data_26894 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26894 _Entry.Title ; Backbone resonance assignments of monomeric SOD1 in crowded environment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-13 _Entry.Accession_date 2016-09-13 _Entry.Last_release_date 2016-10-14 _Entry.Original_release_date 2016-10-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Naoto Iwakawa . . . . 26894 2 Daichi Morimoto . . . . 26894 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26894 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 310 26894 '15N chemical shifts' 107 26894 '1H chemical shifts' 107 26894 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 . . 2017-03-14 2016-09-13 update BMRB 'update entry citation' 26894 1 . . 2016-10-14 2016-09-13 original author 'original release' 26894 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26893 'monomeric SOD1 (without lysozyme)' 26894 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26894 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28025808 _Citation.Full_citation . _Citation.Title ; Backbone resonance assignments of monomeric SOD1 in dilute and crowded environments ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 81 _Citation.Page_last 84 _Citation.Year 2017 _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 Naoto Iwakawa . . . . 26894 1 2 Daichi Morimoto . . . . 26894 1 3 Erik Walinda . . . . 26894 1 4 Kenji Sugase . . . . 26894 1 5 Masahiro Shirakawa . . . . 26894 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26894 _Assembly.ID 1 _Assembly.Name 'monomeric SOD1' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The lysozyme that exists in the NMR sample was purchased from Nacalai Teque. The product name is "Lysozyme Chloride from Egg White": https://www.nacalai.co.jp/ss/ec/EC-srchdetl.cfm?HP=1&l=EN&lc=1&syohin=2084154&syubetsu=3&catalog=&SiireC=&MakerC=&yoro=&off=1 ; _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 SOD1 1 $monomeric_SOD1_H46W A . yes native no no . . . 26894 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_monomeric_SOD1_H46W _Entity.Sf_category entity _Entity.Sf_framecode monomeric_SOD1_H46W _Entity.Entry_ID 26894 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name monomeric_SOD1_H46W _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 ; ATKAVAVLKGDGPVQGIINF EQKESNGPVKVWGSIKGLTE GLHGFWVHGAGGDLGNVTAD KDGVADVSIEDSVISLSGDH SIIGRTLVVHEKAGAGAGSR LASGVIGIAQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'radical scavenger' 26894 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 26894 1 2 . THR . 26894 1 3 . LYS . 26894 1 4 . ALA . 26894 1 5 . VAL . 26894 1 6 . ALA . 26894 1 7 . VAL . 26894 1 8 . LEU . 26894 1 9 . LYS . 26894 1 10 . GLY . 26894 1 11 . ASP . 26894 1 12 . GLY . 26894 1 13 . PRO . 26894 1 14 . VAL . 26894 1 15 . GLN . 26894 1 16 . GLY . 26894 1 17 . ILE . 26894 1 18 . ILE . 26894 1 19 . ASN . 26894 1 20 . PHE . 26894 1 21 . GLU . 26894 1 22 . GLN . 26894 1 23 . LYS . 26894 1 24 . GLU . 26894 1 25 . SER . 26894 1 26 . ASN . 26894 1 27 . GLY . 26894 1 28 . PRO . 26894 1 29 . VAL . 26894 1 30 . LYS . 26894 1 31 . VAL . 26894 1 32 . TRP . 26894 1 33 . GLY . 26894 1 34 . SER . 26894 1 35 . ILE . 26894 1 36 . LYS . 26894 1 37 . GLY . 26894 1 38 . LEU . 26894 1 39 . THR . 26894 1 40 . GLU . 26894 1 41 . GLY . 26894 1 42 . LEU . 26894 1 43 . HIS . 26894 1 44 . GLY . 26894 1 45 . PHE . 26894 1 46 . TRP . 26894 1 47 . VAL . 26894 1 48 . HIS . 26894 1 49 . GLY . 26894 1 50 . ALA . 26894 1 51 . GLY . 26894 1 52 . GLY . 26894 1 53 . ASP . 26894 1 54 . LEU . 26894 1 55 . GLY . 26894 1 56 . ASN . 26894 1 57 . VAL . 26894 1 58 . THR . 26894 1 59 . ALA . 26894 1 60 . ASP . 26894 1 61 . LYS . 26894 1 62 . ASP . 26894 1 63 . GLY . 26894 1 64 . VAL . 26894 1 65 . ALA . 26894 1 66 . ASP . 26894 1 67 . VAL . 26894 1 68 . SER . 26894 1 69 . ILE . 26894 1 70 . GLU . 26894 1 71 . ASP . 26894 1 72 . SER . 26894 1 73 . VAL . 26894 1 74 . ILE . 26894 1 75 . SER . 26894 1 76 . LEU . 26894 1 77 . SER . 26894 1 78 . GLY . 26894 1 79 . ASP . 26894 1 80 . HIS . 26894 1 81 . SER . 26894 1 82 . ILE . 26894 1 83 . ILE . 26894 1 84 . GLY . 26894 1 85 . ARG . 26894 1 86 . THR . 26894 1 87 . LEU . 26894 1 88 . VAL . 26894 1 89 . VAL . 26894 1 90 . HIS . 26894 1 91 . GLU . 26894 1 92 . LYS . 26894 1 93 . ALA . 26894 1 94 . GLY . 26894 1 95 . ALA . 26894 1 96 . GLY . 26894 1 97 . ALA . 26894 1 98 . GLY . 26894 1 99 . SER . 26894 1 100 . ARG . 26894 1 101 . LEU . 26894 1 102 . ALA . 26894 1 103 . SER . 26894 1 104 . GLY . 26894 1 105 . VAL . 26894 1 106 . ILE . 26894 1 107 . GLY . 26894 1 108 . ILE . 26894 1 109 . ALA . 26894 1 110 . GLN . 26894 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 26894 1 . THR 2 2 26894 1 . LYS 3 3 26894 1 . ALA 4 4 26894 1 . VAL 5 5 26894 1 . ALA 6 6 26894 1 . VAL 7 7 26894 1 . LEU 8 8 26894 1 . LYS 9 9 26894 1 . GLY 10 10 26894 1 . ASP 11 11 26894 1 . GLY 12 12 26894 1 . PRO 13 13 26894 1 . VAL 14 14 26894 1 . GLN 15 15 26894 1 . GLY 16 16 26894 1 . ILE 17 17 26894 1 . ILE 18 18 26894 1 . ASN 19 19 26894 1 . PHE 20 20 26894 1 . GLU 21 21 26894 1 . GLN 22 22 26894 1 . LYS 23 23 26894 1 . GLU 24 24 26894 1 . SER 25 25 26894 1 . ASN 26 26 26894 1 . GLY 27 27 26894 1 . PRO 28 28 26894 1 . VAL 29 29 26894 1 . LYS 30 30 26894 1 . VAL 31 31 26894 1 . TRP 32 32 26894 1 . GLY 33 33 26894 1 . SER 34 34 26894 1 . ILE 35 35 26894 1 . LYS 36 36 26894 1 . GLY 37 37 26894 1 . LEU 38 38 26894 1 . THR 39 39 26894 1 . GLU 40 40 26894 1 . GLY 41 41 26894 1 . LEU 42 42 26894 1 . HIS 43 43 26894 1 . GLY 44 44 26894 1 . PHE 45 45 26894 1 . TRP 46 46 26894 1 . VAL 47 47 26894 1 . HIS 48 48 26894 1 . GLY 49 49 26894 1 . ALA 50 50 26894 1 . GLY 51 51 26894 1 . GLY 52 52 26894 1 . ASP 53 53 26894 1 . LEU 54 54 26894 1 . GLY 55 55 26894 1 . ASN 56 56 26894 1 . VAL 57 57 26894 1 . THR 58 58 26894 1 . ALA 59 59 26894 1 . ASP 60 60 26894 1 . LYS 61 61 26894 1 . ASP 62 62 26894 1 . GLY 63 63 26894 1 . VAL 64 64 26894 1 . ALA 65 65 26894 1 . ASP 66 66 26894 1 . VAL 67 67 26894 1 . SER 68 68 26894 1 . ILE 69 69 26894 1 . GLU 70 70 26894 1 . ASP 71 71 26894 1 . SER 72 72 26894 1 . VAL 73 73 26894 1 . ILE 74 74 26894 1 . SER 75 75 26894 1 . LEU 76 76 26894 1 . SER 77 77 26894 1 . GLY 78 78 26894 1 . ASP 79 79 26894 1 . HIS 80 80 26894 1 . SER 81 81 26894 1 . ILE 82 82 26894 1 . ILE 83 83 26894 1 . GLY 84 84 26894 1 . ARG 85 85 26894 1 . THR 86 86 26894 1 . LEU 87 87 26894 1 . VAL 88 88 26894 1 . VAL 89 89 26894 1 . HIS 90 90 26894 1 . GLU 91 91 26894 1 . LYS 92 92 26894 1 . ALA 93 93 26894 1 . GLY 94 94 26894 1 . ALA 95 95 26894 1 . GLY 96 96 26894 1 . ALA 97 97 26894 1 . GLY 98 98 26894 1 . SER 99 99 26894 1 . ARG 100 100 26894 1 . LEU 101 101 26894 1 . ALA 102 102 26894 1 . SER 103 103 26894 1 . GLY 104 104 26894 1 . VAL 105 105 26894 1 . ILE 106 106 26894 1 . GLY 107 107 26894 1 . ILE 108 108 26894 1 . ALA 109 109 26894 1 . GLN 110 110 26894 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 26894 _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 $monomeric_SOD1_H46W . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26894 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 26894 _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 $monomeric_SOD1_H46W . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-3a-d . . . 26894 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26894 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'monomeric SOD1 H46W' '[U-100% 13C; U-100% 15N]' . . 1 $monomeric_SOD1_H46W . . 1.0 . . mM . . . . 26894 1 2 Bis-Tris 'natural abundance' . . . . . . 10 . . mM . . . . 26894 1 3 lysozyme 'natural abundance' . . . . . . 50 . . mg/mL . . . . 26894 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26894 _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 pH 6.3 . pH 26894 1 pressure 1 . atm 26894 1 temperature 298 . K 26894 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 26894 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 26894 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26894 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26894 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26894 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26894 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26894 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 26894 _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 Bruker Avance . 600 . . . 26894 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 26894 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26894 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26894 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26894 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26894 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26894 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26894 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26894 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26894 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26894 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26894 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26894 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26894 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26894 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26894 1 2 '3D HNCO' . . . 26894 1 3 '3D HN(CA)CO' . . . 26894 1 4 '3D HN(CO)CA' . . . 26894 1 5 '3D HNCA' . . . 26894 1 6 '3D CBCA(CO)NH' . . . 26894 1 7 '3D C(CO)NH' . . . 26894 1 8 '3D HNCACB' . . . 26894 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 ALA C C 13 173.630 0.1 . 1 . . . . 1 ALA C . 26894 1 2 . 1 1 1 1 ALA CA C 13 51.951 0.1 . 1 . . . . 1 ALA CA . 26894 1 3 . 1 1 1 1 ALA CB C 13 20.345 0.1 . 1 . . . . 1 ALA CB . 26894 1 4 . 1 1 2 2 THR H H 1 8.548 0.01 . 1 . . . . 2 THR H . 26894 1 5 . 1 1 2 2 THR C C 13 172.422 0.1 . 1 . . . . 2 THR C . 26894 1 6 . 1 1 2 2 THR CA C 13 62.578 0.1 . 1 . . . . 2 THR CA . 26894 1 7 . 1 1 2 2 THR CB C 13 70.189 0.1 . 1 . . . . 2 THR CB . 26894 1 8 . 1 1 2 2 THR N N 15 116.003 0.2 . 1 . . . . 2 THR N . 26894 1 9 . 1 1 3 3 LYS H H 1 8.713 0.01 . 1 . . . . 3 LYS H . 26894 1 10 . 1 1 3 3 LYS C C 13 174.437 0.1 . 1 . . . . 3 LYS C . 26894 1 11 . 1 1 3 3 LYS CA C 13 55.016 0.1 . 1 . . . . 3 LYS CA . 26894 1 12 . 1 1 3 3 LYS CB C 13 36.567 0.1 . 1 . . . . 3 LYS CB . 26894 1 13 . 1 1 3 3 LYS N N 15 125.883 0.2 . 1 . . . . 3 LYS N . 26894 1 14 . 1 1 4 4 ALA H H 1 9.182 0.01 . 1 . . . . 4 ALA H . 26894 1 15 . 1 1 4 4 ALA C C 13 175.255 0.1 . 1 . . . . 4 ALA C . 26894 1 16 . 1 1 4 4 ALA CA C 13 50.695 0.1 . 1 . . . . 4 ALA CA . 26894 1 17 . 1 1 4 4 ALA CB C 13 23.775 0.1 . 1 . . . . 4 ALA CB . 26894 1 18 . 1 1 4 4 ALA N N 15 123.185 0.2 . 1 . . . . 4 ALA N . 26894 1 19 . 1 1 5 5 VAL H H 1 9.466 0.01 . 1 . . . . 5 VAL H . 26894 1 20 . 1 1 5 5 VAL C C 13 173.200 0.1 . 1 . . . . 5 VAL C . 26894 1 21 . 1 1 5 5 VAL CA C 13 60.392 0.1 . 1 . . . . 5 VAL CA . 26894 1 22 . 1 1 5 5 VAL CB C 13 36.430 0.1 . 1 . . . . 5 VAL CB . 26894 1 23 . 1 1 5 5 VAL N N 15 120.749 0.2 . 1 . . . . 5 VAL N . 26894 1 24 . 1 1 6 6 ALA H H 1 9.416 0.01 . 1 . . . . 6 ALA H . 26894 1 25 . 1 1 6 6 ALA C C 13 174.527 0.1 . 1 . . . . 6 ALA C . 26894 1 26 . 1 1 6 6 ALA CA C 13 50.928 0.1 . 1 . . . . 6 ALA CA . 26894 1 27 . 1 1 6 6 ALA CB C 13 23.537 0.1 . 1 . . . . 6 ALA CB . 26894 1 28 . 1 1 6 6 ALA N N 15 128.975 0.2 . 1 . . . . 6 ALA N . 26894 1 29 . 1 1 7 7 VAL H H 1 9.170 0.01 . 1 . . . . 7 VAL H . 26894 1 30 . 1 1 7 7 VAL C C 13 175.753 0.1 . 1 . . . . 7 VAL C . 26894 1 31 . 1 1 7 7 VAL CA C 13 61.991 0.1 . 