data_19059 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19059 _Entry.Title ; ns5a308 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-27 _Entry.Accession_date 2013-02-27 _Entry.Last_release_date 2014-03-03 _Entry.Original_release_date 2014-03-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'HCV - NS5A protein - D2 domain - 308-327 sequence' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Roland Montserret . . . 19059 2 Aurelie Badillo . . . 19059 3 Xavier Hanoulle . . . 19059 4 Guy Lippens . . . 19059 5 Francois Penin . . . 19059 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19059 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'domain 2' . 19059 'Hepatitis C virus' . 19059 'intrinsically disordered protein' . 19059 NMR . 19059 'NS5A protein' . 19059 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19059 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 81 19059 '15N chemical shifts' 14 19059 '1H chemical shifts' 149 19059 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-03-03 2013-02-27 original author . 19059 stop_ save_ ############### # Citations # ############### save_ns5a308 _Citation.Sf_category citations _Citation.Sf_framecode ns5a308 _Citation.Entry_ID 19059 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ns5a308 _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Roland Montserret . . . 19059 1 2 Aurelie Badillo . . . 19059 1 3 Xavier Hanoulle . . . 19059 1 4 Guy Lippens . . . 19059 1 5 Francois Penin . . . 19059 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19059 _Assembly.ID 1 _Assembly.Name ns5a308 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 ns5a308 1 $entity A . yes native no no . . . 19059 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19059 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KFPRAMPIWARPDYNPPLLE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2414.867 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M5L . Ns5a308 . . . . . 100.00 20 100.00 100.00 2.19e-04 . . . . 19059 1 2 no DBJ BAD73970 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 100.00 100.00 1.31e-04 . . . . 19059 1 3 no DBJ BAF56924 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 95.00 447 100.00 100.00 2.55e-02 . . . . 19059 1 4 no DBJ BAF56926 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 100.00 447 100.00 100.00 4.96e-03 . . . . 19059 1 5 no DBJ BAF56930 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 100.00 447 100.00 100.00 6.02e-03 . . . . 19059 1 6 no DBJ BAF56934 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 100.00 447 100.00 100.00 8.11e-03 . . . . 19059 1 7 no EMBL CAB41950 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3012 100.00 100.00 1.37e-04 . . . . 19059 1 8 no EMBL CAB41951 . "polyprotein [Hepatitis C virus]" . . . . . 95.00 3010 100.00 100.00 5.63e-04 . . . . 19059 1 9 no EMBL CAB46677 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 100.00 100.00 1.20e-04 . . . . 19059 1 10 no EMBL CAB46911 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 100.00 2201 100.00 100.00 9.22e-05 . . . . 19059 1 11 no EMBL CAB46913 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 100.00 1985 100.00 100.00 1.07e-04 . . . . 