data_28040 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28040 _Entry.Title ; Backbone and CB Chemical Shift Assignments of the Methanocaldococcus jannaschii Spt5-KOW domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-11 _Entry.Accession_date 2019-11-11 _Entry.Last_release_date 2019-11-11 _Entry.Original_release_date 2019-11-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Philipp Zuber . K. . . 28040 2 Kristian Schweimer . . . . 28040 3 Stefan Knauer . H. . . 28040 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Chair of Biopolymers; University of Bayreuth' . 28040 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28040 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 189 28040 '15N chemical shifts' 62 28040 '1H chemical shifts' 62 28040 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 . . 2023-01-09 . original BMRB . 28040 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28039 'hSpt5-KOW5 monomer' 28040 BMRB 28041 'VcRfaH monomer' 28040 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28040 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36255050 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and thermodynamic analyses of the beta-to-alpha transformation in RfaH reveal principles of fold-switching proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue . _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 e76630 _Citation.Page_last e76630 _Citation.Year 2022 _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 Philipp Zuber . K. . . 28040 1 2 Tina Daviter . . . . 28040 1 3 Ramona Heissmann . . . . 28040 1 4 Ulrike Persau . . . . 28040 1 5 Kristian Schweimer . . . . 28040 1 6 Stefan Knauer . H. . . 28040 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28040 _Assembly.ID 1 _Assembly.Name 'MjSpt5-KOW monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 7500 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MjSpt5-KOW 1 $MjSpt5-KOW A . yes native no no . . . 28040 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MjSpt5-KOW _Entity.Sf_category entity _Entity.Sf_framecode MjSpt5-KOW _Entity.Entry_ID 28040 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MjSpt5-KOW _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 ; GAMGKKIIENIEKGDVVEII AGPFKGERAKVIRVDKHKEE VTLELENAAVPIPITLPVEG VKIVSKHKD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-4 result from an engineered TEV-protease cleavage site; residues 5-69 correspond to residues 83-147 of MjSpt5' _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 69 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'KOW domain' _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_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 . yes UNP Q57818 . SPT5_METJA . . . . . . . . . . . . . . 28040 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 79 GLY . 28040 1 2 80 ALA . 28040 1 3 81 MET . 28040 1 4 82 GLY . 28040 1 5 83 LYS . 28040 1 6 84 LYS . 28040 1 7 85 ILE . 28040 1 8 86 ILE . 28040 1 9 87 GLU . 28040 1 10 88 ASN . 28040 1 11 89 ILE . 28040 1 12 90 GLU . 28040 1 13 91 LYS . 28040 1 14 92 GLY . 28040 1 15 93 ASP . 28040 1 16 94 VAL . 28040 1 17 95 VAL . 28040 1 18 96 GLU . 28040 1 19 97 ILE . 28040 1 20 98 ILE . 28040 1 21 99 ALA . 28040 1 22 100 GLY . 28040 1 23 101 PRO . 28040 1 24 102 PHE . 28040 1 25 103 LYS . 28040 1 26 104 GLY . 28040 1 27 105 GLU . 28040 1 28 106 ARG . 28040 1 29 107 ALA . 28040 1 30 108 LYS . 28040 1 31 109 VAL . 28040 1 32 110 ILE . 28040 1 33 111 ARG . 28040 1 34 112 VAL . 28040 1 35 113 ASP . 28040 1 36 114 LYS . 28040 1 37 115 HIS . 28040 1 38 116 LYS . 28040 1 39 117 GLU . 28040 1 40 118 GLU . 28040 1 41 119 VAL . 28040 1 42 120 THR . 28040 1 43 121 LEU . 28040 1 44 122 GLU . 28040 1 45 123 LEU . 28040 1 46 124 GLU . 28040 1 47 125 ASN . 28040 1 48 126 ALA . 28040 1 49 127 ALA . 28040 1 50 128 VAL . 28040 1 51 129 PRO . 28040 1 52 130 ILE . 28040 1 53 131 PRO . 28040 1 54 132 ILE . 28040 1 55 133 THR . 28040 1 56 134 LEU . 28040 1 57 135 PRO . 28040 1 58 136 VAL . 28040 1 59 137 GLU . 