data_36361 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36361 _Entry.Title ; Solution structure of 28 amino acid polypeptide (354-381) in Plantago asiatica mosaic virus replicase bound to SDS micelle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-15 _Entry.Accession_date 2021-02-03 _Entry.Last_release_date 2021-02-03 _Entry.Original_release_date 2021-02-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 K. Komatsu K. . . . 36361 2 N. Sasaki N. . . . 36361 3 T. Yoshida T. . . . 36361 4 K. Suzuki K. . . . 36361 5 Y. Masujima Y. . . . 36361 6 M. Hashimoto M. . . . 36361 7 S. Watanabe S. . . . 36361 8 N. Tochio N. . . . 36361 9 T. Kigawa T. . . . 36361 10 Y. Yamaji Y. . . . 36361 11 K. Oshima K. . . . 36361 12 S. Namba S. . . . 36361 13 R. Nelson R. . . . 36361 14 T. Arie T. . . . 36361 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Methyltransferase . 36361 Replicase . 36361 'VIRAL PROTEIN' . 36361 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36361 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 134 36361 '15N chemical shifts' 32 36361 '1H chemical shifts' 219 36361 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 . . 2025-10-13 . original BMRB . 36361 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7CK5 'BMRB Entry Tracking System' 36361 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36361 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34346768 _Citation.DOI 10.1128/JVI.01906-20 _Citation.Full_citation . _Citation.Title ; Identification of a Proline-Kinked Amphipathic a-Helix Downstream from the Methyltransferase Domain of a Potexvirus Replicase and Its Role in Virus Replication and Perinuclear Complex Formation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _Citation.Journal_volume 95 _Citation.Journal_issue 20 _Citation.Journal_ASTM JOVIAM _Citation.Journal_ISSN 0022-538X _Citation.Journal_CSD 0825 _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 e0190620 _Citation.Page_last e0190620 _Citation.Year 2021 _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 Ken Komatsu K. . . . 36361 1 2 Nobumitsu Sasaki N. . . . 36361 1 3 Tetsuya Yoshida T. . . . 36361 1 4 Katsuhiro Suzuki K. . . . 36361 1 5 Yuki Masujima Y. . . . 36361 1 6 Masayoshi Hashimoto M. . . . 36361 1 7 Satoru Watanabe S. . . . 36361 1 8 Naoya Tochio N. . . . 36361 1 9 Takanori Kigawa T. . . . 36361 1 10 Yasuyuki Yamaji Y. . . . 36361 1 11 Kenro Oshima K. . . . 36361 1 12 Shigetou Namba S. . . . 36361 1 13 Richard Nelson R. S. . . 36361 1 14 Tsutomu Arie T. . . . 36361 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36361 _Assembly.ID 1 _Assembly.Name 'PlAMV replicase peptide from RNA-dependent RNA polymerase' _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 'not present' _Assembly.Molecular_mass 3296.862 _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 . . . . . . 36361 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 PHE 1 . A 1 PHE . start . . 36361 1 . 1 1 10 LEU 10 . A 10 LEU . middle . . 36361 1 . 1 1 11 GLN 11 . A 11 GLN . middle . . 36361 1 . 1 1 12 ARG 12 . A 12 ARG . middle . . 36361 1 . 1 1 13 MET 13 . A 13 MET . middle . . 36361 1 . 1 1 14 LEU 14 . A 14 LEU . middle . . 36361 1 . 1 1 15 ARG 15 . A 15 ARG . middle . . 36361 1 . 1 1 16 PRO 16 . A 16 PRO . middle no . 36361 1 . 1 1 17 LEU 17 . A 17 LEU . middle . . 36361 1 . 1 1 18 ARG 18 . A 18 ARG . middle . . 36361 1 . 1 1 19 SER 19 . A 19 SER . middle . . 36361 1 . 1 1 2 GLU 2 . A 2 GLU . middle . . 36361 1 . 1 1 20 GLY 20 . A 20 GLY . middle no . 36361 1 . 1 1 21 LEU 21 . A 21 LEU . middle . . 36361 1 . 1 1 22 THR 22 . A 22 THR . middle . . 36361 1 . 1 1 23 GLN 23 . A 23 GLN . middle . . 36361 1 . 1 1 24 LEU 24 . A 24 LEU . middle . . 36361 1 . 1 1 25 LEU 25 . A 25 LEU . middle . . 36361 1 . 1 1 26 ASP 26 . A 26 ASP . middle . . 36361 1 . 1 1 27 PHE 27 . A 27 PHE . middle . . 36361 1 . 1 1 28 PHE 28 . A 28 PHE . end . . 36361 1 . 1 1 3 ASP 3 . A 3 ASP . middle . . 36361 1 . 1 1 4 ILE 4 . A 4 ILE . middle . . 36361 1 . 1 1 5 LEU 5 . A 5 LEU . middle . . 36361 1 . 1 1 6 SER 6 . A 6 SER . middle . . 36361 1 . 1 1 7 GLY 7 . A 7 GLY . middle no . 36361 1 . 1 1 8 ASN 8 . A 8 ASN . middle . . 36361 1 . 1 1 9 LEU 9 . A 9 LEU . middle . . 36361 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36361 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PlAMV replicase peptide from RNA-dependent RNA polymerase' _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; FEDILSGNLLQRMLRPLRSG LTQLLDFF ; _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 28 _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 3296.862 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PHE . 36361 1 2 2 GLU . 36361 1 3 3 ASP . 36361 1 4 4 ILE . 36361 1 5 5 LEU . 36361 1 6 6 SER . 36361 1 7 7 GLY . 36361 1 8 8 ASN . 36361 1 9 9 LEU . 