data_27953 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27953 _Entry.Title ; Sequence-specific assignments of Plasmodium falciparum PFE0055c J-domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-21 _Entry.Accession_date 2019-06-21 _Entry.Last_release_date 2019-06-21 _Entry.Original_release_date 2019-06-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 Ioannis Vakonakis . . . . 27953 2 Jemma Day . . . . 27953 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27953 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 132 27953 '15N chemical shifts' 65 27953 '1H chemical shifts' 65 27953 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 . . 2020-02-05 2019-06-21 update BMRB 'update entry citation' 27953 1 . . 2019-09-23 2019-06-21 original author 'original release' 27953 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27952 PFA0660w 27953 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27953 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31690116 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Plasmodium falciparum Hsp70-x chaperone assists the heat stress response of the malaria parasite ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FASEB J.' _Citation.Journal_name_full 'FASEB journal : official publication of the Federation of American Societies for Experimental Biology' _Citation.Journal_volume 33 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1530-6860 _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 14611 _Citation.Page_last 14624 _Citation.Year 2019 _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 Jemma Day . . . . 27953 1 2 Armin Passecker . . . . 27953 1 3 Hans-Peter Beck . . . . 27953 1 4 Ioannis Vakonakis . . . . 27953 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27953 _Assembly.ID 1 _Assembly.Name PFE0055c _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 . _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 J-domain 1 $PFE0055c-J A . yes native no no . . . 27953 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PFE0055c-J _Entity.Sf_category entity _Entity.Sf_framecode PFE0055c-J _Entity.Entry_ID 27953 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PFE0055c-J _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 ; GPDETDYYAVLGLTKDCTQD DIKKAYRKLAMKWHPDKHLN DEDKVEAERKFKLIGEAYEV LSDEEKRKNYDLFG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Two residues (GP) from cloning artefact. Remaining corresponds to UniProt Q8I489 amino acids 77-148.' _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q8I489 . . . . . . . . . . . . . . . . 27953 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Co-chaperone 27953 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 -1 GLY . 27953 1 2 0 PRO . 27953 1 3 1 ASP . 27953 1 4 2 GLU . 27953 1 5 3 THR . 27953 1 6 4 ASP . 27953 1 7 5 TYR . 27953 1 8 6 TYR . 27953 1 9 7 ALA . 27953 1 10 8 VAL . 27953 1 11 9 LEU . 27953 1 12 10 GLY . 27953 1 13 11 LEU . 27953 1 14 12 THR . 27953 1 15 13 LYS . 27953 1 16 14 ASP . 27953 1 17 15 CYS . 27953 1 18 16 THR . 27953 1 19 17 GLN . 27953 1 20 18 ASP . 27953 1 21 19 ASP . 27953 1 22 20 ILE . 27953 1 23 21 LYS . 27953 1 24 22 LYS . 27953 1 25 23 ALA . 27953 1 26 24 TYR . 27953 1 27 25 ARG . 27953 1 28 26 LYS . 27953 1 29 27 LEU . 27953 1 30 28 ALA . 27953 1 31 29 MET . 27953 1 32 30 LYS . 27953 1 33 31 TRP . 27953 1 34 32 HIS . 27953 1 35 33 PRO . 27953 1 36 34 ASP . 27953 1 37 35 LYS . 