data_30037 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30037 _Entry.Title ; NMR Structure of NS5A-D2 (JFH1) peptide (304-323) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-18 _Entry.Accession_date 2016-03-18 _Entry.Last_release_date 2016-03-22 _Entry.Original_release_date 2016-03-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 M. Dujardin M. . . . 30037 2 F. Cantrelle F. X. . . 30037 3 G. Lippens G. . . . 30037 4 X. Hanoulle X. . . . 30037 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PW-turn . 30037 'VIRAL PROTEIN' . 30037 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30037 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 66 30037 '15N chemical shifts' 20 30037 '1H chemical shifts' 138 30037 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 . . 2019-07-15 . original BMRB . 30037 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6HT4 'BMRB Entry Tracking System' 30037 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30037 _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 ; Cyclophilin A allows the allosteric regulation of a structural motif in the disordered domain 2 of NS5A and thereby fine-tunes HCV RNA replication ; _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 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _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 Marie Dujardin M. . . . 30037 1 2 Vanesa Madan V. . . . 30037 1 3 Neha Gandhi N. S. . . 30037 1 4 Francois-Xavier Cantrelle F. . . . 30037 1 5 Helene Launay H. . . . 30037 1 6 Isabelle Huvent I. . . . 30037 1 7 Ralf Bartenschlager R. . . . 30037 1 8 Guy Lippens G. . . . 30037 1 9 Xavier Hanoulle X. . . . 30037 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30037 _Assembly.ID 1 _Assembly.Name 'NS5A-D2(JFH1)peptide 304-323 (E.C.3.4.22.-,3.4.21.98,3.6.1.15,3.6.4.13,2.7.7.48)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30037 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30037 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GFPRALPAWARPDYNPPLVE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.4.22.-,3.4.21.98 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2268.570 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'EC number: 3.4.22.-,3.4.21.98,3.6.1.15,3.6.4.13,2.7.7.48' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 304 GLY . 30037 1 2 305 PHE . 30037 1 3 306 PRO . 30037 1 4 307 ARG . 30037 1 5 308 ALA . 30037 1 6 309 LEU . 30037 1 7 310 PRO . 30037 1 8 311 ALA . 30037 1 9 312 TRP . 30037 1 10 313 ALA . 30037 1 11 314 ARG . 30037 1 12 315 PRO . 30037 1 13 316 ASP . 30037 1 14 317 TYR . 30037 1 15 318 ASN . 30037 1 16 319 PRO . 30037 1 17 320 PRO . 30037 1 18 321 LEU . 30037 1 19 322 VAL . 30037 1 20 323 GLU . 