36361 1 10 10 LEU . 36361 1 11 11 GLN . 36361 1 12 12 ARG . 36361 1 13 13 MET . 36361 1 14 14 LEU . 36361 1 15 15 ARG . 36361 1 16 16 PRO . 36361 1 17 17 LEU . 36361 1 18 18 ARG . 36361 1 19 19 SER . 36361 1 20 20 GLY . 36361 1 21 21 LEU . 36361 1 22 22 THR . 36361 1 23 23 GLN . 36361 1 24 24 LEU . 36361 1 25 25 LEU . 36361 1 26 26 ASP . 36361 1 27 27 PHE . 36361 1 28 28 PHE . 36361 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 . PHE 1 1 36361 1 . GLU 2 2 36361 1 . ASP 3 3 36361 1 . ILE 4 4 36361 1 . LEU 5 5 36361 1 . SER 6 6 36361 1 . GLY 7 7 36361 1 . ASN 8 8 36361 1 . LEU 9 9 36361 1 . LEU 10 10 36361 1 . GLN 11 11 36361 1 . ARG 12 12 36361 1 . MET 13 13 36361 1 . LEU 14 14 36361 1 . ARG 15 15 36361 1 . PRO 16 16 36361 1 . LEU 17 17 36361 1 . ARG 18 18 36361 1 . SER 19 19 36361 1 . GLY 20 20 36361 1 . LEU 21 21 36361 1 . THR 22 22 36361 1 . GLN 23 23 36361 1 . LEU 24 24 36361 1 . LEU 25 25 36361 1 . ASP 26 26 36361 1 . PHE 27 27 36361 1 . PHE 28 28 36361 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 36361 _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 . 28354 organism . 'Plantago asiatica mosaic virus' P1AMV . . . Orthornavirae Potexvirus marmorplantagonis . . . . . . . . . . . RdRp . 36361 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 36361 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . 'Cell free expression system' 36361 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36361 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] PlAMV replicase peptide, 20 mM [U-2H] sodium acetate, 100 mM [U-2H] SDS, 10 % [U-2H] D2O, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PlAMV replicase peptide' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36361 1 2 'sodium acetate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 36361 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36361 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36361 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 36361 _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' 120 . mM 36361 1 pH 5.6 . pH 36361 1 pressure 1 . atm 36361 1 temperature 310 . K 36361 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36361 _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' . . 36361 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36361 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36361 _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' . . 36361 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36361 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36361 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 36361 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36361 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36361 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36361 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36361 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36361 _Software.ID 5 _Software.Type . _Software.Name MagRO-NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi N.' . . 36361 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36361 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 36361 _Software.ID 6 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 36361 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36361 6 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 36361 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model ava _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36361 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker ava . 600 . . . 36361 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36361 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36361 1 2 '3D 1H-13C NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36361 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 36361 _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 water protons . . . . ppm 63.120 internal indirect 0.251449530 . . . . . 36361 1 H 1 water protons . . . . ppm 4.658 internal direct 1.0 . . . . . 36361 1 N 15 water protons . . . . ppm 115.465 internal indirect 0.101329118 . . . . . 36361 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_MET_peptide.str _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode MET_peptide.str _Assigned_chem_shift_list.Entry_ID 36361 _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 . _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 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36361 1 2 '3D 1H-13C NOESY' 1 $sample_1 isotropic 36361 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 1 1 PHE CA C 13 57.404 0.300 . 1 . . . . A 1 PHE CA . 36361 1 2 . 1 . 1 1 1 PHE HA H 1 4.382 0.030 . 1 . . . . A 1 PHE HA . 36361 1 3 . 1 . 1 1 1 PHE CB C 13 39.674 0.300 . 1 . . . . A 1 PHE CB . 36361 1 4 . 1 . 1 1 1 PHE HB2 H 1 3.336 0.030 . 2 . . . . A 1 PHE HB2 . 