19059 1 12 no GB AAC41018 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 447 100.00 100.00 6.76e-03 . . . . 19059 1 13 no GB AAG22682 . "NS5A, partial [Hepatitis C virus subtype 1b]" . . . . . 100.00 447 100.00 100.00 5.21e-03 . . . . 19059 1 14 no GB AAG22683 . "NS5A, partial [Hepatitis C virus subtype 1b]" . . . . . 100.00 447 100.00 100.00 9.65e-03 . . . . 19059 1 15 no GB AAG22685 . "NS5A, partial [Hepatitis C virus subtype 1b]" . . . . . 100.00 447 100.00 100.00 9.83e-03 . . . . 19059 1 16 no GB AAG22686 . "NS5A, partial [Hepatitis C virus subtype 1b]" . . . . . 100.00 447 100.00 100.00 6.19e-03 . . . . 19059 1 17 no SP Q9WMX2 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3010 100.00 100.00 1.20e-04 . . . . 19059 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 1 308 LYS . 19059 1 2 309 PHE . 19059 1 3 310 PRO . 19059 1 4 311 ARG . 19059 1 5 312 ALA . 19059 1 6 313 MET . 19059 1 7 314 PRO . 19059 1 8 315 ILE . 19059 1 9 316 TRP . 19059 1 10 317 ALA . 19059 1 11 318 ARG . 19059 1 12 319 PRO . 19059 1 13 320 ASP . 19059 1 14 321 TYR . 19059 1 15 322 ASN . 19059 1 16 323 PRO . 19059 1 17 324 PRO . 19059 1 18 325 LEU . 19059 1 19 326 LEU . 19059 1 20 327 GLU . 19059 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 . LYS 1 1 19059 1 . PHE 2 2 19059 1 . PRO 3 3 19059 1 . ARG 4 4 19059 1 . ALA 5 5 19059 1 . MET 6 6 19059 1 . PRO 7 7 19059 1 . ILE 8 8 19059 1 . TRP 9 9 19059 1 . ALA 10 10 19059 1 . ARG 11 11 19059 1 . PRO 12 12 19059 1 . ASP 13 13 19059 1 . TYR 14 14 19059 1 . ASN 15 15 19059 1 . PRO 16 16 19059 1 . PRO 17 17 19059 1 . LEU 18 18 19059 1 . LEU 19 19 19059 1 . GLU 20 20 19059 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 19059 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 333284 virus . 'Hepatitis C Virus' . HCV . Viruses . Hepacivirus 'Hepatitis C Virus' 'con 1' . . . . . . . . . . . . . . . . . 'strain con 1 - genotype 1b' . . 19059 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 19059 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' none . . . . . . . . . . . . . . . . . . . . . none . . . 'unlabeled sample' . . 19059 1 2 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pt7-7 . . . '15N 13C labeled sample' . . 19059 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19059 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'unlabelled sample' _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 'natural abundance' . . 1 $entity . . 10 . . mM 1 . . . 19059 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 19059 1 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM 1 . . . 19059 1 4 H20 'natural abundance' . . . . . . 95 . . % 1 . . . 19059 1 5 D20 'natural abundance' . . . . . . 5 . . % 1 . . . 19059 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19059 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'labelled sample' _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 '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1 . . mM 0.2 . . . 19059 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 1 . . . 19059 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 1 . . . 19059 2 4 H20 'natural abundance' . . . . . . 95 . . % 1 . . . 19059 2 5 D20 'natural abundance' . . . . . . 5 . . % 1 . . . 