27953 1 38 36 HIS . 27953 1 39 37 LEU . 27953 1 40 38 ASN . 27953 1 41 39 ASP . 27953 1 42 40 GLU . 27953 1 43 41 ASP . 27953 1 44 42 LYS . 27953 1 45 43 VAL . 27953 1 46 44 GLU . 27953 1 47 45 ALA . 27953 1 48 46 GLU . 27953 1 49 47 ARG . 27953 1 50 48 LYS . 27953 1 51 49 PHE . 27953 1 52 50 LYS . 27953 1 53 51 LEU . 27953 1 54 52 ILE . 27953 1 55 53 GLY . 27953 1 56 54 GLU . 27953 1 57 55 ALA . 27953 1 58 56 TYR . 27953 1 59 57 GLU . 27953 1 60 58 VAL . 27953 1 61 59 LEU . 27953 1 62 60 SER . 27953 1 63 61 ASP . 27953 1 64 62 GLU . 27953 1 65 63 GLU . 27953 1 66 64 LYS . 27953 1 67 65 ARG . 27953 1 68 66 LYS . 27953 1 69 67 ASN . 27953 1 70 68 TYR . 27953 1 71 69 ASP . 27953 1 72 70 LEU . 27953 1 73 71 PHE . 27953 1 74 72 GLY . 27953 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 27953 1 . PRO 2 2 27953 1 . ASP 3 3 27953 1 . GLU 4 4 27953 1 . THR 5 5 27953 1 . ASP 6 6 27953 1 . TYR 7 7 27953 1 . TYR 8 8 27953 1 . ALA 9 9 27953 1 . VAL 10 10 27953 1 . LEU 11 11 27953 1 . GLY 12 12 27953 1 . LEU 13 13 27953 1 . THR 14 14 27953 1 . LYS 15 15 27953 1 . ASP 16 16 27953 1 . CYS 17 17 27953 1 . THR 18 18 27953 1 . GLN 19 19 27953 1 . ASP 20 20 27953 1 . ASP 21 21 27953 1 . ILE 22 22 27953 1 . LYS 23 23 27953 1 . LYS 24 24 27953 1 . ALA 25 25 27953 1 . TYR 26 26 27953 1 . ARG 27 27 27953 1 . LYS 28 28 27953 1 . LEU 29 29 27953 1 . ALA 30 30 27953 1 . MET 31 31 27953 1 . LYS 32 32 27953 1 . TRP 33 33 27953 1 . HIS 34 34 27953 1 . PRO 35 35 27953 1 . ASP 36 36 27953 1 . LYS 37 37 27953 1 . HIS 38 38 27953 1 . LEU 39 39 27953 1 . ASN 40 40 27953 1 . ASP 41 41 27953 1 . GLU 42 42 27953 1 . ASP 43 43 27953 1 . LYS 44 44 27953 1 . VAL 45 45 27953 1 . GLU 46 46 27953 1 . ALA 47 47 27953 1 . GLU 48 48 27953 1 . ARG 49 49 27953 1 . LYS 50 50 27953 1 . PHE 51 51 27953 1 . LYS 52 52 27953 1 . LEU 53 53 27953 1 . ILE 54 54 27953 1 . GLY 55 55 27953 1 . GLU 56 56 27953 1 . ALA 57 57 27953 1 . TYR 58 58 27953 1 . GLU 59 59 27953 1 . VAL 60 60 27953 1 . LEU 61 61 27953 1 . SER 62 62 27953 1 . ASP 63 63 27953 1 . GLU 64 64 27953 1 . GLU 65 65 27953 1 . LYS 66 66 27953 1 . ARG 67 67 27953 1 . LYS 68 68 27953 1 . ASN 69 69 27953 1 . TYR 70 70 27953 1 . ASP 71 71 27953 1 . LEU 72 72 27953 1 . PHE 73 73 27953 1 . GLY 74 74 27953 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 27953 _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 $PFE0055c-J . 5833 organism . 'Plasmodium falciparum' 'Plasmodium falciparum' . . Eukaryota . Plasmodium falciparum 3D7 . . . . . . . . . . . . 27953 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 27953 _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 $PFE0055c-J . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pFLOAT . . . 27953 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27953 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PFE0055c-J '[U-99% 13C; U-99% 15N]' . . 1 $PFE0055c-J . . 0.5 . . mM . . . . 27953 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27953 1 3 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 27953 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27953 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27953 1 6 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27953 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 27953 _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' 0.38 . M 27953 1 pH 7.4 . pH 27953 1 pressure 1 . atm 27953 1 temperature 273 . K 27953 