36361 1 5 . 1 . 1 1 1 PHE HB3 H 1 3.171 0.030 . 2 . . . . A 1 PHE HB3 . 36361 1 6 . 1 . 1 1 1 PHE CD1 C 13 132.230 0.300 . 1 . . . . A 1 PHE CD1 . 36361 1 7 . 1 . 1 1 1 PHE HD1 H 1 7.393 0.030 . 1 . . . . A 1 PHE HD1 . 36361 1 8 . 1 . 1 1 1 PHE CD2 C 13 132.230 0.300 . 1 . . . . A 1 PHE CD2 . 36361 1 9 . 1 . 1 1 1 PHE HD2 H 1 7.393 0.030 . 1 . . . . A 1 PHE HD2 . 36361 1 10 . 1 . 1 1 1 PHE C C 13 171.931 0.300 . 1 . . . . A 1 PHE C . 36361 1 11 . 1 . 1 2 2 GLU N N 15 121.452 0.300 . 1 . . . . A 2 GLU N . 36361 1 12 . 1 . 1 2 2 GLU H H 1 8.383 0.030 . 1 . . . . A 2 GLU H . 36361 1 13 . 1 . 1 2 2 GLU CA C 13 56.203 0.300 . 1 . . . . A 2 GLU CA . 36361 1 14 . 1 . 1 2 2 GLU HA H 1 4.441 0.030 . 1 . . . . A 2 GLU HA . 36361 1 15 . 1 . 1 2 2 GLU CB C 13 30.113 0.300 . 1 . . . . A 2 GLU CB . 36361 1 16 . 1 . 1 2 2 GLU HB2 H 1 2.093 0.030 . 2 . . . . A 2 GLU HB2 . 36361 1 17 . 1 . 1 2 2 GLU HB3 H 1 1.947 0.030 . 2 . . . . A 2 GLU HB3 . 36361 1 18 . 1 . 1 2 2 GLU CG C 13 34.503 0.300 . 1 . . . . A 2 GLU CG . 36361 1 19 . 1 . 1 2 2 GLU HG2 H 1 2.292 0.030 . 1 . . . . A 2 GLU HG2 . 36361 1 20 . 1 . 1 2 2 GLU HG3 H 1 2.292 0.030 . 1 . . . . A 2 GLU HG3 . 36361 1 21 . 1 . 1 2 2 GLU C C 13 174.862 0.300 . 1 . . . . A 2 GLU C . 36361 1 22 . 1 . 1 3 3 ASP N N 15 119.166 0.300 . 1 . . . . A 3 ASP N . 36361 1 23 . 1 . 1 3 3 ASP H H 1 8.374 0.030 . 1 . . . . A 3 ASP H . 36361 1 24 . 1 . 1 3 3 ASP CA C 13 54.441 0.300 . 1 . . . . A 3 ASP CA . 36361 1 25 . 1 . 1 3 3 ASP HA H 1 4.614 0.030 . 1 . . . . A 3 ASP HA . 36361 1 26 . 1 . 1 3 3 ASP CB C 13 39.181 0.300 . 1 . . . . A 3 ASP CB . 36361 1 27 . 1 . 1 3 3 ASP HB2 H 1 2.915 0.030 . 2 . . . . A 3 ASP HB2 . 36361 1 28 . 1 . 1 3 3 ASP HB3 H 1 2.739 0.030 . 2 . . . . A 3 ASP HB3 . 36361 1 29 . 1 . 1 3 3 ASP C C 13 175.903 0.300 . 1 . . . . A 3 ASP C . 36361 1 30 . 1 . 1 4 4 ILE N N 15 119.111 0.300 . 1 . . . . A 4 ILE N . 36361 1 31 . 1 . 1 4 4 ILE H H 1 7.919 0.030 . 1 . . . . A 4 ILE H . 36361 1 32 . 1 . 1 4 4 ILE CA C 13 62.609 0.300 . 1 . . . . A 4 ILE CA . 36361 1 33 . 1 . 1 4 4 ILE HA H 1 4.127 0.030 . 1 . . . . A 4 ILE HA . 36361 1 34 . 1 . 1 4 4 ILE CB C 13 38.727 0.300 . 1 . . . . A 4 ILE CB . 36361 1 35 . 1 . 1 4 4 ILE HB H 1 1.947 0.030 . 1 . . . . A 4 ILE HB . 36361 1 36 . 1 . 1 4 4 ILE CG1 C 13 27.692 0.300 . 1 . . . . A 4 ILE CG1 . 36361 1 37 . 1 . 1 4 4 ILE HG12 H 1 1.496 0.030 . 2 . . . . A 4 ILE HG12 . 36361 1 38 . 1 . 1 4 4 ILE HG13 H 1 1.235 0.030 . 2 . . . . A 4 ILE HG13 . 36361 1 39 . 1 . 1 4 4 ILE CG2 C 13 17.898 0.300 . 1 . . . . A 4 ILE CG2 . 36361 1 40 . 1 . 1 4 4 ILE HG21 H 1 0.934 0.030 . 1 . . . . A 4 ILE HG21 . 36361 1 41 . 1 . 1 4 4 ILE HG22 H 1 0.934 0.030 . 1 . . . . A 4 ILE HG22 . 36361 1 42 . 1 . 1 4 4 ILE HG23 H 1 0.934 0.030 . 1 . . . . A 4 ILE HG23 . 36361 1 43 . 1 . 1 4 4 ILE CD1 C 13 13.435 0.300 . 1 . . . . A 4 ILE CD1 . 36361 1 44 . 1 . 1 4 4 ILE HD11 H 1 0.862 0.030 . 1 . . . . A 4 ILE HD11 . 36361 1 45 . 1 . 1 4 4 ILE HD12 H 1 0.862 0.030 . 1 . . . . A 4 ILE HD12 . 36361 1 46 . 1 . 1 4 4 ILE HD13 H 1 0.862 0.030 . 1 . . . . A 4 ILE HD13 . 36361 1 47 . 1 . 1 4 4 ILE C C 13 176.168 0.300 . 1 . . . . A 4 ILE C . 36361 1 48 . 1 . 1 5 5 LEU N N 15 120.070 0.300 . 1 . . . . A 5 LEU N . 36361 1 49 . 1 . 1 5 5 LEU H H 1 7.916 0.030 . 1 . . . . A 5 LEU H . 36361 1 50 . 1 . 1 5 5 LEU CA C 13 55.144 0.300 . 1 . . . . A 5 LEU CA . 36361 1 51 . 1 . 1 5 5 LEU HA H 1 4.468 0.030 . 1 . . . . A 5 LEU HA . 36361 1 52 . 1 . 1 5 5 LEU CB C 13 41.007 0.300 . 1 . . . . A 5 LEU CB . 36361 1 53 . 1 . 1 5 5 LEU HB2 H 1 1.701 0.030 . 2 . . . . A 5 LEU HB2 . 36361 1 54 . 1 . 1 5 5 LEU HB3 H 1 1.864 0.030 . 2 . . . . A 5 LEU HB3 . 36361 1 55 . 1 . 1 5 5 LEU CG C 13 27.233 0.300 . 1 . . . . A 5 LEU CG . 36361 1 56 . 1 . 1 5 5 LEU HG H 1 1.711 0.030 . 1 . . . . A 5 LEU HG . 36361 1 57 . 1 . 1 5 5 LEU CD1 C 13 25.757 0.300 . 2 . . . . A 5 LEU CD1 . 36361 1 58 . 1 . 1 5 5 LEU HD11 H 1 0.978 0.030 . 2 . . . . A 5 LEU HD11 . 36361 1 59 . 1 . 1 5 5 LEU HD12 H 1 0.978 0.030 . 2 . . . . A 5 LEU HD12 . 36361 1 60 . 1 . 1 5 5 LEU HD13 H 1 0.978 0.030 . 2 . . . . A 5 LEU HD13 . 36361 1 61 . 1 . 1 5 5 LEU CD2 C 13 23.294 0.300 . 2 . . . . A 5 LEU CD2 . 36361 1 62 . 1 . 1 5 5 LEU HD21 H 1 0.923 0.030 . 2 . . . . A 5 LEU HD21 . 36361 1 63 . 1 . 1 5 5 LEU HD22 H 1 0.923 0.030 . 2 . . . . A 5 LEU HD22 . 36361 1 64 . 1 . 1 5 5 LEU HD23 H 1 0.923 0.030 . 2 . . . . A 5 LEU HD23 . 36361 1 65 . 1 . 1 5 5 LEU C C 13 177.072 0.300 . 1 . . . . A 5 LEU C . 36361 1 66 . 1 . 1 6 6 SER N N 15 114.626 0.300 . 1 . . . . A 6 SER N . 36361 1 67 . 1 . 1 6 6 SER H H 1 8.036 0.030 . 1 . . . . A 6 SER H . 36361 1 68 . 1 . 1 6 6 SER CA C 13 58.925 0.300 . 1 . . . . A 6 SER CA . 36361 1 69 . 1 . 1 6 6 SER HA H 1 4.468 0.030 . 1 . . . . A 6 SER HA . 36361 1 70 . 1 . 1 6 6 SER CB C 13 64.489 0.300 . 1 . . . . A 6 SER CB . 36361 1 71 . 