28040 1 60 138 GLY . 28040 1 61 139 VAL . 28040 1 62 140 LYS . 28040 1 63 141 ILE . 28040 1 64 142 VAL . 28040 1 65 143 SER . 28040 1 66 144 LYS . 28040 1 67 145 HIS . 28040 1 68 146 LYS . 28040 1 69 147 ASP . 28040 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 . GLY 1 1 28040 1 . ALA 2 2 28040 1 . MET 3 3 28040 1 . GLY 4 4 28040 1 . LYS 5 5 28040 1 . LYS 6 6 28040 1 . ILE 7 7 28040 1 . ILE 8 8 28040 1 . GLU 9 9 28040 1 . ASN 10 10 28040 1 . ILE 11 11 28040 1 . GLU 12 12 28040 1 . LYS 13 13 28040 1 . GLY 14 14 28040 1 . ASP 15 15 28040 1 . VAL 16 16 28040 1 . VAL 17 17 28040 1 . GLU 18 18 28040 1 . ILE 19 19 28040 1 . ILE 20 20 28040 1 . ALA 21 21 28040 1 . GLY 22 22 28040 1 . PRO 23 23 28040 1 . PHE 24 24 28040 1 . LYS 25 25 28040 1 . GLY 26 26 28040 1 . GLU 27 27 28040 1 . ARG 28 28 28040 1 . ALA 29 29 28040 1 . LYS 30 30 28040 1 . VAL 31 31 28040 1 . ILE 32 32 28040 1 . ARG 33 33 28040 1 . VAL 34 34 28040 1 . ASP 35 35 28040 1 . LYS 36 36 28040 1 . HIS 37 37 28040 1 . LYS 38 38 28040 1 . GLU 39 39 28040 1 . GLU 40 40 28040 1 . VAL 41 41 28040 1 . THR 42 42 28040 1 . LEU 43 43 28040 1 . GLU 44 44 28040 1 . LEU 45 45 28040 1 . GLU 46 46 28040 1 . ASN 47 47 28040 1 . ALA 48 48 28040 1 . ALA 49 49 28040 1 . VAL 50 50 28040 1 . PRO 51 51 28040 1 . ILE 52 52 28040 1 . PRO 53 53 28040 1 . ILE 54 54 28040 1 . THR 55 55 28040 1 . LEU 56 56 28040 1 . PRO 57 57 28040 1 . VAL 58 58 28040 1 . GLU 59 59 28040 1 . GLY 60 60 28040 1 . VAL 61 61 28040 1 . LYS 62 62 28040 1 . ILE 63 63 28040 1 . VAL 64 64 28040 1 . SER 65 65 28040 1 . LYS 66 66 28040 1 . HIS 67 67 28040 1 . LYS 68 68 28040 1 . ASP 69 69 28040 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 28040 _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 $MjSpt5-KOW . 2190 organism . 'Methanocaldococcus jannaschii' . . . Archaea . Methanocaldococcus jannaschii . . . . . . . . . . . spt5 . 28040 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 28040 _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 $MjSpt5-KOW . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli B 'Rosetta (DE3)' . . . . pETGb1a . . . 28040 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28040 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MjSpt5-KOW '[U-99% 13C; U-99% 15N]' . . 1 $MjSpt5-KOW . . 1 . . mM . . . . 28040 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28040 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28040 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 28040 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 28040 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.139 . M 28040 1 pH 6.5 . pH 28040 1 pressure 1 . atm 28040 1 temperature 298 . K 28040 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28040 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 'v3.5 pl5' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28040 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 28040 1 stop_ save_ save_NMRViewJ _Software.Sf_category software _Software.Sf_framecode NMRViewJ _Software.Entry_ID 28040 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version v9.2.0-b2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 28040 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 28040 2 'data analysis' . 28040 2 'peak picking' . 28040 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 28040 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with Cryo-probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Ascend Aeon' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 28040 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'Ascend Aeon' . 900 'Equipped with Cryo-probe' . . 