data_34163 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34163 _Entry.Title ; Structure of DNA-binding HU protein from micoplasma Spiroplasma melliferum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-13 _Entry.Accession_date 2017-07-13 _Entry.Last_release_date 2017-07-24 _Entry.Original_release_date 2017-07-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1.2.6 _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 D. Altukhov D. A. . . 34163 2 A. Talyzina A. A. . . 34163 3 Y. Agapova Y. K. . . 34163 4 A. Vlaskina A. V. . . 34163 5 D. Korzhenevskiy D. A. . . 34163 6 E. Bocharov E. V. . . 34163 7 T. Rakitina T. V. . . 34163 8 V. Timofeev V. I. . . 34163 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA BINDING PROTEIN' . 34163 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34163 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 119 34163 '15N chemical shifts' 78 34163 '1H chemical shifts' 123 34163 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 . . 2019-08-23 2017-07-13 update BMRB 'update entry citation' 34163 1 . . 2017-08-18 2017-07-13 original author 'original release' 34163 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5OGU 'BMRB Entry Tracking System' 34163 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34163 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29283021 _Citation.Full_citation . _Citation.Title ; Structural plasticity and thermal stability of the histone-like protein from Spiroplasma melliferum are due to phenylalanine insertions into the conservative scaffold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. Struct. Dyn.' _Citation.Journal_name_full 'Journal of biomolecular structure & dynamics' _Citation.Journal_volume 36 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1538-0254 _Citation.Journal_CSD 0353 _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 4392 _Citation.Page_last 4404 _Citation.Year 2018 _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 Vladimir Timofeev V. I. . . 34163 1 2 Dmitry Altukhov D. A. . . 34163 1 3 Anna Talyzina A. A. . . 34163 1 4 Yulia Agapova Y. K. . . 34163 1 5 Anna Vlaskina A. V. . . 34163 1 6 Dmitry Korzhenevskiy D. A. . . 34163 1 7 'Sergey Yu' Kleymenov S. Y. . . 34163 1 8 Eduard Bocharov E. V. . . 34163 1 9 Tatiana Rakitina T. V. . . 34163 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34163 _Assembly.ID 1 _Assembly.Name 'DNA-binding protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, chain 1' 1 $entity_1 A A yes . . . . . . 34163 1 2 'entity_1, chain 2' 1 $entity_1 B B yes . . . . . . 34163 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34163 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA-binding protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMSKKELAAQIAEKFTDVL SKTHAEEITNFVFDHIKKAL VAGKEVSIAGFGKFAVTERA ARDGRNPSTGETIKIPASKS AKFKAGKQLKTDLNN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10291.794 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -1 GLY . 34163 1 2 0 HIS . 34163 1 3 1 MET . 34163 1 4 2 SER . 34163 1 5 3 LYS . 34163 1 6 4 LYS . 34163 1 7 5 GLU . 34163 1 8 6 LEU . 34163 1 9 7 ALA . 34163 1 10 8 ALA . 34163 1 11 9 GLN . 34163 1 12 10 ILE . 34163 1 13 11 ALA . 34163 1 14 12 GLU . 34163 1 15 13 LYS . 34163 1 16 14 PHE . 34163 1 17 15 THR . 34163 1 18 16 ASP . 34163 1 19 17 VAL . 34163 1 20 18 LEU . 34163 1 21 19 SER . 34163 1 22 20 LYS . 34163 1 23 21 THR . 34163 1 24 22 HIS . 34163 1 25 23 ALA . 34163 1 26 24 GLU . 34163 1 27 25 GLU . 34163 1 28 26 ILE . 34163 1 29 27 THR . 34163 1 30 28 ASN . 34163 1 31 29 PHE . 34163 1 32 30 VAL . 34163 1 33 31 PHE . 34163 1 34 32 ASP . 34163 1 35 33 HIS . 34163 1 36 34 ILE . 34163 1 37 35 LYS . 34163 1 38 36 LYS . 34163 1 39 37 ALA . 34163 1 40 38 LEU . 34163 1 41 39 VAL . 34163 1 42 40 ALA . 34163 1 43 41 GLY . 34163 1 44 42 LYS . 34163 1 45 43 GLU . 34163 1 46 44 VAL . 34163 1 47 45 SER . 34163 1 48 46 ILE . 34163 1 49 47 ALA . 34163 1 50 48 GLY . 34163 1 51 49 PHE . 34163 1 52 50 GLY . 34163 1 53 51 LYS . 34163 1 54 52 PHE . 34163 1 55 53 ALA . 34163 1 56 54 VAL . 