1 . 1 6 6 SER HB2 H 1 3.993 0.030 . 2 . . . . A 6 SER HB2 . 36361 1 72 . 1 . 1 6 6 SER HB3 H 1 3.936 0.030 . 2 . . . . A 6 SER HB3 . 36361 1 73 . 1 . 1 6 6 SER C C 13 175.552 0.300 . 1 . . . . A 6 SER C . 36361 1 74 . 1 . 1 7 7 GLY N N 15 110.577 0.300 . 1 . . . . A 7 GLY N . 36361 1 75 . 1 . 1 7 7 GLY H H 1 8.353 0.030 . 1 . . . . A 7 GLY H . 36361 1 76 . 1 . 1 7 7 GLY CA C 13 45.982 0.300 . 1 . . . . A 7 GLY CA . 36361 1 77 . 1 . 1 7 7 GLY HA2 H 1 4.176 0.030 . 2 . . . . A 7 GLY HA2 . 36361 1 78 . 1 . 1 7 7 GLY HA3 H 1 4.016 0.030 . 2 . . . . A 7 GLY HA3 . 36361 1 79 . 1 . 1 7 7 GLY C C 13 174.650 0.300 . 1 . . . . A 7 GLY C . 36361 1 80 . 1 . 1 8 8 ASN N N 15 118.304 0.300 . 1 . . . . A 8 ASN N . 36361 1 81 . 1 . 1 8 8 ASN H H 1 8.244 0.030 . 1 . . . . A 8 ASN H . 36361 1 82 . 1 . 1 8 8 ASN CA C 13 55.322 0.300 . 1 . . . . A 8 ASN CA . 36361 1 83 . 1 . 1 8 8 ASN HA H 1 4.634 0.030 . 1 . . . . A 8 ASN HA . 36361 1 84 . 1 . 1 8 8 ASN CB C 13 39.012 0.300 . 1 . . . . A 8 ASN CB . 36361 1 85 . 1 . 1 8 8 ASN HB2 H 1 2.846 0.030 . 1 . . . . A 8 ASN HB2 . 36361 1 86 . 1 . 1 8 8 ASN HB3 H 1 2.846 0.030 . 1 . . . . A 8 ASN HB3 . 36361 1 87 . 1 . 1 8 8 ASN ND2 N 15 112.303 0.300 . 1 . . . . A 8 ASN ND2 . 36361 1 88 . 1 . 1 8 8 ASN HD21 H 1 7.515 0.030 . 2 . . . . A 8 ASN HD21 . 36361 1 89 . 1 . 1 8 8 ASN HD22 H 1 6.870 0.030 . 2 . . . . A 8 ASN HD22 . 36361 1 90 . 1 . 1 8 8 ASN C C 13 176.737 0.300 . 1 . . . . A 8 ASN C . 36361 1 91 . 1 . 1 9 9 LEU N N 15 120.948 0.300 . 1 . . . . A 9 LEU N . 36361 1 92 . 1 . 1 9 9 LEU H H 1 8.255 0.030 . 1 . . . . A 9 LEU H . 36361 1 93 . 1 . 1 9 9 LEU CA C 13 58.346 0.300 . 1 . . . . A 9 LEU CA . 36361 1 94 . 1 . 1 9 9 LEU HA H 1 4.120 0.030 . 1 . . . . A 9 LEU HA . 36361 1 95 . 1 . 1 9 9 LEU CB C 13 41.783 0.300 . 1 . . . . A 9 LEU CB . 36361 1 96 . 1 . 1 9 9 LEU HB2 H 1 1.854 0.030 . 2 . . . . A 9 LEU HB2 . 36361 1 97 . 1 . 1 9 9 LEU HB3 H 1 1.712 0.030 . 2 . . . . A 9 LEU HB3 . 36361 1 98 . 1 . 1 9 9 LEU CG C 13 27.589 0.300 . 1 . . . . A 9 LEU CG . 36361 1 99 . 1 . 1 9 9 LEU HG H 1 1.710 0.030 . 1 . . . . A 9 LEU HG . 36361 1 100 . 1 . 1 9 9 LEU CD1 C 13 24.491 0.300 . 2 . . . . A 9 LEU CD1 . 36361 1 101 . 1 . 1 9 9 LEU HD11 H 1 1.007 0.030 . 2 . . . . A 9 LEU HD11 . 36361 1 102 . 1 . 1 9 9 LEU HD12 H 1 1.007 0.030 . 2 . . . . A 9 LEU HD12 . 36361 1 103 . 1 . 1 9 9 LEU HD13 H 1 1.007 0.030 . 2 . . . . A 9 LEU HD13 . 36361 1 104 . 1 . 1 9 9 LEU CD2 C 13 25.082 0.300 . 2 . . . . A 9 LEU CD2 . 36361 1 105 . 1 . 1 9 9 LEU HD21 H 1 0.939 0.030 . 2 . . . . A 9 LEU HD21 . 36361 1 106 . 1 . 1 9 9 LEU HD22 H 1 0.939 0.030 . 2 . . . . A 9 LEU HD22 . 36361 1 107 . 1 . 1 9 9 LEU HD23 H 1 0.939 0.030 . 2 . . . . A 9 LEU HD23 . 36361 1 108 . 1 . 1 9 9 LEU C C 13 178.573 0.300 . 1 . . . . A 9 LEU C . 36361 1 109 . 1 . 1 10 10 LEU N N 15 118.055 0.300 . 1 . . . . A 10 LEU N . 36361 1 110 . 1 . 1 10 10 LEU H H 1 7.977 0.030 . 1 . . . . A 10 LEU H . 36361 1 111 . 1 . 1 10 10 LEU CA C 13 58.182 0.300 . 1 . . . . A 10 LEU CA . 36361 1 112 . 1 . 1 10 10 LEU HA H 1 4.024 0.030 . 1 . . . . A 10 LEU HA . 36361 1 113 . 1 . 1 10 10 LEU CB C 13 41.368 0.300 . 1 . . . . A 10 LEU CB . 36361 1 114 . 1 . 1 10 10 LEU HB2 H 1 1.763 0.030 . 2 . . . . A 10 LEU HB2 . 36361 1 115 . 1 . 1 10 10 LEU HB3 H 1 1.650 0.030 . 2 . . . . A 10 LEU HB3 . 36361 1 116 . 1 . 1 10 10 LEU CG C 13 27.520 0.300 . 1 . . . . A 10 LEU CG . 36361 1 117 . 1 . 1 10 10 LEU HG H 1 1.759 0.030 . 1 . . . . A 10 LEU HG . 36361 1 118 . 1 . 1 10 10 LEU CD1 C 13 24.350 0.300 . 2 . . . . A 10 LEU CD1 . 36361 1 119 . 1 . 1 10 10 LEU HD11 H 1 0.932 0.030 . 2 . . . . A 10 LEU HD11 . 36361 1 120 . 1 . 1 10 10 LEU HD12 H 1 0.932 0.030 . 2 . . . . A 10 LEU HD12 . 36361 1 121 . 1 . 1 10 10 LEU HD13 H 1 0.932 0.030 . 2 . . . . A 10 LEU HD13 . 36361 1 122 . 1 . 1 10 10 LEU HD21 H 1 0.923 0.030 . 2 . . . . A 10 LEU HD21 . 36361 1 123 . 1 . 1 10 10 LEU HD22 H 1 0.923 0.030 . 2 . . . . A 10 LEU HD22 . 36361 1 124 . 1 . 1 10 10 LEU HD23 H 1 0.923 0.030 . 2 . . . . A 10 LEU HD23 . 36361 1 125 . 1 . 1 10 10 LEU C C 13 178.704 0.300 . 1 . . . . A 10 LEU C . 36361 1 126 . 1 . 1 11 11 GLN N N 15 115.079 0.300 . 1 . . . . A 11 GLN N . 36361 1 127 . 1 . 1 11 11 GLN H H 1 7.913 0.030 . 1 . . . . A 11 GLN H . 36361 1 128 . 1 . 1 11 11 GLN CA C 13 58.868 0.300 . 1 . . . . A 11 GLN CA . 36361 1 129 . 1 . 1 11 11 GLN HA H 1 3.991 0.030 . 1 . . . . A 11 GLN HA . 36361 1 130 . 1 . 1 11 11 GLN CB C 13 28.417 0.300 . 1 . . . . A 11 GLN CB . 36361 1 131 . 1 . 1 11 11 GLN HB2 H 1 2.159 0.030 . 1 . . . . A 11 GLN HB2 . 36361 1 132 . 1 . 1 11 11 GLN HB3 H 1 2.159 0.030 . 1 . . . . A 11 GLN HB3 . 36361 1 133 . 1 . 1 11 11 GLN CG C 13 34.263 0.300 . 1 . . . . A 11 GLN CG . 36361 1 134 . 1 . 1 11 11 GLN HG2 H 1 2.498 0.030 . 1 . . . . A 11 GLN HG2 . 36361 1 135 . 1 . 1 11 11 GLN HG3 H 1 2.498 0.030 . 