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27953 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27953 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27953 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27953 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27953 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27953 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27953 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27953 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27953 3 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 27953 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Oxford Instruments supercon magnet, Bruker Avance-III console, TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 27953 _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 Avance . 750 'Oxford Instruments supercon magnet, Bruker Avance-III console, TCI cryoprobe' . . 27953 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 27953 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27953 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27953 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27953 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 27953 _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 . . . . . 27953 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27953 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27953 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 27953 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27953 1 2 '3D CBCA(CO)NH' . . . 27953 1 3 '3D HNCACB' . . . 27953 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 . . 27953 1 2 $NMRPipe . . 27953 1 3 $SPARKY . . 27953 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 6 6 ASP H H 1 8.26757 0.02 . 1 . . . . . 4 D H . 27953 1 2 . 1 . 1 6 6 ASP CA C 13 53.0753 0.2 . 1 . . . . . 4 D CA . 27953 1 3 . 1 . 1 6 6 ASP CB C 13 41.0043 0.2 . 1 . . . . . 4 D CB . 27953 1 4 . 1 . 1 6 6 ASP N N 15 122.553 0.2 . 1 . . . . . 4 D N . 27953 1 5 . 1 . 1 7 7 TYR H H 1 8.00243 0.02 . 1 . . . . . 5 Y H . 27953 1 6 . 1 . 1 7 7 TYR CA C 13 58.3663 0.2 . 1 . . . . . 5 Y CA . 27953 1 7 . 1 . 1 7 7 TYR CB C 13 37.709 0.2 . 1 . . . . . 5 Y CB . 27953 1 8 . 1 . 1 7 7 TYR N N 15 121.254 0.2 . 1 . . . . . 5 Y N . 27953 1 9 . 1 . 1 8 8 TYR H H 1 7.69257 0.02 . 1 . . . . . 6 Y H . 27953 1 10 . 1 . 1 8 8 TYR CA C 13 62.7553 0.2 . 1 . . . . . 6 Y CA . 27953 1 11 . 1 . 1 8 8 TYR CB C 13 36.277 0.2 . 1 . . . . . 6 Y CB . 27953 1 12 . 1 . 1 8 8 TYR N N 15 115.643 0.2 . 1 . . . . . 6 Y N . 27953 1 13 . 1 . 1 9 9 ALA H H 1 7.84914 0.02 . 1 . . . . . 7 A H . 27953 1 14 . 1 . 1 9 9 ALA CA C 13 54.7657 0.2 . 1 . . . . . 7 A CA . 27953 1 15 . 1 . 1 9 9 ALA CB C 13 18.1137 0.2 . 1 . . . . . 7 A CB . 27953 1 16 . 1 . 1 9 9 ALA N N 15 122.317 0.2 . 1 . . . . . 7 A N . 27953 1 17 . 1 . 1 10 10 VAL H H 1 7.896 0.02 . 1 . . . . . 8 V H . 27953 1 18 . 1 . 1 10 10 VAL CA C 13 66.069 0.2 . 1 . . . . . 8 V CA . 27953 1 19 . 1 . 1 10 10 VAL CB C 13 31.461 0.2 . 1 . . . . . 8 V CB . 27953 1 20 . 1 . 1 10 10 VAL N N 15 119.455 0.2 . 1 . . . . . 8 V N . 27953 1 21 . 1 . 1 11 11 LEU H H 1 6.87429 0.02 . 1 . . . . . 9 L H . 27953 1 22 . 1 . 1 11 11 LEU CA C 13 53.9427 0.2 . 1 . . . . . 9 L CA . 27953 1 23 . 1 . 1 11 11 LEU CB C 13 42.4057 0.2 . 1 . . . . . 9 L CB . 27953 1 24 . 1 . 1 11 11 LEU N N 15 114.81 0.2 . 1 . . . . . 9 L N . 27953 1 25 . 1 . 1 12 12 GLY H H 1 7.92567 0.02 . 1 . . . . . 10 G H . 