19059 2 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 19059 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 40 10 mM 19059 1 pH 6.5 0.2 pH 19059 1 pressure 1 . atm 19059 1 temperature 298 0.1 K 19059 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19059 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19059 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19059 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19059 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19059 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19059 2 'data analysis' 19059 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19059 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.30 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19059 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19059 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 19059 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19059 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19059 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 19059 _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-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19059 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19059 1 3 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19059 1 4 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19059 1 5 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19059 1 6 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19059 1 7 '3D HNCOCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19059 1 8 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19059 1 9 '3D HNHA' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19059 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19059 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19059 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 19059 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19059 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 19059 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 19059 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _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-1H NOESY' . . . 19059 1 3 '2D 1H-15N HSQC' . . . 19059 1 4 '2D 1H-13C HSQC' . . . 19059 1 6 '3D HNCACB' . . . 19059 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 3.88 0.01 . 1 . . . A 308 LYS HA . 19059 1 2 . 1 1 1 1 LYS HB2 H 1 1.82 0.01 . 1 . . . A 308 LYS HB2 . 19059 1 3 . 1 1 1 1 LYS HB3 H 1 1.82 0.01 . 1 . . . A 308 LYS HB3 . 19059 1 4 . 1 1 1 1 LYS HG2 H 1 1.38 0.01 . 1 . . . A 308 LYS HG2 . 19059 1 5 . 1 1 1 1 LYS HG3 H 1 1.38 0.01 . 1 . . . A 308 LYS HG3 . 19059 1 6 . 1 1 1 1 LYS HD2 H 1 1.68 0.01 . 1 . . . A 308 LYS HD2 . 19059 1 7 . 1 1 1 1 LYS HD3 H 1 1.68 0.01 . 1 . . . A 308 LYS HD3 . 19059 1 8 . 1 1 1 1 LYS HE2 H 1 2.99 0.01 . 1 . . . A 308 LYS HE2 . 19059 1 9 . 1 1 1 1 LYS HE3 H 1 2.99 0.01 . 1 . . . A 308 LYS HE3 . 19059 1 10 . 1 1 1 1 LYS C C 13 175.67 0.01 . 1 . . . A 308 LYS C . 19059 1 11 . 1 1 1 1 LYS CA C 13 56.82 0.01 . 1 . . . A 308 LYS CA . 19059 1 12 . 1 1 1 1 LYS CB C 13 33.14 0.01 . 1 . . . A 308 LYS CB . 19059 1 13 . 1 1 1 1 LYS CG C 13 23.49 0.01 . 1 . . . A 308 LYS CG . 19059 1 14 . 1 1 1 1 LYS CD C 13 28.71 0.01 . 1 . . . A 308 LYS CD . 19059 1 15 . 