4991 1 57 3JHNHA . 1 1 77 77 SER H . . . . 1 1 77 77 SER HA . . . 7.3 . . . . . . . . . . . . . . 4991 1 stop_ save_