34163 1 57 55 THR . 34163 1 58 56 GLU . 34163 1 59 57 ARG . 34163 1 60 58 ALA . 34163 1 61 59 ALA . 34163 1 62 60 ARG . 34163 1 63 61 ASP . 34163 1 64 62 GLY . 34163 1 65 63 ARG . 34163 1 66 64 ASN . 34163 1 67 65 PRO . 34163 1 68 66 SER . 34163 1 69 67 THR . 34163 1 70 68 GLY . 34163 1 71 69 GLU . 34163 1 72 70 THR . 34163 1 73 71 ILE . 34163 1 74 72 LYS . 34163 1 75 73 ILE . 34163 1 76 74 PRO . 34163 1 77 75 ALA . 34163 1 78 76 SER . 34163 1 79 77 LYS . 34163 1 80 78 SER . 34163 1 81 79 ALA . 34163 1 82 80 LYS . 34163 1 83 81 PHE . 34163 1 84 82 LYS . 34163 1 85 83 ALA . 34163 1 86 84 GLY . 34163 1 87 85 LYS . 34163 1 88 86 GLN . 34163 1 89 87 LEU . 34163 1 90 88 LYS . 34163 1 91 89 THR . 34163 1 92 90 ASP . 34163 1 93 91 LEU . 34163 1 94 92 ASN . 34163 1 95 93 ASN . 34163 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 34163 1 . HIS 2 2 34163 1 . MET 3 3 34163 1 . SER 4 4 34163 1 . LYS 5 5 34163 1 . LYS 6 6 34163 1 . GLU 7 7 34163 1 . LEU 8 8 34163 1 . ALA 9 9 34163 1 . ALA 10 10 34163 1 . GLN 11 11 34163 1 . ILE 12 12 34163 1 . ALA 13 13 34163 1 . GLU 14 14 34163 1 . LYS 15 15 34163 1 . PHE 16 16 34163 1 . THR 17 17 34163 1 . ASP 18 18 34163 1 . VAL 19 19 34163 1 . LEU 20 20 34163 1 . SER 21 21 34163 1 . LYS 22 22 34163 1 . THR 23 23 34163 1 . HIS 24 24 34163 1 . ALA 25 25 34163 1 . GLU 26 26 34163 1 . GLU 27 27 34163 1 . ILE 28 28 34163 1 . THR 29 29 34163 1 . ASN 30 30 34163 1 . PHE 31 31 34163 1 . VAL 32 32 34163 1 . PHE 33 33 34163 1 . ASP 34 34 34163 1 . HIS 35 35 34163 1 . ILE 36 36 34163 1 . LYS 37 37 34163 1 . LYS 38 38 34163 1 . ALA 39 39 34163 1 . LEU 40 40 34163 1 . VAL 41 41 34163 1 . ALA 42 42 34163 1 . GLY 43 43 34163 1 . LYS 44 44 34163 1 . GLU 45 45 34163 1 . VAL 46 46 34163 1 . SER 47 47 34163 1 . ILE 48 48 34163 1 . ALA 49 49 34163 1 . GLY 50 50 34163 1 . PHE 51 51 34163 1 . GLY 52 52 34163 1 . LYS 53 53 34163 1 . PHE 54 54 34163 1 . ALA 55 55 34163 1 . VAL 56 56 34163 1 . THR 57 57 34163 1 . GLU 58 58 34163 1 . ARG 59 59 34163 1 . ALA 60 60 34163 1 . ALA 61 61 34163 1 . ARG 62 62 34163 1 . ASP 63 63 34163 1 . GLY 64 64 34163 1 . ARG 65 65 34163 1 . ASN 66 66 34163 1 . PRO 67 67 34163 1 . SER 68 68 34163 1 . THR 69 69 34163 1 . GLY 70 70 34163 1 . GLU 71 71 34163 1 . THR 72 72 34163 1 . ILE 73 73 34163 1 . LYS 74 74 34163 1 . ILE 75 75 34163 1 . PRO 76 76 34163 1 . ALA 77 77 34163 1 . SER 78 78 34163 1 . LYS 79 79 34163 1 . SER 80 80 34163 1 . ALA 81 81 34163 1 . LYS 82 82 34163 1 . PHE 83 83 34163 1 . LYS 84 84 34163 1 . ALA 85 85 34163 1 . GLY 86 86 34163 1 . LYS 87 87 34163 1 . GLN 88 88 34163 1 . LEU 89 89 34163 1 . LYS 90 90 34163 1 . THR 91 91 34163 1 . ASP 92 92 34163 1 . LEU 93 93 34163 1 . ASN 94 94 34163 1 . ASN 95 95 34163 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 34163 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 570509 orgamism . 'Spiroplasma melliferum KC3' 'Spiroplasma melliferum KC3' . . Bacteria . Spiroplasma Melliferum . . . . . . . . . . . SPM_000560 . 34163 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 34163 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34163 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34163 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 % [U-2H] D2O, 95% H2O/5% D2O' _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 entity_1 na . . 1 $entity_1 . . . . . mM . . . . 34163 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 34163 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 34163 _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' 0.375 . M 34163 1 pH 6.7 . pH 34163 1 pressure 1 . atm 34163 1 temperature 303 . K 34163 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34163 _Software.ID 1 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Herman Berendsen's group, department of Biophysical Chemistry of Groningen University" . . 