1 1 1 1 LYS CE C 13 41.49 0.01 . 1 . . . A 308 LYS CE . 19059 1 16 . 1 1 2 2 PHE H H 1 7.35 0.01 . 1 . . . A 309 PHE H . 19059 1 17 . 1 1 2 2 PHE HA H 1 4.94 0.01 . 1 . . . A 309 PHE HA . 19059 1 18 . 1 1 2 2 PHE HB2 H 1 3.21 0.01 . 2 . . . A 309 PHE HB2 . 19059 1 19 . 1 1 2 2 PHE HB3 H 1 2.96 0.01 . 2 . . . A 309 PHE HB3 . 19059 1 20 . 1 1 2 2 PHE CA C 13 55.41 0.01 . 1 . . . A 309 PHE CA . 19059 1 21 . 1 1 2 2 PHE CB C 13 39.17 0.01 . 1 . . . A 309 PHE CB . 19059 1 22 . 1 1 2 2 PHE N N 15 121.84 0.01 . 1 . . . A 309 PHE N . 19059 1 23 . 1 1 3 3 PRO HA H 1 4.46 0.01 . 1 . . . A 310 PRO HA . 19059 1 24 . 1 1 3 3 PRO HB2 H 1 2.29 0.01 . 2 . . . A 310 PRO HB2 . 19059 1 25 . 1 1 3 3 PRO HB3 H 1 1.92 0.01 . 2 . . . A 310 PRO HB3 . 19059 1 26 . 1 1 3 3 PRO HG2 H 1 2.00 0.01 . 1 . . . A 310 PRO HG2 . 19059 1 27 . 1 1 3 3 PRO HG3 H 1 2.00 0.01 . 1 . . . A 310 PRO HG3 . 19059 1 28 . 1 1 3 3 PRO HD2 H 1 3.84 0.01 . 2 . . . A 310 PRO HD2 . 19059 1 29 . 1 1 3 3 PRO HD3 H 1 3.54 0.01 . 2 . . . A 310 PRO HD3 . 19059 1 30 . 1 1 3 3 PRO C C 13 176.64 0.01 . 1 . . . A 310 PRO C . 19059 1 31 . 1 1 3 3 PRO CA C 13 63.29 0.01 . 1 . . . A 310 PRO CA . 19059 1 32 . 1 1 3 3 PRO CB C 13 32.13 0.01 . 1 . . . A 310 PRO CB . 19059 1 33 . 1 1 3 3 PRO CG C 13 27.43 0.01 . 1 . . . A 310 PRO CG . 19059 1 34 . 1 1 3 3 PRO CD C 13 50.80 0.01 . 1 . . . A 310 PRO CD . 19059 1 35 . 1 1 4 4 ARG H H 1 8.30 0.01 . 1 . . . A 311 ARG H . 19059 1 36 . 1 1 4 4 ARG HA H 1 4.29 0.01 . 1 . . . A 311 ARG HA . 19059 1 37 . 1 1 4 4 ARG HB2 H 1 1.84 0.01 . 2 . . . A 311 ARG HB2 . 19059 1 38 . 1 1 4 4 ARG HB3 H 1 1.79 0.01 . 2 . . . A 311 ARG HB3 . 19059 1 39 . 1 1 4 4 ARG HG2 H 1 1.67 0.01 . 1 . . . A 311 ARG HG2 . 19059 1 40 . 1 1 4 4 ARG HG3 H 1 1.67 0.01 . 1 . . . A 311 ARG HG3 . 19059 1 41 . 1 1 4 4 ARG HD2 H 1 3.21 0.01 . 1 . . . A 311 ARG HD2 . 19059 1 42 . 1 1 4 4 ARG HD3 H 1 3.21 0.01 . 1 . . . A 311 ARG HD3 . 19059 1 43 . 1 1 4 4 ARG C C 13 175.96 0.01 . 1 . . . A 311 ARG C . 19059 1 44 . 1 1 4 4 ARG CA C 13 56.29 0.01 . 1 . . . A 311 ARG CA . 19059 1 45 . 1 1 4 4 ARG CB C 13 30.86 0.01 . 1 . . . A 311 ARG CB . 19059 1 46 . 1 1 4 4 ARG CG C 13 26.97 0.01 . 1 . . . A 311 ARG CG . 19059 1 47 . 1 1 4 4 ARG CD C 13 43.31 0.01 . 1 . . . A 311 ARG CD . 19059 1 48 . 1 1 4 4 ARG N N 15 121.38 0.01 . 1 . . . A 311 ARG N . 19059 1 49 . 1 1 5 5 ALA H H 1 8.34 0.01 . 1 . . . A 312 ALA H . 19059 1 50 . 1 1 5 5 ALA HA H 1 4.32 0.01 . 1 . . . A 312 ALA HA . 19059 1 51 . 1 1 5 5 ALA HB1 H 1 1.36 0.01 . 1 . . . A 312 ALA HB1 . 19059 1 52 . 1 1 5 5 ALA HB2 H 1 1.36 0.01 . 1 . . . A 312 ALA HB2 . 19059 1 53 . 1 1 5 5 ALA HB3 H 1 1.36 0.01 . 1 . . . A 312 ALA HB3 . 19059 1 54 . 1 1 5 5 ALA C C 13 177.25 0.01 . 1 . . . A 312 ALA C . 19059 1 55 . 1 1 5 5 ALA CA C 13 52.29 0.01 . 1 . . . A 312 ALA CA . 19059 1 56 . 1 1 5 5 ALA CB C 13 19.12 0.01 . 1 . . . A 312 ALA CB . 19059 1 57 . 1 1 5 5 ALA N N 15 125.05 0.01 . 1 . . . A 312 ALA N . 19059 1 58 . 1 1 6 6 MET H H 1 8.22 0.01 . 1 . . . A 313 MET H . 19059 1 59 . 1 1 6 6 MET HA H 1 4.66 0.01 . 1 . . . A 313 MET HA . 19059 1 60 . 1 1 6 6 MET HB2 H 1 1.93 0.01 . 2 . . . A 313 MET HB2 . 19059 1 61 . 1 1 6 6 MET HB3 H 1 1.87 0.01 . 2 . . . A 313 MET HB3 . 19059 1 62 . 1 1 6 6 MET HG2 H 1 2.50 0.01 . 