data_19970 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19970 _Entry.Title ; NMR structure of NKR-5-3B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-13 _Entry.Accession_date 2014-05-13 _Entry.Last_release_date 2015-05-11 _Entry.Original_release_date 2015-05-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'NMR structure of a circular bacteriocin from Enterococcus faecium' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'K. Johan' Rosengren . . . 19970 2 David Craik . J. . 19970 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19970 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 19970 bacteriocin . 19970 'head-to-tail cyclic' . 19970 'helix bundle' . 19970 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19970 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 154 19970 '15N chemical shifts' 62 19970 '1H chemical shifts' 315 19970 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 . . 2015-05-11 . original BMRB . 19970 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MP8 'BMRB Entry Tracking System' 19970 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19970 _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 ; Identification, Characterization, and Three-Dimensional Structure of the Novel Circular Bacteriocin, Enterocin NKR-5-3B, from Enterococcus faecium ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kohei Himeno . . . 19970 1 2 'K. Johan' Rosengren . . . 19970 1 3 Tomoko Inoue . . . 19970 1 4 Rodney Perez . H. . 19970 1 5 Michelle Colgrave . L. . 19970 1 6 'Han Siean' Lee . . . 19970 1 7 Koji Fujita . . . 19970 1 8 Naoki Ishibashi . . . 19970 1 9 Takeshi Zendo . . . 19970 1 10 Pongtep Wilaipun . . . 19970 1 11 Jiro Nakayama . . . 19970 1 12 Vichien Leelawatcharamas . . . 19970 1 13 Hiroyuki Jikuya . . . 19970 1 14 David Craik . J. . 19970 1 15 Kenji Sonomoto . . . 19970 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19970 _Assembly.ID 1 _Assembly.Name 'Enterocin NKR-5-3B' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Enterocin NKR-5-3B' 1 $NKR-5-3B A . yes native no no . . . 19970 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 peptide single . 1 . 1 LEU 1 1 N . 1 . 1 TRP 64 64 C . . . . . . . . . . 19970 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NKR-5-3B _Entity.Sf_category entity _Entity.Sf_framecode NKR-5-3B _Entity.Entry_ID 19970 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NKR-5-3B _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 ; LTANLGISSYAAKKVIDIIN TGSAVATIIALVTAVVGGGL ITAGIVATAKSLIKKYGAKY AAAW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The N and C termini are linked by an amide bond.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _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 6340.563 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MP8 . "Nmr Structure Of Nkr-5-3b" . . . . . 100.00 64 100.00 100.00 5.48e-31 . . . . 19970 1 2 no DBJ BAT21392 . "enterocin NKR-5-3B precursor peptide [Enterococcus faecium]" . . . . . 100.00 87 100.00 100.00 4.45e-31 . . . . 19970 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 LEU . 19970 1 2 2 THR . 19970 1 3 3 ALA . 19970 1 4 4 ASN . 19970 1 5 5 LEU . 19970 1 6 6 GLY . 19970 1 7 7 ILE . 19970 1 8 8 SER . 19970 1 9 9 SER . 19970 1 10 10 TYR . 19970 1 11 11 ALA . 19970 1 12 12 ALA . 19970 1 13 13 LYS . 19970 1 14 14 LYS . 19970 1 15 15 VAL . 19970 1 16 16 ILE . 19970 1 17 17 ASP . 19970 1 18 18 ILE . 19970 1 19 19 ILE . 19970 1 20 20 ASN . 19970 1 21 21 THR . 19970 1 22 22 GLY . 19970 1 23 23 SER . 19970 1 24 24 ALA . 19970 1 25 25 VAL . 19970 1 26 26 ALA . 19970 1 27 27 THR . 19970 1 28 28 ILE . 19970 1 29 29 ILE . 19970 1 30 30 ALA . 19970 1 31 31 LEU . 19970 1 32 32 VAL . 19970 1 33 33 THR . 19970 1 34 34 ALA . 19970 1 35 35 VAL . 19970 1 36 36 VAL . 19970 1 37 37 GLY . 19970 1 38 38 GLY . 19970 1 39 39 GLY . 19970 1 40 40 LEU . 19970 1 41 41 ILE . 19970 1 42 42 THR . 19970 1 43 43 ALA . 19970 1 44 44 GLY . 19970 1 45 45 ILE . 19970 1 46 46 VAL . 19970 1 47 47 ALA . 19970 1 48 48 THR . 19970 1 49 49 ALA . 19970 1 50 50 LYS . 19970 1 51 51 SER . 19970 1 52 52 LEU . 19970 1 53 53 ILE . 19970 1 54 54 LYS . 19970 1 55 55 LYS . 19970 1 56 56 TYR . 19970 1 57 57 GLY . 19970 1 58 58 ALA . 19970 1 59 59 LYS . 19970 1 60 60 TYR . 19970 1 61 61 ALA . 19970 1 62 62 ALA . 19970 1 63 63 ALA . 19970 1 64 64 TRP . 19970 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 . LEU 1 1 19970 1 . THR 2 2 19970 1 . ALA 3 3 19970 1 . ASN 4 4 19970 1 . LEU 5 5 19970 1 . GLY 6 6 19970 1 . ILE 7 7 19970 1 . SER 8 8 19970 1 . SER 9 9 19970 1 . TYR 10 10 19970 1 . ALA 11 11 19970 1 . ALA 12 12 19970 1 . LYS 13 13 19970 1 . LYS 14 14 19970 1 . VAL 15 15 19970 1 . ILE 16 16 19970 1 . ASP 17 17 19970 1 . ILE 18 18 19970 1 . ILE 19 19 19970 1 . ASN 20 20 19970 1 . THR 21 21 19970 1 . GLY 22 22 19970 1 . SER 23 23 19970 1 . ALA 24 24 19970 1 . VAL 25 25 19970 1 . ALA 26 26 19970 1 . THR 27 27 19970 1 . ILE 28 28 19970 1 . ILE 29 29 19970 1 . ALA 30 30 19970 1 . LEU 31 31 19970 1 . VAL 32 32 19970 1 . THR 33 33 19970 1 . ALA 34 34 19970 1 . VAL 35 35 19970 1 . VAL 36 36 19970 1 . GLY 37 37 19970 1 . GLY 38 38 19970 1 . GLY 39 39 19970 1 . LEU 40 40 19970 1 . ILE 41 41 19970 1 . THR 42 42 19970 1 . ALA 43 43 19970 1 . GLY 44 44 19970 1 . ILE 45 45 19970 1 . VAL 46 46 19970 1 . ALA 47 47 19970 1 . THR 48 48 19970 1 . ALA 49 49 19970 1 . LYS 50 50 19970 1 . SER 51 51 19970 1 . LEU 52 52 19970 1 . ILE 53 53 19970 1 . LYS 54 54 19970 1 . LYS 55 55 19970 1 . TYR 56 56 19970 1 . GLY 57 57 19970 1 . ALA 58 58 19970 1 . LYS 59 59 19970 1 . TYR 60 60 19970 1 . ALA 61 61 19970 1 . ALA 62 62 19970 1 . ALA 63 63 19970 1 . TRP 64 64 19970 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 19970 _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 $NKR-5-3B . 