28040 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 28040 _Experiment_list.ID 1 _Experiment_list.Details ; 3Ds were measured using the BEST-TROSY version of the experiments and Non-Uniform Sampling; other experiments sampled conventionally ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28040 1 2 '2D 1H-13C ctHSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28040 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28040 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28040 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28040 1 6 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28040 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 28040 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 28040 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28040 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28040 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 28040 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.20 _Assigned_chem_shift_list.Chem_shift_15N_err 0.20 _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' . . . 28040 1 2 '2D 1H-13C ctHSQC' . . . 28040 1 3 '3D HNCO' . . . 28040 1 4 '3D HNCA' . . . 28040 1 5 '3D HNCACB' . . . 28040 1 6 '3D HN(CO)CACB' . . . 28040 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 28040 1 2 $NMRViewJ . . 28040 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET C C 13 177.04 0.20 . 1 . . . . . 81 MET C . 28040 1 2 . 1 . 1 3 3 MET CA C 13 55.84 0.20 . 1 . . . . . 81 MET CA . 28040 1 3 . 1 . 1 4 4 GLY H H 1 8.47 0.03 . 1 . . . . . 82 GLY H . 28040 1 4 . 1 . 1 4 4 GLY C C 13 174.18 0.20 . 1 . . . . . 82 GLY C . 28040 1 5 . 1 . 1 4 4 GLY CA C 13 45.58 0.20 . 1 . . . . . 82 GLY CA . 28040 1 6 . 1 . 1 4 4 GLY N N 15 110.29 0.20 . 1 . . . . . 82 GLY N . 28040 1 7 . 1 . 1 5 5 LYS H H 1 8.16 0.03 . 1 . . . . . 83 LYS H . 28040 1 8 . 1 . 1 5 5 LYS C C 13 176.93 0.20 . 1 . . . . . 83 LYS C . 28040 1 9 . 1 . 1 5 5 LYS CA C 13 56.60 0.20 . 1 . . . . . 83 LYS CA . 28040 1 10 . 1 . 1 5 5 LYS CB C 13 33.24 0.20 . 1 . . . . . 83 LYS CB . 28040 1 11 . 1 . 1 5 5 LYS N N 15 120.83 0.20 . 1 . . . . . 83 LYS N . 28040 1 12 . 1 . 1 6 6 LYS H H 1 8.31 0.03 . 1 . . . . . 84 LYS H . 28040 1 13 . 1 . 1 6 6 LYS C C 13 177.51 0.20 . 1 . . . . . 84 LYS C . 28040 1 14 . 1 . 1 6 6 LYS CA C 13 56.57 0.20 . 1 . . . . . 84 LYS CA . 28040 1 15 . 1 . 1 6 6 LYS CB C 13 33.03 0.20 . 1 . . . . . 84 LYS CB . 28040 1 16 . 1 . 1 6 6 LYS N N 15 122.17 0.20 . 1 . . . . . 84 LYS N . 28040 1 17 . 1 . 1 7 7 ILE H H 1 8.35 0.03 . 1 . . . . . 85 ILE H . 28040 1 18 . 1 . 1 7 7 ILE C C 13 177.38 0.20 . 1 . . . . . 85 ILE C . 28040 1 19 . 1 . 1 7 7 ILE CA C 13 62.99 0.20 . 1 . . . . . 85 ILE CA . 28040 1 20 . 1 . 1 7 7 ILE CB C 13 38.18 0.20 . 1 . . . . . 85 ILE CB . 28040 1 21 . 1 . 1 7 7 ILE N N 15 122.90 0.20 . 1 . . . . . 85 ILE N . 28040 1 22 . 1 . 1 8 8 ILE H H 1 8.33 0.03 . 1 . . . . . 86 ILE H . 28040 1 23 . 1 . 1 8 8 ILE C C 13 178.19 0.20 . 1 . . . . . 86 ILE C . 28040 1 24 . 1 . 1 8 8 ILE CA C 13 60.67 0.20 . 1 . . . . . 86 ILE CA . 28040 1 25 . 1 . 1 8 8 ILE CB C 13 38.47 0.20 . 1 . . . . . 86 ILE CB . 28040 1 26 . 1 . 1 8 8 ILE N N 15 122.39 0.20 . 1 . . . . . 86 ILE N . 28040 1 27 . 1 . 1 9 9 GLU H H 1 8.59 0.03 . 1 . . . . . 87 GLU H . 28040 1 28 . 1 . 1 9 9 GLU C C 13 176.17 0.20 . 1 . . . . . 87 GLU C . 28040 1 29 . 1 . 1 9 9 GLU CA C 13 56.74 0.20 . 1 . . . . . 87 GLU CA . 28040 1 30 . 1 . 1 9 9 GLU CB C 13 30.35 0.20 . 1 . . . . . 87 GLU CB . 28040 1 31 . 1 . 1 9 9 GLU N N 15 119.60 0.20 . 1 . . . . . 87 GLU N . 28040 1 32 . 1 . 1 10 10 ASN H H 1 8.12 0.03 . 1 . . . . . 88 ASN H . 28040 1 33 . 1 . 1 10 10 ASN C C 13 173.79 0.20 . 1 . . . . . 88 ASN C . 28040 1 34 . 1 . 1 10 10 ASN CA C 13 53.00 0.20 . 1 . . . . . 88 ASN CA . 28040 1 35 . 1 . 1 10 10 ASN CB C 13 40.22 0.20 . 1 . . . . . 88 ASN CB . 28040 1 36 . 1 . 1 10 10 ASN N N 15 118.08 0.20 . 1 . . . . . 88 ASN N . 28040 1 37 . 1 . 1 11 11 ILE H H 1 7.66 0.03 . 1 . . . . . 89 ILE H . 28040 1 38 . 1 . 1 11 11 ILE C C 13 173.78 0.20 . 1 . . . . . 89 ILE C . 28040 1 39 . 1 . 1 11 11 ILE CA C 13 61.36 0.20 . 1 . . . . . 89 ILE CA . 28040 1 40 . 1 . 1 11 11 ILE CB C 13 38.83 0.20 . 1 . . . . . 89 ILE CB . 28040 1 41 . 1 . 1 11 11 ILE N N 15 121.31 0.20 . 1 . . . . . 89 ILE N . 28040 1 42 . 1 . 1 12 12 GLU H H 1 8.93 0.03 . 1 . . . . . 90 GLU H . 28040 1 43 . 1 . 1 12 12 GLU C C 13 174.80 0.20 . 1 . . . . . 