30037 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 30037 1 . PHE 2 2 30037 1 . PRO 3 3 30037 1 . ARG 4 4 30037 1 . ALA 5 5 30037 1 . LEU 6 6 30037 1 . PRO 7 7 30037 1 . ALA 8 8 30037 1 . TRP 9 9 30037 1 . ALA 10 10 30037 1 . ARG 11 11 30037 1 . PRO 12 12 30037 1 . ASP 13 13 30037 1 . TYR 14 14 30037 1 . ASN 15 15 30037 1 . PRO 16 16 30037 1 . PRO 17 17 30037 1 . LEU 18 18 30037 1 . VAL 19 19 30037 1 . GLU 20 20 30037 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 30037 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 356411 organism . 'Hepatitis C virus genotype 2a (isolate JFH-1)' HCV . . Viruses . Hepacivirus "'Hepatitis C virus" 'isolate JFH-1' . . . . . . . . . . . . 30037 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 30037 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherchia coli BL21(DE3)' . . 469008 . . . . . plasmid . . pET32a . . . 30037 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30037 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mM unlabelled NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'NS5A-D2(JFH1)peptide 304-323' unlabelled . . 1 $entity_1 . . 5 . . mM . . . . 30037 1 2 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 30037 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30037 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] 15N 13C NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '15N 13C NS5A-D2(JFH1)peptide 304-323' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30037 2 2 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 30037 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 30037 _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' 30 . mM 30037 1 pH 6.4 . pH 30037 1 pressure 1 . bar 30037 1 temperature 298 . K 30037 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30037 _Sample_condition_list.ID 2 _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' 30 . mM 30037 2 pH 6.4 . pH 30037 2 pressure 1 . bar 30037 2 temperature 298 . K 30037 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30037 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30037 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30037 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30037 _Software.ID 2 _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 . . 30037 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30037 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30037 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a cryogenic triple resonance probe' _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 30037 _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 NMR_spectrometer_1 Bruker Avance . 600 . . . 