1 . . . . 7 VAL CA . 26894 1 32 . 1 1 7 7 VAL CB C 13 31.808 0.1 . 1 . . . . 7 VAL CB . 26894 1 33 . 1 1 7 7 VAL N N 15 125.175 0.2 . 1 . . . . 7 VAL N . 26894 1 34 . 1 1 8 8 LEU H H 1 8.753 0.01 . 1 . . . . 8 LEU H . 26894 1 35 . 1 1 8 8 LEU C C 13 176.010 0.1 . 1 . . . . 8 LEU C . 26894 1 36 . 1 1 8 8 LEU CA C 13 53.915 0.1 . 1 . . . . 8 LEU CA . 26894 1 37 . 1 1 8 8 LEU CB C 13 43.077 0.1 . 1 . . . . 8 LEU CB . 26894 1 38 . 1 1 8 8 LEU N N 15 126.475 0.2 . 1 . . . . 8 LEU N . 26894 1 39 . 1 1 9 9 LYS H H 1 8.355 0.01 . 1 . . . . 9 LYS H . 26894 1 40 . 1 1 9 9 LYS C C 13 175.557 0.1 . 1 . . . . 9 LYS C . 26894 1 41 . 1 1 9 9 LYS CA C 13 55.314 0.1 . 1 . . . . 9 LYS CA . 26894 1 42 . 1 1 9 9 LYS CB C 13 36.469 0.1 . 1 . . . . 9 LYS CB . 26894 1 43 . 1 1 9 9 LYS N N 15 121.122 0.2 . 1 . . . . 9 LYS N . 26894 1 44 . 1 1 10 10 GLY H H 1 8.725 0.01 . 1 . . . . 10 GLY H . 26894 1 45 . 1 1 10 10 GLY C C 13 172.557 0.1 . 1 . . . . 10 GLY C . 26894 1 46 . 1 1 10 10 GLY CA C 13 45.468 0.1 . 1 . . . . 10 GLY CA . 26894 1 47 . 1 1 10 10 GLY N N 15 112.715 0.2 . 1 . . . . 10 GLY N . 26894 1 48 . 1 1 11 11 ASP H H 1 8.709 0.01 . 1 . . . . 11 ASP H . 26894 1 49 . 1 1 11 11 ASP C C 13 176.666 0.1 . 1 . . . . 11 ASP C . 26894 1 50 . 1 1 11 11 ASP CA C 13 54.683 0.1 . 1 . . . . 11 ASP CA . 26894 1 51 . 1 1 11 11 ASP CB C 13 40.939 0.1 . 1 . . . . 11 ASP CB . 26894 1 52 . 1 1 11 11 ASP N N 15 121.105 0.2 . 1 . . . . 11 ASP N . 26894 1 53 . 1 1 12 12 GLY H H 1 8.178 0.01 . 1 . . . . 12 GLY H . 26894 1 54 . 1 1 12 12 GLY C C 13 173.559 0.1 . 1 . . . . 12 GLY C . 26894 1 55 . 1 1 12 12 GLY CA C 13 44.473 0.1 . 1 . . . . 12 GLY CA . 26894 1 56 . 1 1 12 12 GLY N N 15 110.508 0.2 . 1 . . . . 12 GLY N . 26894 1 57 . 1 1 13 13 PRO C C 13 176.593 0.1 . 1 . . . . 13 PRO C . 26894 1 58 . 1 1 13 13 PRO CA C 13 63.432 0.1 . 1 . . . . 13 PRO CA . 26894 1 59 . 1 1 13 13 PRO CB C 13 32.591 0.1 . 1 . . . . 13 PRO CB . 26894 1 60 . 1 1 14 14 VAL H H 1 7.399 0.01 . 1 . . . . 14 VAL H . 26894 1 61 . 1 1 14 14 VAL C C 13 176.016 0.1 . 1 . . . . 14 VAL C . 26894 1 62 . 1 1 14 14 VAL CA C 13 63.156 0.1 . 1 . . . . 14 VAL CA . 26894 1 63 . 1 1 14 14 VAL CB C 13 30.696 0.1 . 1 . . . . 14 VAL CB . 26894 1 64 . 1 1 14 14 VAL N N 15 120.746 0.2 . 1 . . . . 14 VAL N . 26894 1 65 . 1 1 15 15 GLN H H 1 8.074 0.01 . 1 . . . . 15 GLN H . 26894 1 66 . 1 1 15 15 GLN C C 13 174.225 0.1 . 1 . . . . 15 GLN C . 26894 1 67 . 1 1 15 15 GLN CA C 13 54.114 0.1 . 1 . . . . 15 GLN CA . 26894 1 68 . 1 1 15 15 GLN CB C 13 32.484 0.1 . 1 . . . . 15 GLN CB . 26894 1 69 . 1 1 15 15 GLN N N 15 123.697 0.2 . 1 . . . . 15 GLN N . 26894 1 70 . 1 1 16 16 GLY H H 1 8.250 0.01 . 1 . . . . 16 GLY H . 26894 1 71 . 1 1 16 16 GLY C C 13 170.865 0.1 . 1 . . . . 16 GLY C . 26894 1 72 . 1 1 16 16 GLY CA C 13 46.705 0.1 . 1 . . . . 16 GLY CA . 26894 1 73 . 1 1 16 16 GLY N N 15 107.702 0.2 . 1 . . . . 16 GLY N . 26894 1 74 . 1 1 17 17 ILE H H 1 8.023 0.01 . 1 . . . . 17 ILE H . 26894 1 75 . 1 1 17 17 ILE C C 13 174.086 0.1 . 1 . . . . 17 ILE C . 26894 1 76 . 1 1 17 17 ILE CA C 13 61.163 0.1 . 1 . . . . 17 ILE CA . 26894 1 77 . 1 1 17 17 ILE CB C 13 40.768 0.1 . 1 . . . . 17 ILE CB . 26894 1 78 . 1 1 17 17 ILE N N 15 120.872 0.2 . 1 . . . . 17 ILE N . 26894 1 79 . 1 1 18 18 ILE H H 1 8.809 0.01 . 1 . . . . 18 ILE H . 26894 1 80 . 1 1 18 18 ILE C C 13 172.602 0.1 . 1 . . . . 18 ILE C . 26894 1 81 . 1 1 18 18 ILE CA C 13 56.942 0.1 . 1 . . . . 18 ILE CA . 26894 1 82 . 1 1 18 18 ILE CB C 13 37.482 0.1 . 1 . . . . 18 ILE CB . 26894 1 83 . 1 1 18 18 ILE N N 15 126.529 0.2 . 1 . . . . 18 ILE N . 26894 1 84 . 1 1 19 19 ASN H H 1 8.766 0.01 . 1 . . . . 19 ASN H . 26894 1 85 . 1 1 19 19 ASN C C 13 172.186 0.1 . 1 . . . . 19 ASN C . 26894 1 86 . 1 1 19 19 ASN CA C 13 52.337 0.1 . 1 . . . . 19 ASN CA . 26894 1 87 . 1 1 19 19 ASN CB C 13 40.340 0.1 . 1 . . . . 19 ASN CB . 26894 1 88 . 1 1 19 19 ASN N N 15 124.392 0.2 . 1 . . . . 19 ASN N . 26894 1 89 . 1 1 20 20 PHE H H 1 8.492 0.01 . 1 . . . . 20 PHE H . 26894 1 90 . 1 1 20 20 PHE C C 13 176.298 0.1 . 1 . . . . 20 PHE C . 26894 1 91 . 1 1 20 20 PHE CA C 13 55.309 0.1 . 1 . . . . 20 PHE CA . 26894 1 92 . 1 1 20 20 PHE CB C 13 43.225 0.1 . 1 . . . . 20 PHE CB . 26894 1 93 . 1 1 20 20 PHE N N 15 115.153 0.2 . 1 . . . . 20 PHE N . 26894 1 94 . 1 1 21 21 GLU H H 1 9.605 0.01 . 1 . . . . 21 GLU H . 26894 1 95 . 1 1 21 21 GLU C C 13 173.739 0.1 . 1 . . . . 21 GLU C . 26894 1 96 . 1 1 21 21 GLU CA C 13 56.087 0.1 . 1 . . . . 21 GLU CA . 26894 1 97 . 1 1 21 21 GLU CB C 13 34.487 0.1 . 1 . . . . 21 GLU CB . 26894 1 98 . 1 1 21 21 GLU N N 15 122.170 0.2 . 1 . . . . 21 GLU N . 26894 1 99 . 1 1 22 22 GLN H H 1 9.180 0.01 . 1 . . . . 22 GLN H . 26894 1 100 . 1 1 22 22 GLN C C 13 174.657 0.1 . 1 . . . . 22 GLN C . 26894 1 101 . 1 1 22 22 GLN CA C 13 54.488 0.1 . 1 . . . . 22 GLN CA . 26894 1 102 . 1 1 22 22 GLN CB C 13 32.627 0.1 . 1 . . . . 22 GLN CB . 26894 1 103 . 1 1 22 22 GLN N N 15 129.620 0.2 . 1 . . . . 22 GLN N . 26894 1 104 . 1 1 23 23 LYS H H 1 9.232 0.01 . 1 . . . . 23 LYS H . 26894 1 105 . 1 1 23 23 LYS C C 13 176.191 0.1 . 1 . . . . 23 LYS C . 26894 1 106 . 1 1 23 23 LYS CA C 13 59.619 0.1 . 1 . . . . 23 LYS CA . 26894 1 107 . 1 1 23 23 LYS CB C 13 33.117 0.1 . 1 . . . . 23 LYS CB . 26894 1 108 . 1 1 23 23 LYS N N 15 130.057 0.2 . 1 . . . . 23 LYS N . 26894 1 109 . 1 1 24 24 GLU H H 1 8.120 0.01 . 1 . . . . 24 GLU H . 26894 1 110 . 1 1 24 24 GLU C C 13 177.292 0.1 . 1 . . . . 24 GLU C . 26894 1 111 . 1 1 24 24 GLU CA C 13 54.347 0.1 . 1 . . . . 24 GLU CA . 26894 1 112 . 1 1 24 24 GLU CB C 13 32.349 0.1 . 1 . . . . 24 GLU CB . 26894 1 113 . 1 1 24 24 GLU N N 15 115.693 0.2 . 1 . . . . 24 GLU N . 26894 1 114 . 1 1 25 25 SER H H 1 8.848 0.01 . 1 . . . . 25 SER H . 26894 1 115 . 1 1 25 25 SER C C 13 174.571 0.1 . 