1 . . . . A 11 GLN HG3 . 36361 1 136 . 1 . 1 11 11 GLN NE2 N 15 111.912 0.300 . 1 . . . . A 11 GLN NE2 . 36361 1 137 . 1 . 1 11 11 GLN HE21 H 1 6.771 0.030 . 2 . . . . A 11 GLN HE21 . 36361 1 138 . 1 . 1 11 11 GLN HE22 H 1 7.446 0.030 . 2 . . . . A 11 GLN HE22 . 36361 1 139 . 1 . 1 11 11 GLN C C 13 178.450 0.300 . 1 . . . . A 11 GLN C . 36361 1 140 . 1 . 1 12 12 ARG N N 15 117.763 0.300 . 1 . . . . A 12 ARG N . 36361 1 141 . 1 . 1 12 12 ARG H H 1 7.730 0.030 . 1 . . . . A 12 ARG H . 36361 1 142 . 1 . 1 12 12 ARG CA C 13 58.295 0.300 . 1 . . . . A 12 ARG CA . 36361 1 143 . 1 . 1 12 12 ARG HA H 1 4.186 0.030 . 1 . . . . A 12 ARG HA . 36361 1 144 . 1 . 1 12 12 ARG CB C 13 30.480 0.300 . 1 . . . . A 12 ARG CB . 36361 1 145 . 1 . 1 12 12 ARG HB2 H 1 2.021 0.030 . 1 . . . . A 12 ARG HB2 . 36361 1 146 . 1 . 1 12 12 ARG HB3 H 1 2.021 0.030 . 1 . . . . A 12 ARG HB3 . 36361 1 147 . 1 . 1 12 12 ARG CG C 13 27.519 0.300 . 1 . . . . A 12 ARG CG . 36361 1 148 . 1 . 1 12 12 ARG HG2 H 1 1.855 0.030 . 2 . . . . A 12 ARG HG2 . 36361 1 149 . 1 . 1 12 12 ARG HG3 H 1 1.745 0.030 . 2 . . . . A 12 ARG HG3 . 36361 1 150 . 1 . 1 12 12 ARG CD C 13 43.844 0.300 . 1 . . . . A 12 ARG CD . 36361 1 151 . 1 . 1 12 12 ARG HD2 H 1 3.254 0.030 . 2 . . . . A 12 ARG HD2 . 36361 1 152 . 1 . 1 12 12 ARG HD3 H 1 3.202 0.030 . 2 . . . . A 12 ARG HD3 . 36361 1 153 . 1 . 1 12 12 ARG NE N 15 84.117 0.300 . 1 . . . . A 12 ARG NE . 36361 1 154 . 1 . 1 12 12 ARG HE H 1 7.106 0.030 . 1 . . . . A 12 ARG HE . 36361 1 155 . 1 . 1 12 12 ARG C C 13 177.599 0.300 . 1 . . . . A 12 ARG C . 36361 1 156 . 1 . 1 13 13 MET N N 15 116.014 0.300 . 1 . . . . A 13 MET N . 36361 1 157 . 1 . 1 13 13 MET H H 1 7.909 0.030 . 1 . . . . A 13 MET H . 36361 1 158 . 1 . 1 13 13 MET CA C 13 57.187 0.300 . 1 . . . . A 13 MET CA . 36361 1 159 . 1 . 1 13 13 MET HA H 1 4.316 0.030 . 1 . . . . A 13 MET HA . 36361 1 160 . 1 . 1 13 13 MET CB C 13 33.658 0.300 . 1 . . . . A 13 MET CB . 36361 1 161 . 1 . 1 13 13 MET HB2 H 1 2.171 0.030 . 2 . . . . A 13 MET HB2 . 36361 1 162 . 1 . 1 13 13 MET HB3 H 1 2.111 0.030 . 2 . . . . A 13 MET HB3 . 36361 1 163 . 1 . 1 13 13 MET CG C 13 32.621 0.300 . 1 . . . . A 13 MET CG . 36361 1 164 . 1 . 1 13 13 MET HG2 H 1 2.665 0.030 . 2 . . . . A 13 MET HG2 . 36361 1 165 . 1 . 1 13 13 MET HG3 H 1 2.559 0.030 . 2 . . . . A 13 MET HG3 . 36361 1 166 . 1 . 1 13 13 MET CE C 13 17.311 0.300 . 1 . . . . A 13 MET CE . 36361 1 167 . 1 . 1 13 13 MET HE1 H 1 2.002 0.030 . 1 . . . . A 13 MET HE1 . 36361 1 168 . 1 . 1 13 13 MET HE2 H 1 2.002 0.030 . 1 . . . . A 13 MET HE2 . 36361 1 169 . 1 . 1 13 13 MET HE3 H 1 2.002 0.030 . 1 . . . . A 13 MET HE3 . 36361 1 170 . 1 . 1 13 13 MET C C 13 176.174 0.300 . 1 . . . . A 13 MET C . 36361 1 171 . 1 . 1 14 14 LEU N N 15 116.629 0.300 . 1 . . . . A 14 LEU N . 36361 1 172 . 1 . 1 14 14 LEU H H 1 7.799 0.030 . 1 . . . . A 14 LEU H . 36361 1 173 . 1 . 1 14 14 LEU CA C 13 57.151 0.300 . 1 . . . . A 14 LEU CA . 36361 1 174 . 1 . 1 14 14 LEU HA H 1 4.169 0.030 . 1 . . . . A 14 LEU HA . 36361 1 175 . 1 . 1 14 14 LEU CB C 13 42.139 0.300 . 1 . . . . A 14 LEU CB . 36361 1 176 . 1 . 1 14 14 LEU HB2 H 1 1.858 0.030 . 2 . . . . A 14 LEU HB2 . 36361 1 177 . 1 . 1 14 14 LEU HB3 H 1 1.592 0.030 . 2 . . . . A 14 LEU HB3 . 36361 1 178 . 1 . 1 14 14 LEU CG C 13 27.216 0.300 . 1 . . . . A 14 LEU CG . 36361 1 179 . 1 . 1 14 14 LEU HG H 1 1.874 0.030 . 1 . . . . A 14 LEU HG . 36361 1 180 . 1 . 1 14 14 LEU CD1 C 13 25.374 0.300 . 2 . . . . A 14 LEU CD1 . 36361 1 181 . 1 . 1 14 14 LEU HD11 H 1 0.956 0.030 . 2 . . . . A 14 LEU HD11 . 36361 1 182 . 1 . 1 14 14 LEU HD12 H 1 0.956 0.030 . 2 . . . . A 14 LEU HD12 . 36361 1 183 . 1 . 1 14 14 LEU HD13 H 1 0.956 0.030 . 2 . . . . A 14 LEU HD13 . 36361 1 184 . 1 . 1 14 14 LEU CD2 C 13 23.533 0.300 . 2 . . . . A 14 LEU CD2 . 36361 1 185 . 1 . 1 14 14 LEU HD21 H 1 0.896 0.030 . 2 . . . . A 14 LEU HD21 . 36361 1 186 . 1 . 1 14 14 LEU HD22 H 1 0.896 0.030 . 2 . . . . A 14 LEU HD22 . 36361 1 187 . 1 . 1 14 14 LEU HD23 H 1 0.896 0.030 . 2 . . . . A 14 LEU HD23 . 36361 1 188 . 1 . 1 14 14 LEU C C 13 177.935 0.300 . 1 . . . . A 14 LEU C . 36361 1 189 . 1 . 1 15 15 ARG N N 15 118.240 0.300 . 1 . . . . A 15 ARG N . 36361 1 190 . 1 . 1 15 15 ARG H H 1 7.784 0.030 . 1 . . . . A 15 ARG H . 36361 1 191 . 1 . 1 15 15 ARG CA C 13 59.948 0.300 . 1 . . . . A 15 ARG CA . 36361 1 192 . 1 . 1 15 15 ARG HA H 1 4.351 0.030 . 1 . . . . A 15 ARG HA . 36361 1 193 . 1 . 1 15 15 ARG CB C 13 27.815 0.300 . 1 . . . . A 15 ARG CB . 36361 1 194 . 1 . 1 15 15 ARG HB2 H 1 2.020 0.030 . 1 . . . . A 15 ARG HB2 . 36361 1 195 . 1 . 1 15 15 ARG HB3 H 1 2.020 0.030 . 1 . . . . A 15 ARG HB3 . 36361 1 196 . 1 . 1 15 15 ARG CG C 13 27.456 0.300 . 1 . . . . A 15 ARG CG . 36361 1 197 . 1 . 1 15 15 ARG HG2 H 1 1.680 0.030 . 2 . . . . A 15 ARG HG2 . 36361 1 198 . 1 . 