30037 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 30037 _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 1H-15N_HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30037 1 2 HNCACB no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30037 1 3 HNCOACB no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30037 1 4 HNCO no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30037 1 5 HNCACO no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30037 1 6 '1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30037 1 7 '1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30037 1 8 1H-15N_HSQC no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30037 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30037 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30037 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30037 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H-15N_HSQC . . . 30037 1 2 HNCACB . . . 30037 1 3 HNCOACB . . . 30037 1 4 HNCO . . . 30037 1 5 HNCACO . . . 30037 1 6 '1H-1H TOCSY' . . . 30037 1 7 '1H-1H NOESY' . . . 30037 1 8 1H-15N_HSQC . . . 30037 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 2 $software_2 . . 30037 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 8.58 0.01 . 1 . . . . A 304 GLY H . 30037 1 2 . 1 1 1 1 GLY HA2 H 1 4.89 0.01 . 1 . . . . A 304 GLY HA2 . 30037 1 3 . 1 1 1 1 GLY HA3 H 1 4.89 0.01 . 1 . . . . A 304 GLY HA3 . 30037 1 4 . 1 1 1 1 GLY C C 13 173.04 0.01 . 1 . . . . A 304 GLY C . 30037 1 5 . 1 1 1 1 GLY CA C 13 44.92 0.01 . 1 . . . . A 304 GLY CA . 30037 1 6 . 1 1 1 1 GLY N N 15 108.44 0.01 . 1 . . . . A 304 GLY N . 30037 1 7 . 1 1 2 2 PHE H H 1 8.09 0.01 . 1 . . . . A 305 PHE H . 30037 1 8 . 1 1 2 2 PHE HA H 1 4.89 0.01 . 1 . . . . A 305 PHE HA . 30037 1 9 . 1 1 2 2 PHE HB2 H 1 2.90 0.01 . 1 . . . . A 305 PHE HB2 . 30037 1 10 . 1 1 2 2 PHE HB3 H 1 3.19 0.01 . 1 . . . . A 305 PHE HB3 . 30037 1 11 . 1 1 2 2 PHE C C 13 174.11 0.01 . 1 . . . . A 305 PHE C . 30037 1 12 . 1 1 2 2 PHE CA C 13 55.84 0.01 . 1 . . . . A 305 PHE CA . 30037 1 13 . 1 1 2 2 PHE CB C 13 40.69 0.01 . 1 . . . . A 305 PHE CB . 30037 1 14 . 1 1 2 2 PHE N N 15 120.44 0.01 . 1 . . . . A 305 PHE N . 30037 1 15 . 1 1 3 3 PRO HA H 1 4.43 0.01 . 1 . . . . A 306 PRO HA . 30037 1 16 . 1 1 3 3 PRO HB2 H 1 2.29 0.01 . 1 . . . . A 306 PRO HB2 . 30037 1 17 . 1 1 3 3 PRO HB3 H 1 1.91 0.01 . 1 . . . . A 306 PRO HB3 . 30037 1 18 . 1 1 3 3 PRO HG2 H 1 2.00 0.01 . 1 . . . . A 306 PRO HG2 . 30037 1 19 . 1 1 3 3 PRO HG3 H 1 2.00 0.01 . 1 . . . . A 306 PRO HG3 . 30037 1 20 . 1 1 3 3 PRO HD2 H 1 3.80 0.01 . 1 . . . . A 306 PRO HD2 . 30037 1 21 . 1 1 3 3 PRO HD3 H 1 3.52 0.01 . 1 . . . . A 306 PRO HD3 . 30037 1 22 . 1 1 3 3 PRO C C 13 176.63 0.01 . 1 . . . . A 306 PRO C . 30037 1 23 . 1 1 3 3 PRO CA C 13 63.20 0.01 . 1 . . . . A 306 PRO CA . 30037 1 24 . 1 1 3 3 PRO CB C 13 32.00 0.01 . 1 . . . . A 306 PRO CB . 30037 1 25 . 1 1 3 3 PRO CG C 13 27.14 0.01 . 1 . . . . A 306 PRO CG . 30037 1 26 . 1 1 3 3 PRO CD C 13 50.54 0.01 . 1 . . . . A 306 PRO CD . 30037 1 27 . 1 1 4 4 ARG H H 1 8.30 0.01 . 1 . . . . A 307 ARG H . 30037 1 28 . 1 1 4 4 ARG HA H 1 4.29 0.01 . 