1 . . . . 25 SER C . 26894 1 116 . 1 1 25 25 SER CA C 13 61.166 0.1 . 1 . . . . 25 SER CA . 26894 1 117 . 1 1 25 25 SER CB C 13 62.553 0.1 . 1 . . . . 25 SER CB . 26894 1 118 . 1 1 25 25 SER N N 15 118.437 0.2 . 1 . . . . 25 SER N . 26894 1 119 . 1 1 26 26 ASN H H 1 8.337 0.01 . 1 . . . . 26 ASN H . 26894 1 120 . 1 1 26 26 ASN C C 13 175.166 0.1 . 1 . . . . 26 ASN C . 26894 1 121 . 1 1 26 26 ASN CA C 13 52.966 0.1 . 1 . . . . 26 ASN CA . 26894 1 122 . 1 1 26 26 ASN CB C 13 38.114 0.1 . 1 . . . . 26 ASN CB . 26894 1 123 . 1 1 26 26 ASN N N 15 117.093 0.2 . 1 . . . . 26 ASN N . 26894 1 124 . 1 1 27 27 GLY H H 1 7.945 0.01 . 1 . . . . 27 GLY H . 26894 1 125 . 1 1 27 27 GLY C C 13 172.059 0.1 . 1 . . . . 27 GLY C . 26894 1 126 . 1 1 27 27 GLY CA C 13 44.654 0.1 . 1 . . . . 27 GLY CA . 26894 1 127 . 1 1 27 27 GLY N N 15 108.097 0.2 . 1 . . . . 27 GLY N . 26894 1 128 . 1 1 28 28 PRO C C 13 176.213 0.1 . 1 . . . . 28 PRO C . 26894 1 129 . 1 1 28 28 PRO CA C 13 63.019 0.1 . 1 . . . . 28 PRO CA . 26894 1 130 . 1 1 28 28 PRO CB C 13 32.845 0.1 . 1 . . . . 28 PRO CB . 26894 1 131 . 1 1 29 29 VAL H H 1 8.797 0.01 . 1 . . . . 29 VAL H . 26894 1 132 . 1 1 29 29 VAL C C 13 175.183 0.1 . 1 . . . . 29 VAL C . 26894 1 133 . 1 1 29 29 VAL CA C 13 61.165 0.1 . 1 . . . . 29 VAL CA . 26894 1 134 . 1 1 29 29 VAL CB C 13 33.280 0.1 . 1 . . . . 29 VAL CB . 26894 1 135 . 1 1 29 29 VAL N N 15 121.466 0.2 . 1 . . . . 29 VAL N . 26894 1 136 . 1 1 30 30 LYS H H 1 9.208 0.01 . 1 . . . . 30 LYS H . 26894 1 137 . 1 1 30 30 LYS C C 13 175.225 0.1 . 1 . . . . 30 LYS C . 26894 1 138 . 1 1 30 30 LYS CA C 13 55.876 0.1 . 1 . . . . 30 LYS CA . 26894 1 139 . 1 1 30 30 LYS CB C 13 34.125 0.1 . 1 . . . . 30 LYS CB . 26894 1 140 . 1 1 30 30 LYS N N 15 128.827 0.2 . 1 . . . . 30 LYS N . 26894 1 141 . 1 1 31 31 VAL H H 1 9.243 0.01 . 1 . . . . 31 VAL H . 26894 1 142 . 1 1 31 31 VAL C C 13 175.431 0.1 . 1 . . . . 31 VAL C . 26894 1 143 . 1 1 31 31 VAL CA C 13 60.401 0.1 . 1 . . . . 31 VAL CA . 26894 1 144 . 1 1 31 31 VAL CB C 13 33.785 0.1 . 1 . . . . 31 VAL CB . 26894 1 145 . 1 1 31 31 VAL N N 15 127.058 0.2 . 1 . . . . 31 VAL N . 26894 1 146 . 1 1 32 32 TRP H H 1 9.019 0.01 . 1 . . . . 32 TRP H . 26894 1 147 . 1 1 32 32 TRP C C 13 173.426 0.1 . 1 . . . . 32 TRP C . 26894 1 148 . 1 1 32 32 TRP CA C 13 56.126 0.1 . 1 . . . . 32 TRP CA . 26894 1 149 . 1 1 32 32 TRP CB C 13 32.330 0.1 . 1 . . . . 32 TRP CB . 26894 1 150 . 1 1 32 32 TRP N N 15 125.576 0.2 . 1 . . . . 32 TRP N . 26894 1 151 . 1 1 33 33 GLY H H 1 8.469 0.01 . 1 . . . . 33 GLY H . 26894 1 152 . 1 1 33 33 GLY C C 13 171.413 0.1 . 1 . . . . 33 GLY C . 26894 1 153 . 1 1 33 33 GLY CA C 13 44.804 0.1 . 1 . . . . 33 GLY CA . 26894 1 154 . 1 1 33 33 GLY N N 15 108.477 0.2 . 1 . . . . 33 GLY N . 26894 1 155 . 1 1 34 34 SER H H 1 7.848 0.01 . 1 . . . . 34 SER H . 26894 1 156 . 1 1 34 34 SER C C 13 172.761 0.1 . 1 . . . . 34 SER C . 26894 1 157 . 1 1 34 34 SER CA C 13 57.032 0.1 . 1 . . . . 34 SER CA . 26894 1 158 . 1 1 34 34 SER CB C 13 65.307 0.1 . 1 . . . . 34 SER CB . 26894 1 159 . 1 1 34 34 SER N N 15 114.123 0.2 . 1 . . . . 34 SER N . 26894 1 160 . 1 1 35 35 ILE H H 1 8.677 0.01 . 1 . . . . 35 ILE H . 26894 1 161 . 1 1 35 35 ILE C C 13 173.138 0.1 . 1 . . . . 35 ILE C . 26894 1 162 . 1 1 35 35 ILE CA C 13 60.208 0.1 . 1 . . . . 35 ILE CA . 26894 1 163 . 1 1 35 35 ILE CB C 13 41.300 0.1 . 1 . . . . 35 ILE CB . 26894 1 164 . 1 1 35 35 ILE N N 15 123.728 0.2 . 1 . . . . 35 ILE N . 26894 1 165 . 1 1 36 36 LYS H H 1 9.057 0.01 . 1 . . . . 36 LYS H . 26894 1 166 . 1 1 36 36 LYS C C 13 175.561 0.1 . 1 . . . . 36 LYS C . 26894 1 167 . 1 1 36 36 LYS CA C 13 54.506 0.1 . 1 . . . . 36 LYS CA . 26894 1 168 . 1 1 36 36 LYS CB C 13 35.258 0.1 . 1 . . . . 36 LYS CB . 26894 1 169 . 1 1 36 36 LYS N N 15 124.390 0.2 . 1 . . . . 36 LYS N . 26894 1 170 . 1 1 37 37 GLY H H 1 8.293 0.01 . 1 . . . . 37 GLY H . 26894 1 171 . 1 1 37 37 GLY C C 13 174.724 0.1 . 1 . . . . 37 GLY C . 26894 1 172 . 1 1 37 37 GLY CA C 13 45.740 0.1 . 1 . . . . 37 GLY CA . 26894 1 173 . 1 1 37 37 GLY N N 15 106.373 0.2 . 1 . . . . 37 GLY N . 26894 1 174 . 1 1 38 38 LEU H H 1 8.305 0.01 . 1 . . . . 38 LEU H . 26894 1 175 . 1 1 38 38 LEU C C 13 177.057 0.1 . 1 . . . . 38 LEU C . 26894 1 176 . 1 1 38 38 LEU CA C 13 53.583 0.1 . 1 . . . . 38 LEU CA . 26894 1 177 . 1 1 38 38 LEU CB C 13 43.978 0.1 . 1 . . . . 38 LEU CB . 26894 1 178 . 1 1 38 38 LEU N N 15 120.544 0.2 . 1 . . . . 38 LEU N . 26894 1 179 . 1 1 39 39 THR H H 1 8.071 0.01 . 1 . . . . 39 THR H . 26894 1 180 . 1 1 39 39 THR C C 13 175.873 0.1 . 1 . . . . 39 THR C . 26894 1 181 . 1 1 39 39 THR CA C 13 61.306 0.1 . 1 . . . . 39 THR CA . 26894 1 182 . 1 1 39 39 THR CB C 13 69.513 0.1 . 1 . . . . 39 THR CB . 26894 1 183 . 1 1 39 39 THR N N 15 110.691 0.2 . 1 . . . . 39 THR N . 26894 1 184 . 1 1 40 40 GLU H H 1 8.762 0.01 . 1 . . . . 40 GLU H . 26894 1 185 . 1 1 40 40 GLU C C 13 176.070 0.1 . 1 . . . . 40 GLU C . 26894 1 186 . 1 1 40 40 GLU CA C 13 57.607 0.1 . 1 . . . . 40 GLU CA . 26894 1 187 . 1 1 40 40 GLU CB C 13 30.250 0.1 . 1 . . . . 40 GLU CB . 26894 1 188 . 1 1 40 40 GLU N N 15 126.162 0.2 . 1 . . . . 40 GLU N . 26894 1 189 . 1 1 41 41 GLY H H 1 8.671 0.01 . 1 . . . . 41 GLY H . 26894 1 190 . 1 1 41 41 GLY C C 13 173.042 0.1 . 1 . . . . 41 GLY C . 26894 1 191 . 1 1 41 41 GLY CA C 13 43.417 0.1 . 1 . . . . 41 GLY CA . 26894 1 192 . 1 1 41 41 GLY N N 15 113.501 0.2 . 1 . . . . 41 GLY N . 26894 1 193 . 1 1 42 42 LEU H H 1 8.220 0.01 . 1 . . . . 42 LEU H . 26894 1 194 . 1 1 42 42 LEU C C 13 177.450 0.1 . 1 . . . . 42 LEU C . 26894 1 195 . 1 1 42 42 LEU CA C 13 55.258 0.1 . 1 . . . . 42 LEU CA . 26894 1 196 . 1 1 42 42 LEU CB C 13 44.350 0.1 . 1 . . . . 42 LEU CB . 26894 1 197 . 1 1 42 42 LEU N N 15 120.363 0.2 . 1 . . . . 