34163 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34163 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34163 _Software.ID 2 _Software.Type . _Software.Name TALOS++ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34163 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34163 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34163 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34163 _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 NMR_spectrometer_1 Agilent 'Uniform NMR System' . 700 . . . 34163 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 34163 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34163 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34163 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34163 _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 0.000 internal indirect 0.25144953 . . . . . 34163 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34163 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34163 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34163 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34163 1 2 '2D 1H-13C HSQC' . . . 34163 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.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 6 6 LYS H H 1 8.194 0.020 . . . . . . A 4 LYS H . 34163 1 2 . 1 1 6 6 LYS HA H 1 3.577 0.020 . . . . . . A 4 LYS HA . 34163 1 3 . 1 1 6 6 LYS CA C 13 59.001 0.400 . . . . . . A 4 LYS CA . 34163 1 4 . 1 1 6 6 LYS CB C 13 31.762 0.400 . . . . . . A 4 LYS CB . 34163 1 5 . 1 1 6 6 LYS N N 15 118.812 0.400 . . . . . . A 4 LYS N . 34163 1 6 . 1 1 7 7 GLU H H 1 7.841 0.020 . . . . . . A 5 GLU H . 34163 1 7 . 1 1 7 7 GLU HA H 1 4.09 0.020 . . . . . . A 5 GLU HA . 34163 1 8 . 1 1 7 7 GLU CA C 13 58.575 0.400 . . . . . . A 5 GLU CA . 34163 1 9 . 1 1 7 7 GLU CB C 13 29.324 0.400 . . . . . . A 5 GLU CB . 34163 1 10 . 1 1 7 7 GLU N N 15 119.921 0.400 . . . . . . A 5 GLU N . 34163 1 11 . 1 1 8 8 LEU H H 1 7.816 0.020 . . . . . . A 6 LEU H . 34163 1 12 . 1 1 8 8 LEU HA H 1 4.04 0.020 . . . . . . A 6 LEU HA . 34163 1 13 . 1 1 8 8 LEU CA C 13 57.703 0.400 . . . . . . A 6 LEU CA . 34163 1 14 . 1 1 8 8 LEU CB C 13 40.55 0.400 . . . . . . A 6 LEU CB . 34163 1 15 . 1 1 8 8 LEU N N 15 120.555 0.400 . . . . . . A 6 LEU N . 34163 1 16 . 1 1 9 9 ALA H H 1 8.471 0.020 . . . . . . A 7 ALA H . 34163 1 17 . 1 1 9 9 ALA CA C 13 55.148 0.400 . . . . . . A 7 ALA CA . 34163 1 18 . 1 1 9 9 ALA CB C 13 17.649 0.400 . . . . . . A 7 ALA CB . 34163 1 19 . 1 1 9 9 ALA N N 15 120.485 0.400 . . . . . . A 7 ALA N . 34163 1 20 . 1 1 10 10 ALA H H 1 7.718 0.020 . . . . . . A 8 ALA H . 34163 1 21 . 1 1 10 10 ALA HA H 1 4.007 0.020 . . . . . . A 8 ALA HA . 34163 1 22 . 1 1 10 10 ALA CA C 13 54.587 0.400 . . . . . . A 8 ALA CA . 34163 1 23 . 1 1 10 10 ALA CB C 13 17.456 0.400 . . . . . . A 8 ALA CB . 34163 1 24 . 1 1 10 10 ALA N N 15 119.352 0.400 . . . . . . A 8 ALA N . 34163 1 25 . 1 1 11 11 GLN H H 1 8.013 0.020 . . . . . . A 9 GLN H . 34163 1 26 . 1 1 11 11 GLN HA H 1 4.073 0.020 . . . . . . A 9 GLN HA . 34163 1 27 . 1 1 11 11 GLN CA C 13 58.637 0.400 . . . . . . A 9 GLN CA . 34163 1 28 . 1 1 11 11 GLN CB C 13 27.848 0.400 . . . . . . A 9 GLN CB . 34163 1 29 . 1 1 11 11 GLN N N 15 118.09 0.400 . . . . . . A 9 GLN N . 34163 1 30 . 1 1 12 12 ILE H H 1 8.589 0.020 . . . . . . A 10 ILE H . 34163 1 31 . 1 1 12 12 ILE HA H 1 3.462 0.020 . . . . . . A 10 ILE HA . 34163 1 32 . 1 1 12 12 ILE CA C 13 65.368 0.400 . . . . . . A 10 ILE CA . 34163 1 33 . 1 1 12 12 ILE CB C 13 37.471 0.400 . . . . . . A 10 ILE CB . 34163 1 34 . 1 1 12 12 ILE N N 15 120.382 0.400 . . . . . . A 10 ILE N . 34163 1 35 . 1 1 13 13 ALA H H 1 8.361 0.020 . . . . . . A 11 ALA H . 34163 1 36 . 1 1 13 13 ALA HA H 1 3.652 0.020 . . . . . . A 11 ALA HA . 34163 1 37 . 1 1 13 13 ALA CA C 13 54.709 0.400 . . . . . . A 11 ALA CA . 34163 1 38 . 1 1 13 13 ALA CB C 13 17.52 0.400 . . . . . . A 11 ALA CB . 34163 1 39 . 1 1 13 13 ALA N N 15 120.561 0.400 . . . . . . A 11 ALA N . 34163 1 40 . 1 1 14 14 GLU H H 1 7.595 0.020 . . . . . . A 12 GLU H . 34163 1 41 . 1 1 14 14 GLU HA H 1 3.974 0.020 . . . . . . A 12 GLU HA . 34163 1 42 . 1 1 14 14 GLU CA C 13 58.201 0.400 . . . . . . A 12 GLU CA . 34163 1 43 . 1 1 14 14 GLU CB C 13 29.581 0.400 . . . . . . A 12 GLU CB . 