1 . . . . A 307 ARG HA . 30037 1 29 . 1 1 4 4 ARG HB2 H 1 1.83 0.01 . 1 . . . . A 307 ARG HB2 . 30037 1 30 . 1 1 4 4 ARG HB3 H 1 1.76 0.01 . 1 . . . . A 307 ARG HB3 . 30037 1 31 . 1 1 4 4 ARG HG2 H 1 1.66 0.01 . 1 . . . . A 307 ARG HG2 . 30037 1 32 . 1 1 4 4 ARG HG3 H 1 1.66 0.01 . 1 . . . . A 307 ARG HG3 . 30037 1 33 . 1 1 4 4 ARG HD2 H 1 3.20 0.01 . 1 . . . . A 307 ARG HD2 . 30037 1 34 . 1 1 4 4 ARG HD3 H 1 3.20 0.01 . 1 . . . . A 307 ARG HD3 . 30037 1 35 . 1 1 4 4 ARG C C 13 175.86 0.01 . 1 . . . . A 307 ARG C . 30037 1 36 . 1 1 4 4 ARG CA C 13 56.04 0.01 . 1 . . . . A 307 ARG CA . 30037 1 37 . 1 1 4 4 ARG CB C 13 30.88 0.01 . 1 . . . . A 307 ARG CB . 30037 1 38 . 1 1 4 4 ARG N N 15 121.39 0.01 . 1 . . . . A 307 ARG N . 30037 1 39 . 1 1 5 5 ALA H H 1 8.28 0.01 . 1 . . . . A 308 ALA H . 30037 1 40 . 1 1 5 5 ALA HA H 1 4.30 0.01 . 1 . . . . A 308 ALA HA . 30037 1 41 . 1 1 5 5 ALA HB1 H 1 1.33 0.01 . 1 . . . . A 308 ALA HB1 . 30037 1 42 . 1 1 5 5 ALA HB2 H 1 1.33 0.01 . 1 . . . . A 308 ALA HB2 . 30037 1 43 . 1 1 5 5 ALA HB3 H 1 1.33 0.01 . 1 . . . . A 308 ALA HB3 . 30037 1 44 . 1 1 5 5 ALA C C 13 177.20 0.01 . 1 . . . . A 308 ALA C . 30037 1 45 . 1 1 5 5 ALA CA C 13 52.13 0.01 . 1 . . . . A 308 ALA CA . 30037 1 46 . 1 1 5 5 ALA CB C 13 19.23 0.01 . 1 . . . . A 308 ALA CB . 30037 1 47 . 1 1 5 5 ALA N N 15 125.33 0.01 . 1 . . . . A 308 ALA N . 30037 1 48 . 1 1 6 6 LEU H H 1 8.12 0.01 . 1 . . . . A 309 LEU H . 30037 1 49 . 1 1 6 6 LEU HA H 1 4.48 0.01 . 1 . . . . A 309 LEU HA . 30037 1 50 . 1 1 6 6 LEU HB2 H 1 1.47 0.01 . 1 . . . . A 309 LEU HB2 . 30037 1 51 . 1 1 6 6 LEU HB3 H 1 1.39 0.01 . 1 . . . . A 309 LEU HB3 . 30037 1 52 . 1 1 6 6 LEU HG H 1 1.60 0.01 . 1 . . . . A 309 LEU HG . 30037 1 53 . 1 1 6 6 LEU HD11 H 1 0.93 0.01 . 1 . . . . A 309 LEU HD11 . 30037 1 54 . 1 1 6 6 LEU HD12 H 1 0.93 0.01 . 1 . . . . A 309 LEU HD12 . 30037 1 55 . 1 1 6 6 LEU HD13 H 1 0.93 0.01 . 1 . . . . A 309 LEU HD13 . 30037 1 56 . 1 1 6 6 LEU HD21 H 1 0.93 0.01 . 1 . . . . A 309 LEU HD21 . 30037 1 57 . 1 1 6 6 LEU HD22 H 1 0.93 0.01 . 1 . . . . A 309 LEU HD22 . 30037 1 58 . 1 1 6 6 LEU HD23 H 1 0.93 0.01 . 1 . . . . A 309 LEU HD23 . 30037 1 59 . 1 1 6 6 LEU C C 13 175.16 0.01 . 1 . . . . A 309 LEU C . 30037 1 60 . 1 1 6 6 LEU CA C 13 52.76 0.01 . 1 . . . . A 309 LEU CA . 30037 1 61 . 1 1 6 6 LEU CB C 13 41.01 0.01 . 1 . . . . A 309 LEU CB . 30037 1 62 . 1 1 6 6 LEU N N 15 121.32 0.01 . 1 . . . . A 309 LEU N . 30037 1 63 . 1 1 7 7 PRO HA H 1 4.22 0.01 . 1 . . . . A 310 PRO HA . 30037 1 64 . 1 1 7 7 PRO HB2 H 1 1.53 0.01 . 1 . . . . A 310 PRO HB2 . 30037 1 65 . 1 1 7 7 PRO HB3 H 1 0.96 0.01 . 1 . . . . A 310 PRO HB3 . 30037 1 66 . 1 1 7 7 PRO HG2 H 1 1.91 0.01 . 1 . . . . A 310 PRO HG2 . 30037 1 67 . 1 1 7 7 PRO HG3 H 1 1.81 0.01 . 1 . . . . A 310 PRO HG3 . 30037 1 68 . 1 1 7 7 PRO HD2 H 1 3.72 0.01 . 1 . . . . A 310 PRO HD2 . 