1351 organism . 'Enterococcus faecalis' firmicutes . . Bacteria . Enterococcus faecalis NKR-5-3 . . . . . . . . . . . . 19970 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 19970 _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 $NKR-5-3B . 'purified from the natural source' . . . . . . . . . . . . . . . . 19970 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19970 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 NKR-5-3B 'natural abundance' . . 1 $NKR-5-3B . . 6 . . mg/mL . . . . 19970 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19970 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19970 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19970 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 NKR-5-3B 'natural abundance' . . 1 $NKR-5-3B . . 6 . . mg/mL . . . . 19970 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19970 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 19970 _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' 0 . M 19970 1 pH 5 . pH 19970 1 pressure 1 . atm 19970 1 temperature 298 . K 19970 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19970 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19970 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19970 1 processing 19970 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19970 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19970 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19970 2 'data analysis' 19970 2 'peak picking' 19970 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19970 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19970 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19970 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19970 _Software.ID 4 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19970 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19970 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19970 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with cryoprobe.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19970 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'equipped with cryoprobe.' _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 19970 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance II' . 900 'equipped with cryoprobe.' . . 19970 1 2 spectrometer_2 Bruker Avance . 600 'equipped with cryoprobe.' . . 19970 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 19970 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19970 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19970 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19970 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19970 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19970 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19970 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19970 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19970 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19970 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 19970 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19970 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19970 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19970 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19970 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 3 '2D 1H-1H NOESY' . . . 19970 1 4 '2D 1H-15N HSQC' . . . 19970 1 7 '2D 1H-13C HSQC' . . . 19970 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU HA H 1 3.762 0.000 . . . . . A 1 LEU HA . 19970 1 2 . 1 1 1 1 LEU HB2 H 1 2.353 0.000 . . . . . A 1 LEU HB2 . 19970 1 3 . 1 1 1 1 LEU HB3 H 1 1.340 0.000 . . . . . A 1 LEU HB3 . 19970 1 4 . 1 1 1 1 LEU HG H 1 2.248 0.000 . . . . . A 1 LEU HG . 19970 1 5 . 1 1 1 1 LEU HD11 H 1 0.972 0.000 . . . . . A 1 LEU HD11 . 19970 1 6 . 1 1 1 1 LEU HD12 H 1 0.972 0.000 . . . . . A 1 LEU HD12 . 19970 1 7 . 1 1 1 1 LEU HD13 H 1 0.972 0.000 . . . . . A 1 LEU HD13 . 19970 1 8 . 1 1 1 1 LEU HD21 H 1 0.972 0.000 . . . . . A 1 LEU HD21 . 19970 1 9 . 1 1 1 1 LEU HD22 H 1 0.972 0.000 . . . . . A 1 LEU HD22 . 19970 1 10 . 1 1 1 1 LEU HD23 H 1 0.972 0.000 . . . . . A 1 LEU HD23 . 19970 1 11 . 1 1 1 1 LEU H H 1 8.234 0.000 . . . . . A 1 LEU H1 . 19970 1 12 . 1 1 1 1 LEU CA C 13 58.430 0.000 . . . . . A 1 LEU CA . 19970 1 13 . 1 1 1 1 LEU CB C 13 42.712 0.000 . . . . . A 1 LEU CB . 19970 1 14 . 1 1 1 1 LEU CG C 13 26.485 0.000 . . . . . A 1 LEU CG . 19970 1 15 . 1 1 1 1 LEU CD1 C 13 23.950 0.000 . . . . . A 1 LEU CD1 . 19970 1 16 . 1 1 1 1 LEU CD2 C 13 24.045 0.000 . . . . . A 1 LEU CD2 . 19970 1 17 . 1 1 1 1 LEU N N 15 120.532 0.000 . . . . . A 1 LEU N . 19970 1 18 . 1 1 2 2 THR H H 1 8.060 0.000 . . . . . A 2 THR H . 19970 1 19 . 1 1 2 2 THR HA H 1 4.049 0.000 . . . . . A 2 THR HA . 19970 1 20 . 1 1 2 2 THR HB H 1 4.017 0.000 . . . . . A 2 THR HB . 19970 1 21 . 1 1 2 2 THR HG21 H 1 1.185 0.000 . . . . . A 2 THR HG21 . 19970 1 22 . 1 1 2 2 THR HG22 H 1 1.185 0.000 . . . . . A 2 THR HG22 . 19970 1 23 . 1 1 2 2 THR HG23 H 1 1.185 0.000 . . . . . A 2 THR HG23 . 19970 1 24 . 1 1 2 2 THR CA C 13 66.547 0.000 . . . . . A 2 THR CA . 19970 1 25 . 1 1 2 2 THR CB C 13 69.100 0.000 . . . . . A 2 THR CB . 19970 1 26 . 1 1 2 2 THR CG2 C 13 21.160 0.000 . . . . . A 2 THR CG2 . 19970 1 27 . 1 1 2 2 THR N N 15 116.456 0.000 . . . . . A 2 THR N . 19970 1 28 . 1 1 3 3 ALA H H 1 7.837 0.000 . . . . . A 3 ALA H . 19970 1 29 . 1 1 3 3 ALA HA H 1 4.000 0.000 . . . . . A 3 ALA HA . 19970 1 30 . 1 1 3 3 ALA HB1 H 1 1.274 0.000 . . . . . A 3 ALA HB1 . 19970 1 31 . 1 1 3 3 ALA HB2 H 1 1.274 0.000 . . . . . A 3 ALA HB2 . 19970 1 32 . 