27953 1 26 . 1 . 1 12 12 GLY CA C 13 46.28 0.2 . 1 . . . . . 10 G CA . 27953 1 27 . 1 . 1 12 12 GLY N N 15 108.328 0.2 . 1 . . . . . 10 G N . 27953 1 28 . 1 . 1 13 13 LEU H H 1 8.20468 0.02 . 1 . . . . . 11 L H . 27953 1 29 . 1 . 1 13 13 LEU CA C 13 53.08 0.2 . 1 . . . . . 11 L CA . 27953 1 30 . 1 . 1 13 13 LEU CB C 13 48.5463 0.2 . 1 . . . . . 11 L CB . 27953 1 31 . 1 . 1 13 13 LEU N N 15 120.064 0.2 . 1 . . . . . 11 L N . 27953 1 32 . 1 . 1 14 14 THR H H 1 7.82586 0.02 . 1 . . . . . 12 T H . 27953 1 33 . 1 . 1 14 14 THR CA C 13 59.7323 0.2 . 1 . . . . . 12 T CA . 27953 1 34 . 1 . 1 14 14 THR CB C 13 71.27 0.2 . 1 . . . . . 12 T CB . 27953 1 35 . 1 . 1 14 14 THR N N 15 109.904 0.2 . 1 . . . . . 12 T N . 27953 1 36 . 1 . 1 15 15 LYS H H 1 8.11057 0.02 . 1 . . . . . 13 K H . 27953 1 37 . 1 . 1 15 15 LYS CA C 13 57.7223 0.2 . 1 . . . . . 13 K CA . 27953 1 38 . 1 . 1 15 15 LYS CB C 13 32.416 0.2 . 1 . . . . . 13 K CB . 27953 1 39 . 1 . 1 15 15 LYS N N 15 117.937 0.2 . 1 . . . . . 13 K N . 27953 1 40 . 1 . 1 16 16 ASP H H 1 7.66286 0.02 . 1 . . . . . 14 D H . 27953 1 41 . 1 . 1 16 16 ASP CA C 13 53.132 0.2 . 1 . . . . . 14 D CA . 27953 1 42 . 1 . 1 16 16 ASP CB C 13 40.043 0.2 . 1 . . . . . 14 D CB . 27953 1 43 . 1 . 1 16 16 ASP N N 15 115.954 0.2 . 1 . . . . . 14 D N . 27953 1 44 . 1 . 1 17 17 CYS H H 1 7.572 0.02 . 1 . . . . . 15 C H . 27953 1 45 . 1 . 1 17 17 CYS CA C 13 57.2755 0.2 . 1 . . . . . 15 C CA . 27953 1 46 . 1 . 1 17 17 CYS CB C 13 29.069 0.2 . 1 . . . . . 15 C CB . 27953 1 47 . 1 . 1 17 17 CYS N N 15 117.571 0.2 . 1 . . . . . 15 C N . 27953 1 48 . 1 . 1 18 18 THR H H 1 9.28886 0.02 . 1 . . . . . 16 T H . 27953 1 49 . 1 . 1 18 18 THR CA C 13 60.0479 0.2 . 1 . . . . . 16 T CA . 27953 1 50 . 1 . 1 18 18 THR CB C 13 72.148 0.2 . 1 . . . . . 16 T CB . 27953 1 51 . 1 . 1 18 18 THR N N 15 112.241 0.2 . 1 . . . . . 16 T N . 27953 1 52 . 1 . 1 19 19 GLN H H 1 9.02171 0.02 . 1 . . . . . 17 Q H . 27953 1 53 . 1 . 1 19 19 GLN CA C 13 58.5773 0.2 . 1 . . . . . 17 Q CA . 27953 1 54 . 1 . 1 19 19 GLN CB C 13 28.0507 0.2 . 1 . . . . . 17 Q CB . 27953 1 55 . 1 . 1 19 19 GLN N N 15 118.561 0.2 . 1 . . . . . 17 Q N . 27953 1 56 . 1 . 1 20 20 ASP H H 1 8.33757 0.02 . 1 . . . . . 18 D H . 27953 1 57 . 1 . 1 20 20 ASP CA C 13 57.661 0.2 . 1 . . . . . 18 D CA . 27953 1 58 . 1 . 1 20 20 ASP CB C 13 40.936 0.2 . 1 . . . . . 18 D CB . 27953 1 59 . 1 . 1 20 20 ASP N N 15 119.775 0.2 . 1 . . . . . 18 D N . 27953 1 60 . 1 . 1 21 21 ASP CA C 13 57.6375 0.2 . 1 . . . . . 19 D CA . 27953 1 61 . 1 . 1 21 21 ASP CB C 13 41.0405 0.2 . 1 . . . . . 19 D CB . 27953 1 62 . 1 . 1 22 22 ILE H H 1 7.76214 0.02 . 1 . . . . . 20 I H . 27953 1 63 . 1 . 1 22 22 ILE CA C 13 65.7483 0.2 . 1 . . . . . 20 I CA . 27953 1 64 . 1 . 1 22 22 ILE CB C 13 38.5413 0.2 . 1 . . . . . 20 I CB . 27953 1 65 . 1 . 1 22 22 ILE N N 15 121.965 0.2 . 1 . . . . . 20 I N . 27953 1 66 . 1 . 1 23 23 LYS H H 1 7.99214 0.02 . 1 . . . . . 21 K H . 27953 1 67 . 1 . 1 23 23 LYS CA C 13 60.7217 0.2 . 1 . . . . . 21 K CA . 27953 1 68 . 1 . 1 23 23 LYS CB C 13 32.595 0.2 . 1 . . . . . 21 K CB . 27953 1 69 . 1 . 1 23 23 LYS N N 15 119.184 0.2 . 1 . . . . . 21 K N . 27953 1 70 . 1 . 1 24 24 LYS H H 1 8.27274 0.02 . 1 . . . . . 22 K H . 27953 1 71 . 1 . 1 24 24 LYS CA C 13 59.9097 0.2 . 1 . . . . . 22 K CA . 27953 1 72 . 1 . 1 24 24 LYS CB C 13 32.983 0.2 . 1 . . . . . 22 K CB . 27953 1 73 . 1 . 1 24 24 LYS N N 15 118.672 0.2 . 1 . . . . . 