1 . . . A 313 MET HG2 . 19059 1 63 . 1 1 6 6 MET HG3 H 1 2.50 0.01 . 1 . . . A 313 MET HG3 . 19059 1 64 . 1 1 6 6 MET HE1 H 1 2.04 0.01 . 1 . . . A 313 MET HE1 . 19059 1 65 . 1 1 6 6 MET HE2 H 1 2.04 0.01 . 1 . . . A 313 MET HE2 . 19059 1 66 . 1 1 6 6 MET HE3 H 1 2.04 0.01 . 1 . . . A 313 MET HE3 . 19059 1 67 . 1 1 6 6 MET CA C 13 53.15 0.01 . 1 . . . A 313 MET CA . 19059 1 68 . 1 1 6 6 MET CB C 13 32.67 0.01 . 1 . . . A 313 MET CB . 19059 1 69 . 1 1 6 6 MET CG C 13 31.73 0.01 . 1 . . . A 313 MET CG . 19059 1 70 . 1 1 6 6 MET CE C 13 16.98 0.01 . 1 . . . A 313 MET CE . 19059 1 71 . 1 1 6 6 MET N N 15 121.32 0.01 . 1 . . . A 313 MET N . 19059 1 72 . 1 1 7 7 PRO HA H 1 4.27 0.01 . 1 . . . A 314 PRO HA . 19059 1 73 . 1 1 7 7 PRO HB2 H 1 1.89 0.01 . 2 . . . A 314 PRO HB2 . 19059 1 74 . 1 1 7 7 PRO HB3 H 1 1.00 0.01 . 2 . . . A 314 PRO HB3 . 19059 1 75 . 1 1 7 7 PRO HG2 H 1 1.81 0.01 . 1 . . . A 314 PRO HG2 . 19059 1 76 . 1 1 7 7 PRO HG3 H 1 1.81 0.01 . 1 . . . A 314 PRO HG3 . 19059 1 77 . 1 1 7 7 PRO HD2 H 1 3.72 0.01 . 2 . . . A 314 PRO HD2 . 19059 1 78 . 1 1 7 7 PRO HD3 H 1 3.38 0.01 . 2 . . . A 314 PRO HD3 . 19059 1 79 . 1 1 7 7 PRO C C 13 177.16 0.01 . 1 . . . A 314 PRO C . 19059 1 80 . 1 1 7 7 PRO CA C 13 62.86 0.01 . 1 . . . A 314 PRO CA . 19059 1 81 . 1 1 7 7 PRO CB C 13 31.71 0.01 . 1 . . . A 314 PRO CB . 19059 1 82 . 1 1 7 7 PRO CG C 13 27.41 0.01 . 1 . . . A 314 PRO CG . 19059 1 83 . 1 1 7 7 PRO CD C 13 50.54 0.01 . 1 . . . A 314 PRO CD . 19059 1 84 . 1 1 8 8 ILE H H 1 8.20 0.01 . 1 . . . A 315 ILE H . 19059 1 85 . 1 1 8 8 ILE HA H 1 3.89 0.01 . 1 . . . A 315 ILE HA . 19059 1 86 . 1 1 8 8 ILE HB H 1 1.79 0.01 . 1 . . . A 315 ILE HB . 19059 1 87 . 1 1 8 8 ILE HG12 H 1 1.41 0.01 . 2 . . . A 315 ILE HG12 . 19059 1 88 . 1 1 8 8 ILE HG13 H 1 1.15 0.01 . 2 . . . A 315 ILE HG13 . 19059 1 89 . 1 1 8 8 ILE HG21 H 1 0.86 0.01 . 1 . . . A 315 ILE HG21 . 19059 1 90 . 1 1 8 8 ILE HG22 H 1 0.86 0.01 . 1 . . . A 315 ILE HG22 . 19059 1 91 . 1 1 8 8 ILE HG23 H 1 0.86 0.01 . 1 . . . A 315 ILE HG23 . 19059 1 92 . 1 1 8 8 ILE HD11 H 1 0.86 0.01 . 1 . . . A 315 ILE HD11 . 19059 1 93 . 1 1 8 8 ILE HD12 H 1 0.86 0.01 . 1 . . . A 315 ILE HD12 . 19059 1 94 . 1 1 8 8 ILE HD13 H 1 0.86 0.01 . 1 . . . A 315 ILE HD13 . 19059 1 95 . 1 1 8 8 ILE C C 13 176.02 0.01 . 1 . . . A 315 ILE C . 19059 1 96 . 1 1 8 8 ILE CA C 13 62.46 0.01 . 1 . . . A 315 ILE CA . 19059 1 97 . 1 1 8 8 ILE CB C 13 38.47 0.01 . 1 . . . A 315 ILE CB . 19059 1 98 . 1 1 8 8 ILE CG1 C 13 27.49 0.01 . 1 . . . A 315 ILE CG1 . 19059 1 99 . 1 1 8 8 ILE CG2 C 13 17.39 0.01 . 1 . . . A 315 ILE CG2 . 19059 1 100 . 1 1 8 8 ILE CD1 C 13 13.20 0.01 . 1 . . . A 315 ILE CD1 . 19059 1 101 . 1 1 8 8 ILE N N 15 120.31 0.01 . 1 . . . A 315 ILE N . 19059 1 102 . 1 1 9 9 TRP H H 1 7.33 0.01 . 1 . . . A 316 TRP H . 19059 1 103 . 1 1 9 9 TRP HA H 1 4.43 0.01 . 1 . . . A 316 TRP HA . 19059 1 104 . 1 1 9 9 TRP HB2 H 1 3.28 0.01 . 2 . . . A 316 TRP HB2 . 19059 1 105 . 1 1 9 9 TRP HB3 H 1 3.15 0.01 . 2 . . . A 316 TRP HB3 . 19059 1 106 . 1 1 9 9 TRP HD1 H 1 7.23 0.01 . 1 . . . A 316 TRP HD1 . 19059 1 107 . 1 1 9 9 TRP HE1 H 1 10.27 0.01 . 1 . . . A 316 TRP HE1 . 19059 1 108 . 1 1 9 9 TRP HE3 H 1 7.52 0.01 . 1 . . . A 316 TRP HE3 . 19059 1 109 . 1 1 9 9 TRP HZ2 H 1 7.49 0.01 . 