1 1 3 3 ALA HB3 H 1 1.274 0.000 . . . . . A 3 ALA HB3 . 19970 1 33 . 1 1 3 3 ALA CA C 13 54.475 0.000 . . . . . A 3 ALA CA . 19970 1 34 . 1 1 3 3 ALA CB C 13 18.491 0.000 . . . . . A 3 ALA CB . 19970 1 35 . 1 1 3 3 ALA N N 15 122.290 0.000 . . . . . A 3 ALA N . 19970 1 36 . 1 1 4 4 ASN H H 1 7.829 0.000 . . . . . A 4 ASN H . 19970 1 37 . 1 1 4 4 ASN HA H 1 4.324 0.000 . . . . . A 4 ASN HA . 19970 1 38 . 1 1 4 4 ASN HB2 H 1 1.811 0.000 . . . . . A 4 ASN HB2 . 19970 1 39 . 1 1 4 4 ASN HB3 H 1 1.449 0.000 . . . . . A 4 ASN HB3 . 19970 1 40 . 1 1 4 4 ASN HD21 H 1 6.504 0.000 . . . . . A 4 ASN HD21 . 19970 1 41 . 1 1 4 4 ASN HD22 H 1 6.077 0.000 . . . . . A 4 ASN HD22 . 19970 1 42 . 1 1 4 4 ASN CA C 13 55.455 0.000 . . . . . A 4 ASN CA . 19970 1 43 . 1 1 4 4 ASN CB C 13 39.211 0.014 . . . . . A 4 ASN CB . 19970 1 44 . 1 1 4 4 ASN N N 15 112.450 0.000 . . . . . A 4 ASN N . 19970 1 45 . 1 1 4 4 ASN ND2 N 15 113.621 0.000 . . . . . A 4 ASN ND2 . 19970 1 46 . 1 1 5 5 LEU H H 1 8.046 0.000 . . . . . A 5 LEU H . 19970 1 47 . 1 1 5 5 LEU HA H 1 4.595 0.000 . . . . . A 5 LEU HA . 19970 1 48 . 1 1 5 5 LEU HB2 H 1 1.781 0.000 . . . . . A 5 LEU HB2 . 19970 1 49 . 1 1 5 5 LEU HB3 H 1 1.637 0.000 . . . . . A 5 LEU HB3 . 19970 1 50 . 1 1 5 5 LEU HG H 1 1.572 0.000 . . . . . A 5 LEU HG . 19970 1 51 . 1 1 5 5 LEU CA C 13 54.292 0.000 . . . . . A 5 LEU CA . 19970 1 52 . 1 1 5 5 LEU CB C 13 43.962 0.000 . . . . . A 5 LEU CB . 19970 1 53 . 1 1 5 5 LEU CG C 13 27.675 0.000 . . . . . A 5 LEU CG . 19970 1 54 . 1 1 5 5 LEU N N 15 115.686 0.000 . . . . . A 5 LEU N . 19970 1 55 . 1 1 6 6 GLY H H 1 7.482 0.000 . . . . . A 6 GLY H . 19970 1 56 . 1 1 6 6 GLY HA2 H 1 3.963 0.000 . . . . . A 6 GLY HA2 . 19970 1 57 . 1 1 6 6 GLY HA3 H 1 3.888 0.000 . . . . . A 6 GLY HA3 . 19970 1 58 . 1 1 6 6 GLY CA C 13 46.268 0.000 . . . . . A 6 GLY CA . 19970 1 59 . 1 1 6 6 GLY N N 15 107.089 0.000 . . . . . A 6 GLY N . 19970 1 60 . 1 1 7 7 ILE H H 1 6.382 0.000 . . . . . A 7 ILE H . 19970 1 61 . 1 1 7 7 ILE HA H 1 4.428 0.000 . . . . . A 7 ILE HA . 19970 1 62 . 1 1 7 7 ILE HB H 1 1.922 0.000 . . . . . A 7 ILE HB . 19970 1 63 . 1 1 7 7 ILE HG12 H 1 1.399 0.000 . . . . . A 7 ILE HG12 . 19970 1 64 . 1 1 7 7 ILE HG13 H 1 0.859 0.000 . . . . . A 7 ILE HG13 . 19970 1 65 . 1 1 7 7 ILE HG21 H 1 0.817 0.000 . . . . . A 7 ILE HG21 . 19970 1 66 . 1 1 7 7 ILE HG22 H 1 0.817 0.000 . . . . . A 7 ILE HG22 . 19970 1 67 . 1 1 7 7 ILE HG23 H 1 0.817 0.000 . . . . . A 7 ILE HG23 . 19970 1 68 . 1 1 7 7 ILE HD11 H 1 0.725 0.000 . . . . . A 7 ILE HD11 . 19970 1 69 . 1 1 7 7 ILE HD12 H 1 0.725 0.000 . . . . . A 7 ILE HD12 . 19970 1 70 . 1 1 7 7 ILE HD13 H 1 0.725 0.000 . . . . . A 7 ILE HD13 . 19970 1 71 . 1 1 7 7 ILE CA C 13 59.747 0.000 . . . . . A 7 ILE CA . 19970 1 72 . 1 1 7 7 ILE CB C 13 39.255 0.000 . . . . . A 7 ILE CB . 19970 1 73 . 1 1 7 7 ILE CG1 C 13 26.290 0.000 . . . . . A 7 ILE CG1 . 19970 1 74 . 1 1 7 7 ILE CG2 C 13 18.486 0.000 . . . . . A 7 ILE CG2 . 19970 1 75 . 1 1 7 7 ILE CD1 C 13 12.560 0.000 . . . . . A 7 ILE CD1 . 19970 1 76 . 1 1 7 7 ILE N N 15 111.337 0.000 . . . . . A 7 ILE N . 19970 1 77 . 1 1 8 8 SER H H 1 8.781 0.000 . . . . . A 8 SER H . 19970 1 78 . 1 1 8 8 SER HA H 1 4.376 0.000 . . . . . A 8 SER HA . 19970 1 79 . 1 1 8 8 SER HB2 H 1 4.368 0.000 . . . . . A 8 SER HB2 . 19970 1 80 . 1 1 8 8 SER HB3 H 1 4.134 0.000 . . . . . A 8 SER HB3 . 19970 1 81 . 1 1 8 8 SER CA C 13 57.769 0.000 . . . . . A 8 SER CA . 19970 1 82 . 1 1 8 8 SER CB C 13 64.667 0.000 . . . . . A 8 SER CB . 19970 1 83 . 1 1 8 8 SER N N 15 118.530 0.000 . . . . . A 8 SER N . 19970 1 84 . 1 1 9 9 SER H H 1 9.035 0.000 . . . . . A 9 SER H . 19970 1 85 . 1 1 9 9 SER HA H 1 4.134 0.000 . . . . . A 9 SER HA . 19970 1 86 . 1 1 9 9 SER HB2 H 1 3.898 0.000 . . . . . A 9 SER HB2 . 19970 1 87 . 1 1 9 9 SER HB3 H 1 3.898 0.000 . . . . . A 9 SER HB3 . 19970 1 88 . 1 1 9 9 SER CA C 13 61.481 0.000 . . . . . A 9 SER CA . 19970 1 89 . 1 1 9 9 SER CB C 13 62.076 0.000 . . . . . A 9 SER CB . 19970 1 90 . 1 1 9 9 SER N N 15 116.970 0.000 . . . . . A 9 SER N . 19970 1 91 . 1 1 10 10 TYR H H 1 7.965 0.000 . . . . . A 10 TYR H . 19970 1 92 . 1 1 10 10 TYR HA H 1 4.224 0.000 . . . . . A 10 TYR HA . 19970 1 93 . 1 1 10 10 TYR HB2 H 1 3.141 0.000 . . . . . A 10 TYR HB2 . 19970 1 94 . 1 1 10 10 TYR HB3 H 1 2.933 0.000 . . . . . A 10 TYR HB3 . 19970 1 95 . 1 1 10 10 TYR CA C 13 60.504 0.000 . . . . . A 10 TYR CA . 19970 1 96 . 1 1 10 10 TYR CB C 13 38.231 0.003 . . . . . A 10 TYR CB . 19970 1 97 . 1 1 10 10 TYR N N 15 121.921 0.000 . . . . . A 10 TYR N . 19970 1 98 . 1 1 11 11 ALA H H 1 7.881 0.000 . . . . . A 11 ALA H . 19970 1 99 . 1 1 11 11 ALA HA H 1 3.795 0.000 . . . . . A 11 ALA HA . 19970 1 100 . 1 1 11 11 ALA HB1 H 1 1.413 0.000 . . . . . A 11 ALA HB1 . 19970 1 101 . 1 1 11 11 ALA HB2 H 1 1.413 0.000 . . . . . A 11 ALA HB2 . 19970 1 102 . 1 1 11 11 ALA HB3 H 1 1.413 0.000 . . . . . A 11 ALA HB3 . 19970 1 103 . 1 1 11 11 ALA CA C 13 54.671 0.000 . . . . . A 11 ALA CA . 19970 1 104 . 1 1 11 11 ALA CB C 13 18.295 0.000 . . . . . A 11 ALA CB . 19970 1 105 . 1 1 11 11 ALA N N 15 123.000 0.000 . . . . . A 11 ALA N . 19970 1 106 . 1 1 12 12 ALA H H 1 8.850 0.000 . . . . . A 12 ALA H . 19970 1 107 . 1 1 12 12 ALA HA H 1 3.742 0.000 . . . . . A 12 ALA HA . 19970 1 108 . 1 1 12 12 ALA HB1 H 1 1.504 0.000 . . . . . A 12 ALA HB1 . 19970 1 109 . 1 1 12 12 ALA HB2 H 1 1.504 0.000 . . . . . A 12 ALA HB2 . 19970 1 110 . 1 1 12 12 ALA HB3 H 1 1.504 0.000 . . . . . A 12 ALA HB3 . 19970 1 111 . 1 1 12 12 ALA CA C 13 55.495 0.000 . . . . . A 12 ALA CA . 19970 1 112 . 1 1 12 12 ALA CB C 13 19.467 0.000 . . . . . A 12 ALA CB . 19970 1 113 . 1 1 12 12 ALA N N 15 118.193 0.000 . . . . . A 12 ALA N . 19970 1 114 . 