22 K N . 27953 1 74 . 1 . 1 25 25 ALA H H 1 8.33986 0.02 . 1 . . . . . 23 A H . 27953 1 75 . 1 . 1 25 25 ALA CA C 13 55.3043 0.2 . 1 . . . . . 23 A CA . 27953 1 76 . 1 . 1 25 25 ALA CB C 13 19.4707 0.2 . 1 . . . . . 23 A CB . 27953 1 77 . 1 . 1 25 25 ALA N N 15 122.428 0.2 . 1 . . . . . 23 A N . 27953 1 78 . 1 . 1 26 26 TYR H H 1 8.42573 0.02 . 1 . . . . . 24 Y H . 27953 1 79 . 1 . 1 26 26 TYR CA C 13 61.6843 0.2 . 1 . . . . . 24 Y CA . 27953 1 80 . 1 . 1 26 26 TYR CB C 13 39.3827 0.2 . 1 . . . . . 24 Y CB . 27953 1 81 . 1 . 1 26 26 TYR N N 15 116.939 0.2 . 1 . . . . . 24 Y N . 27953 1 82 . 1 . 1 27 27 ARG H H 1 7.96357 0.02 . 1 . . . . . 25 R H . 27953 1 83 . 1 . 1 27 27 ARG CA C 13 59.35 0.2 . 1 . . . . . 25 R CA . 27953 1 84 . 1 . 1 27 27 ARG CB C 13 29.599 0.2 . 1 . . . . . 25 R CB . 27953 1 85 . 1 . 1 27 27 ARG N N 15 116.835 0.2 . 1 . . . . . 25 R N . 27953 1 86 . 1 . 1 28 28 LYS H H 1 7.6062 0.02 . 1 . . . . . 26 K H . 27953 1 87 . 1 . 1 28 28 LYS CA C 13 59.2417 0.2 . 1 . . . . . 26 K CA . 27953 1 88 . 1 . 1 28 28 LYS CB C 13 32.5773 0.2 . 1 . . . . . 26 K CB . 27953 1 89 . 1 . 1 28 28 LYS N N 15 117.433 0.2 . 1 . . . . . 26 K N . 27953 1 90 . 1 . 1 29 29 LEU H H 1 8.33957 0.02 . 1 . . . . . 27 L H . 27953 1 91 . 1 . 1 29 29 LEU CA C 13 57.65 0.2 . 1 . . . . . 27 L CA . 27953 1 92 . 1 . 1 29 29 LEU CB C 13 42.3547 0.2 . 1 . . . . . 27 L CB . 27953 1 93 . 1 . 1 29 29 LEU N N 15 121.009 0.2 . 1 . . . . . 27 L N . 27953 1 94 . 1 . 1 30 30 ALA H H 1 9.11586 0.02 . 1 . . . . . 28 A H . 27953 1 95 . 1 . 1 30 30 ALA CA C 13 55.214 0.2 . 1 . . . . . 28 A CA . 27953 1 96 . 1 . 1 30 30 ALA CB C 13 17.0247 0.2 . 1 . . . . . 28 A CB . 27953 1 97 . 1 . 1 30 30 ALA N N 15 122.77 0.2 . 1 . . . . . 28 A N . 27953 1 98 . 1 . 1 31 31 MET H H 1 7.15729 0.02 . 1 . . . . . 29 M H . 27953 1 99 . 1 . 1 31 31 MET CA C 13 57.7075 0.2 . 1 . . . . . 29 M CA . 27953 1 100 . 1 . 1 31 31 MET CB C 13 32.478 0.2 . 1 . . . . . 29 M CB . 27953 1 101 . 1 . 1 31 31 MET N N 15 113.556 0.2 . 1 . . . . . 29 M N . 27953 1 102 . 1 . 1 32 32 LYS H H 1 7.3222 0.02 . 1 . . . . . 30 K H . 27953 1 103 . 1 . 1 32 32 LYS CA C 13 58.4017 0.2 . 1 . . . . . 30 K CA . 27953 1 104 . 1 . 1 32 32 LYS CB C 13 33.3367 0.2 . 1 . . . . . 30 K CB . 27953 1 105 . 1 . 1 32 32 LYS N N 15 118.326 0.2 . 1 . . . . . 30 K N . 27953 1 106 . 1 . 1 33 33 TRP H H 1 8.12986 0.02 . 1 . . . . . 31 W H . 27953 1 107 . 1 . 1 33 33 TRP CA C 13 56.3192 0.2 . 1 . . . . . 31 W CA . 27953 1 108 . 1 . 1 33 33 TRP CB C 13 29.6941 0.2 . 1 . . . . . 31 W CB . 27953 1 109 . 1 . 1 33 33 TRP N N 15 116.325 0.2 . 1 . . . . . 31 W N . 27953 1 110 . 1 . 1 34 34 HIS H H 1 7.19824 0.02 . 1 . . . . . 32 H H . 27953 1 111 . 1 . 1 34 34 HIS CA C 13 56.9165 0.2 . 1 . . . . . 32 H CA . 27953 1 112 . 1 . 1 34 34 HIS CB C 13 31.0345 0.2 . 1 . . . . . 32 H CB . 27953 1 113 . 1 . 1 34 34 HIS N N 15 106.794 0.2 . 1 . . . . . 32 H N . 27953 1 114 . 1 . 1 35 35 PRO CA C 13 65.297 0.2 . 1 . . . . . 33 P CA . 27953 1 115 . 1 . 1 35 35 PRO CB C 13 31.9125 0.2 . 1 . . . . . 33 P CB . 27953 1 116 . 1 . 1 36 36 ASP H H 1 10.2227 0.02 . 1 . . . . . 34 D H . 27953 1 117 . 1 . 1 36 36 ASP CA C 13 56.2665 0.2 . 1 . . . . . 34 D CA . 27953 1 118 . 1 . 1 36 36 ASP CB C 13 39.9037 0.2 . 1 . . . . . 34 D CB . 27953 1 119 . 1 . 1 36 36 ASP N N 15 120.301 0.2 . 1 . . . . . 34 D N . 27953 1 120 . 1 . 1 37 37 LYS H H 1 8.1085 0.02 . 1 . . . . . 35 K H . 27953 1 121 . 1 . 