90 GLU C . 28040 1 44 . 1 . 1 12 12 GLU CA C 13 54.31 0.20 . 1 . . . . . 90 GLU CA . 28040 1 45 . 1 . 1 12 12 GLU CB C 13 35.46 0.20 . 1 . . . . . 90 GLU CB . 28040 1 46 . 1 . 1 12 12 GLU N N 15 126.24 0.20 . 1 . . . . . 90 GLU N . 28040 1 47 . 1 . 1 13 13 LYS H H 1 8.46 0.03 . 1 . . . . . 91 LYS H . 28040 1 48 . 1 . 1 13 13 LYS C C 13 176.48 0.20 . 1 . . . . . 91 LYS C . 28040 1 49 . 1 . 1 13 13 LYS CA C 13 58.57 0.20 . 1 . . . . . 91 LYS CA . 28040 1 50 . 1 . 1 13 13 LYS CB C 13 32.22 0.20 . 1 . . . . . 91 LYS CB . 28040 1 51 . 1 . 1 13 13 LYS N N 15 120.35 0.20 . 1 . . . . . 91 LYS N . 28040 1 52 . 1 . 1 14 14 GLY H H 1 9.03 0.03 . 1 . . . . . 92 GLY H . 28040 1 53 . 1 . 1 14 14 GLY C C 13 174.27 0.20 . 1 . . . . . 92 GLY C . 28040 1 54 . 1 . 1 14 14 GLY CA C 13 44.91 0.20 . 1 . . . . . 92 GLY CA . 28040 1 55 . 1 . 1 14 14 GLY N N 15 113.77 0.20 . 1 . . . . . 92 GLY N . 28040 1 56 . 1 . 1 15 15 ASP H H 1 8.15 0.03 . 1 . . . . . 93 ASP H . 28040 1 57 . 1 . 1 15 15 ASP C C 13 174.52 0.20 . 1 . . . . . 93 ASP C . 28040 1 58 . 1 . 1 15 15 ASP CA C 13 55.87 0.20 . 1 . . . . . 93 ASP CA . 28040 1 59 . 1 . 1 15 15 ASP CB C 13 40.77 0.20 . 1 . . . . . 93 ASP CB . 28040 1 60 . 1 . 1 15 15 ASP N N 15 122.41 0.20 . 1 . . . . . 93 ASP N . 28040 1 61 . 1 . 1 16 16 VAL H H 1 8.75 0.03 . 1 . . . . . 94 VAL H . 28040 1 62 . 1 . 1 16 16 VAL C C 13 176.89 0.20 . 1 . . . . . 94 VAL C . 28040 1 63 . 1 . 1 16 16 VAL CA C 13 61.72 0.20 . 1 . . . . . 94 VAL CA . 28040 1 64 . 1 . 1 16 16 VAL CB C 13 32.60 0.20 . 1 . . . . . 94 VAL CB . 28040 1 65 . 1 . 1 16 16 VAL N N 15 120.67 0.20 . 1 . . . . . 94 VAL N . 28040 1 66 . 1 . 1 17 17 VAL H H 1 9.35 0.03 . 1 . . . . . 95 VAL H . 28040 1 67 . 1 . 1 17 17 VAL C C 13 173.57 0.20 . 1 . . . . . 95 VAL C . 28040 1 68 . 1 . 1 17 17 VAL CA C 13 57.65 0.20 . 1 . . . . . 95 VAL CA . 28040 1 69 . 1 . 1 17 17 VAL CB C 13 35.48 0.20 . 1 . . . . . 95 VAL CB . 28040 1 70 . 1 . 1 17 17 VAL N N 15 119.22 0.20 . 1 . . . . . 95 VAL N . 28040 1 71 . 1 . 1 18 18 GLU H H 1 9.14 0.03 . 1 . . . . . 96 GLU H . 28040 1 72 . 1 . 1 18 18 GLU C C 13 175.84 0.20 . 1 . . . . . 96 GLU C . 28040 1 73 . 1 . 1 18 18 GLU CA C 13 54.22 0.20 . 1 . . . . . 96 GLU CA . 28040 1 74 . 1 . 1 18 18 GLU CB C 13 33.30 0.20 . 1 . . . . . 96 GLU CB . 28040 1 75 . 1 . 1 18 18 GLU N N 15 120.14 0.20 . 1 . . . . . 96 GLU N . 28040 1 76 . 1 . 1 19 19 ILE H H 1 8.66 0.03 . 1 . . . . . 97 ILE H . 28040 1 77 . 1 . 1 19 19 ILE C C 13 177.91 0.20 . 1 . . . . . 97 ILE C . 28040 1 78 . 1 . 1 19 19 ILE CA C 13 62.91 0.20 . 1 . . . . . 97 ILE CA . 28040 1 79 . 1 . 1 19 19 ILE CB C 13 37.67 0.20 . 1 . . . . . 97 ILE CB . 28040 1 80 . 1 . 1 19 19 ILE N N 15 127.28 0.20 . 1 . . . . . 97 ILE N . 28040 1 81 . 1 . 1 20 20 ILE H H 1 8.75 0.03 . 1 . . . . . 98 ILE H . 28040 1 82 . 1 . 1 20 20 ILE C C 13 174.60 0.20 . 1 . . . . . 98 ILE C . 28040 1 83 . 1 . 1 20 20 ILE CA C 13 61.56 0.20 . 1 . . . . . 98 ILE CA . 28040 1 84 . 1 . 1 20 20 ILE CB C 13 38.91 0.20 . 1 . . . . . 98 ILE CB . 28040 1 85 . 1 . 1 20 20 ILE N N 15 122.43 0.20 . 1 . . . . . 98 ILE N . 28040 1 86 . 1 . 1 21 21 ALA H H 1 7.53 0.03 . 1 . . . . . 99 ALA H . 28040 1 87 . 1 . 1 21 21 ALA C C 13 176.32 0.20 . 1 . . . . . 99 ALA C . 28040 1 88 . 1 . 1 21 21 ALA CA C 13 51.83 0.20 . 1 . . . . . 99 ALA CA . 28040 1 89 . 1 . 1 21 21 ALA CB C 13 23.14 0.20 . 1 . . . . . 99 ALA CB . 28040 1 90 . 1 . 1 21 21 ALA N N 15 122.99 0.20 . 1 . . . . . 99 ALA N . 28040 1 91 . 1 . 1 22 22 GLY H H 1 8.72 0.03 . 1 . . . . . 100 GLY H . 28040 1 92 . 1 . 1 22 22 GLY CA C 13 45.21 0.20 . 1 . . . . . 100 GLY CA . 28040 1 93 . 1 . 1 22 22 GLY N N 15 104.31 0.20 . 1 . . . . . 100 GLY N . 28040 1 94 . 1 . 1 23 23 PRO C C 13 175.47 0.20 . 1 . . . . . 101 PRO C . 28040 1 95 . 1 . 1 23 23 PRO CA C 13 60.64 0.20 . 1 . . . . . 101 PRO CA . 28040 1 96 . 1 . 1 24 24 PHE H H 1 7.87 0.03 . 1 . . . . . 102 PHE H . 28040 1 97 . 1 . 1 24 24 PHE C C 13 173.69 0.20 . 1 . . . . . 102 PHE C . 28040 1 98 . 1 . 1 24 24 PHE CA C 13 56.69 0.20 . 1 . . . . . 102 PHE CA . 