30037 1 69 . 1 1 7 7 PRO HD3 H 1 3.33 0.01 . 1 . . . . A 310 PRO HD3 . 30037 1 70 . 1 1 7 7 PRO C C 13 177.10 0.01 . 1 . . . . A 310 PRO C . 30037 1 71 . 1 1 7 7 PRO CA C 13 62.54 0.01 . 1 . . . . A 310 PRO CA . 30037 1 72 . 1 1 7 7 PRO CB C 13 31.65 0.01 . 1 . . . . A 310 PRO CB . 30037 1 73 . 1 1 7 7 PRO CG C 13 27.11 0.01 . 1 . . . . A 310 PRO CG . 30037 1 74 . 1 1 7 7 PRO CD C 13 50.22 0.01 . 1 . . . . A 310 PRO CD . 30037 1 75 . 1 1 7 7 PRO N N 15 136.00 0.01 . 1 . . . . A 310 PRO N . 30037 1 76 . 1 1 8 8 ALA H H 1 8.41 0.01 . 1 . . . . A 311 ALA H . 30037 1 77 . 1 1 8 8 ALA HA H 1 4.02 0.01 . 1 . . . . A 311 ALA HA . 30037 1 78 . 1 1 8 8 ALA HB1 H 1 1.36 0.01 . 1 . . . . A 311 ALA HB1 . 30037 1 79 . 1 1 8 8 ALA HB2 H 1 1.36 0.01 . 1 . . . . A 311 ALA HB2 . 30037 1 80 . 1 1 8 8 ALA HB3 H 1 1.36 0.01 . 1 . . . . A 311 ALA HB3 . 30037 1 81 . 1 1 8 8 ALA C C 13 177.90 0.01 . 1 . . . . A 311 ALA C . 30037 1 82 . 1 1 8 8 ALA CA C 13 53.84 0.01 . 1 . . . . A 311 ALA CA . 30037 1 83 . 1 1 8 8 ALA CB C 13 18.71 0.01 . 1 . . . . A 311 ALA CB . 30037 1 84 . 1 1 8 8 ALA N N 15 123.40 0.01 . 1 . . . . A 311 ALA N . 30037 1 85 . 1 1 9 9 TRP H H 1 7.27 0.01 . 1 . . . . A 312 TRP H . 30037 1 86 . 1 1 9 9 TRP HA H 1 4.36 0.01 . 1 . . . . A 312 TRP HA . 30037 1 87 . 1 1 9 9 TRP HB2 H 1 3.15 0.01 . 1 . . . . A 312 TRP HB2 . 30037 1 88 . 1 1 9 9 TRP HB3 H 1 3.32 0.01 . 1 . . . . A 312 TRP HB3 . 30037 1 89 . 1 1 9 9 TRP HD1 H 1 7.26 0.01 . 1 . . . . A 312 TRP HD1 . 30037 1 90 . 1 1 9 9 TRP HE1 H 1 10.29 0.01 . 1 . . . . A 312 TRP HE1 . 30037 1 91 . 1 1 9 9 TRP HE3 H 1 7.52 0.01 . 1 . . . . A 312 TRP HE3 . 30037 1 92 . 1 1 9 9 TRP HZ2 H 1 7.49 0.01 . 1 . . . . A 312 TRP HZ2 . 30037 1 93 . 1 1 9 9 TRP HZ3 H 1 7.10 0.01 . 1 . . . . A 312 TRP HZ3 . 30037 1 94 . 1 1 9 9 TRP HH2 H 1 7.26 0.01 . 1 . . . . A 312 TRP HH2 . 30037 1 95 . 1 1 9 9 TRP C C 13 175.88 0.01 . 1 . . . . A 312 TRP C . 30037 1 96 . 1 1 9 9 TRP CA C 13 56.48 0.01 . 1 . . . . A 312 TRP CA . 30037 1 97 . 1 1 9 9 TRP CB C 13 28.76 0.01 . 1 . . . . A 312 TRP CB . 30037 1 98 . 1 1 9 9 TRP N N 15 114.77 0.01 . 1 . . . . A 312 TRP N . 30037 1 99 . 1 1 9 9 TRP NE1 N 15 130.30 0.01 . 1 . . . . A 312 TRP NE1 . 30037 1 100 . 1 1 10 10 ALA H H 1 7.51 0.01 . 1 . . . . A 313 ALA H . 30037 1 101 . 1 1 10 10 ALA HA H 1 4.27 0.01 . 1 . . . . A 313 ALA HA . 30037 1 102 . 1 1 10 10 ALA HB1 H 1 1.06 0.01 . 1 . . . . A 313 ALA HB1 . 30037 1 103 . 1 1 10 10 ALA HB2 H 1 1.06 0.01 . 1 . . . . A 313 ALA HB2 . 30037 1 104 . 1 1 10 10 ALA HB3 H 1 1.06 0.01 . 1 . . . . A 313 ALA HB3 . 30037 1 105 . 1 1 10 10 ALA C C 13 176.73 0.01 . 1 . . . . A 313 ALA C . 30037 1 106 . 1 1 10 10 ALA CA C 13 52.00 0.01 . 1 . . . . A 313 ALA CA . 30037 1 107 . 1 1 10 10 ALA CB C 13 19.36 0.01 . 1 . . . . A 313 ALA CB . 30037 1 108 . 1 1 10 10 ALA N N 15 124.90 0.01 . 1 . . . . A 313 ALA N . 30037 1 109 . 