34163 1 44 . 1 1 14 14 GLU N N 15 114.766 0.400 . . . . . . A 12 GLU N . 34163 1 45 . 1 1 15 15 LYS H H 1 7.856 0.020 . . . . . . A 13 LYS H . 34163 1 46 . 1 1 15 15 LYS HA H 1 3.834 0.020 . . . . . . A 13 LYS HA . 34163 1 47 . 1 1 15 15 LYS CA C 13 57.204 0.400 . . . . . . A 13 LYS CA . 34163 1 48 . 1 1 15 15 LYS CB C 13 31.569 0.400 . . . . . . A 13 LYS CB . 34163 1 49 . 1 1 15 15 LYS N N 15 119.235 0.400 . . . . . . A 13 LYS N . 34163 1 50 . 1 1 16 16 PHE H H 1 7.864 0.020 . . . . . . A 14 PHE H . 34163 1 51 . 1 1 16 16 PHE HA H 1 4.685 0.020 . . . . . . A 14 PHE HA . 34163 1 52 . 1 1 16 16 PHE CA C 13 56.612 0.400 . . . . . . A 14 PHE CA . 34163 1 53 . 1 1 16 16 PHE CB C 13 36.637 0.400 . . . . . . A 14 PHE CB . 34163 1 54 . 1 1 16 16 PHE N N 15 114.764 0.400 . . . . . . A 14 PHE N . 34163 1 55 . 1 1 17 17 THR H H 1 6.798 0.020 . . . . . . A 15 THR H . 34163 1 56 . 1 1 17 17 THR HA H 1 4.296 0.020 . . . . . . A 15 THR HA . 34163 1 57 . 1 1 17 17 THR CA C 13 64.184 0.400 . . . . . . A 15 THR CA . 34163 1 58 . 1 1 17 17 THR CB C 13 68.904 0.400 . . . . . . A 15 THR CB . 34163 1 59 . 1 1 17 17 THR N N 15 115.568 0.400 . . . . . . A 15 THR N . 34163 1 60 . 1 1 18 18 ASP H H 1 8.713 0.020 . . . . . . A 16 ASP H . 34163 1 61 . 1 1 18 18 ASP HA H 1 4.47 0.020 . . . . . . A 16 ASP HA . 34163 1 62 . 1 1 18 18 ASP CA C 13 55.366 0.400 . . . . . . A 16 ASP CA . 34163 1 63 . 1 1 18 18 ASP CB C 13 39.844 0.400 . . . . . . A 16 ASP CB . 34163 1 64 . 1 1 18 18 ASP N N 15 117.676 0.400 . . . . . . A 16 ASP N . 34163 1 65 . 1 1 19 19 VAL H H 1 7.831 0.020 . . . . . . A 17 VAL H . 34163 1 66 . 1 1 19 19 VAL HA H 1 4.181 0.020 . . . . . . A 17 VAL HA . 34163 1 67 . 1 1 19 19 VAL CA C 13 62.189 0.400 . . . . . . A 17 VAL CA . 34163 1 68 . 1 1 19 19 VAL CB C 13 34.007 0.400 . . . . . . A 17 VAL CB . 34163 1 69 . 1 1 19 19 VAL N N 15 114.619 0.400 . . . . . . A 17 VAL N . 34163 1 70 . 1 1 20 20 LEU H H 1 8.087 0.020 . . . . . . A 18 LEU H . 34163 1 71 . 1 1 20 20 LEU HA H 1 4.858 0.020 . . . . . . A 18 LEU HA . 34163 1 72 . 1 1 20 20 LEU CA C 13 53.122 0.400 . . . . . . A 18 LEU CA . 34163 1 73 . 1 1 20 20 LEU CB C 13 44.271 0.400 . . . . . . A 18 LEU CB . 34163 1 74 . 1 1 20 20 LEU N N 15 118.232 0.400 . . . . . . A 18 LEU N . 34163 1 75 . 1 1 21 21 SER H H 1 9.491 0.020 . . . . . . A 19 SER H . 34163 1 76 . 1 1 21 21 SER HA H 1 4.619 0.020 . . . . . . A 19 SER HA . 34163 1 77 . 1 1 21 21 SER CA C 13 56.363 0.400 . . . . . . A 19 SER CA . 34163 1 78 . 1 1 21 21 SER CB C 13 65.44 0.400 . . . . . . A 19 SER CB . 34163 1 79 . 1 1 21 21 SER N N 15 119.583 0.400 . . . . . . A 19 SER N . 34163 1 80 . 1 1 22 22 LYS H H 1 8.837 0.020 . . . . . . A 20 LYS H . 34163 1 81 . 1 1 22 22 LYS HA H 1 3.42 0.020 . . . . . . A 20 LYS HA . 34163 1 82 . 1 1 22 22 LYS CA C 13 59.915 0.400 . . . . . . A 20 LYS CA . 34163 1 83 . 1 1 22 22 LYS N N 15 121.334 0.400 . . . . . . A 20 LYS N . 34163 1 84 . 1 1 23 23 THR H H 1 7.882 0.020 . . . . . . A 21 THR H . 34163 1 85 . 1 1 23 23 THR CA C 13 65.523 0.400 . . . . . . A 21 THR CA . 34163 1 86 . 1 1 23 23 THR CB C 13 68.125 0.400 . . . . . . A 21 THR CB . 34163 1 87 . 1 1 23 23 THR N N 15 113.627 0.400 . . . . . . A 21 THR N . 34163 1 88 . 1 1 24 24 HIS H H 1 7.646 0.020 . . . . . . A 22 HIS H . 34163 1 89 . 1 1 24 24 HIS HA H 1 4.363 0.020 . . . . . . A 22 HIS HA . 34163 1 90 . 1 1 24 24 HIS CA C 13 59.35 0.400 . . . . . . A 22 HIS CA . 34163 1 91 . 1 1 24 24 HIS CB C 13 31.234 0.400 . . . . . . A 22 HIS CB . 34163 1 92 . 1 1 24 24 HIS N N 15 121.681 0.400 . . . . . . A 22 HIS N . 34163 1 93 . 1 1 25 25 ALA H H 1 8.515 0.020 . . . . . . A 23 ALA H . 34163 1 94 . 1 1 25 25 ALA HA H 1 3.726 0.020 . . . . . . A 23 ALA HA . 34163 1 95 . 1 1 25 25 ALA CA C 13 55.49 0.400 . . . . . . A 23 ALA CA . 34163 1 96 . 1 1 25 25 ALA CB C 13 17.898 0.400 . . . . . . A 23 ALA CB . 34163 1 97 . 1 1 25 25 ALA N N 15 120.852 0.400 . . . . . . A 23 ALA N . 34163 1 98 . 1 1 26 26 GLU H H 1 8.178 0.020 . . . . . . A 24 GLU H . 34163 1 99 . 1 1 26 26 GLU HA H 1 3.792 0.020 . . . . . . A 24 GLU HA . 