1 . . . A 316 TRP HZ2 . 19059 1 110 . 1 1 9 9 TRP HZ3 H 1 7.13 0.01 . 1 . . . A 316 TRP HZ3 . 19059 1 111 . 1 1 9 9 TRP HH2 H 1 7.23 0.01 . 1 . . . A 316 TRP HH2 . 19059 1 112 . 1 1 9 9 TRP C C 13 175.73 0.01 . 1 . . . A 316 TRP C . 19059 1 113 . 1 1 9 9 TRP CA C 13 56.48 0.01 . 1 . . . A 316 TRP CA . 19059 1 114 . 1 1 9 9 TRP CB C 13 29.00 0.01 . 1 . . . A 316 TRP CB . 19059 1 115 . 1 1 9 9 TRP N N 15 120.42 0.01 . 1 . . . A 316 TRP N . 19059 1 116 . 1 1 10 10 ALA H H 1 7.63 0.01 . 1 . . . A 317 ALA H . 19059 1 117 . 1 1 10 10 ALA HA H 1 4.32 0.01 . 1 . . . A 317 ALA HA . 19059 1 118 . 1 1 10 10 ALA HB1 H 1 1.13 0.01 . 1 . . . A 317 ALA HB1 . 19059 1 119 . 1 1 10 10 ALA HB2 H 1 1.13 0.01 . 1 . . . A 317 ALA HB2 . 19059 1 120 . 1 1 10 10 ALA HB3 H 1 1.13 0.01 . 1 . . . A 317 ALA HB3 . 19059 1 121 . 1 1 10 10 ALA C C 13 176.73 0.01 . 1 . . . A 317 ALA C . 19059 1 122 . 1 1 10 10 ALA CA C 13 52.03 0.01 . 1 . . . A 317 ALA CA . 19059 1 123 . 1 1 10 10 ALA CB C 13 19.36 0.01 . 1 . . . A 317 ALA CB . 19059 1 124 . 1 1 10 10 ALA N N 15 125.11 0.01 . 1 . . . A 317 ALA N . 19059 1 125 . 1 1 11 11 ARG H H 1 7.84 0.01 . 1 . . . A 318 ARG H . 19059 1 126 . 1 1 11 11 ARG HA H 1 4.47 0.01 . 1 . . . A 318 ARG HA . 19059 1 127 . 1 1 11 11 ARG HB2 H 1 1.87 0.01 . 2 . . . A 318 ARG HB2 . 19059 1 128 . 1 1 11 11 ARG HB3 H 1 1.72 0.01 . 2 . . . A 318 ARG HB3 . 19059 1 129 . 1 1 11 11 ARG HG2 H 1 1.67 0.01 . 2 . . . A 318 ARG HG2 . 19059 1 130 . 1 1 11 11 ARG HG3 H 1 1.58 0.01 . 2 . . . A 318 ARG HG3 . 19059 1 131 . 1 1 11 11 ARG HD2 H 1 3.15 0.01 . 1 . . . A 318 ARG HD2 . 19059 1 132 . 1 1 11 11 ARG HD3 H 1 3.15 0.01 . 1 . . . A 318 ARG HD3 . 19059 1 133 . 1 1 11 11 ARG HE H 1 7.33 0.01 . 1 . . . A 318 ARG HE . 19059 1 134 . 1 1 11 11 ARG CA C 13 54.12 0.01 . 1 . . . A 318 ARG CA . 19059 1 135 . 1 1 11 11 ARG CB C 13 30.37 0.01 . 1 . . . A 318 ARG CB . 19059 1 136 . 1 1 11 11 ARG CG C 13 26.63 0.01 . 1 . . . A 318 ARG CG . 19059 1 137 . 1 1 11 11 ARG CD C 13 43.39 0.01 . 1 . . . A 318 ARG CD . 19059 1 138 . 1 1 11 11 ARG N N 15 120.77 0.01 . 1 . . . A 318 ARG N . 19059 1 139 . 1 1 12 12 PRO HA H 1 4.39 0.01 . 1 . . . A 319 PRO HA . 19059 1 140 . 1 1 12 12 PRO HB2 H 1 2.26 0.01 . 2 . . . A 319 PRO HB2 . 19059 1 141 . 1 1 12 12 PRO HB3 H 1 1.87 0.01 . 2 . . . A 319 PRO HB3 . 19059 1 142 . 1 1 12 12 PRO HG2 H 1 2.02 0.01 . 1 . . . A 319 PRO HG2 . 19059 1 143 . 1 1 12 12 PRO HG3 H 1 2.02 0.01 . 1 . . . A 319 PRO HG3 . 19059 1 144 . 1 1 12 12 PRO HD2 H 1 3.77 0.01 . 2 . . . A 319 PRO HD2 . 19059 1 145 . 1 1 12 12 PRO HD3 H 1 3.64 0.01 . 2 . . . A 319 PRO HD3 . 19059 1 146 . 1 1 12 12 PRO C C 13 176.49 0.01 . 1 . . . A 319 PRO C . 19059 1 147 . 1 1 12 12 PRO CA C 13 63.89 0.01 . 1 . . . A 319 PRO CA . 19059 1 148 . 1 1 12 12 PRO CB C 13 31.88 0.01 . 1 . . . A 319 PRO CB . 19059 1 149 . 1 1 12 12 PRO CG C 13 27.28 0.01 . 1 . . . A 319 PRO CG . 19059 1 150 . 1 1 12 12 PRO CD C 13 50.42 0.01 . 1 . . . A 319 PRO CD . 19059 1 151 . 1 1 13 13 ASP H H 1 8.32 0.01 . 1 . . . A 320 ASP H . 19059 1 152 . 1 1 13 13 ASP HA H 1 4.53 0.01 . 1 . . . A 320 ASP HA . 19059 1 153 . 1 1 13 13 ASP HB2 H 1 2.66 0.01 . 1 . . . A 320 ASP HB2 . 19059 1 154 . 1 1 13 13 ASP HB3 H 1 2.66 0.01 . 1 . . . A 320 ASP HB3 . 