28040 1 99 . 1 . 1 24 24 PHE CB C 13 38.02 0.20 . 1 . . . . . 102 PHE CB . 28040 1 100 . 1 . 1 24 24 PHE N N 15 120.93 0.20 . 1 . . . . . 102 PHE N . 28040 1 101 . 1 . 1 25 25 LYS H H 1 7.31 0.03 . 1 . . . . . 103 LYS H . 28040 1 102 . 1 . 1 25 25 LYS C C 13 177.16 0.20 . 1 . . . . . 103 LYS C . 28040 1 103 . 1 . 1 25 25 LYS CA C 13 58.53 0.20 . 1 . . . . . 103 LYS CA . 28040 1 104 . 1 . 1 25 25 LYS CB C 13 32.50 0.20 . 1 . . . . . 103 LYS CB . 28040 1 105 . 1 . 1 25 25 LYS N N 15 119.23 0.20 . 1 . . . . . 103 LYS N . 28040 1 106 . 1 . 1 26 26 GLY H H 1 9.15 0.03 . 1 . . . . . 104 GLY H . 28040 1 107 . 1 . 1 26 26 GLY C C 13 174.65 0.20 . 1 . . . . . 104 GLY C . 28040 1 108 . 1 . 1 26 26 GLY CA C 13 44.78 0.20 . 1 . . . . . 104 GLY CA . 28040 1 109 . 1 . 1 26 26 GLY N N 15 115.72 0.20 . 1 . . . . . 104 GLY N . 28040 1 110 . 1 . 1 27 27 GLU H H 1 8.25 0.03 . 1 . . . . . 105 GLU H . 28040 1 111 . 1 . 1 27 27 GLU C C 13 176.16 0.20 . 1 . . . . . 105 GLU C . 28040 1 112 . 1 . 1 27 27 GLU CA C 13 55.95 0.20 . 1 . . . . . 105 GLU CA . 28040 1 113 . 1 . 1 27 27 GLU CB C 13 30.49 0.20 . 1 . . . . . 105 GLU CB . 28040 1 114 . 1 . 1 27 27 GLU N N 15 119.50 0.20 . 1 . . . . . 105 GLU N . 28040 1 115 . 1 . 1 28 28 ARG H H 1 8.59 0.03 . 1 . . . . . 106 ARG H . 28040 1 116 . 1 . 1 28 28 ARG C C 13 177.29 0.20 . 1 . . . . . 106 ARG C . 28040 1 117 . 1 . 1 28 28 ARG CA C 13 54.84 0.20 . 1 . . . . . 106 ARG CA . 28040 1 118 . 1 . 1 28 28 ARG CB C 13 32.81 0.20 . 1 . . . . . 106 ARG CB . 28040 1 119 . 1 . 1 28 28 ARG N N 15 119.32 0.20 . 1 . . . . . 106 ARG N . 28040 1 120 . 1 . 1 29 29 ALA H H 1 9.24 0.03 . 1 . . . . . 107 ALA H . 28040 1 121 . 1 . 1 29 29 ALA C C 13 173.68 0.20 . 1 . . . . . 107 ALA C . 28040 1 122 . 1 . 1 29 29 ALA CA C 13 51.10 0.20 . 1 . . . . . 107 ALA CA . 28040 1 123 . 1 . 1 29 29 ALA CB C 13 25.95 0.20 . 1 . . . . . 107 ALA CB . 28040 1 124 . 1 . 1 29 29 ALA N N 15 122.68 0.20 . 1 . . . . . 107 ALA N . 28040 1 125 . 1 . 1 30 30 LYS H H 1 8.61 0.03 . 1 . . . . . 108 LYS H . 28040 1 126 . 1 . 1 30 30 LYS C C 13 176.48 0.20 . 1 . . . . . 108 LYS C . 28040 1 127 . 1 . 1 30 30 LYS CA C 13 54.47 0.20 . 1 . . . . . 108 LYS CA . 28040 1 128 . 1 . 1 30 30 LYS CB C 13 35.15 0.20 . 1 . . . . . 108 LYS CB . 28040 1 129 . 1 . 1 30 30 LYS N N 15 120.29 0.20 . 1 . . . . . 108 LYS N . 28040 1 130 . 1 . 1 31 31 VAL H H 1 8.91 0.03 . 1 . . . . . 109 VAL H . 28040 1 131 . 1 . 1 31 31 VAL C C 13 177.16 0.20 . 1 . . . . . 109 VAL C . 28040 1 132 . 1 . 1 31 31 VAL CA C 13 63.60 0.20 . 1 . . . . . 109 VAL CA . 28040 1 133 . 1 . 1 31 31 VAL CB C 13 31.87 0.20 . 1 . . . . . 109 VAL CB . 28040 1 134 . 1 . 1 31 31 VAL N N 15 124.22 0.20 . 1 . . . . . 109 VAL N . 28040 1 135 . 1 . 1 32 32 ILE H H 1 9.35 0.03 . 1 . . . . . 110 ILE H . 28040 1 136 . 1 . 1 32 32 ILE C C 13 175.54 0.20 . 1 . . . . . 110 ILE C . 28040 1 137 . 1 . 1 32 32 ILE CA C 13 61.74 0.20 . 1 . . . . . 110 ILE CA . 28040 1 138 . 1 . 1 32 32 ILE CB C 13 39.01 0.20 . 1 . . . . . 110 ILE CB . 28040 1 139 . 1 . 1 32 32 ILE N N 15 127.28 0.20 . 1 . . . . . 110 ILE N . 28040 1 140 . 1 . 1 33 33 ARG H H 1 7.58 0.03 . 1 . . . . . 111 ARG H . 28040 1 141 . 1 . 1 33 33 ARG C C 13 173.22 0.20 . 1 . . . . . 111 ARG C . 28040 1 142 . 1 . 1 33 33 ARG CA C 13 56.27 0.20 . 1 . . . . . 111 ARG CA . 28040 1 143 . 1 . 1 33 33 ARG CB C 13 34.08 0.20 . 1 . . . . . 111 ARG CB . 28040 1 144 . 1 . 1 33 33 ARG N N 15 118.13 0.20 . 1 . . . . . 111 ARG N . 28040 1 145 . 1 . 1 34 34 VAL H H 1 8.89 0.03 . 1 . . . . . 112 VAL H . 28040 1 146 . 1 . 1 34 34 VAL C C 13 174.12 0.20 . 1 . . . . . 112 VAL C . 28040 1 147 . 1 . 1 34 34 VAL CA C 13 61.65 0.20 . 1 . . . . . 112 VAL CA . 28040 1 148 . 1 . 1 34 34 VAL CB C 13 34.32 0.20 . 1 . . . . . 112 VAL CB . 28040 1 149 . 1 . 1 34 34 VAL N N 15 123.56 0.20 . 1 . . . . . 112 VAL N . 28040 1 150 . 1 . 1 35 35 ASP H H 1 8.76 0.03 . 1 . . . . . 113 ASP H . 28040 1 151 . 1 . 1 35 35 ASP C C 13 176.91 0.20 . 1 . . . . . 113 ASP C . 28040 1 152 . 1 . 1 35 35 ASP CA C 13 52.31 0.20 . 1 . . . . . 