1 1 11 11 ARG H H 1 7.86 0.01 . 1 . . . . A 314 ARG H . 30037 1 110 . 1 1 11 11 ARG HA H 1 4.48 0.01 . 1 . . . . A 314 ARG HA . 30037 1 111 . 1 1 11 11 ARG HB2 H 1 1.87 0.01 . 1 . . . . A 314 ARG HB2 . 30037 1 112 . 1 1 11 11 ARG HB3 H 1 1.72 0.01 . 1 . . . . A 314 ARG HB3 . 30037 1 113 . 1 1 11 11 ARG HG2 H 1 1.72 0.01 . 1 . . . . A 314 ARG HG2 . 30037 1 114 . 1 1 11 11 ARG HG3 H 1 1.72 0.01 . 1 . . . . A 314 ARG HG3 . 30037 1 115 . 1 1 11 11 ARG HD2 H 1 3.16 0.01 . 1 . . . . A 314 ARG HD2 . 30037 1 116 . 1 1 11 11 ARG HD3 H 1 3.16 0.01 . 1 . . . . A 314 ARG HD3 . 30037 1 117 . 1 1 11 11 ARG HE H 1 7.29 0.01 . 1 . . . . A 314 ARG HE . 30037 1 118 . 1 1 11 11 ARG CA C 13 54.10 0.01 . 1 . . . . A 314 ARG CA . 30037 1 119 . 1 1 11 11 ARG CB C 13 30.50 0.01 . 1 . . . . A 314 ARG CB . 30037 1 120 . 1 1 11 11 ARG N N 15 120.70 0.01 . 1 . . . . A 314 ARG N . 30037 1 121 . 1 1 12 12 PRO HA H 1 4.40 0.01 . 1 . . . . A 315 PRO HA . 30037 1 122 . 1 1 12 12 PRO HB2 H 1 1.86 0.01 . 1 . . . . A 315 PRO HB2 . 30037 1 123 . 1 1 12 12 PRO HB3 H 1 2.26 0.01 . 1 . . . . A 315 PRO HB3 . 30037 1 124 . 1 1 12 12 PRO HG2 H 1 2.00 0.01 . 1 . . . . A 315 PRO HG2 . 30037 1 125 . 1 1 12 12 PRO HG3 H 1 2.00 0.01 . 1 . . . . A 315 PRO HG3 . 30037 1 126 . 1 1 12 12 PRO HD2 H 1 3.78 0.01 . 1 . . . . A 315 PRO HD2 . 30037 1 127 . 1 1 12 12 PRO HD3 H 1 3.66 0.01 . 1 . . . . A 315 PRO HD3 . 30037 1 128 . 1 1 12 12 PRO C C 13 176.50 0.01 . 1 . . . . A 315 PRO C . 30037 1 129 . 1 1 12 12 PRO CA C 13 63.70 0.01 . 1 . . . . A 315 PRO CA . 30037 1 130 . 1 1 12 12 PRO CB C 13 31.94 0.01 . 1 . . . . A 315 PRO CB . 30037 1 131 . 1 1 12 12 PRO CG C 13 27.12 0.01 . 1 . . . . A 315 PRO CG . 30037 1 132 . 1 1 12 12 PRO CD C 13 50.49 0.01 . 1 . . . . A 315 PRO CD . 30037 1 133 . 1 1 12 12 PRO N N 15 135.96 0.01 . 1 . . . . A 315 PRO N . 30037 1 134 . 1 1 13 13 ASP H H 1 8.31 0.01 . 1 . . . . A 316 ASP H . 30037 1 135 . 1 1 13 13 ASP HA H 1 4.52 0.01 . 1 . . . . A 316 ASP HA . 30037 1 136 . 1 1 13 13 ASP HB2 H 1 2.66 0.01 . 1 . . . . A 316 ASP HB2 . 30037 1 137 . 1 1 13 13 ASP HB3 H 1 2.66 0.01 . 1 . . . . A 316 ASP HB3 . 30037 1 138 . 1 1 13 13 ASP C C 13 175.51 0.01 . 1 . . . . A 316 ASP C . 30037 1 139 . 1 1 13 13 ASP CA C 13 53.95 0.01 . 1 . . . . A 316 ASP CA . 30037 1 140 . 1 1 13 13 ASP CB C 13 40.37 0.01 . 1 . . . . A 316 ASP CB . 30037 1 141 . 1 1 13 13 ASP N N 15 118.00 0.01 . 1 . . . . A 316 ASP N . 30037 1 142 . 1 1 14 14 TYR H H 1 7.84 0.01 . 1 . . . . A 317 TYR H . 30037 1 143 . 1 1 14 14 TYR HA H 1 4.50 0.01 . 1 . . . . A 317 TYR HA . 30037 1 144 . 1 1 14 14 TYR HB2 H 1 2.94 0.01 . 1 . . . . A 317 TYR HB2 . 30037 1 145 . 1 1 14 14 TYR HB3 H 1 3.04 0.01 . 1 . . . . A 317 TYR HB3 . 30037 1 146 . 1 1 14 14 TYR HD1 H 1 7.09 0.01 . 1 . . . . A 317 TYR HD1 . 30037 1 147 . 1 1 14 14 TYR HD2 H 1 7.09 0.01 . 1 . . . . A 317 TYR HD2 . 