1 37 37 LYS CA C 13 55.4905 0.2 . 1 . . . . . 35 K CA . 27953 1 122 . 1 . 1 37 37 LYS CB C 13 31.9345 0.2 . 1 . . . . . 35 K CB . 27953 1 123 . 1 . 1 37 37 LYS N N 15 117.048 0.2 . 1 . . . . . 35 K N . 27953 1 124 . 1 . 1 38 38 HIS H H 1 7.73775 0.02 . 1 . . . . . 36 H H . 27953 1 125 . 1 . 1 38 38 HIS CA C 13 55.7165 0.2 . 1 . . . . . 36 H CA . 27953 1 126 . 1 . 1 38 38 HIS CB C 13 31.413 0.2 . 1 . . . . . 36 H CB . 27953 1 127 . 1 . 1 38 38 HIS N N 15 120.149 0.2 . 1 . . . . . 36 H N . 27953 1 128 . 1 . 1 39 39 LEU H H 1 8.14671 0.02 . 1 . . . . . 37 L H . 27953 1 129 . 1 . 1 39 39 LEU CA C 13 56.0287 0.2 . 1 . . . . . 37 L CA . 27953 1 130 . 1 . 1 39 39 LEU CB C 13 42.6123 0.2 . 1 . . . . . 37 L CB . 27953 1 131 . 1 . 1 39 39 LEU N N 15 122.145 0.2 . 1 . . . . . 37 L N . 27953 1 132 . 1 . 1 40 40 ASN H H 1 7.43314 0.02 . 1 . . . . . 38 N H . 27953 1 133 . 1 . 1 40 40 ASN CA C 13 54.9793 0.2 . 1 . . . . . 38 N CA . 27953 1 134 . 1 . 1 40 40 ASN CB C 13 39.5493 0.2 . 1 . . . . . 38 N CB . 27953 1 135 . 1 . 1 40 40 ASN N N 15 124.473 0.2 . 1 . . . . . 38 N N . 27953 1 136 . 1 . 1 41 41 ASP H H 1 8.55786 0.02 . 1 . . . . . 39 D H . 27953 1 137 . 1 . 1 41 41 ASP CA C 13 57.1883 0.2 . 1 . . . . . 39 D CA . 27953 1 138 . 1 . 1 41 41 ASP CB C 13 40.947 0.2 . 1 . . . . . 39 D CB . 27953 1 139 . 1 . 1 41 41 ASP N N 15 122.287 0.2 . 1 . . . . . 39 D N . 27953 1 140 . 1 . 1 42 42 GLU H H 1 8.83383 0.02 . 1 . . . . . 40 E H . 27953 1 141 . 1 . 1 42 42 GLU CA C 13 59.3113 0.2 . 1 . . . . . 40 E CA . 27953 1 142 . 1 . 1 42 42 GLU CB C 13 29.1025 0.2 . 1 . . . . . 40 E CB . 27953 1 143 . 1 . 1 42 42 GLU N N 15 119.972 0.2 . 1 . . . . . 40 E N . 27953 1 144 . 1 . 1 43 43 ASP H H 1 8.18122 0.02 . 1 . . . . . 41 D H . 27953 1 145 . 1 . 1 43 43 ASP CA C 13 55.4683 0.2 . 1 . . . . . 41 D CA . 27953 1 146 . 1 . 1 43 43 ASP CB C 13 40.8337 0.2 . 1 . . . . . 41 D CB . 27953 1 147 . 1 . 1 43 43 ASP N N 15 120.063 0.2 . 1 . . . . . 41 D N . 27953 1 148 . 1 . 1 44 44 LYS H H 1 8.293 0.02 . 1 . . . . . 42 K H . 27953 1 149 . 1 . 1 44 44 LYS CA C 13 60.5647 0.2 . 1 . . . . . 42 K CA . 27953 1 150 . 1 . 1 44 44 LYS CB C 13 32.524 0.2 . 1 . . . . . 42 K CB . 27953 1 151 . 1 . 1 44 44 LYS N N 15 121.909 0.2 . 1 . . . . . 42 K N . 27953 1 152 . 1 . 1 45 45 VAL H H 1 7.92033 0.02 . 1 . . . . . 43 V H . 27953 1 153 . 1 . 1 45 45 VAL CA C 13 66.144 0.2 . 1 . . . . . 43 V CA . 27953 1 154 . 1 . 1 45 45 VAL CB C 13 31.7325 0.2 . 1 . . . . . 43 V CB . 27953 1 155 . 1 . 1 45 45 VAL N N 15 118.996 0.2 . 1 . . . . . 43 V N . 27953 1 156 . 1 . 1 46 46 GLU H H 1 7.59383 0.02 . 1 . . . . . 44 E H . 27953 1 157 . 1 . 1 46 46 GLU CA C 13 58.608 0.2 . 1 . . . . . 44 E CA . 27953 1 158 . 1 . 1 46 46 GLU CB C 13 29.361 0.2 . 1 . . . . . 44 E CB . 27953 1 159 . 1 . 1 46 46 GLU N N 15 120.678 0.2 . 1 . . . . . 44 E N . 27953 1 160 . 1 . 1 47 47 ALA H H 1 8.29043 0.02 . 1 . . . . . 45 A H . 27953 1 161 . 1 . 1 47 47 ALA CA C 13 55.4267 0.2 . 1 . . . . . 45 A CA . 27953 1 162 . 1 . 1 47 47 ALA CB C 13 17.5607 0.2 . 1 . . . . . 45 A CB . 27953 1 163 . 1 . 1 47 47 ALA N N 15 121.767 0.2 . 1 . . . . . 45 A N . 27953 1 164 . 1 . 1 48 48 GLU H H 1 8.48171 0.02 . 1 . . . . . 46 E H . 27953 1 165 . 1 . 1 48 48 GLU CA C 13 59.9493 0.2 . 1 . . . . . 46 E CA . 27953 1 166 . 1 . 1 48 48 GLU CB C 13 29.5127 0.2 . 1 . . . . . 46 E CB . 27953 1 167 . 1 . 1 48 48 GLU N N 15 117.73 0.2 . 1 . . . . . 46 E N . 27953 1 168 . 1 . 1 49 49 ARG H H 1 7.68957 0.02 . 