42 LEU N . 26894 1 198 . 1 1 43 43 HIS H H 1 8.807 0.01 . 1 . . . . 43 HIS H . 26894 1 199 . 1 1 43 43 HIS C C 13 173.784 0.1 . 1 . . . . 43 HIS C . 26894 1 200 . 1 1 43 43 HIS CA C 13 54.548 0.1 . 1 . . . . 43 HIS CA . 26894 1 201 . 1 1 43 43 HIS CB C 13 31.247 0.1 . 1 . . . . 43 HIS CB . 26894 1 202 . 1 1 43 43 HIS N N 15 116.883 0.2 . 1 . . . . 43 HIS N . 26894 1 203 . 1 1 44 44 GLY H H 1 8.705 0.01 . 1 . . . . 44 GLY H . 26894 1 204 . 1 1 44 44 GLY C C 13 172.343 0.1 . 1 . . . . 44 GLY C . 26894 1 205 . 1 1 44 44 GLY CA C 13 46.373 0.1 . 1 . . . . 44 GLY CA . 26894 1 206 . 1 1 44 44 GLY N N 15 112.443 0.2 . 1 . . . . 44 GLY N . 26894 1 207 . 1 1 45 45 PHE H H 1 8.635 0.01 . 1 . . . . 45 PHE H . 26894 1 208 . 1 1 45 45 PHE C C 13 173.220 0.1 . 1 . . . . 45 PHE C . 26894 1 209 . 1 1 45 45 PHE CA C 13 55.464 0.1 . 1 . . . . 45 PHE CA . 26894 1 210 . 1 1 45 45 PHE CB C 13 42.406 0.1 . 1 . . . . 45 PHE CB . 26894 1 211 . 1 1 45 45 PHE N N 15 126.022 0.2 . 1 . . . . 45 PHE N . 26894 1 212 . 1 1 46 46 TRP H H 1 8.678 0.01 . 1 . . . . 46 TRP H . 26894 1 213 . 1 1 46 46 TRP C C 13 173.797 0.1 . 1 . . . . 46 TRP C . 26894 1 214 . 1 1 46 46 TRP CA C 13 56.169 0.1 . 1 . . . . 46 TRP CA . 26894 1 215 . 1 1 46 46 TRP CB C 13 32.569 0.1 . 1 . . . . 46 TRP CB . 26894 1 216 . 1 1 46 46 TRP N N 15 122.873 0.2 . 1 . . . . 46 TRP N . 26894 1 217 . 1 1 47 47 VAL H H 1 8.937 0.01 . 1 . . . . 47 VAL H . 26894 1 218 . 1 1 47 47 VAL C C 13 175.631 0.1 . 1 . . . . 47 VAL C . 26894 1 219 . 1 1 47 47 VAL CA C 13 61.185 0.1 . 1 . . . . 47 VAL CA . 26894 1 220 . 1 1 47 47 VAL CB C 13 32.330 0.1 . 1 . . . . 47 VAL CB . 26894 1 221 . 1 1 47 47 VAL N N 15 122.315 0.2 . 1 . . . . 47 VAL N . 26894 1 222 . 1 1 48 48 HIS H H 1 8.844 0.01 . 1 . . . . 48 HIS H . 26894 1 223 . 1 1 48 48 HIS C C 13 175.619 0.1 . 1 . . . . 48 HIS C . 26894 1 224 . 1 1 48 48 HIS CA C 13 58.029 0.1 . 1 . . . . 48 HIS CA . 26894 1 225 . 1 1 48 48 HIS CB C 13 29.736 0.1 . 1 . . . . 48 HIS CB . 26894 1 226 . 1 1 48 48 HIS N N 15 126.930 0.2 . 1 . . . . 48 HIS N . 26894 1 227 . 1 1 49 49 GLY H H 1 8.063 0.01 . 1 . . . . 49 GLY H . 26894 1 228 . 1 1 49 49 GLY C C 13 173.258 0.1 . 1 . . . . 49 GLY C . 26894 1 229 . 1 1 49 49 GLY CA C 13 44.684 0.1 . 1 . . . . 49 GLY CA . 26894 1 230 . 1 1 49 49 GLY N N 15 114.977 0.2 . 1 . . . . 49 GLY N . 26894 1 231 . 1 1 50 50 ALA H H 1 8.060 0.01 . 1 . . . . 50 ALA H . 26894 1 232 . 1 1 50 50 ALA C C 13 178.476 0.1 . 1 . . . . 50 ALA C . 26894 1 233 . 1 1 50 50 ALA CA C 13 52.611 0.1 . 1 . . . . 50 ALA CA . 26894 1 234 . 1 1 50 50 ALA CB C 13 19.302 0.1 . 1 . . . . 50 ALA CB . 26894 1 235 . 1 1 50 50 ALA N N 15 122.889 0.2 . 1 . . . . 50 ALA N . 26894 1 236 . 1 1 51 51 GLY H H 1 8.628 0.01 . 1 . . . . 51 GLY H . 26894 1 237 . 1 1 51 51 GLY C C 13 174.761 0.1 . 1 . . . . 51 GLY C . 26894 1 238 . 1 1 51 51 GLY CA C 13 46.252 0.1 . 1 . . . . 51 GLY CA . 26894 1 239 . 1 1 51 51 GLY N N 15 109.906 0.2 . 1 . . . . 51 GLY N . 26894 1 240 . 1 1 52 52 GLY H H 1 7.842 0.01 . 1 . . . . 52 GLY H . 26894 1 241 . 1 1 52 52 GLY C C 13 173.461 0.1 . 1 . . . . 52 GLY C . 26894 1 242 . 1 1 52 52 GLY CA C 13 45.498 0.1 . 1 . . . . 52 GLY CA . 26894 1 243 . 1 1 52 52 GLY N N 15 106.834 0.2 . 1 . . . . 52 GLY N . 26894 1 244 . 1 1 53 53 ASP H H 1 8.026 0.01 . 1 . . . . 53 ASP H . 26894 1 245 . 1 1 53 53 ASP C C 13 176.624 0.1 . 1 . . . . 53 ASP C . 26894 1 246 . 1 1 53 53 ASP CA C 13 54.790 0.1 . 1 . . . . 53 ASP CA . 26894 1 247 . 1 1 53 53 ASP CB C 13 40.838 0.1 . 1 . . . . 53 ASP CB . 26894 1 248 . 1 1 53 53 ASP N N 15 120.545 0.2 . 1 . . . . 53 ASP N . 26894 1 249 . 1 1 54 54 LEU H H 1 8.315 0.01 . 1 . . . . 54 LEU H . 26894 1 250 . 1 1 54 54 LEU C C 13 176.699 0.1 . 1 . . . . 54 LEU C . 26894 1 251 . 1 1 54 54 LEU CA C 13 54.910 0.1 . 1 . . . . 54 LEU CA . 26894 1 252 . 1 1 54 54 LEU CB C 13 42.071 0.1 . 1 . . . . 54 LEU CB . 26894 1 253 . 1 1 54 54 LEU N N 15 127.187 0.2 . 1 . . . . 54 LEU N . 26894 1 254 . 1 1 55 55 GLY H H 1 8.384 0.01 . 1 . . . . 55 GLY H . 26894 1 255 . 1 1 55 55 GLY C C 13 172.541 0.1 . 1 . . . . 55 GLY C . 26894 1 256 . 1 1 55 55 GLY CA C 13 45.016 0.1 . 1 . . . . 55 GLY CA . 26894 1 257 . 1 1 55 55 GLY N N 15 108.051 0.2 . 1 . . . . 55 GLY N . 26894 1 258 . 1 1 56 56 ASN H H 1 8.399 0.01 . 1 . . . . 56 ASN H . 26894 1 259 . 1 1 56 56 ASN C C 13 176.500 0.1 . 1 . . . . 56 ASN C . 26894 1 260 . 1 1 56 56 ASN CA C 13 52.520 0.1 . 1 . . . . 56 ASN CA . 26894 1 261 . 1 1 56 56 ASN CB C 13 41.903 0.1 . 1 . . . . 56 ASN CB . 26894 1 262 . 1 1 56 56 ASN N N 15 117.786 0.2 . 1 . . . . 56 ASN N . 26894 1 263 . 1 1 57 57 VAL H H 1 9.014 0.01 . 1 . . . . 57 VAL H . 26894 1 264 . 1 1 57 57 VAL C C 13 174.591 0.1 . 1 . . . . 57 VAL C . 26894 1 265 . 1 1 57 57 VAL CA C 13 59.231 0.1 . 1 . . . . 57 VAL CA . 26894 1 266 . 1 1 57 57 VAL CB C 13 32.814 0.1 . 1 . . . . 57 VAL CB . 26894 1 267 . 1 1 57 57 VAL N N 15 115.188 0.2 . 1 . . . . 57 VAL N . 26894 1 268 . 1 1 58 58 THR H H 1 8.632 0.01 . 1 . . . . 58 THR H . 26894 1 269 . 1 1 58 58 THR C C 13 173.633 0.1 . 1 . . . . 58 THR C . 26894 1 270 . 1 1 58 58 THR CA C 13 61.558 0.1 . 1 . . . . 58 THR CA . 26894 1 271 . 1 1 58 58 THR CB C 13 69.724 0.1 . 1 . . . . 58 THR CB . 26894 1 272 . 1 1 58 58 THR N N 15 118.935 0.2 . 1 . . . . 58 THR N . 26894 1 273 . 1 1 59 59 ALA H H 1 9.208 0.01 . 1 . . . . 59 ALA H . 26894 1 274 . 1 1 59 59 ALA C C 13 177.606 0.1 . 1 . . . . 59 ALA C . 26894 1 275 . 1 1 59 59 ALA CA C 13 49.695 0.1 . 1 . . . . 59 ALA CA . 26894 1 276 . 1 1 59 59 ALA CB C 13 21.295 0.1 . 1 . . . . 59 ALA CB . 26894 1 277 . 1 1 59 59 ALA N N 15 129.231 0.2 . 1 . . . . 59 ALA N . 26894 1 278 . 1 1 60 60 ASP H H 1 8.440 0.01 . 1 . . . . 60 ASP H . 26894 1 279 . 1 1 60 60 ASP C C 13 177.115 0.1 . 1 . . . . 60 ASP C . 26894 1 280 . 