30037 1 148 . 1 1 14 14 TYR HE1 H 1 6.80 0.01 . 1 . . . . A 317 TYR HE1 . 30037 1 149 . 1 1 14 14 TYR HE2 H 1 6.80 0.01 . 1 . . . . A 317 TYR HE2 . 30037 1 150 . 1 1 14 14 TYR C C 13 174.74 0.01 . 1 . . . . A 317 TYR C . 30037 1 151 . 1 1 14 14 TYR CA C 13 58.04 0.01 . 1 . . . . A 317 TYR CA . 30037 1 152 . 1 1 14 14 TYR CB C 13 39.01 0.01 . 1 . . . . A 317 TYR CB . 30037 1 153 . 1 1 14 14 TYR N N 15 120.59 0.01 . 1 . . . . A 317 TYR N . 30037 1 154 . 1 1 15 15 ASN H H 1 8.17 0.01 . 1 . . . . A 318 ASN H . 30037 1 155 . 1 1 15 15 ASN HA H 1 4.92 0.01 . 1 . . . . A 318 ASN HA . 30037 1 156 . 1 1 15 15 ASN HB2 H 1 2.51 0.01 . 1 . . . . A 318 ASN HB2 . 30037 1 157 . 1 1 15 15 ASN HB3 H 1 2.65 0.01 . 1 . . . . A 318 ASN HB3 . 30037 1 158 . 1 1 15 15 ASN HD21 H 1 7.49 0.01 . 1 . . . . A 318 ASN HD21 . 30037 1 159 . 1 1 15 15 ASN HD22 H 1 6.83 0.01 . 1 . . . . A 318 ASN HD22 . 30037 1 160 . 1 1 15 15 ASN CA C 13 50.82 0.01 . 1 . . . . A 318 ASN CA . 30037 1 161 . 1 1 15 15 ASN CB C 13 39.40 0.01 . 1 . . . . A 318 ASN CB . 30037 1 162 . 1 1 15 15 ASN N N 15 123.93 0.01 . 1 . . . . A 318 ASN N . 30037 1 163 . 1 1 15 15 ASN ND2 N 15 113.20 0.01 . 1 . . . . A 318 ASN ND2 . 30037 1 164 . 1 1 16 16 PRO HA H 1 4.50 0.01 . 1 . . . . A 319 PRO HA . 30037 1 165 . 1 1 16 16 PRO HB2 H 1 1.93 0.01 . 1 . . . . A 319 PRO HB2 . 30037 1 166 . 1 1 16 16 PRO HB3 H 1 2.27 0.01 . 1 . . . . A 319 PRO HB3 . 30037 1 167 . 1 1 16 16 PRO HG2 H 1 2.00 0.01 . 1 . . . . A 319 PRO HG2 . 30037 1 168 . 1 1 16 16 PRO HG3 H 1 2.00 0.01 . 1 . . . . A 319 PRO HG3 . 30037 1 169 . 1 1 16 16 PRO HD2 H 1 3.59 0.01 . 1 . . . . A 319 PRO HD2 . 30037 1 170 . 1 1 16 16 PRO HD3 H 1 3.39 0.01 . 1 . . . . A 319 PRO HD3 . 30037 1 171 . 1 1 16 16 PRO CA C 13 61.26 0.01 . 1 . . . . A 319 PRO CA . 30037 1 172 . 1 1 16 16 PRO CB C 13 30.70 0.01 . 1 . . . . A 319 PRO CB . 30037 1 173 . 1 1 16 16 PRO CG C 13 26.80 0.01 . 1 . . . . A 319 PRO CG . 30037 1 174 . 1 1 16 16 PRO CD C 13 50.39 0.01 . 1 . . . . A 319 PRO CD . 30037 1 175 . 1 1 17 17 PRO HA H 1 4.39 0.01 . 1 . . . . A 320 PRO HA . 30037 1 176 . 1 1 17 17 PRO HB2 H 1 1.88 0.01 . 1 . . . . A 320 PRO HB2 . 30037 1 177 . 1 1 17 17 PRO HB3 H 1 2.27 0.01 . 1 . . . . A 320 PRO HB3 . 30037 1 178 . 1 1 17 17 PRO HG2 H 1 2.04 0.01 . 1 . . . . A 320 PRO HG2 . 30037 1 179 . 1 1 17 17 PRO HG3 H 1 2.04 0.01 . 1 . . . . A 320 PRO HG3 . 30037 1 180 . 1 1 17 17 PRO HD2 H 1 3.79 0.01 . 1 . . . . A 320 PRO HD2 . 30037 1 181 . 1 1 17 17 PRO HD3 H 1 3.65 0.01 . 1 . . . . A 320 PRO HD3 . 30037 1 182 . 1 1 17 17 PRO C C 13 176.62 0.01 . 1 . . . . A 320 PRO C . 30037 1 183 . 1 1 17 17 PRO CA C 13 62.70 0.01 . 1 . . . . A 320 PRO CA . 30037 1 184 . 1 1 17 17 PRO CB C 13 31.95 0.01 . 1 . . . . A 320 PRO CB . 30037 1 185 . 1 1 17 17 PRO CG C 13 27.07 0.01 . 1 . . . . A 320 PRO CG . 30037 1 186 . 1 1 17 17 PRO CD C 13 50.36 0.01 . 