1 15 15 ARG HG3 H 1 1.819 0.030 . 2 . . . . A 15 ARG HG3 . 36361 1 199 . 1 . 1 15 15 ARG CD C 13 43.488 0.300 . 1 . . . . A 15 ARG CD . 36361 1 200 . 1 . 1 15 15 ARG HD2 H 1 3.282 0.030 . 1 . . . . A 15 ARG HD2 . 36361 1 201 . 1 . 1 15 15 ARG HD3 H 1 3.282 0.030 . 1 . . . . A 15 ARG HD3 . 36361 1 202 . 1 . 1 15 15 ARG NE N 15 84.314 0.300 . 1 . . . . A 15 ARG NE . 36361 1 203 . 1 . 1 15 15 ARG HE H 1 7.198 0.030 . 1 . . . . A 15 ARG HE . 36361 1 204 . 1 . 1 15 15 ARG C C 13 175.711 0.300 . 1 . . . . A 15 ARG C . 36361 1 205 . 1 . 1 16 16 PRO CA C 13 65.171 0.300 . 1 . . . . A 16 PRO CA . 36361 1 206 . 1 . 1 16 16 PRO HA H 1 4.515 0.030 . 1 . . . . A 16 PRO HA . 36361 1 207 . 1 . 1 16 16 PRO CB C 13 31.240 0.300 . 1 . . . . A 16 PRO CB . 36361 1 208 . 1 . 1 16 16 PRO HB2 H 1 2.395 0.030 . 2 . . . . A 16 PRO HB2 . 36361 1 209 . 1 . 1 16 16 PRO HB3 H 1 1.838 0.030 . 2 . . . . A 16 PRO HB3 . 36361 1 210 . 1 . 1 16 16 PRO CG C 13 27.985 0.300 . 1 . . . . A 16 PRO CG . 36361 1 211 . 1 . 1 16 16 PRO HG2 H 1 2.085 0.030 . 2 . . . . A 16 PRO HG2 . 36361 1 212 . 1 . 1 16 16 PRO HG3 H 1 2.185 0.030 . 2 . . . . A 16 PRO HG3 . 36361 1 213 . 1 . 1 16 16 PRO CD C 13 50.230 0.300 . 1 . . . . A 16 PRO CD . 36361 1 214 . 1 . 1 16 16 PRO HD2 H 1 3.929 0.030 . 2 . . . . A 16 PRO HD2 . 36361 1 215 . 1 . 1 16 16 PRO HD3 H 1 3.634 0.030 . 2 . . . . A 16 PRO HD3 . 36361 1 216 . 1 . 1 16 16 PRO C C 13 178.389 0.300 . 1 . . . . A 16 PRO C . 36361 1 217 . 1 . 1 17 17 LEU N N 15 118.174 0.300 . 1 . . . . A 17 LEU N . 36361 1 218 . 1 . 1 17 17 LEU H H 1 7.569 0.030 . 1 . . . . A 17 LEU H . 36361 1 219 . 1 . 1 17 17 LEU CA C 13 57.746 0.300 . 1 . . . . A 17 LEU CA . 36361 1 220 . 1 . 1 17 17 LEU HA H 1 4.177 0.030 . 1 . . . . A 17 LEU HA . 36361 1 221 . 1 . 1 17 17 LEU CB C 13 42.045 0.300 . 1 . . . . A 17 LEU CB . 36361 1 222 . 1 . 1 17 17 LEU HB2 H 1 1.888 0.030 . 2 . . . . A 17 LEU HB2 . 36361 1 223 . 1 . 1 17 17 LEU HB3 H 1 1.674 0.030 . 2 . . . . A 17 LEU HB3 . 36361 1 224 . 1 . 1 17 17 LEU CG C 13 27.342 0.300 . 1 . . . . A 17 LEU CG . 36361 1 225 . 1 . 1 17 17 LEU HG H 1 1.829 0.030 . 1 . . . . A 17 LEU HG . 36361 1 226 . 1 . 1 17 17 LEU CD1 C 13 25.250 0.300 . 2 . . . . A 17 LEU CD1 . 36361 1 227 . 1 . 1 17 17 LEU HD11 H 1 0.953 0.030 . 2 . . . . A 17 LEU HD11 . 36361 1 228 . 1 . 1 17 17 LEU HD12 H 1 0.953 0.030 . 2 . . . . A 17 LEU HD12 . 36361 1 229 . 1 . 1 17 17 LEU HD13 H 1 0.953 0.030 . 2 . . . . A 17 LEU HD13 . 36361 1 230 . 1 . 1 17 17 LEU CD2 C 13 24.144 0.300 . 2 . . . . A 17 LEU CD2 . 36361 1 231 . 1 . 1 17 17 LEU HD21 H 1 0.909 0.030 . 2 . . . . A 17 LEU HD21 . 36361 1 232 . 1 . 1 17 17 LEU HD22 H 1 0.909 0.030 . 2 . . . . A 17 LEU HD22 . 36361 1 233 . 1 . 1 17 17 LEU HD23 H 1 0.909 0.030 . 2 . . . . A 17 LEU HD23 . 36361 1 234 . 1 . 1 17 17 LEU C C 13 178.150 0.300 . 1 . . . . A 17 LEU C . 36361 1 235 . 1 . 1 18 18 ARG N N 15 118.117 0.300 . 1 . . . . A 18 ARG N . 36361 1 236 . 1 . 1 18 18 ARG H H 1 8.310 0.030 . 1 . . . . A 18 ARG H . 36361 1 237 . 1 . 1 18 18 ARG CA C 13 59.440 0.300 . 1 . . . . A 18 ARG CA . 36361 1 238 . 1 . 1 18 18 ARG HA H 1 4.034 0.030 . 1 . . . . A 18 ARG HA . 36361 1 239 . 1 . 1 18 18 ARG CB C 13 30.097 0.300 . 1 . . . . A 18 ARG CB . 36361 1 240 . 1 . 1 18 18 ARG HB2 H 1 1.953 0.030 . 2 . . . . A 18 ARG HB2 . 36361 1 241 . 1 . 1 18 18 ARG HB3 H 1 2.066 0.030 . 2 . . . . A 18 ARG HB3 . 36361 1 242 . 1 . 1 18 18 ARG CG C 13 27.697 0.300 . 1 . . . . A 18 ARG CG . 36361 1 243 . 1 . 1 18 18 ARG HG2 H 1 1.702 0.030 . 2 . . . . A 18 ARG HG2 . 36361 1 244 . 1 . 1 18 18 ARG HG3 H 1 1.775 0.030 . 2 . . . . A 18 ARG HG3 . 36361 1 245 . 1 . 1 18 18 ARG CD C 13 43.631 0.300 . 1 . . . . A 18 ARG CD . 36361 1 246 . 1 . 1 18 18 ARG HD2 H 1 3.231 0.030 . 1 . . . . A 18 ARG HD2 . 36361 1 247 . 1 . 1 18 18 ARG HD3 H 1 3.231 0.030 . 1 . . . . A 18 ARG HD3 . 36361 1 248 . 1 . 1 18 18 ARG NE N 15 84.531 0.300 . 1 . . . . A 18 ARG NE . 36361 1 249 . 1 . 1 18 18 ARG HE H 1 7.198 0.030 . 1 . . . . A 18 ARG HE . 36361 1 250 . 1 . 1 18 18 ARG C C 13 178.714 0.300 . 1 . . . . A 18 ARG C . 36361 1 251 . 1 . 1 19 19 SER N N 15 114.762 0.300 . 1 . . . . A 19 SER N . 36361 1 252 . 1 . 1 19 19 SER H H 1 8.185 0.030 . 1 . . . . A 19 SER H . 36361 1 253 . 1 . 1 19 19 SER CA C 13 61.124 0.300 . 1 . . . . A 19 SER CA . 36361 1 254 . 1 . 1 19 19 SER HA H 1 4.344 0.030 . 1 . . . . A 19 SER HA . 36361 1 255 . 1 . 1 19 19 SER CB C 13 63.207 0.300 . 1 . . . . A 19 SER CB . 36361 1 256 . 1 . 1 19 19 SER HB2 H 1 4.019 0.030 . 1 . . . . A 19 SER HB2 . 36361 1 257 . 1 . 1 19 19 SER HB3 H 1 4.019 0.030 . 1 . . . . A 19 SER HB3 . 36361 1 258 . 1 . 1 19 19 SER C C 13 176.685 0.300 . 1 . . . . A 19 SER C . 36361 1 259 . 1 . 1 20 20 GLY N N 15 109.718 0.300 . 1 . . . . A 20 GLY N . 36361 1 260 . 1 . 1 20 20 GLY H H 1 8.452 0.030 . 1 . . . . A 20 GLY H . 36361 1 261 . 1 . 