1 1 60 60 ASP CA C 13 52.496 0.1 . 1 . . . . 60 ASP CA . 26894 1 281 . 1 1 60 60 ASP CB C 13 41.311 0.1 . 1 . . . . 60 ASP CB . 26894 1 282 . 1 1 60 60 ASP N N 15 124.526 0.2 . 1 . . . . 60 ASP N . 26894 1 283 . 1 1 61 61 LYS H H 1 8.256 0.01 . 1 . . . . 61 LYS H . 26894 1 284 . 1 1 61 61 LYS C C 13 177.193 0.1 . 1 . . . . 61 LYS C . 26894 1 285 . 1 1 61 61 LYS CA C 13 58.619 0.1 . 1 . . . . 61 LYS CA . 26894 1 286 . 1 1 61 61 LYS CB C 13 31.866 0.1 . 1 . . . . 61 LYS CB . 26894 1 287 . 1 1 61 61 LYS N N 15 115.724 0.2 . 1 . . . . 61 LYS N . 26894 1 288 . 1 1 62 62 ASP H H 1 8.119 0.01 . 1 . . . . 62 ASP H . 26894 1 289 . 1 1 62 62 ASP C C 13 176.301 0.1 . 1 . . . . 62 ASP C . 26894 1 290 . 1 1 62 62 ASP CA C 13 54.287 0.1 . 1 . . . . 62 ASP CA . 26894 1 291 . 1 1 62 62 ASP CB C 13 41.246 0.1 . 1 . . . . 62 ASP CB . 26894 1 292 . 1 1 62 62 ASP N N 15 119.258 0.2 . 1 . . . . 62 ASP N . 26894 1 293 . 1 1 63 63 GLY H H 1 8.416 0.01 . 1 . . . . 63 GLY H . 26894 1 294 . 1 1 63 63 GLY C C 13 172.907 0.1 . 1 . . . . 63 GLY C . 26894 1 295 . 1 1 63 63 GLY CA C 13 46.976 0.1 . 1 . . . . 63 GLY CA . 26894 1 296 . 1 1 63 63 GLY N N 15 111.221 0.2 . 1 . . . . 63 GLY N . 26894 1 297 . 1 1 64 64 VAL H H 1 7.876 0.01 . 1 . . . . 64 VAL H . 26894 1 298 . 1 1 64 64 VAL C C 13 176.472 0.1 . 1 . . . . 64 VAL C . 26894 1 299 . 1 1 64 64 VAL CA C 13 61.577 0.1 . 1 . . . . 64 VAL CA . 26894 1 300 . 1 1 64 64 VAL CB C 13 32.945 0.1 . 1 . . . . 64 VAL CB . 26894 1 301 . 1 1 64 64 VAL N N 15 119.298 0.2 . 1 . . . . 64 VAL N . 26894 1 302 . 1 1 65 65 ALA H H 1 9.563 0.01 . 1 . . . . 65 ALA H . 26894 1 303 . 1 1 65 65 ALA C C 13 174.901 0.1 . 1 . . . . 65 ALA C . 26894 1 304 . 1 1 65 65 ALA CA C 13 50.235 0.1 . 1 . . . . 65 ALA CA . 26894 1 305 . 1 1 65 65 ALA CB C 13 21.392 0.1 . 1 . . . . 65 ALA CB . 26894 1 306 . 1 1 65 65 ALA N N 15 131.226 0.2 . 1 . . . . 65 ALA N . 26894 1 307 . 1 1 66 66 ASP H H 1 8.652 0.01 . 1 . . . . 66 ASP H . 26894 1 308 . 1 1 66 66 ASP C C 13 175.434 0.1 . 1 . . . . 66 ASP C . 26894 1 309 . 1 1 66 66 ASP CA C 13 53.914 0.1 . 1 . . . . 66 ASP CA . 26894 1 310 . 1 1 66 66 ASP CB C 13 41.650 0.1 . 1 . . . . 66 ASP CB . 26894 1 311 . 1 1 66 66 ASP N N 15 124.735 0.2 . 1 . . . . 66 ASP N . 26894 1 312 . 1 1 67 67 VAL H H 1 8.626 0.01 . 1 . . . . 67 VAL H . 26894 1 313 . 1 1 67 67 VAL C C 13 176.562 0.1 . 1 . . . . 67 VAL C . 26894 1 314 . 1 1 67 67 VAL CA C 13 61.789 0.1 . 1 . . . . 67 VAL CA . 26894 1 315 . 1 1 67 67 VAL CB C 13 33.934 0.1 . 1 . . . . 67 VAL CB . 26894 1 316 . 1 1 67 67 VAL N N 15 124.563 0.2 . 1 . . . . 67 VAL N . 26894 1 317 . 1 1 68 68 SER H H 1 8.826 0.01 . 1 . . . . 68 SER H . 26894 1 318 . 1 1 68 68 SER C C 13 173.157 0.1 . 1 . . . . 68 SER C . 26894 1 319 . 1 1 68 68 SER CA C 13 58.229 0.1 . 1 . . . . 68 SER CA . 26894 1 320 . 1 1 68 68 SER CB C 13 62.750 0.1 . 1 . . . . 68 SER CB . 26894 1 321 . 1 1 68 68 SER N N 15 123.414 0.2 . 1 . . . . 68 SER N . 26894 1 322 . 1 1 69 69 ILE H H 1 9.415 0.01 . 1 . . . . 69 ILE H . 26894 1 323 . 1 1 69 69 ILE C C 13 174.543 0.1 . 1 . . . . 69 ILE C . 26894 1 324 . 1 1 69 69 ILE CA C 13 60.310 0.1 . 1 . . . . 69 ILE CA . 26894 1 325 . 1 1 69 69 ILE CB C 13 44.162 0.1 . 1 . . . . 69 ILE CB . 26894 1 326 . 1 1 69 69 ILE N N 15 126.185 0.2 . 1 . . . . 69 ILE N . 26894 1 327 . 1 1 70 70 GLU H H 1 8.634 0.01 . 1 . . . . 70 GLU H . 26894 1 328 . 1 1 70 70 GLU C C 13 175.047 0.1 . 1 . . . . 70 GLU C . 26894 1 329 . 1 1 70 70 GLU CA C 13 55.665 0.1 . 1 . . . . 70 GLU CA . 26894 1 330 . 1 1 70 70 GLU CB C 13 31.993 0.1 . 1 . . . . 70 GLU CB . 26894 1 331 . 1 1 70 70 GLU N N 15 124.453 0.2 . 1 . . . . 70 GLU N . 26894 1 332 . 1 1 71 71 ASP H H 1 9.177 0.01 . 1 . . . . 71 ASP H . 26894 1 333 . 1 1 71 71 ASP C C 13 175.016 0.1 . 1 . . . . 71 ASP C . 26894 1 334 . 1 1 71 71 ASP CA C 13 53.281 0.1 . 1 . . . . 71 ASP CA . 26894 1 335 . 1 1 71 71 ASP CB C 13 43.938 0.1 . 1 . . . . 71 ASP CB . 26894 1 336 . 1 1 71 71 ASP N N 15 125.111 0.2 . 1 . . . . 71 ASP N . 26894 1 337 . 1 1 72 72 SER H H 1 9.055 0.01 . 1 . . . . 72 SER H . 26894 1 338 . 1 1 72 72 SER C C 13 174.024 0.1 . 1 . . . . 72 SER C . 26894 1 339 . 1 1 72 72 SER CA C 13 58.881 0.1 . 1 . . . . 72 SER CA . 26894 1 340 . 1 1 72 72 SER CB C 13 64.009 0.1 . 1 . . . . 72 SER CB . 26894 1 341 . 1 1 72 72 SER N N 15 119.991 0.2 . 1 . . . . 72 SER N . 26894 1 342 . 1 1 73 73 VAL H H 1 8.504 0.01 . 1 . . . . 73 VAL H . 26894 1 343 . 1 1 73 73 VAL C C 13 177.345 0.1 . 1 . . . . 73 VAL C . 26894 1 344 . 1 1 73 73 VAL CA C 13 63.719 0.1 . 1 . . . . 73 VAL CA . 26894 1 345 . 1 1 73 73 VAL CB C 13 32.095 0.1 . 1 . . . . 73 VAL CB . 26894 1 346 . 1 1 73 73 VAL N N 15 120.650 0.2 . 1 . . . . 73 VAL N . 26894 1 347 . 1 1 74 74 ILE H H 1 7.328 0.01 . 1 . . . . 74 ILE H . 26894 1 348 . 1 1 74 74 ILE C C 13 172.959 0.1 . 1 . . . . 74 ILE C . 26894 1 349 . 1 1 74 74 ILE CA C 13 60.793 0.1 . 1 . . . . 74 ILE CA . 26894 1 350 . 1 1 74 74 ILE CB C 13 40.135 0.1 . 1 . . . . 74 ILE CB . 26894 1 351 . 1 1 74 74 ILE N N 15 112.298 0.2 . 1 . . . . 74 ILE N . 26894 1 352 . 1 1 75 75 SER H H 1 7.496 0.01 . 1 . . . . 75 SER H . 26894 1 353 . 1 1 75 75 SER C C 13 173.471 0.1 . 1 . . . . 75 SER C . 26894 1 354 . 1 1 75 75 SER CA C 13 56.180 0.1 . 1 . . . . 75 SER CA . 26894 1 355 . 1 1 75 75 SER CB C 13 65.274 0.1 . 1 . . . . 75 SER CB . 26894 1 356 . 1 1 75 75 SER N N 15 108.974 0.2 . 1 . . . . 75 SER N . 26894 1 357 . 1 1 76 76 LEU H H 1 8.344 0.01 . 1 . . . . 76 LEU H . 26894 1 358 . 1 1 76 76 LEU C C 13 175.179 0.1 . 1 . . . . 76 LEU C . 26894 1 359 . 1 1 76 76 LEU CA C 13 54.277 0.1 . 1 . . . . 76 LEU CA . 26894 1 360 . 1 1 76 76 LEU CB C 13 40.839 0.1 . 1 . . . . 76 LEU CB . 26894 1 361 . 1 1 76 76 LEU N N 15 122.032 0.2 . 1 . . . . 76 LEU N . 26894 1 362 . 1 1 77 77 SER H H 1 8.240 0.01 . 