19059 1 155 . 1 1 13 13 ASP C C 13 175.56 0.01 . 1 . . . A 320 ASP C . 19059 1 156 . 1 1 13 13 ASP CA C 13 54.06 0.01 . 1 . . . A 320 ASP CA . 19059 1 157 . 1 1 13 13 ASP CB C 13 40.49 0.01 . 1 . . . A 320 ASP CB . 19059 1 158 . 1 1 13 13 ASP N N 15 117.94 0.01 . 1 . . . A 320 ASP N . 19059 1 159 . 1 1 14 14 TYR H H 1 7.84 0.01 . 1 . . . A 321 TYR H . 19059 1 160 . 1 1 14 14 TYR HA H 1 4.53 0.01 . 1 . . . A 321 TYR HA . 19059 1 161 . 1 1 14 14 TYR HB2 H 1 3.03 0.01 . 2 . . . A 321 TYR HB2 . 19059 1 162 . 1 1 14 14 TYR HB3 H 1 2.96 0.01 . 2 . . . A 321 TYR HB3 . 19059 1 163 . 1 1 14 14 TYR HD1 H 1 7.10 0.01 . 1 . . . A 321 TYR HD1 . 19059 1 164 . 1 1 14 14 TYR HD2 H 1 7.10 0.01 . 1 . . . A 321 TYR HD2 . 19059 1 165 . 1 1 14 14 TYR HE1 H 1 6.80 0.01 . 1 . . . A 321 TYR HE1 . 19059 1 166 . 1 1 14 14 TYR HE2 H 1 6.80 0.01 . 1 . . . A 321 TYR HE2 . 19059 1 167 . 1 1 14 14 TYR C C 13 174.72 0.01 . 1 . . . A 321 TYR C . 19059 1 168 . 1 1 14 14 TYR CA C 13 58.08 0.01 . 1 . . . A 321 TYR CA . 19059 1 169 . 1 1 14 14 TYR CB C 13 39.14 0.01 . 1 . . . A 321 TYR CB . 19059 1 170 . 1 1 14 14 TYR N N 15 120.58 0.01 . 1 . . . A 321 TYR N . 19059 1 171 . 1 1 15 15 ASN H H 1 8.18 0.01 . 1 . . . A 322 ASN H . 19059 1 172 . 1 1 15 15 ASN HA H 1 4.93 0.01 . 1 . . . A 322 ASN HA . 19059 1 173 . 1 1 15 15 ASN HB2 H 1 2.66 0.01 . 2 . . . A 322 ASN HB2 . 19059 1 174 . 1 1 15 15 ASN HB3 H 1 2.51 0.01 . 2 . . . A 322 ASN HB3 . 19059 1 175 . 1 1 15 15 ASN HD21 H 1 7.51 0.01 . 2 . . . A 322 ASN HD21 . 19059 1 176 . 1 1 15 15 ASN HD22 H 1 6.85 0.01 . 2 . . . A 322 ASN HD22 . 19059 1 177 . 1 1 15 15 ASN CA C 13 50.81 0.01 . 1 . . . A 322 ASN CA . 19059 1 178 . 1 1 15 15 ASN CB C 13 39.15 0.01 . 1 . . . A 322 ASN CB . 19059 1 179 . 1 1 15 15 ASN N N 15 123.95 0.01 . 1 . . . A 322 ASN N . 19059 1 180 . 1 1 16 16 PRO HA H 1 4.49 0.01 . 1 . . . A 323 PRO HA . 19059 1 181 . 1 1 16 16 PRO HB2 H 1 2.26 0.01 . 2 . . . A 323 PRO HB2 . 19059 1 182 . 1 1 16 16 PRO HB3 H 1 1.93 0.01 . 2 . . . A 323 PRO HB3 . 19059 1 183 . 1 1 16 16 PRO HG2 H 1 1.93 0.01 . 1 . . . A 323 PRO HG2 . 19059 1 184 . 1 1 16 16 PRO HG3 H 1 1.93 0.01 . 1 . . . A 323 PRO HG3 . 19059 1 185 . 1 1 16 16 PRO HD2 H 1 3.58 0.01 . 2 . . . A 323 PRO HD2 . 19059 1 186 . 1 1 16 16 PRO HD3 H 1 3.38 0.01 . 2 . . . A 323 PRO HD3 . 19059 1 187 . 1 1 16 16 PRO CA C 13 61.44 0.01 . 1 . . . A 323 PRO CA . 19059 1 188 . 1 1 16 16 PRO CB C 13 30.93 0.01 . 1 . . . A 323 PRO CB . 19059 1 189 . 1 1 16 16 PRO CG C 13 27.20 0.01 . 1 . . . A 323 PRO CG . 19059 1 190 . 1 1 16 16 PRO CD C 13 50.44 0.01 . 1 . . . A 323 PRO CD . 19059 1 191 . 1 1 17 17 PRO HA H 1 4.40 0.01 . 1 . . . A 324 PRO HA . 19059 1 192 . 1 1 17 17 PRO HB2 H 1 2.26 0.01 . 2 . . . A 324 PRO HB2 . 19059 1 193 . 1 1 17 17 PRO HB3 H 1 1.88 0.01 . 2 . . . A 324 PRO HB3 . 19059 1 194 . 1 1 17 17 PRO HG2 H 1 2.03 0.01 . 1 . . . A 324 PRO HG2 . 19059 1 195 . 1 1 17 17 PRO HG3 H 1 2.03 0.01 . 1 . . . A 324 PRO HG3 . 19059 1 196 . 1 1 17 17 PRO HD2 H 1 3.77 0.01 . 2 . . . A 324 PRO HD2 . 19059 1 197 . 1 1 17 17 PRO HD3 H 1 3.64 0.01 . 2 . . . A 324 PRO HD3 . 19059 1 198 . 1 1 17 17 PRO C C 13 176.55 0.01 . 1 . . . A 324 PRO C . 19059 1 199 . 1 1 17 17 PRO CA C 13 62.95 0.01 . 1 . . . A 324 PRO CA . 19059 1 200 . 