113 ASP CA . 28040 1 153 . 1 . 1 35 35 ASP CB C 13 42.09 0.20 . 1 . . . . . 113 ASP CB . 28040 1 154 . 1 . 1 35 35 ASP N N 15 127.30 0.20 . 1 . . . . . 113 ASP N . 28040 1 155 . 1 . 1 36 36 LYS H H 1 9.00 0.03 . 1 . . . . . 114 LYS H . 28040 1 156 . 1 . 1 36 36 LYS C C 13 177.40 0.20 . 1 . . . . . 114 LYS C . 28040 1 157 . 1 . 1 36 36 LYS CA C 13 58.71 0.20 . 1 . . . . . 114 LYS CA . 28040 1 158 . 1 . 1 36 36 LYS CB C 13 32.14 0.20 . 1 . . . . . 114 LYS CB . 28040 1 159 . 1 . 1 36 36 LYS N N 15 124.55 0.20 . 1 . . . . . 114 LYS N . 28040 1 160 . 1 . 1 37 37 HIS H H 1 8.34 0.03 . 1 . . . . . 115 HIS H . 28040 1 161 . 1 . 1 37 37 HIS C C 13 177.34 0.20 . 1 . . . . . 115 HIS C . 28040 1 162 . 1 . 1 37 37 HIS CA C 13 58.69 0.20 . 1 . . . . . 115 HIS CA . 28040 1 163 . 1 . 1 37 37 HIS CB C 13 29.88 0.20 . 1 . . . . . 115 HIS CB . 28040 1 164 . 1 . 1 37 37 HIS N N 15 118.38 0.20 . 1 . . . . . 115 HIS N . 28040 1 165 . 1 . 1 38 38 LYS H H 1 7.84 0.03 . 1 . . . . . 116 LYS H . 28040 1 166 . 1 . 1 38 38 LYS C C 13 175.44 0.20 . 1 . . . . . 116 LYS C . 28040 1 167 . 1 . 1 38 38 LYS CA C 13 56.08 0.20 . 1 . . . . . 116 LYS CA . 28040 1 168 . 1 . 1 38 38 LYS CB C 13 33.00 0.20 . 1 . . . . . 116 LYS CB . 28040 1 169 . 1 . 1 38 38 LYS N N 15 116.63 0.20 . 1 . . . . . 116 LYS N . 28040 1 170 . 1 . 1 39 39 GLU H H 1 7.76 0.03 . 1 . . . . . 117 GLU H . 28040 1 171 . 1 . 1 39 39 GLU C C 13 175.60 0.20 . 1 . . . . . 117 GLU C . 28040 1 172 . 1 . 1 39 39 GLU CA C 13 57.29 0.20 . 1 . . . . . 117 GLU CA . 28040 1 173 . 1 . 1 39 39 GLU CB C 13 26.40 0.20 . 1 . . . . . 117 GLU CB . 28040 1 174 . 1 . 1 39 39 GLU N N 15 116.09 0.20 . 1 . . . . . 117 GLU N . 28040 1 175 . 1 . 1 40 40 GLU H H 1 7.91 0.03 . 1 . . . . . 118 GLU H . 28040 1 176 . 1 . 1 40 40 GLU C C 13 174.95 0.20 . 1 . . . . . 118 GLU C . 28040 1 177 . 1 . 1 40 40 GLU CA C 13 54.31 0.20 . 1 . . . . . 118 GLU CA . 28040 1 178 . 1 . 1 40 40 GLU CB C 13 35.49 0.20 . 1 . . . . . 118 GLU CB . 28040 1 179 . 1 . 1 40 40 GLU N N 15 117.68 0.20 . 1 . . . . . 118 GLU N . 28040 1 180 . 1 . 1 41 41 VAL H H 1 9.20 0.03 . 1 . . . . . 119 VAL H . 28040 1 181 . 1 . 1 41 41 VAL C C 13 173.41 0.20 . 1 . . . . . 119 VAL C . 28040 1 182 . 1 . 1 41 41 VAL CA C 13 58.72 0.20 . 1 . . . . . 119 VAL CA . 28040 1 183 . 1 . 1 41 41 VAL CB C 13 35.32 0.20 . 1 . . . . . 119 VAL CB . 28040 1 184 . 1 . 1 41 41 VAL N N 15 114.86 0.20 . 1 . . . . . 119 VAL N . 28040 1 185 . 1 . 1 42 42 THR H H 1 8.81 0.03 . 1 . . . . . 120 THR H . 28040 1 186 . 1 . 1 42 42 THR C C 13 173.99 0.20 . 1 . . . . . 120 THR C . 28040 1 187 . 1 . 1 42 42 THR CA C 13 62.31 0.20 . 1 . . . . . 120 THR CA . 28040 1 188 . 1 . 1 42 42 THR CB C 13 69.68 0.20 . 1 . . . . . 120 THR CB . 28040 1 189 . 1 . 1 42 42 THR N N 15 120.42 0.20 . 1 . . . . . 120 THR N . 28040 1 190 . 1 . 1 43 43 LEU H H 1 9.67 0.03 . 1 . . . . . 121 LEU H . 28040 1 191 . 1 . 1 43 43 LEU C C 13 175.12 0.20 . 1 . . . . . 121 LEU C . 28040 1 192 . 1 . 1 43 43 LEU CA C 13 53.50 0.20 . 1 . . . . . 121 LEU CA . 28040 1 193 . 1 . 1 43 43 LEU CB C 13 46.16 0.20 . 1 . . . . . 121 LEU CB . 28040 1 194 . 1 . 1 43 43 LEU N N 15 128.13 0.20 . 1 . . . . . 121 LEU N . 28040 1 195 . 1 . 1 44 44 GLU H H 1 8.71 0.03 . 1 . . . . . 122 GLU H . 28040 1 196 . 1 . 1 44 44 GLU C C 13 176.62 0.20 . 1 . . . . . 122 GLU C . 28040 1 197 . 1 . 1 44 44 GLU CA C 13 54.35 0.20 . 1 . . . . . 122 GLU CA . 28040 1 198 . 1 . 1 44 44 GLU CB C 13 32.38 0.20 . 1 . . . . . 122 GLU CB . 28040 1 199 . 1 . 1 44 44 GLU N N 15 119.55 0.20 . 1 . . . . . 122 GLU N . 28040 1 200 . 1 . 1 45 45 LEU H H 1 9.16 0.03 . 1 . . . . . 123 LEU H . 28040 1 201 . 1 . 1 45 45 LEU C C 13 177.32 0.20 . 1 . . . . . 123 LEU C . 28040 1 202 . 1 . 1 45 45 LEU CA C 13 56.65 0.20 . 1 . . . . . 123 LEU CA . 28040 1 203 . 1 . 1 45 45 LEU CB C 13 41.04 0.20 . 1 . . . . . 123 LEU CB . 28040 1 204 . 1 . 1 45 45 LEU N N 15 129.50 0.20 . 1 . . . . . 123 LEU N . 28040 1 205 . 1 . 1 46 46 GLU H H 1 8.30 0.03 . 1 . . . . . 124 GLU H . 28040 1 206 . 1 . 1 46 46 GLU C C 13 177.29 0.20 . 