34163 1 100 . 1 1 26 26 GLU CA C 13 59.65 0.400 . . . . . . A 24 GLU CA . 34163 1 101 . 1 1 26 26 GLU CB C 13 28.679 0.400 . . . . . . A 24 GLU CB . 34163 1 102 . 1 1 26 26 GLU N N 15 120.616 0.400 . . . . . . A 24 GLU N . 34163 1 103 . 1 1 27 27 GLU H H 1 8.165 0.020 . . . . . . A 25 GLU H . 34163 1 104 . 1 1 27 27 GLU HA H 1 4.148 0.020 . . . . . . A 25 GLU HA . 34163 1 105 . 1 1 27 27 GLU CA C 13 59.742 0.400 . . . . . . A 25 GLU CA . 34163 1 106 . 1 1 27 27 GLU CB C 13 29.489 0.400 . . . . . . A 25 GLU CB . 34163 1 107 . 1 1 27 27 GLU N N 15 120.668 0.400 . . . . . . A 25 GLU N . 34163 1 108 . 1 1 28 28 ILE H H 1 8.811 0.020 . . . . . . A 26 ILE H . 34163 1 109 . 1 1 28 28 ILE HA H 1 4.671 0.020 . . . . . . A 26 ILE HA . 34163 1 110 . 1 1 28 28 ILE CA C 13 65.149 0.400 . . . . . . A 26 ILE CA . 34163 1 111 . 1 1 28 28 ILE CB C 13 37.599 0.400 . . . . . . A 26 ILE CB . 34163 1 112 . 1 1 28 28 ILE N N 15 121.133 0.400 . . . . . . A 26 ILE N . 34163 1 113 . 1 1 29 29 THR H H 1 7.941 0.020 . . . . . . A 27 THR H . 34163 1 114 . 1 1 29 29 THR HA H 1 3.528 0.020 . . . . . . A 27 THR HA . 34163 1 115 . 1 1 29 29 THR CA C 13 68.546 0.400 . . . . . . A 27 THR CA . 34163 1 116 . 1 1 29 29 THR CB C 13 67.429 0.400 . . . . . . A 27 THR CB . 34163 1 117 . 1 1 29 29 THR N N 15 117.254 0.400 . . . . . . A 27 THR N . 34163 1 118 . 1 1 30 30 ASN H H 1 8.346 0.020 . . . . . . A 28 ASN H . 34163 1 119 . 1 1 30 30 ASN HA H 1 4.39 0.020 . . . . . . A 28 ASN HA . 34163 1 120 . 1 1 30 30 ASN CA C 13 56.207 0.400 . . . . . . A 28 ASN CA . 34163 1 121 . 1 1 30 30 ASN CB C 13 37.278 0.400 . . . . . . A 28 ASN CB . 34163 1 122 . 1 1 30 30 ASN N N 15 119.921 0.400 . . . . . . A 28 ASN N . 34163 1 123 . 1 1 31 31 PHE H H 1 8.199 0.020 . . . . . . A 29 PHE H . 34163 1 124 . 1 1 31 31 PHE HA H 1 4.418 0.020 . . . . . . A 29 PHE HA . 34163 1 125 . 1 1 31 31 PHE CA C 13 61.255 0.400 . . . . . . A 29 PHE CA . 34163 1 126 . 1 1 31 31 PHE CB C 13 39.01 0.400 . . . . . . A 29 PHE CB . 34163 1 127 . 1 1 31 31 PHE N N 15 121.308 0.400 . . . . . . A 29 PHE N . 34163 1 128 . 1 1 32 32 VAL H H 1 8.781 0.020 . . . . . . A 30 VAL H . 34163 1 129 . 1 1 32 32 VAL HA H 1 3.419 0.020 . . . . . . A 30 VAL HA . 34163 1 130 . 1 1 32 32 VAL CA C 13 66.707 0.400 . . . . . . A 30 VAL CA . 34163 1 131 . 1 1 32 32 VAL CB C 13 31.056 0.400 . . . . . . A 30 VAL CB . 34163 1 132 . 1 1 32 32 VAL N N 15 119.361 0.400 . . . . . . A 30 VAL N . 34163 1 133 . 1 1 33 33 PHE H H 1 8.503 0.020 . . . . . . A 31 PHE H . 34163 1 134 . 1 1 33 33 PHE CA C 13 62.407 0.400 . . . . . . A 31 PHE CA . 34163 1 135 . 1 1 33 33 PHE CB C 13 38.241 0.400 . . . . . . A 31 PHE CB . 34163 1 136 . 1 1 33 33 PHE N N 15 118.678 0.400 . . . . . . A 31 PHE N . 34163 1 137 . 1 1 34 34 ASP H H 1 8.314 0.020 . . . . . . A 32 ASP H . 34163 1 138 . 1 1 34 34 ASP HA H 1 4.384 0.020 . . . . . . A 32 ASP HA . 34163 1 139 . 1 1 34 34 ASP CA C 13 57.266 0.400 . . . . . . A 32 ASP CA . 34163 1 140 . 1 1 34 34 ASP CB C 13 40.037 0.400 . . . . . . A 32 ASP CB . 34163 1 141 . 1 1 34 34 ASP N N 15 120.383 0.400 . . . . . . A 32 ASP N . 34163 1 142 . 1 1 35 35 HIS H H 1 8.084 0.020 . . . . . . A 33 HIS H . 34163 1 143 . 1 1 35 35 HIS HA H 1 3.843 0.020 . . . . . . A 33 HIS HA . 34163 1 144 . 1 1 35 35 HIS CA C 13 60.201 0.400 . . . . . . A 33 HIS CA . 34163 1 145 . 1 1 35 35 HIS CB C 13 29.709 0.400 . . . . . . A 33 HIS CB . 34163 1 146 . 1 1 35 35 HIS N N 15 120.359 0.400 . . . . . . A 33 HIS N . 34163 1 147 . 1 1 36 36 ILE H H 1 8.166 0.020 . . . . . . A 34 ILE H . 34163 1 148 . 1 1 36 36 ILE HA H 1 3.487 0.020 . . . . . . A 34 ILE HA . 34163 1 149 . 1 1 36 36 ILE CA C 13 60.149 0.400 . . . . . . A 34 ILE CA . 34163 1 150 . 1 1 36 36 ILE N N 15 119.379 0.400 . . . . . . A 34 ILE N . 34163 1 151 . 1 1 37 37 LYS H H 1 7.838 0.020 . . . . . . A 35 LYS H . 34163 1 152 . 1 1 37 37 LYS CA C 13 59.058 0.400 . . . . . . A 35 LYS CA . 34163 1 153 . 1 1 37 37 LYS CB C 13 31.826 0.400 . . . . . . A 35 LYS CB . 34163 1 154 . 1 1 37 37 LYS N N 15 116.828 0.400 . . . . . . A 35 LYS N . 34163 1 155 . 