1 1 13 13 LYS H H 1 7.710 0.000 . . . . . A 13 LYS H . 19970 1 115 . 1 1 13 13 LYS HA H 1 3.818 0.000 . . . . . A 13 LYS HA . 19970 1 116 . 1 1 13 13 LYS HB2 H 1 1.914 0.000 . . . . . A 13 LYS HB2 . 19970 1 117 . 1 1 13 13 LYS HB3 H 1 1.888 0.000 . . . . . A 13 LYS HB3 . 19970 1 118 . 1 1 13 13 LYS HG2 H 1 1.515 0.000 . . . . . A 13 LYS HG2 . 19970 1 119 . 1 1 13 13 LYS HG3 H 1 1.420 0.000 . . . . . A 13 LYS HG3 . 19970 1 120 . 1 1 13 13 LYS HD2 H 1 1.660 0.000 . . . . . A 13 LYS HD2 . 19970 1 121 . 1 1 13 13 LYS HD3 H 1 1.660 0.000 . . . . . A 13 LYS HD3 . 19970 1 122 . 1 1 13 13 LYS HE2 H 1 2.966 0.000 . . . . . A 13 LYS HE2 . 19970 1 123 . 1 1 13 13 LYS HE3 H 1 2.966 0.000 . . . . . A 13 LYS HE3 . 19970 1 124 . 1 1 13 13 LYS CA C 13 59.718 0.000 . . . . . A 13 LYS CA . 19970 1 125 . 1 1 13 13 LYS CB C 13 31.801 0.000 . . . . . A 13 LYS CB . 19970 1 126 . 1 1 13 13 LYS CG C 13 25.176 0.000 . . . . . A 13 LYS CG . 19970 1 127 . 1 1 13 13 LYS CD C 13 28.769 0.000 . . . . . A 13 LYS CD . 19970 1 128 . 1 1 13 13 LYS CE C 13 42.056 0.000 . . . . . A 13 LYS CE . 19970 1 129 . 1 1 13 13 LYS N N 15 117.100 0.000 . . . . . A 13 LYS N . 19970 1 130 . 1 1 14 14 LYS H H 1 7.231 0.000 . . . . . A 14 LYS H . 19970 1 131 . 1 1 14 14 LYS HA H 1 4.072 0.000 . . . . . A 14 LYS HA . 19970 1 132 . 1 1 14 14 LYS HB2 H 1 1.906 0.000 . . . . . A 14 LYS HB2 . 19970 1 133 . 1 1 14 14 LYS HB3 H 1 1.788 0.000 . . . . . A 14 LYS HB3 . 19970 1 134 . 1 1 14 14 LYS HG2 H 1 1.436 0.000 . . . . . A 14 LYS HG2 . 19970 1 135 . 1 1 14 14 LYS HG3 H 1 1.357 0.000 . . . . . A 14 LYS HG3 . 19970 1 136 . 1 1 14 14 LYS HD2 H 1 1.602 0.000 . . . . . A 14 LYS HD2 . 19970 1 137 . 1 1 14 14 LYS HD3 H 1 1.602 0.000 . . . . . A 14 LYS HD3 . 19970 1 138 . 1 1 14 14 LYS HE2 H 1 2.844 0.000 . . . . . A 14 LYS HE2 . 19970 1 139 . 1 1 14 14 LYS HE3 H 1 2.844 0.000 . . . . . A 14 LYS HE3 . 19970 1 140 . 1 1 14 14 LYS CA C 13 58.934 0.000 . . . . . A 14 LYS CA . 19970 1 141 . 1 1 14 14 LYS CB C 13 32.012 0.005 . . . . . A 14 LYS CB . 19970 1 142 . 1 1 14 14 LYS CG C 13 24.820 0.006 . . . . . A 14 LYS CG . 19970 1 143 . 1 1 14 14 LYS CD C 13 28.775 0.000 . . . . . A 14 LYS CD . 19970 1 144 . 1 1 14 14 LYS CE C 13 41.575 0.000 . . . . . A 14 LYS CE . 19970 1 145 . 1 1 14 14 LYS N N 15 118.122 0.000 . . . . . A 14 LYS N . 19970 1 146 . 1 1 15 15 VAL H H 1 8.475 0.000 . . . . . A 15 VAL H . 19970 1 147 . 1 1 15 15 VAL HA H 1 3.511 0.000 . . . . . A 15 VAL HA . 19970 1 148 . 1 1 15 15 VAL HB H 1 2.226 0.000 . . . . . A 15 VAL HB . 19970 1 149 . 1 1 15 15 VAL CA C 13 67.146 0.000 . . . . . A 15 VAL CA . 19970 1 150 . 1 1 15 15 VAL CB C 13 31.031 0.000 . . . . . A 15 VAL CB . 19970 1 151 . 1 1 15 15 VAL N N 15 118.330 0.000 . . . . . A 15 VAL N . 19970 1 152 . 1 1 16 16 ILE H H 1 8.284 0.000 . . . . . A 16 ILE H . 19970 1 153 . 1 1 16 16 ILE HA H 1 3.707 0.000 . . . . . A 16 ILE HA . 19970 1 154 . 1 1 16 16 ILE HB H 1 2.354 0.000 . . . . . A 16 ILE HB . 19970 1 155 . 1 1 16 16 ILE HG12 H 1 2.016 0.000 . . . . . A 16 ILE HG12 . 19970 1 156 . 1 1 16 16 ILE HG13 H 1 1.328 0.000 . . . . . A 16 ILE HG13 . 19970 1 157 . 1 1 16 16 ILE HD11 H 1 0.720 0.000 . . . . . A 16 ILE HD11 . 19970 1 158 . 1 1 16 16 ILE HD12 H 1 0.720 0.000 . . . . . A 16 ILE HD12 . 19970 1 159 . 1 1 16 16 ILE HD13 H 1 0.720 0.000 . . . . . A 16 ILE HD13 . 19970 1 160 . 1 1 16 16 ILE CA C 13 61.958 0.000 . . . . . A 16 ILE CA . 19970 1 161 . 1 1 16 16 ILE CB C 13 34.576 0.000 . . . . . A 16 ILE CB . 19970 1 162 . 1 1 16 16 ILE CG1 C 13 27.194 0.011 . . . . . A 16 ILE CG1 . 19970 1 163 . 1 1 16 16 ILE CD1 C 13 10.767 0.000 . . . . . A 16 ILE CD1 . 19970 1 164 . 1 1 16 16 ILE N N 15 119.959 0.000 . . . . . A 16 ILE N . 19970 1 165 . 1 1 17 17 ASP H H 1 8.182 0.000 . . . . . A 17 ASP H . 19970 1 166 . 1 1 17 17 ASP HA H 1 4.416 0.000 . . . . . A 17 ASP HA . 19970 1 167 . 1 1 17 17 ASP HB2 H 1 2.864 0.000 . . . . . A 17 ASP HB2 . 19970 1 168 . 1 1 17 17 ASP HB3 H 1 2.630 0.000 . . . . . A 17 ASP HB3 . 19970 1 169 . 1 1 17 17 ASP CA C 13 57.616 0.000 . . . . . A 17 ASP CA . 19970 1 170 . 1 1 17 17 ASP CB C 13 39.799 0.000 . . . . . A 17 ASP CB . 19970 1 171 . 1 1 17 17 ASP N N 15 120.393 0.000 . . . . . A 17 ASP N . 19970 1 172 . 1 1 18 18 ILE H H 1 7.852 0.000 . . . . . A 18 ILE H . 19970 1 173 . 1 1 18 18 ILE HA H 1 3.695 0.000 . . . . . A 18 ILE HA . 19970 1 174 . 1 1 18 18 ILE HB H 1 1.950 0.000 . . . . . A 18 ILE HB . 19970 1 175 . 1 1 18 18 ILE HG12 H 1 1.896 0.000 . . . . . A 18 ILE HG12 . 19970 1 176 . 1 1 18 18 ILE HG13 H 1 1.046 0.000 . . . . . A 18 ILE HG13 . 19970 1 177 . 1 1 18 18 ILE CA C 13 65.023 0.000 . . . . . A 18 ILE CA . 19970 1 178 . 1 1 18 18 ILE CB C 13 38.131 0.000 . . . . . A 18 ILE CB . 19970 1 179 . 1 1 18 18 ILE CG1 C 13 29.274 0.000 . . . . . A 18 ILE CG1 . 19970 1 180 . 1 1 18 18 ILE N N 15 120.680 0.000 . . . . . A 18 ILE N . 19970 1 181 . 1 1 19 19 ILE H H 1 8.580 0.000 . . . . . A 19 ILE H . 19970 1 182 . 1 1 19 19 ILE HA H 1 3.582 0.000 . . . . . A 19 ILE HA . 19970 1 183 . 1 1 19 19 ILE HB H 1 1.946 0.000 . . . . . A 19 ILE HB . 19970 1 184 . 1 1 19 19 ILE CA C 13 65.804 0.000 . . . . . A 19 ILE CA . 19970 1 185 . 1 1 19 19 ILE CB C 13 38.225 0.000 . . . . . A 19 ILE CB . 19970 1 186 . 1 1 19 19 ILE N N 15 121.940 0.000 . . . . . A 19 ILE N . 19970 1 187 . 1 1 20 20 ASN H H 1 8.689 0.000 . . . . . A 20 ASN H . 19970 1 188 . 1 1 20 20 ASN HA H 1 4.705 0.000 . . . . . A 20 ASN HA . 19970 1 189 . 1 1 20 20 ASN HB2 H 1 3.006 0.000 . . . . . A 20 ASN HB2 . 19970 1 190 . 1 1 20 20 ASN HB3 H 1 2.896 0.000 . . . . . A 20 ASN HB3 . 19970 1 191 . 1 1 20 20 ASN HD21 H 1 6.367 0.000 . . . . . A 20 ASN HD21 . 19970 1 192 . 1 1 20 20 ASN HD22 H 1 7.798 0.000 . . . . . A 20 ASN HD22 . 