1 . . . . . 47 R H . 27953 1 169 . 1 . 1 49 49 ARG CA C 13 59.2325 0.2 . 1 . . . . . 47 R CA . 27953 1 170 . 1 . 1 49 49 ARG CB C 13 30.266 0.2 . 1 . . . . . 47 R CB . 27953 1 171 . 1 . 1 49 49 ARG N N 15 119.398 0.2 . 1 . . . . . 47 R N . 27953 1 172 . 1 . 1 50 50 LYS H H 1 8.10583 0.02 . 1 . . . . . 48 K H . 27953 1 173 . 1 . 1 50 50 LYS CA C 13 59.3083 0.2 . 1 . . . . . 48 K CA . 27953 1 174 . 1 . 1 50 50 LYS CB C 13 31.777 0.2 . 1 . . . . . 48 K CB . 27953 1 175 . 1 . 1 50 50 LYS N N 15 119.931 0.2 . 1 . . . . . 48 K N . 27953 1 176 . 1 . 1 51 51 PHE H H 1 9.254 0.02 . 1 . . . . . 49 F H . 27953 1 177 . 1 . 1 51 51 PHE CA C 13 61.6183 0.2 . 1 . . . . . 49 F CA . 27953 1 178 . 1 . 1 51 51 PHE CB C 13 39.3677 0.2 . 1 . . . . . 49 F CB . 27953 1 179 . 1 . 1 51 51 PHE N N 15 119.971 0.2 . 1 . . . . . 49 F N . 27953 1 180 . 1 . 1 52 52 LYS H H 1 8.121 0.02 . 1 . . . . . 50 K H . 27953 1 181 . 1 . 1 52 52 LYS CA C 13 59.2705 0.2 . 1 . . . . . 50 K CA . 27953 1 182 . 1 . 1 52 52 LYS CB C 13 32.454 0.2 . 1 . . . . . 50 K CB . 27953 1 183 . 1 . 1 52 52 LYS N N 15 119.578 0.2 . 1 . . . . . 50 K N . 27953 1 184 . 1 . 1 53 53 LEU H H 1 7.46967 0.02 . 1 . . . . . 51 L H . 27953 1 185 . 1 . 1 53 53 LEU CA C 13 57.7297 0.2 . 1 . . . . . 51 L CA . 27953 1 186 . 1 . 1 53 53 LEU CB C 13 41.7733 0.2 . 1 . . . . . 51 L CB . 27953 1 187 . 1 . 1 53 53 LEU N N 15 121.035 0.2 . 1 . . . . . 51 L N . 27953 1 188 . 1 . 1 54 54 ILE H H 1 8.20471 0.02 . 1 . . . . . 52 I H . 27953 1 189 . 1 . 1 54 54 ILE CA C 13 65.3163 0.2 . 1 . . . . . 52 I CA . 27953 1 190 . 1 . 1 54 54 ILE CB C 13 37.9493 0.2 . 1 . . . . . 52 I CB . 27953 1 191 . 1 . 1 54 54 ILE N N 15 118.996 0.2 . 1 . . . . . 52 I N . 27953 1 192 . 1 . 1 55 55 GLY H H 1 7.8325 0.02 . 1 . . . . . 53 G H . 27953 1 193 . 1 . 1 55 55 GLY CA C 13 47.6907 0.2 . 1 . . . . . 53 G CA . 27953 1 194 . 1 . 1 55 55 GLY N N 15 106.784 0.2 . 1 . . . . . 53 G N . 27953 1 195 . 1 . 1 56 56 GLU H H 1 7.8758 0.02 . 1 . . . . . 54 E H . 27953 1 196 . 1 . 1 56 56 GLU CA C 13 59.124 0.2 . 1 . . . . . 54 E CA . 27953 1 197 . 1 . 1 56 56 GLU CB C 13 29.6207 0.2 . 1 . . . . . 54 E CB . 27953 1 198 . 1 . 1 56 56 GLU N N 15 124.037 0.2 . 1 . . . . . 54 E N . 27953 1 199 . 1 . 1 57 57 ALA H H 1 7.951 0.02 . 1 . . . . . 55 A H . 27953 1 200 . 1 . 1 57 57 ALA CA C 13 53.886 0.2 . 1 . . . . . 55 A CA . 27953 1 201 . 1 . 1 57 57 ALA CB C 13 18.819 0.2 . 1 . . . . . 55 A CB . 27953 1 202 . 1 . 1 57 57 ALA N N 15 119.735 0.2 . 1 . . . . . 55 A N . 27953 1 203 . 1 . 1 58 58 TYR H H 1 8.205 0.02 . 1 . . . . . 56 Y H . 27953 1 204 . 1 . 1 58 58 TYR CA C 13 61.222 0.2 . 1 . . . . . 56 Y CA . 27953 1 205 . 1 . 1 58 58 TYR CB C 13 39.448 0.2 . 1 . . . . . 56 Y CB . 27953 1 206 . 1 . 1 58 58 TYR N N 15 116.379 0.2 . 1 . . . . . 56 Y N . 27953 1 207 . 1 . 1 59 59 GLU H H 1 8.161 0.02 . 1 . . . . . 57 E H . 27953 1 208 . 1 . 1 59 59 GLU CA C 13 59.271 0.2 . 1 . . . . . 57 E CA . 27953 1 209 . 1 . 1 59 59 GLU CB C 13 28.9437 0.2 . 1 . . . . . 57 E CB . 27953 1 210 . 1 . 1 59 59 GLU N N 15 121.22 0.2 . 1 . . . . . 57 E N . 27953 1 211 . 1 . 1 60 60 VAL H H 1 6.70514 0.02 . 1 . . . . . 58 V H . 27953 1 212 . 1 . 1 60 60 VAL CA C 13 65.3723 0.2 . 1 . . . . . 58 V CA . 27953 1 213 . 1 . 1 60 60 VAL CB C 13 31.7653 0.2 . 1 . . . . . 58 V CB . 27953 1 214 . 1 . 1 60 60 VAL N N 15 115.449 0.2 . 1 . . . . . 58 V N . 27953 1 215 . 1 . 1 61 61 LEU H H 1 7.62986 0.02 . 1 . . . . . 59 L H . 