1 1 38 38 LYS H H 1 7.728 0.020 . . . . . . A 36 LYS H . 34163 1 156 . 1 1 38 38 LYS CA C 13 58.533 0.400 . . . . . . A 36 LYS CA . 34163 1 157 . 1 1 38 38 LYS CB C 13 32.018 0.400 . . . . . . A 36 LYS CB . 34163 1 158 . 1 1 38 38 LYS N N 15 116.975 0.400 . . . . . . A 36 LYS N . 34163 1 159 . 1 1 39 39 ALA H H 1 7.582 0.020 . . . . . . A 37 ALA H . 34163 1 160 . 1 1 39 39 ALA HA H 1 3.973 0.020 . . . . . . A 37 ALA HA . 34163 1 161 . 1 1 39 39 ALA CA C 13 53.932 0.400 . . . . . . A 37 ALA CA . 34163 1 162 . 1 1 39 39 ALA CB C 13 17.713 0.400 . . . . . . A 37 ALA CB . 34163 1 163 . 1 1 39 39 ALA N N 15 121.609 0.400 . . . . . . A 37 ALA N . 34163 1 164 . 1 1 40 40 LEU H H 1 7.912 0.020 . . . . . . A 38 LEU H . 34163 1 165 . 1 1 40 40 LEU HA H 1 4.089 0.020 . . . . . . A 38 LEU HA . 34163 1 166 . 1 1 40 40 LEU CA C 13 56.269 0.400 . . . . . . A 38 LEU CA . 34163 1 167 . 1 1 40 40 LEU CB C 13 41.576 0.400 . . . . . . A 38 LEU CB . 34163 1 168 . 1 1 40 40 LEU N N 15 117.963 0.400 . . . . . . A 38 LEU N . 34163 1 169 . 1 1 41 41 VAL H H 1 8.047 0.020 . . . . . . A 39 VAL H . 34163 1 170 . 1 1 41 41 VAL CA C 13 64.011 0.400 . . . . . . A 39 VAL CA . 34163 1 171 . 1 1 41 41 VAL N N 15 118.45 0.400 . . . . . . A 39 VAL N . 34163 1 172 . 1 1 42 42 ALA H H 1 7.716 0.020 . . . . . . A 40 ALA H . 34163 1 173 . 1 1 42 42 ALA CA C 13 52.312 0.400 . . . . . . A 40 ALA CA . 34163 1 174 . 1 1 42 42 ALA N N 15 122.524 0.400 . . . . . . A 40 ALA N . 34163 1 175 . 1 1 43 43 GLY H H 1 8 0.020 . . . . . . A 41 GLY H . 34163 1 176 . 1 1 43 43 GLY CA C 13 45.146 0.400 . . . . . . A 41 GLY CA . 34163 1 177 . 1 1 43 43 GLY N N 15 106.899 0.400 . . . . . . A 41 GLY N . 34163 1 178 . 1 1 44 44 LYS H H 1 7.765 0.020 . . . . . . A 42 LYS H . 34163 1 179 . 1 1 44 44 LYS CA C 13 57.058 0.400 . . . . . . A 42 LYS CA . 34163 1 180 . 1 1 44 44 LYS CB C 13 30.799 0.400 . . . . . . A 42 LYS CB . 34163 1 181 . 1 1 44 44 LYS N N 15 125.548 0.400 . . . . . . A 42 LYS N . 34163 1 182 . 1 1 51 51 PHE H H 1 8.482 0.020 . . . . . . A 49 PHE H . 34163 1 183 . 1 1 51 51 PHE HA H 1 4.801 0.020 . . . . . . A 49 PHE HA . 34163 1 184 . 1 1 51 51 PHE CA C 13 59.546 0.400 . . . . . . A 49 PHE CA . 34163 1 185 . 1 1 51 51 PHE N N 15 120.904 0.400 . . . . . . A 49 PHE N . 34163 1 186 . 1 1 52 52 GLY H H 1 8.517 0.020 . . . . . . A 50 GLY H . 34163 1 187 . 1 1 52 52 GLY HA3 H 1 3.664 0.020 . . . . . . A 50 GLY HA3 . 34163 1 188 . 1 1 52 52 GLY CA C 13 45.894 0.400 . . . . . . A 50 GLY CA . 34163 1 189 . 1 1 52 52 GLY N N 15 107.823 0.400 . . . . . . A 50 GLY N . 34163 1 190 . 1 1 53 53 LYS H H 1 7.842 0.020 . . . . . . A 51 LYS H . 34163 1 191 . 1 1 53 53 LYS CA C 13 53.678 0.400 . . . . . . A 51 LYS CA . 34163 1 192 . 1 1 53 53 LYS N N 15 118.713 0.400 . . . . . . A 51 LYS N . 34163 1 193 . 1 1 54 54 PHE H H 1 9.767 0.020 . . . . . . A 52 PHE H . 34163 1 194 . 1 1 54 54 PHE CA C 13 55.74 0.400 . . . . . . A 52 PHE CA . 34163 1 195 . 1 1 54 54 PHE N N 15 121.447 0.400 . . . . . . A 52 PHE N . 34163 1 196 . 1 1 55 55 ALA H H 1 8.848 0.020 . . . . . . A 53 ALA H . 34163 1 197 . 1 1 55 55 ALA HA H 1 4.801 0.020 . . . . . . A 53 ALA HA . 34163 1 198 . 1 1 55 55 ALA CA C 13 50.661 0.400 . . . . . . A 53 ALA CA . 34163 1 199 . 1 1 55 55 ALA CB C 13 22.396 0.400 . . . . . . A 53 ALA CB . 34163 1 200 . 1 1 55 55 ALA N N 15 122.62 0.400 . . . . . . A 53 ALA N . 34163 1 201 . 1 1 56 56 VAL H H 1 9.048 0.020 . . . . . . A 54 VAL H . 34163 1 202 . 1 1 56 56 VAL HA H 1 4.743 0.020 . . . . . . A 54 VAL HA . 34163 1 203 . 1 1 56 56 VAL CA C 13 61.784 0.400 . . . . . . A 54 VAL CA . 34163 1 204 . 1 1 56 56 VAL N N 15 121.714 0.400 . . . . . . A 54 VAL N . 34163 1 205 . 1 1 57 57 THR H H 1 8.005 0.020 . . . . . . A 55 THR H . 34163 1 206 . 1 1 57 57 THR HA H 1 4.038 0.020 . . . . . . A 55 THR HA . 34163 1 207 . 1 1 57 57 THR CA C 13 58.108 0.400 . . . . . . A 55 THR CA . 34163 1 208 . 1 1 57 57 THR N N 15 121.329 0.400 . . . . . . A 55 THR N . 34163 1 209 . 1 1 58 58 GLU H H 1 8.526 0.020 . . . . . . A 56 GLU H . 34163 1 210 . 