19970 1 193 . 1 1 20 20 ASN CA C 13 53.723 0.000 . . . . . A 20 ASN CA . 19970 1 194 . 1 1 20 20 ASN CB C 13 38.362 0.000 . . . . . A 20 ASN CB . 19970 1 195 . 1 1 20 20 ASN N N 15 116.595 0.000 . . . . . A 20 ASN N . 19970 1 196 . 1 1 20 20 ASN ND2 N 15 109.477 0.000 . . . . . A 20 ASN ND2 . 19970 1 197 . 1 1 21 21 THR H H 1 7.729 0.000 . . . . . A 21 THR H . 19970 1 198 . 1 1 21 21 THR HA H 1 4.354 0.000 . . . . . A 21 THR HA . 19970 1 199 . 1 1 21 21 THR HB H 1 4.344 0.000 . . . . . A 21 THR HB . 19970 1 200 . 1 1 21 21 THR HG21 H 1 1.425 0.000 . . . . . A 21 THR HG21 . 19970 1 201 . 1 1 21 21 THR HG22 H 1 1.425 0.000 . . . . . A 21 THR HG22 . 19970 1 202 . 1 1 21 21 THR HG23 H 1 1.425 0.000 . . . . . A 21 THR HG23 . 19970 1 203 . 1 1 21 21 THR CA C 13 62.862 0.000 . . . . . A 21 THR CA . 19970 1 204 . 1 1 21 21 THR CB C 13 68.649 0.000 . . . . . A 21 THR CB . 19970 1 205 . 1 1 21 21 THR CG2 C 13 21.241 0.000 . . . . . A 21 THR CG2 . 19970 1 206 . 1 1 21 21 THR N N 15 109.614 0.000 . . . . . A 21 THR N . 19970 1 207 . 1 1 22 22 GLY H H 1 8.002 0.000 . . . . . A 22 GLY H . 19970 1 208 . 1 1 22 22 GLY HA2 H 1 4.142 0.000 . . . . . A 22 GLY HA2 . 19970 1 209 . 1 1 22 22 GLY HA3 H 1 3.858 0.000 . . . . . A 22 GLY HA3 . 19970 1 210 . 1 1 22 22 GLY CA C 13 45.435 0.000 . . . . . A 22 GLY CA . 19970 1 211 . 1 1 22 22 GLY N N 15 108.106 0.000 . . . . . A 22 GLY N . 19970 1 212 . 1 1 23 23 SER H H 1 7.731 0.000 . . . . . A 23 SER H . 19970 1 213 . 1 1 23 23 SER HA H 1 4.410 0.000 . . . . . A 23 SER HA . 19970 1 214 . 1 1 23 23 SER HB2 H 1 3.882 0.000 . . . . . A 23 SER HB2 . 19970 1 215 . 1 1 23 23 SER HB3 H 1 3.656 0.000 . . . . . A 23 SER HB3 . 19970 1 216 . 1 1 23 23 SER CA C 13 58.798 0.000 . . . . . A 23 SER CA . 19970 1 217 . 1 1 23 23 SER CB C 13 64.226 0.000 . . . . . A 23 SER CB . 19970 1 218 . 1 1 23 23 SER N N 15 114.655 0.000 . . . . . A 23 SER N . 19970 1 219 . 1 1 24 24 ALA H H 1 8.307 0.000 . . . . . A 24 ALA H . 19970 1 220 . 1 1 24 24 ALA HA H 1 4.403 0.000 . . . . . A 24 ALA HA . 19970 1 221 . 1 1 24 24 ALA HB1 H 1 1.552 0.000 . . . . . A 24 ALA HB1 . 19970 1 222 . 1 1 24 24 ALA HB2 H 1 1.552 0.000 . . . . . A 24 ALA HB2 . 19970 1 223 . 1 1 24 24 ALA HB3 H 1 1.552 0.000 . . . . . A 24 ALA HB3 . 19970 1 224 . 1 1 24 24 ALA CA C 13 51.786 0.000 . . . . . A 24 ALA CA . 19970 1 225 . 1 1 24 24 ALA CB C 13 18.838 0.000 . . . . . A 24 ALA CB . 19970 1 226 . 1 1 24 24 ALA N N 15 123.575 0.000 . . . . . A 24 ALA N . 19970 1 227 . 1 1 25 25 VAL H H 1 8.765 0.000 . . . . . A 25 VAL H . 19970 1 228 . 1 1 25 25 VAL HA H 1 3.535 0.000 . . . . . A 25 VAL HA . 19970 1 229 . 1 1 25 25 VAL HB H 1 2.108 0.000 . . . . . A 25 VAL HB . 19970 1 230 . 1 1 25 25 VAL CA C 13 67.541 0.000 . . . . . A 25 VAL CA . 19970 1 231 . 1 1 25 25 VAL CB C 13 31.398 0.000 . . . . . A 25 VAL CB . 19970 1 232 . 1 1 25 25 VAL N N 15 123.752 0.000 . . . . . A 25 VAL N . 19970 1 233 . 1 1 26 26 ALA H H 1 8.878 0.000 . . . . . A 26 ALA H . 19970 1 234 . 1 1 26 26 ALA HA H 1 4.075 0.000 . . . . . A 26 ALA HA . 19970 1 235 . 1 1 26 26 ALA HB1 H 1 1.447 0.000 . . . . . A 26 ALA HB1 . 19970 1 236 . 1 1 26 26 ALA HB2 H 1 1.447 0.000 . . . . . A 26 ALA HB2 . 19970 1 237 . 1 1 26 26 ALA HB3 H 1 1.447 0.000 . . . . . A 26 ALA HB3 . 19970 1 238 . 1 1 26 26 ALA CA C 13 55.434 0.000 . . . . . A 26 ALA CA . 19970 1 239 . 1 1 26 26 ALA CB C 13 17.955 0.000 . . . . . A 26 ALA CB . 19970 1 240 . 1 1 26 26 ALA N N 15 119.677 0.000 . . . . . A 26 ALA N . 19970 1 241 . 1 1 27 27 THR H H 1 7.050 0.000 . . . . . A 27 THR H . 19970 1 242 . 1 1 27 27 THR HA H 1 4.053 0.000 . . . . . A 27 THR HA . 19970 1 243 . 1 1 27 27 THR HB H 1 4.353 0.000 . . . . . A 27 THR HB . 19970 1 244 . 1 1 27 27 THR HG21 H 1 1.306 0.000 . . . . . A 27 THR HG21 . 19970 1 245 . 1 1 27 27 THR HG22 H 1 1.306 0.000 . . . . . A 27 THR HG22 . 19970 1 246 . 1 1 27 27 THR HG23 H 1 1.306 0.000 . . . . . A 27 THR HG23 . 19970 1 247 . 1 1 27 27 THR CA C 13 65.692 0.000 . . . . . A 27 THR CA . 19970 1 248 . 1 1 27 27 THR CB C 13 71.464 0.000 . . . . . A 27 THR CB . 19970 1 249 . 1 1 27 27 THR CG2 C 13 22.035 0.000 . . . . . A 27 THR CG2 . 19970 1 250 . 1 1 27 27 THR N N 15 115.054 0.000 . . . . . A 27 THR N . 19970 1 251 . 1 1 28 28 ILE H H 1 8.104 0.000 . . . . . A 28 ILE H . 19970 1 252 . 1 1 28 28 ILE HA H 1 3.409 0.000 . . . . . A 28 ILE HA . 19970 1 253 . 1 1 28 28 ILE HB H 1 2.107 0.000 . . . . . A 28 ILE HB . 19970 1 254 . 1 1 28 28 ILE CA C 13 65.837 0.000 . . . . . A 28 ILE CA . 19970 1 255 . 1 1 28 28 ILE CB C 13 37.889 0.000 . . . . . A 28 ILE CB . 19970 1 256 . 1 1 28 28 ILE N N 15 121.603 0.000 . . . . . A 28 ILE N . 19970 1 257 . 1 1 29 29 ILE H H 1 8.635 0.000 . . . . . A 29 ILE H . 19970 1 258 . 1 1 29 29 ILE HA H 1 3.499 0.000 . . . . . A 29 ILE HA . 19970 1 259 . 1 1 29 29 ILE HB H 1 1.907 0.000 . . . . . A 29 ILE HB . 19970 1 260 . 1 1 29 29 ILE HG12 H 1 1.703 0.000 . . . . . A 29 ILE HG12 . 19970 1 261 . 1 1 29 29 ILE HG13 H 1 1.068 0.000 . . . . . A 29 ILE HG13 . 19970 1 262 . 1 1 29 29 ILE CA C 13 65.191 0.000 . . . . . A 29 ILE CA . 19970 1 263 . 1 1 29 29 ILE CB C 13 37.279 0.000 . . . . . A 29 ILE CB . 19970 1 264 . 1 1 29 29 ILE CG1 C 13 29.267 0.000 . . . . . A 29 ILE CG1 . 19970 1 265 . 1 1 29 29 ILE N N 15 117.537 0.000 . . . . . A 29 ILE N . 19970 1 266 . 1 1 30 30 ALA H H 1 7.629 0.000 . . . . . A 30 ALA H . 19970 1 267 . 1 1 30 30 ALA HA H 1 4.207 0.000 . . . . . A 30 ALA HA . 19970 1 268 . 1 1 30 30 ALA HB1 H 1 1.585 0.000 . . . . . A 30 ALA HB1 . 19970 1 269 . 1 1 30 30 ALA HB2 H 1 1.585 0.000 . . . . . A 30 ALA HB2 . 19970 1 270 . 1 1 30 30 ALA HB3 H 1 1.585 0.000 . . . . . A 30 ALA HB3 . 19970 1 271 . 1 1 30 30 ALA CA C 13 55.455 0.000 . . . . . A 30 ALA CA . 