27953 1 216 . 1 . 1 61 61 LEU CA C 13 56.6067 0.2 . 1 . . . . . 59 L CA . 27953 1 217 . 1 . 1 61 61 LEU CB C 13 41.6347 0.2 . 1 . . . . . 59 L CB . 27953 1 218 . 1 . 1 61 61 LEU N N 15 111.35 0.2 . 1 . . . . . 59 L N . 27953 1 219 . 1 . 1 62 62 SER H H 1 7.80014 0.02 . 1 . . . . . 60 S H . 27953 1 220 . 1 . 1 62 62 SER CA C 13 59.2857 0.2 . 1 . . . . . 60 S CA . 27953 1 221 . 1 . 1 62 62 SER CB C 13 63.4007 0.2 . 1 . . . . . 60 S CB . 27953 1 222 . 1 . 1 62 62 SER N N 15 108.529 0.2 . 1 . . . . . 60 S N . 27953 1 223 . 1 . 1 63 63 ASP H H 1 6.88371 0.02 . 1 . . . . . 61 D H . 27953 1 224 . 1 . 1 63 63 ASP CA C 13 52.28 0.2 . 1 . . . . . 61 D CA . 27953 1 225 . 1 . 1 63 63 ASP CB C 13 43.2363 0.2 . 1 . . . . . 61 D CB . 27953 1 226 . 1 . 1 63 63 ASP N N 15 124.219 0.2 . 1 . . . . . 61 D N . 27953 1 227 . 1 . 1 64 64 GLU H H 1 9.01243 0.02 . 1 . . . . . 62 E H . 27953 1 228 . 1 . 1 64 64 GLU CA C 13 60.6763 0.2 . 1 . . . . . 62 E CA . 27953 1 229 . 1 . 1 64 64 GLU CB C 13 29.7208 0.2 . 1 . . . . . 62 E CB . 27953 1 230 . 1 . 1 64 64 GLU N N 15 124.97 0.2 . 1 . . . . . 62 E N . 27953 1 231 . 1 . 1 65 65 GLU H H 1 8.07474 0.02 . 1 . . . . . 63 E H . 27953 1 232 . 1 . 1 65 65 GLU CA C 13 59.126 0.2 . 1 . . . . . 63 E CA . 27953 1 233 . 1 . 1 65 65 GLU CB C 13 28.5633 0.2 . 1 . . . . . 63 E CB . 27953 1 234 . 1 . 1 65 65 GLU N N 15 118.567 0.2 . 1 . . . . . 63 E N . 27953 1 235 . 1 . 1 66 66 LYS CA C 13 59.9943 0.2 . 1 . . . . . 64 K CA . 27953 1 236 . 1 . 1 66 66 LYS CB C 13 32.6595 0.2 . 1 . . . . . 64 K CB . 27953 1 237 . 1 . 1 67 67 ARG H H 1 9.35985 0.02 . 1 . . . . . 65 R H . 27953 1 238 . 1 . 1 67 67 ARG CA C 13 60.4537 0.2 . 1 . . . . . 65 R CA . 27953 1 239 . 1 . 1 67 67 ARG CB C 13 29.5123 0.2 . 1 . . . . . 65 R CB . 27953 1 240 . 1 . 1 67 67 ARG N N 15 123.004 0.2 . 1 . . . . . 65 R N . 27953 1 241 . 1 . 1 68 68 LYS H H 1 7.6875 0.02 . 1 . . . . . 66 K H . 27953 1 242 . 1 . 1 68 68 LYS CA C 13 59.3227 0.2 . 1 . . . . . 66 K CA . 27953 1 243 . 1 . 1 68 68 LYS CB C 13 31.908 0.2 . 1 . . . . . 66 K CB . 27953 1 244 . 1 . 1 68 68 LYS N N 15 118.204 0.2 . 1 . . . . . 66 K N . 27953 1 245 . 1 . 1 69 69 ASN H H 1 7.5405 0.02 . 1 . . . . . 67 N H . 27953 1 246 . 1 . 1 69 69 ASN CA C 13 55.7195 0.2 . 1 . . . . . 67 N CA . 27953 1 247 . 1 . 1 69 69 ASN CB C 13 38.7595 0.2 . 1 . . . . . 67 N CB . 27953 1 248 . 1 . 1 69 69 ASN N N 15 115.526 0.2 . 1 . . . . . 67 N N . 27953 1 249 . 1 . 1 70 70 TYR H H 1 8.339 0.02 . 1 . . . . . 68 Y H . 27953 1 250 . 1 . 1 70 70 TYR CA C 13 60.7953 0.2 . 1 . . . . . 68 Y CA . 27953 1 251 . 1 . 1 70 70 TYR CB C 13 38.7247 0.2 . 1 . . . . . 68 Y CB . 27953 1 252 . 1 . 1 70 70 TYR N N 15 122.76 0.2 . 1 . . . . . 68 Y N . 27953 1 253 . 1 . 1 71 71 ASP H H 1 8.51229 0.02 . 1 . . . . . 69 D H . 27953 1 254 . 1 . 1 71 71 ASP CA C 13 55.5011 0.2 . 1 . . . . . 69 D CA . 27953 1 255 . 1 . 1 71 71 ASP CB C 13 40.8993 0.2 . 1 . . . . . 69 D CB . 27953 1 256 . 1 . 1 71 71 ASP N N 15 118.218 0.2 . 1 . . . . . 69 D N . 27953 1 257 . 1 . 1 72 72 LEU H H 1 7.41621 0.02 . 1 . . . . . 70 L H . 27953 1 258 . 1 . 1 72 72 LEU CA C 13 57.68 0.2 . 1 . . . . . 70 L CA . 27953 1 259 . 1 . 1 72 72 LEU CB C 13 45.143 0.2 . 1 . . . . . 70 L CB . 27953 1 260 . 1 . 1 72 72 LEU N N 15 119.956 0.2 . 1 . . . . . 70 L N . 27953 1 261 . 1 . 1 73 73 PHE H H 1 7.8318 0.02 . 1 . . . . . 71 F H . 27953 1 262 . 1 . 1 73 73 PHE N N 15 119.907 0.2 . 1 . . . . . 71 F N . 27953 1 stop_ save_