1 1 58 58 GLU CA C 13 54.929 0.400 . . . . . . A 56 GLU CA . 34163 1 211 . 1 1 58 58 GLU N N 15 119.799 0.400 . . . . . . A 56 GLU N . 34163 1 212 . 1 1 59 59 ARG H H 1 7.881 0.020 . . . . . . A 57 ARG H . 34163 1 213 . 1 1 59 59 ARG CA C 13 54.618 0.400 . . . . . . A 57 ARG CA . 34163 1 214 . 1 1 59 59 ARG N N 15 119.652 0.400 . . . . . . A 57 ARG N . 34163 1 215 . 1 1 60 60 ALA H H 1 8.362 0.020 . . . . . . A 58 ALA H . 34163 1 216 . 1 1 60 60 ALA CA C 13 51.627 0.400 . . . . . . A 58 ALA CA . 34163 1 217 . 1 1 60 60 ALA N N 15 126.199 0.400 . . . . . . A 58 ALA N . 34163 1 218 . 1 1 61 61 ALA H H 1 8.534 0.020 . . . . . . A 59 ALA H . 34163 1 219 . 1 1 61 61 ALA CA C 13 52.298 0.400 . . . . . . A 59 ALA CA . 34163 1 220 . 1 1 61 61 ALA N N 15 123.487 0.400 . . . . . . A 59 ALA N . 34163 1 221 . 1 1 62 62 ARG H H 1 8.589 0.020 . . . . . . A 60 ARG H . 34163 1 222 . 1 1 62 62 ARG CA C 13 54.524 0.400 . . . . . . A 60 ARG CA . 34163 1 223 . 1 1 62 62 ARG N N 15 118.882 0.400 . . . . . . A 60 ARG N . 34163 1 224 . 1 1 63 63 ASP H H 1 8.405 0.020 . . . . . . A 61 ASP H . 34163 1 225 . 1 1 63 63 ASP CA C 13 53.532 0.400 . . . . . . A 61 ASP CA . 34163 1 226 . 1 1 63 63 ASP N N 15 120.711 0.400 . . . . . . A 61 ASP N . 34163 1 227 . 1 1 64 64 GLY H H 1 8.841 0.020 . . . . . . A 62 GLY H . 34163 1 228 . 1 1 64 64 GLY CA C 13 44.18 0.400 . . . . . . A 62 GLY CA . 34163 1 229 . 1 1 64 64 GLY N N 15 110.169 0.400 . . . . . . A 62 GLY N . 34163 1 230 . 1 1 68 68 SER H H 1 8.342 0.020 . . . . . . A 66 SER H . 34163 1 231 . 1 1 68 68 SER CA C 13 59.759 0.400 . . . . . . A 66 SER CA . 34163 1 232 . 1 1 68 68 SER N N 15 113.013 0.400 . . . . . . A 66 SER N . 34163 1 233 . 1 1 69 69 THR H H 1 7.432 0.020 . . . . . . A 67 THR H . 34163 1 234 . 1 1 69 69 THR CA C 13 61.068 0.400 . . . . . . A 67 THR CA . 34163 1 235 . 1 1 69 69 THR N N 15 108.578 0.400 . . . . . . A 67 THR N . 34163 1 236 . 1 1 70 70 GLY H H 1 8.484 0.020 . . . . . . A 68 GLY H . 34163 1 237 . 1 1 70 70 GLY CA C 13 45.177 0.400 . . . . . . A 68 GLY CA . 34163 1 238 . 1 1 70 70 GLY N N 15 110.926 0.400 . . . . . . A 68 GLY N . 34163 1 239 . 1 1 71 71 GLU H H 1 7.876 0.020 . . . . . . A 69 GLU H . 34163 1 240 . 1 1 71 71 GLU CA C 13 55.989 0.400 . . . . . . A 69 GLU CA . 34163 1 241 . 1 1 71 71 GLU CB C 13 30.797 0.400 . . . . . . A 69 GLU CB . 34163 1 242 . 1 1 71 71 GLU N N 15 120.233 0.400 . . . . . . A 69 GLU N . 34163 1 243 . 1 1 72 72 THR H H 1 8.658 0.020 . . . . . . A 70 THR H . 34163 1 244 . 1 1 72 72 THR CA C 13 62.906 0.400 . . . . . . A 70 THR CA . 34163 1 245 . 1 1 72 72 THR CB C 13 69.097 0.400 . . . . . . A 70 THR CB . 34163 1 246 . 1 1 72 72 THR N N 15 118.721 0.400 . . . . . . A 70 THR N . 34163 1 247 . 1 1 73 73 ILE H H 1 8.285 0.020 . . . . . . A 71 ILE H . 34163 1 248 . 1 1 73 73 ILE HA H 1 4.412 0.020 . . . . . . A 71 ILE HA . 34163 1 249 . 1 1 73 73 ILE CA C 13 59.229 0.400 . . . . . . A 71 ILE CA . 34163 1 250 . 1 1 73 73 ILE CB C 13 40.871 0.400 . . . . . . A 71 ILE CB . 34163 1 251 . 1 1 73 73 ILE N N 15 123.579 0.400 . . . . . . A 71 ILE N . 34163 1 252 . 1 1 74 74 LYS H H 1 8.469 0.020 . . . . . . A 72 LYS H . 34163 1 253 . 1 1 74 74 LYS CA C 13 54.805 0.400 . . . . . . A 72 LYS CA . 34163 1 254 . 1 1 74 74 LYS CB C 13 31.826 0.400 . . . . . . A 72 LYS CB . 34163 1 255 . 1 1 74 74 LYS N N 15 124.258 0.400 . . . . . . A 72 LYS N . 34163 1 256 . 1 1 75 75 ILE H H 1 8.971 0.020 . . . . . . A 73 ILE H . 34163 1 257 . 1 1 75 75 ILE HA H 1 4.437 0.020 . . . . . . A 73 ILE HA . 34163 1 258 . 1 1 75 75 ILE CA C 13 57.827 0.400 . . . . . . A 73 ILE CA . 34163 1 259 . 1 1 75 75 ILE N N 15 129.081 0.400 . . . . . . A 73 ILE N . 34163 1 260 . 1 1 77 77 ALA H H 1 8.533 0.020 . . . . . . A 75 ALA H . 34163 1 261 . 1 1 77 77 ALA CA C 13 52.25 0.400 . . . . . . A 75 ALA CA . 34163 1 262 . 1 1 77 77 ALA CB C 13 18.941 0.400 . . . . . . A 75 ALA CB . 34163 1 263 . 1 1 77 77 ALA N N 15 123.467 0.400 . . . . . . A 75 ALA N . 34163 1 264 . 1 1 78 78 SER H H 1 8.406 0.020 . . . . . . A 76 SER H . 34163 1 265 . 1 1 78 78 SER CA C 13 57.329 0.400 . . . . . . A 76 SER CA . 