1 20 20 GLY CA C 13 47.036 0.300 . 1 . . . . A 20 GLY CA . 36361 1 262 . 1 . 1 20 20 GLY HA2 H 1 3.995 0.030 . 2 . . . . A 20 GLY HA2 . 36361 1 263 . 1 . 1 20 20 GLY HA3 H 1 3.789 0.030 . 2 . . . . A 20 GLY HA3 . 36361 1 264 . 1 . 1 20 20 GLY C C 13 174.977 0.300 . 1 . . . . A 20 GLY C . 36361 1 265 . 1 . 1 21 21 LEU N N 15 121.076 0.300 . 1 . . . . A 21 LEU N . 36361 1 266 . 1 . 1 21 21 LEU H H 1 8.325 0.030 . 1 . . . . A 21 LEU H . 36361 1 267 . 1 . 1 21 21 LEU CA C 13 57.811 0.300 . 1 . . . . A 21 LEU CA . 36361 1 268 . 1 . 1 21 21 LEU HA H 1 4.180 0.030 . 1 . . . . A 21 LEU HA . 36361 1 269 . 1 . 1 21 21 LEU CB C 13 42.036 0.300 . 1 . . . . A 21 LEU CB . 36361 1 270 . 1 . 1 21 21 LEU HB2 H 1 1.858 0.030 . 2 . . . . A 21 LEU HB2 . 36361 1 271 . 1 . 1 21 21 LEU HB3 H 1 1.716 0.030 . 2 . . . . A 21 LEU HB3 . 36361 1 272 . 1 . 1 21 21 LEU CG C 13 27.243 0.300 . 1 . . . . A 21 LEU CG . 36361 1 273 . 1 . 1 21 21 LEU HG H 1 1.847 0.030 . 1 . . . . A 21 LEU HG . 36361 1 274 . 1 . 1 21 21 LEU CD1 C 13 25.250 0.300 . 2 . . . . A 21 LEU CD1 . 36361 1 275 . 1 . 1 21 21 LEU HD11 H 1 0.961 0.030 . 2 . . . . A 21 LEU HD11 . 36361 1 276 . 1 . 1 21 21 LEU HD12 H 1 0.961 0.030 . 2 . . . . A 21 LEU HD12 . 36361 1 277 . 1 . 1 21 21 LEU HD13 H 1 0.961 0.030 . 2 . . . . A 21 LEU HD13 . 36361 1 278 . 1 . 1 21 21 LEU CD2 C 13 24.370 0.300 . 2 . . . . A 21 LEU CD2 . 36361 1 279 . 1 . 1 21 21 LEU HD21 H 1 0.935 0.030 . 2 . . . . A 21 LEU HD21 . 36361 1 280 . 1 . 1 21 21 LEU HD22 H 1 0.935 0.030 . 2 . . . . A 21 LEU HD22 . 36361 1 281 . 1 . 1 21 21 LEU HD23 H 1 0.935 0.030 . 2 . . . . A 21 LEU HD23 . 36361 1 282 . 1 . 1 21 21 LEU C C 13 178.350 0.300 . 1 . . . . A 21 LEU C . 36361 1 283 . 1 . 1 22 22 THR N N 15 111.257 0.300 . 1 . . . . A 22 THR N . 36361 1 284 . 1 . 1 22 22 THR H H 1 7.922 0.030 . 1 . . . . A 22 THR H . 36361 1 285 . 1 . 1 22 22 THR CA C 13 66.130 0.300 . 1 . . . . A 22 THR CA . 36361 1 286 . 1 . 1 22 22 THR HA H 1 3.958 0.030 . 1 . . . . A 22 THR HA . 36361 1 287 . 1 . 1 22 22 THR CB C 13 68.981 0.300 . 1 . . . . A 22 THR CB . 36361 1 288 . 1 . 1 22 22 THR HB H 1 4.339 0.030 . 1 . . . . A 22 THR HB . 36361 1 289 . 1 . 1 22 22 THR CG2 C 13 21.885 0.300 . 1 . . . . A 22 THR CG2 . 36361 1 290 . 1 . 1 22 22 THR HG21 H 1 1.325 0.030 . 1 . . . . A 22 THR HG21 . 36361 1 291 . 1 . 1 22 22 THR HG22 H 1 1.325 0.030 . 1 . . . . A 22 THR HG22 . 36361 1 292 . 1 . 1 22 22 THR HG23 H 1 1.325 0.030 . 1 . . . . A 22 THR HG23 . 36361 1 293 . 1 . 1 22 22 THR C C 13 176.355 0.300 . 1 . . . . A 22 THR C . 36361 1 294 . 1 . 1 23 23 GLN N N 15 119.522 0.300 . 1 . . . . A 23 GLN N . 36361 1 295 . 1 . 1 23 23 GLN H H 1 7.733 0.030 . 1 . . . . A 23 GLN H . 36361 1 296 . 1 . 1 23 23 GLN CA C 13 58.281 0.300 . 1 . . . . A 23 GLN CA . 36361 1 297 . 1 . 1 23 23 GLN HA H 1 4.210 0.030 . 1 . . . . A 23 GLN HA . 36361 1 298 . 1 . 1 23 23 GLN CB C 13 28.872 0.300 . 1 . . . . A 23 GLN CB . 36361 1 299 . 1 . 1 23 23 GLN HB2 H 1 2.219 0.030 . 1 . . . . A 23 GLN HB2 . 36361 1 300 . 1 . 1 23 23 GLN HB3 H 1 2.219 0.030 . 1 . . . . A 23 GLN HB3 . 36361 1 301 . 1 . 1 23 23 GLN CG C 13 34.343 0.300 . 1 . . . . A 23 GLN CG . 36361 1 302 . 1 . 1 23 23 GLN HG2 H 1 2.468 0.030 . 1 . . . . A 23 GLN HG2 . 36361 1 303 . 1 . 1 23 23 GLN HG3 H 1 2.468 0.030 . 1 . . . . A 23 GLN HG3 . 36361 1 304 . 1 . 1 23 23 GLN NE2 N 15 111.043 0.300 . 1 . . . . A 23 GLN NE2 . 36361 1 305 . 1 . 1 23 23 GLN HE21 H 1 7.256 0.030 . 2 . . . . A 23 GLN HE21 . 36361 1 306 . 1 . 1 23 23 GLN HE22 H 1 6.716 0.030 . 2 . . . . A 23 GLN HE22 . 36361 1 307 . 1 . 1 23 23 GLN C C 13 178.033 0.300 . 1 . . . . A 23 GLN C . 36361 1 308 . 1 . 1 24 24 LEU N N 15 119.635 0.300 . 1 . . . . A 24 LEU N . 36361 1 309 . 1 . 1 24 24 LEU H H 1 7.950 0.030 . 1 . . . . A 24 LEU H . 36361 1 310 . 1 . 1 24 24 LEU CA C 13 57.666 0.300 . 1 . . . . A 24 LEU CA . 36361 1 311 . 1 . 1 24 24 LEU HA H 1 4.225 0.030 . 1 . . . . A 24 LEU HA . 36361 1 312 . 1 . 1 24 24 LEU CB C 13 42.450 0.300 . 1 . . . . A 24 LEU CB . 36361 1 313 . 1 . 1 24 24 LEU HB2 H 1 1.907 0.030 . 2 . . . . A 24 LEU HB2 . 36361 1 314 . 1 . 1 24 24 LEU HB3 H 1 1.825 0.030 . 2 . . . . A 24 LEU HB3 . 36361 1 315 . 1 . 1 24 24 LEU CG C 13 27.095 0.300 . 1 . . . . A 24 LEU CG . 36361 1 316 . 1 . 1 24 24 LEU CD1 C 13 25.312 0.300 . 2 . . . . A 24 LEU CD1 . 36361 1 317 . 1 . 1 24 24 LEU HD11 H 1 1.005 0.030 . 2 . . . . A 24 LEU HD11 . 36361 1 318 . 1 . 1 24 24 LEU HD12 H 1 1.005 0.030 . 2 . . . . A 24 LEU HD12 . 36361 1 319 . 1 . 1 24 24 LEU HD13 H 1 1.005 0.030 . 2 . . . . A 24 LEU HD13 . 36361 1 320 . 1 . 1 24 24 LEU CD2 C 13 24.370 0.300 . 2 . . . . A 24 LEU CD2 . 36361 1 321 . 1 . 1 24 24 LEU HD21 H 1 0.954 0.030 . 2 . . . . A 24 LEU HD21 . 36361 1 322 . 1 . 1 24 24 LEU HD22 H 1 0.954 0.030 . 2 . . . . A 24 LEU HD22 . 36361 1 323 . 1 . 1 24 24 LEU HD23 H 1 0.954 0.030 . 