19970 1 272 . 1 1 30 30 ALA CB C 13 17.955 0.000 . . . . . A 30 ALA CB . 19970 1 273 . 1 1 30 30 ALA N N 15 123.800 0.000 . . . . . A 30 ALA N . 19970 1 274 . 1 1 31 31 LEU H H 1 8.411 0.000 . . . . . A 31 LEU H . 19970 1 275 . 1 1 31 31 LEU HA H 1 4.197 0.000 . . . . . A 31 LEU HA . 19970 1 276 . 1 1 31 31 LEU HB2 H 1 2.038 0.000 . . . . . A 31 LEU HB2 . 19970 1 277 . 1 1 31 31 LEU HB3 H 1 1.421 0.000 . . . . . A 31 LEU HB3 . 19970 1 278 . 1 1 31 31 LEU HG H 1 1.953 0.000 . . . . . A 31 LEU HG . 19970 1 279 . 1 1 31 31 LEU CA C 13 57.767 0.000 . . . . . A 31 LEU CA . 19970 1 280 . 1 1 31 31 LEU CB C 13 42.806 0.000 . . . . . A 31 LEU CB . 19970 1 281 . 1 1 31 31 LEU CG C 13 26.770 0.000 . . . . . A 31 LEU CG . 19970 1 282 . 1 1 31 31 LEU N N 15 113.920 0.000 . . . . . A 31 LEU N . 19970 1 283 . 1 1 32 32 VAL H H 1 8.938 0.000 . . . . . A 32 VAL H . 19970 1 284 . 1 1 32 32 VAL HA H 1 3.853 0.000 . . . . . A 32 VAL HA . 19970 1 285 . 1 1 32 32 VAL HB H 1 2.307 0.000 . . . . . A 32 VAL HB . 19970 1 286 . 1 1 32 32 VAL CA C 13 65.382 0.000 . . . . . A 32 VAL CA . 19970 1 287 . 1 1 32 32 VAL CB C 13 31.002 0.000 . . . . . A 32 VAL CB . 19970 1 288 . 1 1 32 32 VAL N N 15 115.486 0.000 . . . . . A 32 VAL N . 19970 1 289 . 1 1 33 33 THR H H 1 8.104 0.000 . . . . . A 33 THR H . 19970 1 290 . 1 1 33 33 THR HA H 1 3.979 0.000 . . . . . A 33 THR HA . 19970 1 291 . 1 1 33 33 THR HG21 H 1 1.236 0.000 . . . . . A 33 THR HG21 . 19970 1 292 . 1 1 33 33 THR HG22 H 1 1.236 0.000 . . . . . A 33 THR HG22 . 19970 1 293 . 1 1 33 33 THR HG23 H 1 1.236 0.000 . . . . . A 33 THR HG23 . 19970 1 294 . 1 1 33 33 THR CA C 13 66.186 0.000 . . . . . A 33 THR CA . 19970 1 295 . 1 1 33 33 THR CG2 C 13 20.834 0.000 . . . . . A 33 THR CG2 . 19970 1 296 . 1 1 33 33 THR N N 15 118.639 0.000 . . . . . A 33 THR N . 19970 1 297 . 1 1 34 34 ALA H H 1 7.180 0.000 . . . . . A 34 ALA H . 19970 1 298 . 1 1 34 34 ALA HA H 1 4.219 0.000 . . . . . A 34 ALA HA . 19970 1 299 . 1 1 34 34 ALA HB1 H 1 1.533 0.000 . . . . . A 34 ALA HB1 . 19970 1 300 . 1 1 34 34 ALA HB2 H 1 1.533 0.000 . . . . . A 34 ALA HB2 . 19970 1 301 . 1 1 34 34 ALA HB3 H 1 1.533 0.000 . . . . . A 34 ALA HB3 . 19970 1 302 . 1 1 34 34 ALA CA C 13 54.048 0.000 . . . . . A 34 ALA CA . 19970 1 303 . 1 1 34 34 ALA CB C 13 18.409 0.000 . . . . . A 34 ALA CB . 19970 1 304 . 1 1 34 34 ALA N N 15 121.472 0.000 . . . . . A 34 ALA N . 19970 1 305 . 1 1 35 35 VAL H H 1 7.535 0.000 . . . . . A 35 VAL H . 19970 1 306 . 1 1 35 35 VAL HA H 1 4.048 0.000 . . . . . A 35 VAL HA . 19970 1 307 . 1 1 35 35 VAL HB H 1 2.169 0.000 . . . . . A 35 VAL HB . 19970 1 308 . 1 1 35 35 VAL CA C 13 64.188 0.000 . . . . . A 35 VAL CA . 19970 1 309 . 1 1 35 35 VAL CB C 13 33.152 0.000 . . . . . A 35 VAL CB . 19970 1 310 . 1 1 35 35 VAL N N 15 115.952 0.000 . . . . . A 35 VAL N . 19970 1 311 . 1 1 36 36 VAL H H 1 7.930 0.000 . . . . . A 36 VAL H . 19970 1 312 . 1 1 36 36 VAL HA H 1 4.451 0.000 . . . . . A 36 VAL HA . 19970 1 313 . 1 1 36 36 VAL HB H 1 2.369 0.000 . . . . . A 36 VAL HB . 19970 1 314 . 1 1 36 36 VAL CA C 13 61.326 0.000 . . . . . A 36 VAL CA . 19970 1 315 . 1 1 36 36 VAL CB C 13 33.152 0.000 . . . . . A 36 VAL CB . 19970 1 316 . 1 1 36 36 VAL N N 15 111.440 0.000 . . . . . A 36 VAL N . 19970 1 317 . 1 1 37 37 GLY H H 1 7.995 0.000 . . . . . A 37 GLY H . 19970 1 318 . 1 1 37 37 GLY HA2 H 1 4.353 0.000 . . . . . A 37 GLY HA2 . 19970 1 319 . 1 1 37 37 GLY HA3 H 1 4.022 0.000 . . . . . A 37 GLY HA3 . 19970 1 320 . 1 1 37 37 GLY CA C 13 44.316 0.000 . . . . . A 37 GLY CA . 19970 1 321 . 1 1 37 37 GLY N N 15 111.118 0.000 . . . . . A 37 GLY N . 19970 1 322 . 1 1 38 38 GLY H H 1 8.447 0.000 . . . . . A 38 GLY H . 19970 1 323 . 1 1 38 38 GLY HA2 H 1 4.042 0.000 . . . . . A 38 GLY HA2 . 19970 1 324 . 1 1 38 38 GLY HA3 H 1 3.927 0.000 . . . . . A 38 GLY HA3 . 19970 1 325 . 1 1 38 38 GLY CA C 13 45.338 0.000 . . . . . A 38 GLY CA . 19970 1 326 . 1 1 38 38 GLY N N 15 105.459 0.000 . . . . . A 38 GLY N . 19970 1 327 . 1 1 39 39 GLY H H 1 8.530 0.000 . . . . . A 39 GLY H . 19970 1 328 . 1 1 39 39 GLY HA2 H 1 3.932 0.000 . . . . . A 39 GLY HA2 . 19970 1 329 . 1 1 39 39 GLY HA3 H 1 3.814 0.000 . . . . . A 39 GLY HA3 . 19970 1 330 . 1 1 39 39 GLY CA C 13 46.007 0.000 . . . . . A 39 GLY CA . 19970 1 331 . 1 1 39 39 GLY N N 15 107.959 0.000 . . . . . A 39 GLY N . 19970 1 332 . 1 1 40 40 LEU H H 1 7.738 0.000 . . . . . A 40 LEU H . 19970 1 333 . 1 1 40 40 LEU HA H 1 4.389 0.000 . . . . . A 40 LEU HA . 19970 1 334 . 1 1 40 40 LEU HB2 H 1 1.531 0.000 . . . . . A 40 LEU HB2 . 19970 1 335 . 1 1 40 40 LEU HB3 H 1 1.440 0.000 . . . . . A 40 LEU HB3 . 19970 1 336 . 1 1 40 40 LEU HG H 1 1.516 0.000 . . . . . A 40 LEU HG . 19970 1 337 . 1 1 40 40 LEU CA C 13 56.010 0.000 . . . . . A 40 LEU CA . 19970 1 338 . 1 1 40 40 LEU CB C 13 44.462 0.000 . . . . . A 40 LEU CB . 19970 1 339 . 1 1 40 40 LEU CG C 13 25.173 0.000 . . . . . A 40 LEU CG . 19970 1 340 . 1 1 40 40 LEU N N 15 119.985 0.000 . . . . . A 40 LEU N . 19970 1 341 . 1 1 41 41 ILE H H 1 8.400 0.000 . . . . . A 41 ILE H . 19970 1 342 . 1 1 41 41 ILE HA H 1 4.063 0.000 . . . . . A 41 ILE HA . 19970 1 343 . 1 1 41 41 ILE HB H 1 1.995 0.000 . . . . . A 41 ILE HB . 19970 1 344 . 1 1 41 41 ILE CA C 13 60.016 0.000 . . . . . A 41 ILE CA . 19970 1 345 . 1 1 41 41 ILE CB C 13 35.768 0.000 . . . . . A 41 ILE CB . 19970 1 346 . 1 1 41 41 ILE N N 15 116.997 0.000 . . . . . A 41 ILE N . 19970 1 347 . 1 1 42 42 THR H H 1 6.498 0.000 . . . . . A 42 THR H . 19970 1 348 . 1 1 42 42 THR HA H 1 4.561 0.000 . . . . . A 42 THR HA . 19970 1 349 . 1 1 42 42 THR HB H 1 4.669 0.000 . . . . . A 42 THR HB . 19970 1 350 . 1 1 42 42 THR HG21 H 1 1.214 0.000 . . . . . A 42 THR HG21 . 19970 1 351 . 