1 . . . . A 320 PRO CD . 30037 1 187 . 1 1 17 17 PRO N N 15 134.68 0.01 . 1 . . . . A 320 PRO N . 30037 1 188 . 1 1 18 18 LEU H H 1 8.27 0.01 . 1 . . . . A 321 LEU H . 30037 1 189 . 1 1 18 18 LEU HA H 1 4.32 0.01 . 1 . . . . A 321 LEU HA . 30037 1 190 . 1 1 18 18 LEU HB2 H 1 1.60 0.01 . 1 . . . . A 321 LEU HB2 . 30037 1 191 . 1 1 18 18 LEU HB3 H 1 1.60 0.01 . 1 . . . . A 321 LEU HB3 . 30037 1 192 . 1 1 18 18 LEU HD11 H 1 0.88 0.01 . 1 . . . . A 321 LEU HD11 . 30037 1 193 . 1 1 18 18 LEU HD12 H 1 0.88 0.01 . 1 . . . . A 321 LEU HD12 . 30037 1 194 . 1 1 18 18 LEU HD13 H 1 0.88 0.01 . 1 . . . . A 321 LEU HD13 . 30037 1 195 . 1 1 18 18 LEU HD21 H 1 0.88 0.01 . 1 . . . . A 321 LEU HD21 . 30037 1 196 . 1 1 18 18 LEU HD22 H 1 0.88 0.01 . 1 . . . . A 321 LEU HD22 . 30037 1 197 . 1 1 18 18 LEU HD23 H 1 0.88 0.01 . 1 . . . . A 321 LEU HD23 . 30037 1 198 . 1 1 18 18 LEU C C 13 177.15 0.01 . 1 . . . . A 321 LEU C . 30037 1 199 . 1 1 18 18 LEU CA C 13 55.21 0.01 . 1 . . . . A 321 LEU CA . 30037 1 200 . 1 1 18 18 LEU CB C 13 41.48 0.01 . 1 . . . . A 321 LEU CB . 30037 1 201 . 1 1 18 18 LEU N N 15 122.60 0.01 . 1 . . . . A 321 LEU N . 30037 1 202 . 1 1 19 19 VAL H H 1 8.12 0.01 . 1 . . . . A 322 VAL H . 30037 1 203 . 1 1 19 19 VAL HA H 1 4.14 0.01 . 1 . . . . A 322 VAL HA . 30037 1 204 . 1 1 19 19 VAL HB H 1 2.06 0.01 . 1 . . . . A 322 VAL HB . 30037 1 205 . 1 1 19 19 VAL HG11 H 1 0.93 0.01 . 1 . . . . A 322 VAL HG11 . 30037 1 206 . 1 1 19 19 VAL HG12 H 1 0.93 0.01 . 1 . . . . A 322 VAL HG12 . 30037 1 207 . 1 1 19 19 VAL HG13 H 1 0.93 0.01 . 1 . . . . A 322 VAL HG13 . 30037 1 208 . 1 1 19 19 VAL HG21 H 1 0.93 0.01 . 1 . . . . A 322 VAL HG21 . 30037 1 209 . 1 1 19 19 VAL HG22 H 1 0.93 0.01 . 1 . . . . A 322 VAL HG22 . 30037 1 210 . 1 1 19 19 VAL HG23 H 1 0.93 0.01 . 1 . . . . A 322 VAL HG23 . 30037 1 211 . 1 1 19 19 VAL C C 13 175.10 0.01 . 1 . . . . A 322 VAL C . 30037 1 212 . 1 1 19 19 VAL CA C 13 62.21 0.01 . 1 . . . . A 322 VAL CA . 30037 1 213 . 1 1 19 19 VAL CB C 13 32.87 0.01 . 1 . . . . A 322 VAL CB . 30037 1 214 . 1 1 19 19 VAL N N 15 122.21 0.01 . 1 . . . . A 322 VAL N . 30037 1 215 . 1 1 20 20 GLU H H 1 7.86 0.01 . 1 . . . . A 323 GLU H . 30037 1 216 . 1 1 20 20 GLU HA H 1 4.14 0.01 . 1 . . . . A 323 GLU HA . 30037 1 217 . 1 1 20 20 GLU HB2 H 1 1.89 0.01 . 1 . . . . A 323 GLU HB2 . 30037 1 218 . 1 1 20 20 GLU HB3 H 1 2.02 0.01 . 1 . . . . A 323 GLU HB3 . 30037 1 219 . 1 1 20 20 GLU HG2 H 1 2.17 0.01 . 1 . . . . A 323 GLU HG2 . 30037 1 220 . 1 1 20 20 GLU HG3 H 1 2.17 0.01 . 1 . . . . A 323 GLU HG3 . 30037 1 221 . 1 1 20 20 GLU C C 13 180.67 0.01 . 1 . . . . A 323 GLU C . 30037 1 222 . 1 1 20 20 GLU CA C 13 57.74 0.01 . 1 . . . . A 323 GLU CA . 30037 1 223 . 1 1 20 20 GLU CB C 13 30.84 0.01 . 1 . . . . A 323 GLU CB . 30037 1 224 . 1 1 20 20 GLU N N 15 129.37 0.01 . 1 . . . . A 323 GLU N . 30037 1 stop_ save_