2 . . . . A 24 LEU HD23 . 36361 1 324 . 1 . 1 24 24 LEU C C 13 178.112 0.300 . 1 . . . . A 24 LEU C . 36361 1 325 . 1 . 1 25 25 LEU N N 15 116.414 0.300 . 1 . . . . A 25 LEU N . 36361 1 326 . 1 . 1 25 25 LEU H H 1 7.877 0.030 . 1 . . . . A 25 LEU H . 36361 1 327 . 1 . 1 25 25 LEU CA C 13 56.823 0.300 . 1 . . . . A 25 LEU CA . 36361 1 328 . 1 . 1 25 25 LEU HA H 1 4.242 0.030 . 1 . . . . A 25 LEU HA . 36361 1 329 . 1 . 1 25 25 LEU CB C 13 41.393 0.300 . 1 . . . . A 25 LEU CB . 36361 1 330 . 1 . 1 25 25 LEU HB2 H 1 1.861 0.030 . 2 . . . . A 25 LEU HB2 . 36361 1 331 . 1 . 1 25 25 LEU HB3 H 1 1.647 0.030 . 2 . . . . A 25 LEU HB3 . 36361 1 332 . 1 . 1 25 25 LEU CG C 13 27.178 0.300 . 1 . . . . A 25 LEU CG . 36361 1 333 . 1 . 1 25 25 LEU CD1 C 13 25.300 0.300 . 2 . . . . A 25 LEU CD1 . 36361 1 334 . 1 . 1 25 25 LEU HD11 H 1 1.004 0.030 . 2 . . . . A 25 LEU HD11 . 36361 1 335 . 1 . 1 25 25 LEU HD12 H 1 1.004 0.030 . 2 . . . . A 25 LEU HD12 . 36361 1 336 . 1 . 1 25 25 LEU HD13 H 1 1.004 0.030 . 2 . . . . A 25 LEU HD13 . 36361 1 337 . 1 . 1 25 25 LEU CD2 C 13 23.189 0.300 . 2 . . . . A 25 LEU CD2 . 36361 1 338 . 1 . 1 25 25 LEU HD21 H 1 0.940 0.030 . 2 . . . . A 25 LEU HD21 . 36361 1 339 . 1 . 1 25 25 LEU HD22 H 1 0.940 0.030 . 2 . . . . A 25 LEU HD22 . 36361 1 340 . 1 . 1 25 25 LEU HD23 H 1 0.940 0.030 . 2 . . . . A 25 LEU HD23 . 36361 1 341 . 1 . 1 25 25 LEU C C 13 178.274 0.300 . 1 . . . . A 25 LEU C . 36361 1 342 . 1 . 1 26 26 ASP N N 15 117.246 0.300 . 1 . . . . A 26 ASP N . 36361 1 343 . 1 . 1 26 26 ASP H H 1 7.722 0.030 . 1 . . . . A 26 ASP H . 36361 1 344 . 1 . 1 26 26 ASP CA C 13 54.867 0.300 . 1 . . . . A 26 ASP CA . 36361 1 345 . 1 . 1 26 26 ASP HA H 1 4.649 0.030 . 1 . . . . A 26 ASP HA . 36361 1 346 . 1 . 1 26 26 ASP CB C 13 39.608 0.300 . 1 . . . . A 26 ASP CB . 36361 1 347 . 1 . 1 26 26 ASP HB2 H 1 2.750 0.030 . 1 . . . . A 26 ASP HB2 . 36361 1 348 . 1 . 1 26 26 ASP HB3 H 1 2.750 0.030 . 1 . . . . A 26 ASP HB3 . 36361 1 349 . 1 . 1 26 26 ASP C C 13 176.433 0.300 . 1 . . . . A 26 ASP C . 36361 1 350 . 1 . 1 27 27 PHE N N 15 118.743 0.300 . 1 . . . . A 27 PHE N . 36361 1 351 . 1 . 1 27 27 PHE H H 1 7.747 0.030 . 1 . . . . A 27 PHE H . 36361 1 352 . 1 . 1 27 27 PHE CA C 13 59.216 0.300 . 1 . . . . A 27 PHE CA . 36361 1 353 . 1 . 1 27 27 PHE HA H 1 4.402 0.030 . 1 . . . . A 27 PHE HA . 36361 1 354 . 1 . 1 27 27 PHE CB C 13 39.933 0.300 . 1 . . . . A 27 PHE CB . 36361 1 355 . 1 . 1 27 27 PHE HB2 H 1 2.922 0.030 . 2 . . . . A 27 PHE HB2 . 36361 1 356 . 1 . 1 27 27 PHE HB3 H 1 2.987 0.030 . 2 . . . . A 27 PHE HB3 . 36361 1 357 . 1 . 1 27 27 PHE CD1 C 13 131.776 0.300 . 1 . . . . A 27 PHE CD1 . 36361 1 358 . 1 . 1 27 27 PHE HD1 H 1 7.050 0.030 . 1 . . . . A 27 PHE HD1 . 36361 1 359 . 1 . 1 27 27 PHE CD2 C 13 131.776 0.300 . 1 . . . . A 27 PHE CD2 . 36361 1 360 . 1 . 1 27 27 PHE HD2 H 1 7.050 0.030 . 1 . . . . A 27 PHE HD2 . 36361 1 361 . 1 . 1 27 27 PHE CE1 C 13 131.406 0.300 . 1 . . . . A 27 PHE CE1 . 36361 1 362 . 1 . 1 27 27 PHE HE1 H 1 7.252 0.030 . 1 . . . . A 27 PHE HE1 . 36361 1 363 . 1 . 1 27 27 PHE CE2 C 13 131.406 0.300 . 1 . . . . A 27 PHE CE2 . 36361 1 364 . 1 . 1 27 27 PHE HE2 H 1 7.252 0.030 . 1 . . . . A 27 PHE HE2 . 36361 1 365 . 1 . 1 27 27 PHE CZ C 13 129.511 0.300 . 1 . . . . A 27 PHE CZ . 36361 1 366 . 1 . 1 27 27 PHE HZ H 1 7.246 0.030 . 1 . . . . A 27 PHE HZ . 36361 1 367 . 1 . 1 27 27 PHE C C 13 175.444 0.300 . 1 . . . . A 27 PHE C . 36361 1 368 . 1 . 1 28 28 PHE N N 15 120.773 0.300 . 1 . . . . A 28 PHE N . 36361 1 369 . 1 . 1 28 28 PHE H H 1 7.540 0.030 . 1 . . . . A 28 PHE H . 36361 1 370 . 1 . 1 28 28 PHE CA C 13 58.445 0.300 . 1 . . . . A 28 PHE CA . 36361 1 371 . 1 . 1 28 28 PHE HA H 1 4.516 0.030 . 1 . . . . A 28 PHE HA . 36361 1 372 . 1 . 1 28 28 PHE CB C 13 40.395 0.300 . 1 . . . . A 28 PHE CB . 36361 1 373 . 1 . 1 28 28 PHE HB2 H 1 2.955 0.030 . 2 . . . . A 28 PHE HB2 . 36361 1 374 . 1 . 1 28 28 PHE HB3 H 1 3.328 0.030 . 2 . . . . A 28 PHE HB3 . 36361 1 375 . 1 . 1 28 28 PHE CD1 C 13 132.156 0.300 . 1 . . . . A 28 PHE CD1 . 36361 1 376 . 1 . 1 28 28 PHE HD1 H 1 7.387 0.030 . 1 . . . . A 28 PHE HD1 . 36361 1 377 . 1 . 1 28 28 PHE CD2 C 13 132.156 0.300 . 1 . . . . A 28 PHE CD2 . 36361 1 378 . 1 . 1 28 28 PHE HD2 H 1 7.387 0.030 . 1 . . . . A 28 PHE HD2 . 36361 1 379 . 1 . 1 28 28 PHE CE1 C 13 131.097 0.300 . 1 . . . . A 28 PHE CE1 . 36361 1 380 . 1 . 1 28 28 PHE HE1 H 1 7.318 0.030 . 1 . . . . A 28 PHE HE1 . 36361 1 381 . 1 . 1 28 28 PHE CE2 C 13 131.097 0.300 . 1 . . . . A 28 PHE CE2 . 36361 1 382 . 1 . 1 28 28 PHE HE2 H 1 7.318 0.030 . 1 . . . . A 28 PHE HE2 . 36361 1 383 . 1 . 1 28 28 PHE CZ C 13 129.058 0.300 . 1 . . . . A 28 PHE CZ . 36361 1 384 . 1 . 1 28 28 PHE HZ H 1 7.194 0.030 . 1 . . . . A 28 PHE HZ . 36361 1 385 . 1 . 1 28 28 PHE C C 13 178.849 0.300 . 1 . . . . A 28 PHE C . 36361 1 stop_ save_