1 . . . . 77 SER H . 26894 1 363 . 1 1 77 77 SER C C 13 173.855 0.1 . 1 . . . . 77 SER C . 26894 1 364 . 1 1 77 77 SER CA C 13 57.467 0.1 . 1 . . . . 77 SER CA . 26894 1 365 . 1 1 77 77 SER CB C 13 65.486 0.1 . 1 . . . . 77 SER CB . 26894 1 366 . 1 1 77 77 SER N N 15 112.512 0.2 . 1 . . . . 77 SER N . 26894 1 367 . 1 1 78 78 GLY H H 1 8.656 0.01 . 1 . . . . 78 GLY H . 26894 1 368 . 1 1 78 78 GLY C C 13 175.598 0.1 . 1 . . . . 78 GLY C . 26894 1 369 . 1 1 78 78 GLY CA C 13 45.089 0.1 . 1 . . . . 78 GLY CA . 26894 1 370 . 1 1 78 78 GLY N N 15 108.142 0.2 . 1 . . . . 78 GLY N . 26894 1 371 . 1 1 79 79 ASP H H 1 8.661 0.01 . 1 . . . . 79 ASP H . 26894 1 372 . 1 1 79 79 ASP C C 13 177.273 0.1 . 1 . . . . 79 ASP C . 26894 1 373 . 1 1 79 79 ASP CA C 13 56.445 0.1 . 1 . . . . 79 ASP CA . 26894 1 374 . 1 1 79 79 ASP CB C 13 40.284 0.1 . 1 . . . . 79 ASP CB . 26894 1 375 . 1 1 79 79 ASP N N 15 119.941 0.2 . 1 . . . . 79 ASP N . 26894 1 376 . 1 1 80 80 HIS H H 1 8.933 0.01 . 1 . . . . 80 HIS H . 26894 1 377 . 1 1 80 80 HIS C C 13 173.912 0.1 . 1 . . . . 80 HIS C . 26894 1 378 . 1 1 80 80 HIS CA C 13 53.727 0.1 . 1 . . . . 80 HIS CA . 26894 1 379 . 1 1 80 80 HIS CB C 13 27.573 0.1 . 1 . . . . 80 HIS CB . 26894 1 380 . 1 1 80 80 HIS N N 15 116.481 0.2 . 1 . . . . 80 HIS N . 26894 1 381 . 1 1 81 81 SER H H 1 7.093 0.01 . 1 . . . . 81 SER H . 26894 1 382 . 1 1 81 81 SER C C 13 176.965 0.1 . 1 . . . . 81 SER C . 26894 1 383 . 1 1 81 81 SER CA C 13 57.713 0.1 . 1 . . . . 81 SER CA . 26894 1 384 . 1 1 81 81 SER CB C 13 64.012 0.1 . 1 . . . . 81 SER CB . 26894 1 385 . 1 1 81 81 SER N N 15 113.218 0.2 . 1 . . . . 81 SER N . 26894 1 386 . 1 1 82 82 ILE H H 1 7.929 0.01 . 1 . . . . 82 ILE H . 26894 1 387 . 1 1 82 82 ILE C C 13 175.403 0.1 . 1 . . . . 82 ILE C . 26894 1 388 . 1 1 82 82 ILE CA C 13 61.638 0.1 . 1 . . . . 82 ILE CA . 26894 1 389 . 1 1 82 82 ILE CB C 13 37.144 0.1 . 1 . . . . 82 ILE CB . 26894 1 390 . 1 1 82 82 ILE N N 15 116.645 0.2 . 1 . . . . 82 ILE N . 26894 1 391 . 1 1 83 83 ILE H H 1 7.880 0.01 . 1 . . . . 83 ILE H . 26894 1 392 . 1 1 83 83 ILE C C 13 177.546 0.1 . 1 . . . . 83 ILE C . 26894 1 393 . 1 1 83 83 ILE CA C 13 62.499 0.1 . 1 . . . . 83 ILE CA . 26894 1 394 . 1 1 83 83 ILE CB C 13 34.700 0.1 . 1 . . . . 83 ILE CB . 26894 1 395 . 1 1 83 83 ILE N N 15 121.951 0.2 . 1 . . . . 83 ILE N . 26894 1 396 . 1 1 84 84 GLY H H 1 9.065 0.01 . 1 . . . . 84 GLY H . 26894 1 397 . 1 1 84 84 GLY C C 13 174.835 0.1 . 1 . . . . 84 GLY C . 26894 1 398 . 1 1 84 84 GLY CA C 13 44.985 0.1 . 1 . . . . 84 GLY CA . 26894 1 399 . 1 1 84 84 GLY N N 15 116.673 0.2 . 1 . . . . 84 GLY N . 26894 1 400 . 1 1 85 85 ARG H H 1 7.952 0.01 . 1 . . . . 85 ARG H . 26894 1 401 . 1 1 85 85 ARG C C 13 174.539 0.1 . 1 . . . . 85 ARG C . 26894 1 402 . 1 1 85 85 ARG CA C 13 54.961 0.1 . 1 . . . . 85 ARG CA . 26894 1 403 . 1 1 85 85 ARG CB C 13 31.250 0.1 . 1 . . . . 85 ARG CB . 26894 1 404 . 1 1 85 85 ARG N N 15 119.680 0.2 . 1 . . . . 85 ARG N . 26894 1 405 . 1 1 86 86 THR H H 1 8.639 0.01 . 1 . . . . 86 THR H . 26894 1 406 . 1 1 86 86 THR C C 13 172.395 0.1 . 1 . . . . 86 THR C . 26894 1 407 . 1 1 86 86 THR CA C 13 63.064 0.1 . 1 . . . . 86 THR CA . 26894 1 408 . 1 1 86 86 THR CB C 13 69.985 0.1 . 1 . . . . 86 THR CB . 26894 1 409 . 1 1 86 86 THR N N 15 116.044 0.2 . 1 . . . . 86 THR N . 26894 1 410 . 1 1 87 87 LEU H H 1 9.080 0.01 . 1 . . . . 87 LEU H . 26894 1 411 . 1 1 87 87 LEU C C 13 174.571 0.1 . 1 . . . . 87 LEU C . 26894 1 412 . 1 1 87 87 LEU CA C 13 53.689 0.1 . 1 . . . . 87 LEU CA . 26894 1 413 . 1 1 87 87 LEU CB C 13 44.137 0.1 . 1 . . . . 87 LEU CB . 26894 1 414 . 1 1 87 87 LEU N N 15 130.468 0.2 . 1 . . . . 87 LEU N . 26894 1 415 . 1 1 88 88 VAL H H 1 9.098 0.01 . 1 . . . . 88 VAL H . 26894 1 416 . 1 1 88 88 VAL C C 13 174.243 0.1 . 1 . . . . 88 VAL C . 26894 1 417 . 1 1 88 88 VAL CA C 13 60.715 0.1 . 1 . . . . 88 VAL CA . 26894 1 418 . 1 1 88 88 VAL CB C 13 35.593 0.1 . 1 . . . . 88 VAL CB . 26894 1 419 . 1 1 88 88 VAL N N 15 123.150 0.2 . 1 . . . . 88 VAL N . 26894 1 420 . 1 1 89 89 VAL H H 1 8.057 0.01 . 1 . . . . 89 VAL H . 26894 1 421 . 1 1 89 89 VAL C C 13 175.037 0.1 . 1 . . . . 89 VAL C . 26894 1 422 . 1 1 89 89 VAL CA C 13 59.526 0.1 . 1 . . . . 89 VAL CA . 26894 1 423 . 1 1 89 89 VAL CB C 13 34.487 0.1 . 1 . . . . 89 VAL CB . 26894 1 424 . 1 1 89 89 VAL N N 15 121.177 0.2 . 1 . . . . 89 VAL N . 26894 1 425 . 1 1 90 90 HIS H H 1 9.348 0.01 . 1 . . . . 90 HIS H . 26894 1 426 . 1 1 90 90 HIS C C 13 175.297 0.1 . 1 . . . . 90 HIS C . 26894 1 427 . 1 1 90 90 HIS CA C 13 55.686 0.1 . 1 . . . . 90 HIS CA . 26894 1 428 . 1 1 90 90 HIS CB C 13 32.746 0.1 . 1 . . . . 90 HIS CB . 26894 1 429 . 1 1 90 90 HIS N N 15 127.647 0.2 . 1 . . . . 90 HIS N . 26894 1 430 . 1 1 91 91 GLU H H 1 8.720 0.01 . 1 . . . . 91 GLU H . 26894 1 431 . 1 1 91 91 GLU C C 13 176.521 0.1 . 1 . . . . 91 GLU C . 26894 1 432 . 1 1 91 91 GLU CA C 13 59.220 0.1 . 1 . . . . 91 GLU CA . 26894 1 433 . 1 1 91 91 GLU CB C 13 31.301 0.1 . 1 . . . . 91 GLU CB . 26894 1 434 . 1 1 91 91 GLU N N 15 122.394 0.2 . 1 . . . . 91 GLU N . 26894 1 435 . 1 1 92 92 LYS H H 1 8.354 0.01 . 1 . . . . 92 LYS H . 26894 1 436 . 1 1 92 92 LYS C C 13 175.643 0.1 . 1 . . . . 92 LYS C . 26894 1 437 . 1 1 92 92 LYS CA C 13 54.820 0.1 . 1 . . . . 92 LYS CA . 26894 1 438 . 1 1 92 92 LYS CB C 13 34.083 0.1 . 1 . . . . 92 LYS CB . 26894 1 439 . 1 1 92 92 LYS N N 15 118.388 0.2 . 1 . . . . 92 LYS N . 26894 1 440 . 1 1 93 93 ALA H H 1 8.178 0.01 . 1 . . . . 93 ALA H . 26894 1 441 . 1 1 93 93 ALA C C 13 177.886 0.1 . 1 . . . . 93 ALA C . 26894 1 442 . 1 1 93 93 ALA CA C 13 52.440 0.1 . 1 . . . . 93 ALA CA . 26894 1 443 . 1 1 93 93 ALA CB C 13 19.994 0.1 . 1 . . . . 93 ALA CB . 26894 1 444 . 1 1 93 93 ALA N N 15 123.407 0.2 . 1 . . . . 93 ALA N . 26894 1 445 . 