1 1 42 42 THR HG22 H 1 1.214 0.000 . . . . . A 42 THR HG22 . 19970 1 352 . 1 1 42 42 THR HG23 H 1 1.214 0.000 . . . . . A 42 THR HG23 . 19970 1 353 . 1 1 42 42 THR CA C 13 58.981 0.000 . . . . . A 42 THR CA . 19970 1 354 . 1 1 42 42 THR CB C 13 72.090 0.000 . . . . . A 42 THR CB . 19970 1 355 . 1 1 42 42 THR CG2 C 13 21.401 0.000 . . . . . A 42 THR CG2 . 19970 1 356 . 1 1 42 42 THR N N 15 115.020 0.000 . . . . . A 42 THR N . 19970 1 357 . 1 1 43 43 ALA H H 1 9.327 0.000 . . . . . A 43 ALA H . 19970 1 358 . 1 1 43 43 ALA HA H 1 3.855 0.000 . . . . . A 43 ALA HA . 19970 1 359 . 1 1 43 43 ALA HB1 H 1 1.479 0.000 . . . . . A 43 ALA HB1 . 19970 1 360 . 1 1 43 43 ALA HB2 H 1 1.479 0.000 . . . . . A 43 ALA HB2 . 19970 1 361 . 1 1 43 43 ALA HB3 H 1 1.479 0.000 . . . . . A 43 ALA HB3 . 19970 1 362 . 1 1 43 43 ALA CA C 13 55.732 0.000 . . . . . A 43 ALA CA . 19970 1 363 . 1 1 43 43 ALA CB C 13 17.610 0.000 . . . . . A 43 ALA CB . 19970 1 364 . 1 1 43 43 ALA N N 15 122.788 0.000 . . . . . A 43 ALA N . 19970 1 365 . 1 1 44 44 GLY H H 1 8.656 0.000 . . . . . A 44 GLY H . 19970 1 366 . 1 1 44 44 GLY HA2 H 1 3.930 0.000 . . . . . A 44 GLY HA2 . 19970 1 367 . 1 1 44 44 GLY HA3 H 1 3.930 0.000 . . . . . A 44 GLY HA3 . 19970 1 368 . 1 1 44 44 GLY CA C 13 46.739 0.000 . . . . . A 44 GLY CA . 19970 1 369 . 1 1 44 44 GLY N N 15 106.792 0.000 . . . . . A 44 GLY N . 19970 1 370 . 1 1 45 45 ILE H H 1 7.615 0.000 . . . . . A 45 ILE H . 19970 1 371 . 1 1 45 45 ILE HA H 1 4.051 0.000 . . . . . A 45 ILE HA . 19970 1 372 . 1 1 45 45 ILE HB H 1 2.153 0.000 . . . . . A 45 ILE HB . 19970 1 373 . 1 1 45 45 ILE CA C 13 63.635 0.000 . . . . . A 45 ILE CA . 19970 1 374 . 1 1 45 45 ILE CB C 13 36.930 0.000 . . . . . A 45 ILE CB . 19970 1 375 . 1 1 45 45 ILE N N 15 123.559 0.000 . . . . . A 45 ILE N . 19970 1 376 . 1 1 46 46 VAL HA H 1 3.406 0.000 . . . . . A 46 VAL HA . 19970 1 377 . 1 1 46 46 VAL HB H 1 2.311 0.000 . . . . . A 46 VAL HB . 19970 1 378 . 1 1 46 46 VAL CA C 13 67.756 0.000 . . . . . A 46 VAL CA . 19970 1 379 . 1 1 46 46 VAL CB C 13 31.379 0.000 . . . . . A 46 VAL CB . 19970 1 380 . 1 1 47 47 ALA H H 1 7.997 0.000 . . . . . A 47 ALA H . 19970 1 381 . 1 1 47 47 ALA HA H 1 4.056 0.000 . . . . . A 47 ALA HA . 19970 1 382 . 1 1 47 47 ALA HB1 H 1 1.568 0.000 . . . . . A 47 ALA HB1 . 19970 1 383 . 1 1 47 47 ALA HB2 H 1 1.568 0.000 . . . . . A 47 ALA HB2 . 19970 1 384 . 1 1 47 47 ALA HB3 H 1 1.568 0.000 . . . . . A 47 ALA HB3 . 19970 1 385 . 1 1 47 47 ALA CA C 13 55.429 0.000 . . . . . A 47 ALA CA . 19970 1 386 . 1 1 47 47 ALA CB C 13 17.677 0.000 . . . . . A 47 ALA CB . 19970 1 387 . 1 1 47 47 ALA N N 15 120.648 0.000 . . . . . A 47 ALA N . 19970 1 388 . 1 1 48 48 THR H H 1 8.274 0.000 . . . . . A 48 THR H . 19970 1 389 . 1 1 48 48 THR HA H 1 3.761 0.000 . . . . . A 48 THR HA . 19970 1 390 . 1 1 48 48 THR HB H 1 4.100 0.000 . . . . . A 48 THR HB . 19970 1 391 . 1 1 48 48 THR HG21 H 1 0.608 0.000 . . . . . A 48 THR HG21 . 19970 1 392 . 1 1 48 48 THR HG22 H 1 0.608 0.000 . . . . . A 48 THR HG22 . 19970 1 393 . 1 1 48 48 THR HG23 H 1 0.608 0.000 . . . . . A 48 THR HG23 . 19970 1 394 . 1 1 48 48 THR CA C 13 66.722 0.000 . . . . . A 48 THR CA . 19970 1 395 . 1 1 48 48 THR CB C 13 68.288 0.000 . . . . . A 48 THR CB . 19970 1 396 . 1 1 48 48 THR CG2 C 13 21.438 0.000 . . . . . A 48 THR CG2 . 19970 1 397 . 1 1 48 48 THR N N 15 117.929 0.000 . . . . . A 48 THR N . 19970 1 398 . 1 1 49 49 ALA H H 1 9.085 0.000 . . . . . A 49 ALA H . 19970 1 399 . 1 1 49 49 ALA HA H 1 3.700 0.000 . . . . . A 49 ALA HA . 19970 1 400 . 1 1 49 49 ALA HB1 H 1 1.484 0.000 . . . . . A 49 ALA HB1 . 19970 1 401 . 1 1 49 49 ALA HB2 H 1 1.484 0.000 . . . . . A 49 ALA HB2 . 19970 1 402 . 1 1 49 49 ALA HB3 H 1 1.484 0.000 . . . . . A 49 ALA HB3 . 19970 1 403 . 1 1 49 49 ALA CA C 13 55.932 0.000 . . . . . A 49 ALA CA . 19970 1 404 . 1 1 49 49 ALA CB C 13 19.711 0.000 . . . . . A 49 ALA CB . 19970 1 405 . 1 1 49 49 ALA N N 15 123.752 0.000 . . . . . A 49 ALA N . 19970 1 406 . 1 1 50 50 LYS H H 1 8.689 0.000 . . . . . A 50 LYS H . 19970 1 407 . 1 1 50 50 LYS HA H 1 3.867 0.000 . . . . . A 50 LYS HA . 19970 1 408 . 1 1 50 50 LYS HE2 H 1 2.929 0.000 . . . . . A 50 LYS HE2 . 19970 1 409 . 1 1 50 50 LYS HE3 H 1 2.929 0.000 . . . . . A 50 LYS HE3 . 19970 1 410 . 1 1 50 50 LYS CA C 13 60.607 0.000 . . . . . A 50 LYS CA . 19970 1 411 . 1 1 50 50 LYS CE C 13 41.531 0.000 . . . . . A 50 LYS CE . 19970 1 412 . 1 1 50 50 LYS N N 15 117.407 0.000 . . . . . A 50 LYS N . 19970 1 413 . 1 1 51 51 SER H H 1 7.654 0.000 . . . . . A 51 SER H . 19970 1 414 . 1 1 51 51 SER HA H 1 4.206 0.000 . . . . . A 51 SER HA . 19970 1 415 . 1 1 51 51 SER HB2 H 1 3.989 0.000 . . . . . A 51 SER HB2 . 19970 1 416 . 1 1 51 51 SER HB3 H 1 3.989 0.000 . . . . . A 51 SER HB3 . 19970 1 417 . 1 1 51 51 SER CA C 13 61.386 0.000 . . . . . A 51 SER CA . 19970 1 418 . 1 1 51 51 SER CB C 13 62.492 0.000 . . . . . A 51 SER CB . 19970 1 419 . 1 1 51 51 SER N N 15 115.562 0.000 . . . . . A 51 SER N . 19970 1 420 . 1 1 52 52 LEU H H 1 8.205 0.000 . . . . . A 52 LEU H . 19970 1 421 . 1 1 52 52 LEU HA H 1 4.133 0.000 . . . . . A 52 LEU HA . 19970 1 422 . 1 1 52 52 LEU HB2 H 1 2.005 0.000 . . . . . A 52 LEU HB2 . 19970 1 423 . 1 1 52 52 LEU HB3 H 1 1.224 0.000 . . . . . A 52 LEU HB3 . 19970 1 424 . 1 1 52 52 LEU HG H 1 1.658 0.000 . . . . . A 52 LEU HG . 19970 1 425 . 1 1 52 52 LEU HD21 H 1 -0.108 0.000 . . . . . A 52 LEU HD21 . 19970 1 426 . 1 1 52 52 LEU HD22 H 1 -0.108 0.000 . . . . . A 52 LEU HD22 . 19970 1 427 . 1 1 52 52 LEU HD23 H 1 -0.108 0.000 . . . . . A 52 LEU HD23 . 19970 1 428 . 1 1 52 52 LEU CA C 13 57.792 0.000 . . . . . A 52 LEU CA . 19970 1 429 . 1 1 52 52 LEU CB C 13 42.543 0.000 . . . . . A 52 LEU CB . 