34163 1 266 . 1 1 78 78 SER CB C 13 65.312 0.400 . . . . . . A 76 SER CB . 34163 1 267 . 1 1 78 78 SER N N 15 113.829 0.400 . . . . . . A 76 SER N . 34163 1 268 . 1 1 79 79 LYS H H 1 9.462 0.020 . . . . . . A 77 LYS H . 34163 1 269 . 1 1 79 79 LYS CA C 13 55.21 0.400 . . . . . . A 77 LYS CA . 34163 1 270 . 1 1 79 79 LYS N N 15 123.183 0.400 . . . . . . A 77 LYS N . 34163 1 271 . 1 1 80 80 SER H H 1 8.782 0.020 . . . . . . A 78 SER H . 34163 1 272 . 1 1 80 80 SER HA H 1 4.462 0.020 . . . . . . A 78 SER HA . 34163 1 273 . 1 1 80 80 SER CA C 13 55.895 0.400 . . . . . . A 78 SER CA . 34163 1 274 . 1 1 80 80 SER N N 15 115.882 0.400 . . . . . . A 78 SER N . 34163 1 275 . 1 1 81 81 ALA H H 1 8.631 0.020 . . . . . . A 79 ALA H . 34163 1 276 . 1 1 81 81 ALA CA C 13 50.38 0.400 . . . . . . A 79 ALA CA . 34163 1 277 . 1 1 81 81 ALA N N 15 123.253 0.400 . . . . . . A 79 ALA N . 34163 1 278 . 1 1 82 82 LYS H H 1 9.303 0.020 . . . . . . A 80 LYS H . 34163 1 279 . 1 1 82 82 LYS HA H 1 4.933 0.020 . . . . . . A 80 LYS HA . 34163 1 280 . 1 1 82 82 LYS CA C 13 53.839 0.400 . . . . . . A 80 LYS CA . 34163 1 281 . 1 1 82 82 LYS N N 15 122.005 0.400 . . . . . . A 80 LYS N . 34163 1 282 . 1 1 83 83 PHE H H 1 8.716 0.020 . . . . . . A 81 PHE H . 34163 1 283 . 1 1 83 83 PHE CA C 13 60.538 0.400 . . . . . . A 81 PHE CA . 34163 1 284 . 1 1 83 83 PHE N N 15 122.856 0.400 . . . . . . A 81 PHE N . 34163 1 285 . 1 1 84 84 LYS H H 1 8.972 0.020 . . . . . . A 82 LYS H . 34163 1 286 . 1 1 84 84 LYS HA H 1 4.825 0.020 . . . . . . A 82 LYS HA . 34163 1 287 . 1 1 84 84 LYS CA C 13 56.456 0.400 . . . . . . A 82 LYS CA . 34163 1 288 . 1 1 84 84 LYS N N 15 123.113 0.400 . . . . . . A 82 LYS N . 34163 1 289 . 1 1 85 85 ALA H H 1 8.771 0.020 . . . . . . A 83 ALA H . 34163 1 290 . 1 1 85 85 ALA HA H 1 4.313 0.020 . . . . . . A 83 ALA HA . 34163 1 291 . 1 1 85 85 ALA CA C 13 56.674 0.400 . . . . . . A 83 ALA CA . 34163 1 292 . 1 1 85 85 ALA N N 15 124.788 0.400 . . . . . . A 83 ALA N . 34163 1 293 . 1 1 88 88 GLN H H 1 7.754 0.020 . . . . . . A 86 GLN H . 34163 1 294 . 1 1 88 88 GLN CA C 13 58.619 0.400 . . . . . . A 86 GLN CA . 34163 1 295 . 1 1 88 88 GLN N N 15 125.943 0.400 . . . . . . A 86 GLN N . 34163 1 296 . 1 1 89 89 LEU H H 1 7.955 0.020 . . . . . . A 87 LEU H . 34163 1 297 . 1 1 89 89 LEU CA C 13 57.703 0.400 . . . . . . A 87 LEU CA . 34163 1 298 . 1 1 89 89 LEU N N 15 120.641 0.400 . . . . . . A 87 LEU N . 34163 1 299 . 1 1 90 90 LYS H H 1 8.036 0.020 . . . . . . A 88 LYS H . 34163 1 300 . 1 1 90 90 LYS CA C 13 60.538 0.400 . . . . . . A 88 LYS CA . 34163 1 301 . 1 1 90 90 LYS N N 15 116.758 0.400 . . . . . . A 88 LYS N . 34163 1 302 . 1 1 91 91 THR H H 1 8.327 0.020 . . . . . . A 89 THR H . 34163 1 303 . 1 1 91 91 THR HA H 1 3.883 0.020 . . . . . . A 89 THR HA . 34163 1 304 . 1 1 91 91 THR CA C 13 66.458 0.400 . . . . . . A 89 THR CA . 34163 1 305 . 1 1 91 91 THR N N 15 116.89 0.400 . . . . . . A 89 THR N . 34163 1 306 . 1 1 92 92 ASP H H 1 8.473 0.020 . . . . . . A 90 ASP H . 34163 1 307 . 1 1 92 92 ASP HA H 1 4.296 0.020 . . . . . . A 90 ASP HA . 34163 1 308 . 1 1 92 92 ASP CA C 13 57.079 0.400 . . . . . . A 90 ASP CA . 34163 1 309 . 1 1 92 92 ASP N N 15 122.96 0.400 . . . . . . A 90 ASP N . 34163 1 310 . 1 1 93 93 LEU H H 1 8.121 0.020 . . . . . . A 91 LEU H . 34163 1 311 . 1 1 93 93 LEU HA H 1 4.115 0.020 . . . . . . A 91 LEU HA . 34163 1 312 . 1 1 93 93 LEU CA C 13 56.269 0.400 . . . . . . A 91 LEU CA . 34163 1 313 . 1 1 93 93 LEU N N 15 116.85 0.400 . . . . . . A 91 LEU N . 34163 1 314 . 1 1 94 94 ASN H H 1 7.482 0.020 . . . . . . A 92 ASN H . 34163 1 315 . 1 1 94 94 ASN HA H 1 4.834 0.020 . . . . . . A 92 ASN HA . 34163 1 316 . 1 1 94 94 ASN CA C 13 53.714 0.400 . . . . . . A 92 ASN CA . 34163 1 317 . 1 1 94 94 ASN N N 15 114.733 0.400 . . . . . . A 92 ASN N . 34163 1 318 . 1 1 95 95 ASN H H 1 7.783 0.020 . . . . . . A 93 ASN H . 34163 1 319 . 1 1 95 95 ASN CA C 13 53.091 0.400 . . . . . . A 93 ASN CA . 34163 1 320 . 1 1 95 95 ASN N N 15 119.154 0.400 . . . . . . A 93 ASN N . 34163 1 stop_ save_