1 . . . . . 124 GLU C . 28040 1 207 . 1 . 1 46 46 GLU CA C 13 58.49 0.20 . 1 . . . . . 124 GLU CA . 28040 1 208 . 1 . 1 46 46 GLU CB C 13 30.11 0.20 . 1 . . . . . 124 GLU CB . 28040 1 209 . 1 . 1 46 46 GLU N N 15 122.39 0.20 . 1 . . . . . 124 GLU N . 28040 1 210 . 1 . 1 47 47 ASN H H 1 8.72 0.03 . 1 . . . . . 125 ASN H . 28040 1 211 . 1 . 1 47 47 ASN C C 13 175.11 0.20 . 1 . . . . . 125 ASN C . 28040 1 212 . 1 . 1 47 47 ASN CA C 13 53.18 0.20 . 1 . . . . . 125 ASN CA . 28040 1 213 . 1 . 1 47 47 ASN CB C 13 38.25 0.20 . 1 . . . . . 125 ASN CB . 28040 1 214 . 1 . 1 47 47 ASN N N 15 117.12 0.20 . 1 . . . . . 125 ASN N . 28040 1 215 . 1 . 1 48 48 ALA H H 1 7.91 0.03 . 1 . . . . . 126 ALA H . 28040 1 216 . 1 . 1 48 48 ALA C C 13 177.55 0.20 . 1 . . . . . 126 ALA C . 28040 1 217 . 1 . 1 48 48 ALA CA C 13 52.82 0.20 . 1 . . . . . 126 ALA CA . 28040 1 218 . 1 . 1 48 48 ALA CB C 13 19.31 0.20 . 1 . . . . . 126 ALA CB . 28040 1 219 . 1 . 1 48 48 ALA N N 15 125.15 0.20 . 1 . . . . . 126 ALA N . 28040 1 220 . 1 . 1 49 49 ALA H H 1 8.44 0.03 . 1 . . . . . 127 ALA H . 28040 1 221 . 1 . 1 49 49 ALA C C 13 177.93 0.20 . 1 . . . . . 127 ALA C . 28040 1 222 . 1 . 1 49 49 ALA CA C 13 53.60 0.20 . 1 . . . . . 127 ALA CA . 28040 1 223 . 1 . 1 49 49 ALA CB C 13 18.82 0.20 . 1 . . . . . 127 ALA CB . 28040 1 224 . 1 . 1 49 49 ALA N N 15 122.19 0.20 . 1 . . . . . 127 ALA N . 28040 1 225 . 1 . 1 50 50 VAL H H 1 7.57 0.03 . 1 . . . . . 128 VAL H . 28040 1 226 . 1 . 1 50 50 VAL CA C 13 59.13 0.20 . 1 . . . . . 128 VAL CA . 28040 1 227 . 1 . 1 50 50 VAL CB C 13 32.75 0.20 . 1 . . . . . 128 VAL CB . 28040 1 228 . 1 . 1 50 50 VAL N N 15 117.21 0.20 . 1 . . . . . 128 VAL N . 28040 1 229 . 1 . 1 51 51 PRO C C 13 176.13 0.20 . 1 . . . . . 129 PRO C . 28040 1 230 . 1 . 1 51 51 PRO CA C 13 63.70 0.20 . 1 . . . . . 129 PRO CA . 28040 1 231 . 1 . 1 51 51 PRO CB C 13 31.70 0.20 . 1 . . . . . 129 PRO CB . 28040 1 232 . 1 . 1 52 52 ILE H H 1 7.38 0.03 . 1 . . . . . 130 ILE H . 28040 1 233 . 1 . 1 52 52 ILE CA C 13 58.07 0.20 . 1 . . . . . 130 ILE CA . 28040 1 234 . 1 . 1 52 52 ILE CB C 13 39.75 0.20 . 1 . . . . . 130 ILE CB . 28040 1 235 . 1 . 1 52 52 ILE N N 15 120.41 0.20 . 1 . . . . . 130 ILE N . 28040 1 236 . 1 . 1 53 53 PRO C C 13 176.81 0.20 . 1 . . . . . 131 PRO C . 28040 1 237 . 1 . 1 53 53 PRO CA C 13 62.78 0.20 . 1 . . . . . 131 PRO CA . 28040 1 238 . 1 . 1 53 53 PRO CB C 13 32.40 0.20 . 1 . . . . . 131 PRO CB . 28040 1 239 . 1 . 1 54 54 ILE H H 1 8.52 0.03 . 1 . . . . . 132 ILE H . 28040 1 240 . 1 . 1 54 54 ILE C C 13 174.88 0.20 . 1 . . . . . 132 ILE C . 28040 1 241 . 1 . 1 54 54 ILE CA C 13 59.26 0.20 . 1 . . . . . 132 ILE CA . 28040 1 242 . 1 . 1 54 54 ILE CB C 13 41.30 0.20 . 1 . . . . . 132 ILE CB . 28040 1 243 . 1 . 1 54 54 ILE N N 15 119.77 0.20 . 1 . . . . . 132 ILE N . 28040 1 244 . 1 . 1 55 55 THR H H 1 8.67 0.03 . 1 . . . . . 133 THR H . 28040 1 245 . 1 . 1 55 55 THR C C 13 173.77 0.20 . 1 . . . . . 133 THR C . 28040 1 246 . 1 . 1 55 55 THR CA C 13 61.67 0.20 . 1 . . . . . 133 THR CA . 28040 1 247 . 1 . 1 55 55 THR CB C 13 70.52 0.20 . 1 . . . . . 133 THR CB . 28040 1 248 . 1 . 1 55 55 THR N N 15 122.04 0.20 . 1 . . . . . 133 THR N . 28040 1 249 . 1 . 1 56 56 LEU H H 1 9.02 0.03 . 1 . . . . . 134 LEU H . 28040 1 250 . 1 . 1 56 56 LEU CA C 13 52.31 0.20 . 1 . . . . . 134 LEU CA . 28040 1 251 . 1 . 1 56 56 LEU CB C 13 45.23 0.20 . 1 . . . . . 134 LEU CB . 28040 1 252 . 1 . 1 56 56 LEU N N 15 128.33 0.20 . 1 . . . . . 134 LEU N . 28040 1 253 . 1 . 1 57 57 PRO C C 13 178.67 0.20 . 1 . . . . . 135 PRO C . 28040 1 254 . 1 . 1 57 57 PRO CA C 13 62.77 0.20 . 1 . . . . . 135 PRO CA . 28040 1 255 . 1 . 1 57 57 PRO CB C 13 32.70 0.20 . 1 . . . . . 135 PRO CB . 28040 1 256 . 1 . 1 58 58 VAL H H 1 8.28 0.03 . 1 . . . . . 136 VAL H . 28040 1 257 . 1 . 1 58 58 VAL C C 13 175.87 0.20 . 1 . . . . . 136 VAL C . 28040 1 258 . 1 . 1 58 58 VAL CA C 13 65.36 0.20 . 1 . . . . . 136 VAL CA . 28040 1 259 . 1 . 1 58 58 VAL CB C 13 31.80 0.20 . 1 . . . . . 136 VAL CB . 28040 1 260 . 1 . 