1 1 94 94 GLY H H 1 8.785 0.01 . 1 . . . . 94 GLY H . 26894 1 446 . 1 1 94 94 GLY C C 13 173.557 0.1 . 1 . . . . 94 GLY C . 26894 1 447 . 1 1 94 94 GLY CA C 13 45.166 0.1 . 1 . . . . 94 GLY CA . 26894 1 448 . 1 1 94 94 GLY N N 15 109.663 0.2 . 1 . . . . 94 GLY N . 26894 1 449 . 1 1 95 95 ALA H H 1 8.287 0.01 . 1 . . . . 95 ALA H . 26894 1 450 . 1 1 95 95 ALA C C 13 177.957 0.1 . 1 . . . . 95 ALA C . 26894 1 451 . 1 1 95 95 ALA CA C 13 52.517 0.1 . 1 . . . . 95 ALA CA . 26894 1 452 . 1 1 95 95 ALA CB C 13 18.740 0.1 . 1 . . . . 95 ALA CB . 26894 1 453 . 1 1 95 95 ALA N N 15 124.258 0.2 . 1 . . . . 95 ALA N . 26894 1 454 . 1 1 96 96 GLY H H 1 7.618 0.01 . 1 . . . . 96 GLY H . 26894 1 455 . 1 1 96 96 GLY C C 13 173.539 0.1 . 1 . . . . 96 GLY C . 26894 1 456 . 1 1 96 96 GLY CA C 13 45.378 0.1 . 1 . . . . 96 GLY CA . 26894 1 457 . 1 1 96 96 GLY N N 15 108.395 0.2 . 1 . . . . 96 GLY N . 26894 1 458 . 1 1 97 97 ALA H H 1 7.743 0.01 . 1 . . . . 97 ALA H . 26894 1 459 . 1 1 97 97 ALA C C 13 177.578 0.1 . 1 . . . . 97 ALA C . 26894 1 460 . 1 1 97 97 ALA CA C 13 52.693 0.1 . 1 . . . . 97 ALA CA . 26894 1 461 . 1 1 97 97 ALA CB C 13 19.518 0.1 . 1 . . . . 97 ALA CB . 26894 1 462 . 1 1 97 97 ALA N N 15 123.169 0.2 . 1 . . . . 97 ALA N . 26894 1 463 . 1 1 98 98 GLY H H 1 8.316 0.01 . 1 . . . . 98 GLY H . 26894 1 464 . 1 1 98 98 GLY C C 13 174.382 0.1 . 1 . . . . 98 GLY C . 26894 1 465 . 1 1 98 98 GLY CA C 13 45.016 0.1 . 1 . . . . 98 GLY CA . 26894 1 466 . 1 1 98 98 GLY N N 15 108.122 0.2 . 1 . . . . 98 GLY N . 26894 1 467 . 1 1 99 99 SER H H 1 8.669 0.01 . 1 . . . . 99 SER H . 26894 1 468 . 1 1 99 99 SER C C 13 174.336 0.1 . 1 . . . . 99 SER C . 26894 1 469 . 1 1 99 99 SER CA C 13 58.967 0.1 . 1 . . . . 99 SER CA . 26894 1 470 . 1 1 99 99 SER CB C 13 63.810 0.1 . 1 . . . . 99 SER CB . 26894 1 471 . 1 1 99 99 SER N N 15 116.916 0.2 . 1 . . . . 99 SER N . 26894 1 472 . 1 1 100 100 ARG H H 1 8.759 0.01 . 1 . . . . 100 ARG H . 26894 1 473 . 1 1 100 100 ARG C C 13 175.755 0.1 . 1 . . . . 100 ARG C . 26894 1 474 . 1 1 100 100 ARG CA C 13 56.268 0.1 . 1 . . . . 100 ARG CA . 26894 1 475 . 1 1 100 100 ARG CB C 13 30.575 0.1 . 1 . . . . 100 ARG CB . 26894 1 476 . 1 1 100 100 ARG N N 15 123.405 0.2 . 1 . . . . 100 ARG N . 26894 1 477 . 1 1 101 101 LEU H H 1 8.799 0.01 . 1 . . . . 101 LEU H . 26894 1 478 . 1 1 101 101 LEU C C 13 176.869 0.1 . 1 . . . . 101 LEU C . 26894 1 479 . 1 1 101 101 LEU CA C 13 55.743 0.1 . 1 . . . . 101 LEU CA . 26894 1 480 . 1 1 101 101 LEU CB C 13 43.417 0.1 . 1 . . . . 101 LEU CB . 26894 1 481 . 1 1 101 101 LEU N N 15 124.291 0.2 . 1 . . . . 101 LEU N . 26894 1 482 . 1 1 102 102 ALA H H 1 7.618 0.01 . 1 . . . . 102 ALA H . 26894 1 483 . 1 1 102 102 ALA C C 13 174.933 0.1 . 1 . . . . 102 ALA C . 26894 1 484 . 1 1 102 102 ALA CA C 13 51.321 0.1 . 1 . . . . 102 ALA CA . 26894 1 485 . 1 1 102 102 ALA CB C 13 22.026 0.1 . 1 . . . . 102 ALA CB . 26894 1 486 . 1 1 102 102 ALA N N 15 116.586 0.2 . 1 . . . . 102 ALA N . 26894 1 487 . 1 1 103 103 SER H H 1 8.577 0.01 . 1 . . . . 103 SER H . 26894 1 488 . 1 1 103 103 SER C C 13 173.962 0.1 . 1 . . . . 103 SER C . 26894 1 489 . 1 1 103 103 SER CA C 13 57.485 0.1 . 1 . . . . 103 SER CA . 26894 1 490 . 1 1 103 103 SER CB C 13 66.981 0.1 . 1 . . . . 103 SER CB . 26894 1 491 . 1 1 103 103 SER N N 15 111.783 0.2 . 1 . . . . 103 SER N . 26894 1 492 . 1 1 104 104 GLY H H 1 8.566 0.01 . 1 . . . . 104 GLY H . 26894 1 493 . 1 1 104 104 GLY C C 13 171.393 0.1 . 1 . . . . 104 GLY C . 26894 1 494 . 1 1 104 104 GLY CA C 13 46.258 0.1 . 1 . . . . 104 GLY CA . 26894 1 495 . 1 1 104 104 GLY N N 15 108.174 0.2 . 1 . . . . 104 GLY N . 26894 1 496 . 1 1 105 105 VAL H H 1 8.734 0.01 . 1 . . . . 105 VAL H . 26894 1 497 . 1 1 105 105 VAL C C 13 176.263 0.1 . 1 . . . . 105 VAL C . 26894 1 498 . 1 1 105 105 VAL CA C 13 62.769 0.1 . 1 . . . . 105 VAL CA . 26894 1 499 . 1 1 105 105 VAL CB C 13 32.557 0.1 . 1 . . . . 105 VAL CB . 26894 1 500 . 1 1 105 105 VAL N N 15 123.840 0.2 . 1 . . . . 105 VAL N . 26894 1 501 . 1 1 106 106 ILE H H 1 8.667 0.01 . 1 . . . . 106 ILE H . 26894 1 502 . 1 1 106 106 ILE C C 13 175.866 0.1 . 1 . . . . 106 ILE C . 26894 1 503 . 1 1 106 106 ILE CA C 13 62.465 0.1 . 1 . . . . 106 ILE CA . 26894 1 504 . 1 1 106 106 ILE CB C 13 37.556 0.1 . 1 . . . . 106 ILE CB . 26894 1 505 . 1 1 106 106 ILE N N 15 128.908 0.2 . 1 . . . . 106 ILE N . 26894 1 506 . 1 1 107 107 GLY H H 1 8.913 0.01 . 1 . . . . 107 GLY H . 26894 1 507 . 1 1 107 107 GLY C C 13 172.509 0.1 . 1 . . . . 107 GLY C . 26894 1 508 . 1 1 107 107 GLY CA C 13 43.809 0.1 . 1 . . . . 107 GLY CA . 26894 1 509 . 1 1 107 107 GLY N N 15 117.846 0.2 . 1 . . . . 107 GLY N . 26894 1 510 . 1 1 108 108 ILE H H 1 8.539 0.01 . 1 . . . . 108 ILE H . 26894 1 511 . 1 1 108 108 ILE C C 13 175.434 0.1 . 1 . . . . 108 ILE C . 26894 1 512 . 1 1 108 108 ILE CA C 13 61.589 0.1 . 1 . . . . 108 ILE CA . 26894 1 513 . 1 1 108 108 ILE CB C 13 38.556 0.1 . 1 . . . . 108 ILE CB . 26894 1 514 . 1 1 108 108 ILE N N 15 121.059 0.2 . 1 . . . . 108 ILE N . 26894 1 515 . 1 1 109 109 ALA H H 1 8.307 0.01 . 1 . . . . 109 ALA H . 26894 1 516 . 1 1 109 109 ALA C C 13 175.445 0.1 . 1 . . . . 109 ALA C . 26894 1 517 . 1 1 109 109 ALA CA C 13 51.224 0.1 . 1 . . . . 109 ALA CA . 26894 1 518 . 1 1 109 109 ALA CB C 13 20.622 0.1 . 1 . . . . 109 ALA CB . 26894 1 519 . 1 1 109 109 ALA N N 15 130.980 0.2 . 1 . . . . 109 ALA N . 26894 1 520 . 1 1 110 110 GLN H H 1 8.048 0.01 . 1 . . . . 110 GLN H . 26894 1 521 . 1 1 110 110 GLN C C 13 171.701 0.1 . 1 . . . . 110 GLN C . 26894 1 522 . 1 1 110 110 GLN CA C 13 57.369 0.1 . 1 . . . . 110 GLN CA . 26894 1 523 . 1 1 110 110 GLN CB C 13 30.592 0.1 . 1 . . . . 110 GLN CB . 26894 1 524 . 1 1 110 110 GLN N N 15 124.899 0.2 . 1 . . . . 110 GLN N . 26894 1 stop_ save_