1 1 17 17 PRO CB C 13 31.99 0.01 . 1 . . . A 324 PRO CB . 19059 1 201 . 1 1 17 17 PRO CG C 13 27.38 0.01 . 1 . . . A 324 PRO CG . 19059 1 202 . 1 1 17 17 PRO CD C 13 50.53 0.01 . 1 . . . A 324 PRO CD . 19059 1 203 . 1 1 18 18 LEU H H 1 8.25 0.01 . 1 . . . A 325 LEU H . 19059 1 204 . 1 1 18 18 LEU HA H 1 4.35 0.01 . 1 . . . A 325 LEU HA . 19059 1 205 . 1 1 18 18 LEU HB2 H 1 1.61 0.01 . 1 . . . A 325 LEU HB2 . 19059 1 206 . 1 1 18 18 LEU HB3 H 1 1.61 0.01 . 1 . . . A 325 LEU HB3 . 19059 1 207 . 1 1 18 18 LEU HD11 H 1 0.93 0.01 . 2 . . . A 325 LEU HD11 . 19059 1 208 . 1 1 18 18 LEU HD12 H 1 0.93 0.01 . 2 . . . A 325 LEU HD12 . 19059 1 209 . 1 1 18 18 LEU HD13 H 1 0.93 0.01 . 2 . . . A 325 LEU HD13 . 19059 1 210 . 1 1 18 18 LEU HD21 H 1 0.88 0.01 . 2 . . . A 325 LEU HD21 . 19059 1 211 . 1 1 18 18 LEU HD22 H 1 0.88 0.01 . 2 . . . A 325 LEU HD22 . 19059 1 212 . 1 1 18 18 LEU HD23 H 1 0.88 0.01 . 2 . . . A 325 LEU HD23 . 19059 1 213 . 1 1 18 18 LEU C C 13 177.03 0.01 . 1 . . . A 325 LEU C . 19059 1 214 . 1 1 18 18 LEU CA C 13 55.11 0.01 . 1 . . . A 325 LEU CA . 19059 1 215 . 1 1 18 18 LEU CB C 13 42.38 0.01 . 1 . . . A 325 LEU CB . 19059 1 216 . 1 1 18 18 LEU CD1 C 13 24.88 0.01 . 2 . . . A 325 LEU CD1 . 19059 1 217 . 1 1 18 18 LEU CD2 C 13 23.71 0.01 . 2 . . . A 325 LEU CD2 . 19059 1 218 . 1 1 18 18 LEU N N 15 122.42 0.01 . 1 . . . A 325 LEU N . 19059 1 219 . 1 1 19 19 LEU H H 1 8.27 0.01 . 1 . . . A 326 LEU H . 19059 1 220 . 1 1 19 19 LEU HA H 1 4.42 0.01 . 1 . . . A 326 LEU HA . 19059 1 221 . 1 1 19 19 LEU HB2 H 1 1.63 0.01 . 1 . . . A 326 LEU HB2 . 19059 1 222 . 1 1 19 19 LEU HB3 H 1 1.63 0.01 . 1 . . . A 326 LEU HB3 . 19059 1 223 . 1 1 19 19 LEU HD11 H 1 0.93 0.01 . 2 . . . A 326 LEU HD11 . 19059 1 224 . 1 1 19 19 LEU HD12 H 1 0.93 0.01 . 2 . . . A 326 LEU HD12 . 19059 1 225 . 1 1 19 19 LEU HD13 H 1 0.93 0.01 . 2 . . . A 326 LEU HD13 . 19059 1 226 . 1 1 19 19 LEU HD21 H 1 0.87 0.01 . 2 . . . A 326 LEU HD21 . 19059 1 227 . 1 1 19 19 LEU HD22 H 1 0.87 0.01 . 2 . . . A 326 LEU HD22 . 19059 1 228 . 1 1 19 19 LEU HD23 H 1 0.87 0.01 . 2 . . . A 326 LEU HD23 . 19059 1 229 . 1 1 19 19 LEU C C 13 176.14 0.01 . 1 . . . A 326 LEU C . 19059 1 230 . 1 1 19 19 LEU CA C 13 55.12 0.01 . 1 . . . A 326 LEU CA . 19059 1 231 . 1 1 19 19 LEU CB C 13 42.38 0.01 . 1 . . . A 326 LEU CB . 19059 1 232 . 1 1 19 19 LEU CD1 C 13 24.90 0.01 . 2 . . . A 326 LEU CD1 . 19059 1 233 . 1 1 19 19 LEU CD2 C 13 23.43 0.01 . 2 . . . A 326 LEU CD2 . 19059 1 234 . 1 1 19 19 LEU N N 15 124.27 0.01 . 1 . . . A 326 LEU N . 19059 1 235 . 1 1 20 20 GLU H H 1 7.86 0.01 . 1 . . . A 327 GLU H . 19059 1 236 . 1 1 20 20 GLU HA H 1 4.14 0.01 . 1 . . . A 327 GLU HA . 19059 1 237 . 1 1 20 20 GLU HB2 H 1 2.04 0.01 . 2 . . . A 327 GLU HB2 . 19059 1 238 . 1 1 20 20 GLU HB3 H 1 1.89 0.01 . 2 . . . A 327 GLU HB3 . 19059 1 239 . 1 1 20 20 GLU HG2 H 1 2.18 0.01 . 1 . . . A 327 GLU HG2 . 19059 1 240 . 1 1 20 20 GLU HG3 H 1 2.18 0.01 . 1 . . . A 327 GLU HG3 . 19059 1 241 . 1 1 20 20 GLU CA C 13 57.98 0.01 . 1 . . . A 327 GLU CA . 19059 1 242 . 1 1 20 20 GLU CB C 13 31.42 0.01 . 1 . . . A 327 GLU CB . 19059 1 243 . 1 1 20 20 GLU CG C 13 36.57 0.01 . 1 . . . A 327 GLU CG . 19059 1 244 . 1 1 20 20 GLU N N 15 126.66 0.01 . 1 . . . A 327 GLU N . 19059 1 stop_ save_