1 58 58 VAL N N 15 122.56 0.20 . 1 . . . . . 136 VAL N . 28040 1 261 . 1 . 1 59 59 GLU H H 1 8.51 0.03 . 1 . . . . . 137 GLU H . 28040 1 262 . 1 . 1 59 59 GLU C C 13 177.13 0.20 . 1 . . . . . 137 GLU C . 28040 1 263 . 1 . 1 59 59 GLU CA C 13 57.89 0.20 . 1 . . . . . 137 GLU CA . 28040 1 264 . 1 . 1 59 59 GLU CB C 13 28.92 0.20 . 1 . . . . . 137 GLU CB . 28040 1 265 . 1 . 1 59 59 GLU N N 15 116.56 0.20 . 1 . . . . . 137 GLU N . 28040 1 266 . 1 . 1 60 60 GLY H H 1 8.44 0.03 . 1 . . . . . 138 GLY H . 28040 1 267 . 1 . 1 60 60 GLY C C 13 173.33 0.20 . 1 . . . . . 138 GLY C . 28040 1 268 . 1 . 1 60 60 GLY CA C 13 45.40 0.20 . 1 . . . . . 138 GLY CA . 28040 1 269 . 1 . 1 60 60 GLY N N 15 103.81 0.20 . 1 . . . . . 138 GLY N . 28040 1 270 . 1 . 1 61 61 VAL H H 1 7.53 0.03 . 1 . . . . . 139 VAL H . 28040 1 271 . 1 . 1 61 61 VAL C C 13 172.97 0.20 . 1 . . . . . 139 VAL C . 28040 1 272 . 1 . 1 61 61 VAL CA C 13 58.36 0.20 . 1 . . . . . 139 VAL CA . 28040 1 273 . 1 . 1 61 61 VAL CB C 13 36.05 0.20 . 1 . . . . . 139 VAL CB . 28040 1 274 . 1 . 1 61 61 VAL N N 15 111.69 0.20 . 1 . . . . . 139 VAL N . 28040 1 275 . 1 . 1 62 62 LYS H H 1 8.63 0.03 . 1 . . . . . 140 LYS H . 28040 1 276 . 1 . 1 62 62 LYS C C 13 175.55 0.20 . 1 . . . . . 140 LYS C . 28040 1 277 . 1 . 1 62 62 LYS CA C 13 54.18 0.20 . 1 . . . . . 140 LYS CA . 28040 1 278 . 1 . 1 62 62 LYS CB C 13 36.36 0.20 . 1 . . . . . 140 LYS CB . 28040 1 279 . 1 . 1 62 62 LYS N N 15 117.47 0.20 . 1 . . . . . 140 LYS N . 28040 1 280 . 1 . 1 63 63 ILE H H 1 9.10 0.03 . 1 . . . . . 141 ILE H . 28040 1 281 . 1 . 1 63 63 ILE C C 13 176.32 0.20 . 1 . . . . . 141 ILE C . 28040 1 282 . 1 . 1 63 63 ILE CA C 13 63.76 0.20 . 1 . . . . . 141 ILE CA . 28040 1 283 . 1 . 1 63 63 ILE CB C 13 38.59 0.20 . 1 . . . . . 141 ILE CB . 28040 1 284 . 1 . 1 63 63 ILE N N 15 124.63 0.20 . 1 . . . . . 141 ILE N . 28040 1 285 . 1 . 1 64 64 VAL H H 1 9.24 0.03 . 1 . . . . . 142 VAL H . 28040 1 286 . 1 . 1 64 64 VAL C C 13 176.18 0.20 . 1 . . . . . 142 VAL C . 28040 1 287 . 1 . 1 64 64 VAL CA C 13 63.15 0.20 . 1 . . . . . 142 VAL CA . 28040 1 288 . 1 . 1 64 64 VAL CB C 13 33.39 0.20 . 1 . . . . . 142 VAL CB . 28040 1 289 . 1 . 1 64 64 VAL N N 15 125.41 0.20 . 1 . . . . . 142 VAL N . 28040 1 290 . 1 . 1 65 65 SER H H 1 8.13 0.03 . 1 . . . . . 143 SER H . 28040 1 291 . 1 . 1 65 65 SER C C 13 173.04 0.20 . 1 . . . . . 143 SER C . 28040 1 292 . 1 . 1 65 65 SER CA C 13 57.88 0.20 . 1 . . . . . 143 SER CA . 28040 1 293 . 1 . 1 65 65 SER CB C 13 64.78 0.20 . 1 . . . . . 143 SER CB . 28040 1 294 . 1 . 1 65 65 SER N N 15 114.78 0.20 . 1 . . . . . 143 SER N . 28040 1 295 . 1 . 1 66 66 LYS H H 1 8.61 0.03 . 1 . . . . . 144 LYS H . 28040 1 296 . 1 . 1 66 66 LYS C C 13 177.94 0.20 . 1 . . . . . 144 LYS C . 28040 1 297 . 1 . 1 66 66 LYS CA C 13 53.34 0.20 . 1 . . . . . 144 LYS CA . 28040 1 298 . 1 . 1 66 66 LYS CB C 13 31.26 0.20 . 1 . . . . . 144 LYS CB . 28040 1 299 . 1 . 1 66 66 LYS N N 15 124.34 0.20 . 1 . . . . . 144 LYS N . 28040 1 300 . 1 . 1 67 67 HIS H H 1 9.39 0.03 . 1 . . . . . 145 HIS H . 28040 1 301 . 1 . 1 67 67 HIS C C 13 173.68 0.20 . 1 . . . . . 145 HIS C . 28040 1 302 . 1 . 1 67 67 HIS CA C 13 56.62 0.20 . 1 . . . . . 145 HIS CA . 28040 1 303 . 1 . 1 67 67 HIS CB C 13 28.66 0.20 . 1 . . . . . 145 HIS CB . 28040 1 304 . 1 . 1 67 67 HIS N N 15 121.60 0.20 . 1 . . . . . 145 HIS N . 28040 1 305 . 1 . 1 68 68 LYS H H 1 8.34 0.03 . 1 . . . . . 146 LYS H . 28040 1 306 . 1 . 1 68 68 LYS C C 13 175.36 0.20 . 1 . . . . . 146 LYS C . 28040 1 307 . 1 . 1 68 68 LYS CA C 13 55.75 0.20 . 1 . . . . . 146 LYS CA . 28040 1 308 . 1 . 1 68 68 LYS CB C 13 33.69 0.20 . 1 . . . . . 146 LYS CB . 28040 1 309 . 1 . 1 68 68 LYS N N 15 123.24 0.20 . 1 . . . . . 146 LYS N . 28040 1 310 . 1 . 1 69 69 ASP H H 1 8.13 0.03 . 1 . . . . . 147 ASP H . 28040 1 311 . 1 . 1 69 69 ASP CA C 13 55.94 0.20 . 1 . . . . . 147 ASP CA . 28040 1 312 . 1 . 1 69 69 ASP CB C 13 42.25 0.20 . 1 . . . . . 147 ASP CB . 28040 1 313 . 1 . 1 69 69 ASP N N 15 127.84 0.20 . 1 . . . . . 147 ASP N . 28040 1 stop_ save_