19970 1 430 . 1 1 52 52 LEU CG C 13 25.522 0.000 . . . . . A 52 LEU CG . 19970 1 431 . 1 1 52 52 LEU CD2 C 13 25.177 0.000 . . . . . A 52 LEU CD2 . 19970 1 432 . 1 1 52 52 LEU N N 15 121.671 0.000 . . . . . A 52 LEU N . 19970 1 433 . 1 1 53 53 ILE H H 1 8.705 0.000 . . . . . A 53 ILE H . 19970 1 434 . 1 1 53 53 ILE HA H 1 3.241 0.000 . . . . . A 53 ILE HA . 19970 1 435 . 1 1 53 53 ILE HB H 1 1.832 0.000 . . . . . A 53 ILE HB . 19970 1 436 . 1 1 53 53 ILE HG12 H 1 1.968 0.000 . . . . . A 53 ILE HG12 . 19970 1 437 . 1 1 53 53 ILE HG13 H 1 0.566 0.000 . . . . . A 53 ILE HG13 . 19970 1 438 . 1 1 53 53 ILE CA C 13 65.908 0.000 . . . . . A 53 ILE CA . 19970 1 439 . 1 1 53 53 ILE CB C 13 38.809 0.000 . . . . . A 53 ILE CB . 19970 1 440 . 1 1 53 53 ILE CG1 C 13 29.877 0.000 . . . . . A 53 ILE CG1 . 19970 1 441 . 1 1 53 53 ILE N N 15 120.254 0.000 . . . . . A 53 ILE N . 19970 1 442 . 1 1 54 54 LYS H H 1 7.326 0.000 . . . . . A 54 LYS H . 19970 1 443 . 1 1 54 54 LYS HA H 1 3.961 0.000 . . . . . A 54 LYS HA . 19970 1 444 . 1 1 54 54 LYS HE2 H 1 2.953 0.000 . . . . . A 54 LYS HE2 . 19970 1 445 . 1 1 54 54 LYS HE3 H 1 2.953 0.000 . . . . . A 54 LYS HE3 . 19970 1 446 . 1 1 54 54 LYS CA C 13 58.798 0.000 . . . . . A 54 LYS CA . 19970 1 447 . 1 1 54 54 LYS CE C 13 41.695 0.000 . . . . . A 54 LYS CE . 19970 1 448 . 1 1 54 54 LYS N N 15 117.733 0.000 . . . . . A 54 LYS N . 19970 1 449 . 1 1 55 55 LYS H H 1 7.691 0.000 . . . . . A 55 LYS H . 19970 1 450 . 1 1 55 55 LYS HA H 1 3.876 0.000 . . . . . A 55 LYS HA . 19970 1 451 . 1 1 55 55 LYS HB2 H 1 1.326 0.000 . . . . . A 55 LYS HB2 . 19970 1 452 . 1 1 55 55 LYS HB3 H 1 0.960 0.000 . . . . . A 55 LYS HB3 . 19970 1 453 . 1 1 55 55 LYS HG2 H 1 1.347 0.000 . . . . . A 55 LYS HG2 . 19970 1 454 . 1 1 55 55 LYS HG3 H 1 0.410 0.000 . . . . . A 55 LYS HG3 . 19970 1 455 . 1 1 55 55 LYS HD2 H 1 1.345 0.000 . . . . . A 55 LYS HD2 . 19970 1 456 . 1 1 55 55 LYS HD3 H 1 1.276 0.000 . . . . . A 55 LYS HD3 . 19970 1 457 . 1 1 55 55 LYS HE2 H 1 2.707 0.000 . . . . . A 55 LYS HE2 . 19970 1 458 . 1 1 55 55 LYS HE3 H 1 2.707 0.000 . . . . . A 55 LYS HE3 . 19970 1 459 . 1 1 55 55 LYS CA C 13 58.747 0.000 . . . . . A 55 LYS CA . 19970 1 460 . 1 1 55 55 LYS CB C 13 33.919 0.000 . . . . . A 55 LYS CB . 19970 1 461 . 1 1 55 55 LYS CG C 13 24.783 0.000 . . . . . A 55 LYS CG . 19970 1 462 . 1 1 55 55 LYS CD C 13 29.057 0.000 . . . . . A 55 LYS CD . 19970 1 463 . 1 1 55 55 LYS CE C 13 41.575 0.000 . . . . . A 55 LYS CE . 19970 1 464 . 1 1 55 55 LYS N N 15 116.446 0.000 . . . . . A 55 LYS N . 19970 1 465 . 1 1 56 56 TYR H H 1 8.406 0.000 . . . . . A 56 TYR H . 19970 1 466 . 1 1 56 56 TYR HA H 1 4.696 0.000 . . . . . A 56 TYR HA . 19970 1 467 . 1 1 56 56 TYR HB2 H 1 2.737 0.000 . . . . . A 56 TYR HB2 . 19970 1 468 . 1 1 56 56 TYR HB3 H 1 2.331 0.000 . . . . . A 56 TYR HB3 . 19970 1 469 . 1 1 56 56 TYR CA C 13 57.205 0.000 . . . . . A 56 TYR CA . 19970 1 470 . 1 1 56 56 TYR CB C 13 42.693 0.000 . . . . . A 56 TYR CB . 19970 1 471 . 1 1 56 56 TYR N N 15 116.974 0.000 . . . . . A 56 TYR N . 19970 1 472 . 1 1 57 57 GLY HA3 H 1 4.138 0.000 . . . . . A 57 GLY HA3 . 19970 1 473 . 1 1 57 57 GLY CA C 13 44.246 0.000 . . . . . A 57 GLY CA . 19970 1 474 . 1 1 58 58 ALA H H 1 8.783 0.000 . . . . . A 58 ALA H . 19970 1 475 . 1 1 58 58 ALA HA H 1 3.975 0.000 . . . . . A 58 ALA HA . 19970 1 476 . 1 1 58 58 ALA HB1 H 1 1.488 0.000 . . . . . A 58 ALA HB1 . 19970 1 477 . 1 1 58 58 ALA HB2 H 1 1.488 0.000 . . . . . A 58 ALA HB2 . 19970 1 478 . 1 1 58 58 ALA HB3 H 1 1.488 0.000 . . . . . A 58 ALA HB3 . 19970 1 479 . 1 1 58 58 ALA CA C 13 55.606 0.000 . . . . . A 58 ALA CA . 19970 1 480 . 1 1 58 58 ALA CB C 13 18.646 0.000 . . . . . A 58 ALA CB . 19970 1 481 . 1 1 58 58 ALA N N 15 121.203 0.000 . . . . . A 58 ALA N . 19970 1 482 . 1 1 59 59 LYS H H 1 8.501 0.000 . . . . . A 59 LYS H . 19970 1 483 . 1 1 59 59 LYS HA H 1 4.078 0.000 . . . . . A 59 LYS HA . 19970 1 484 . 1 1 59 59 LYS HB2 H 1 1.926 0.000 . . . . . A 59 LYS HB2 . 19970 1 485 . 1 1 59 59 LYS HB3 H 1 1.888 0.000 . . . . . A 59 LYS HB3 . 19970 1 486 . 1 1 59 59 LYS HG2 H 1 1.602 0.000 . . . . . A 59 LYS HG2 . 19970 1 487 . 1 1 59 59 LYS HG3 H 1 1.430 0.000 . . . . . A 59 LYS HG3 . 19970 1 488 . 1 1 59 59 LYS HD2 H 1 1.749 0.000 . . . . . A 59 LYS HD2 . 19970 1 489 . 1 1 59 59 LYS HD3 H 1 1.749 0.000 . . . . . A 59 LYS HD3 . 19970 1 490 . 1 1 59 59 LYS HE2 H 1 3.027 0.000 . . . . . A 59 LYS HE2 . 19970 1 491 . 1 1 59 59 LYS HE3 H 1 3.027 0.000 . . . . . A 59 LYS HE3 . 19970 1 492 . 1 1 59 59 LYS CA C 13 60.120 0.000 . . . . . A 59 LYS CA . 19970 1 493 . 1 1 59 59 LYS CB C 13 32.627 0.000 . . . . . A 59 LYS CB . 19970 1 494 . 1 1 59 59 LYS CG C 13 25.276 0.000 . . . . . A 59 LYS CG . 19970 1 495 . 1 1 59 59 LYS CD C 13 29.198 0.000 . . . . . A 59 LYS CD . 19970 1 496 . 1 1 59 59 LYS CE C 13 41.752 0.000 . . . . . A 59 LYS CE . 19970 1 497 . 1 1 59 59 LYS N N 15 119.844 0.000 . . . . . A 59 LYS N . 19970 1 498 . 1 1 60 60 TYR H H 1 8.460 0.000 . . . . . A 60 TYR H . 19970 1 499 . 1 1 60 60 TYR HA H 1 4.082 0.000 . . . . . A 60 TYR HA . 19970 1 500 . 1 1 60 60 TYR HB2 H 1 2.996 0.000 . . . . . A 60 TYR HB2 . 19970 1 501 . 1 1 60 60 TYR HB3 H 1 2.924 0.000 . . . . . A 60 TYR HB3 . 19970 1 502 . 1 1 60 60 TYR CA C 13 60.896 0.000 . . . . . A 60 TYR CA . 19970 1 503 . 1 1 60 60 TYR CB C 13 38.927 0.000 . . . . . A 60 TYR CB . 19970 1 504 . 1 1 60 60 TYR N N 15 122.422 0.000 . . . . . A 60 TYR N . 19970 1 505 . 1 1 61 61 ALA HB1 H 1 1.495 0.000 . . . . . A 61 ALA HB1 . 19970 1 506 . 1 1 61 61 ALA HB2 H 1 1.495 0.000 . . . . . A 61 ALA HB2 . 19970 1 507 . 1 1 61 61 ALA HB3 H 1 1.495 0.000 . . . . . A 61 ALA HB3 . 19970 1 508 . 1 1 61 61 ALA CB C 13 19.615 0.000 . . . . . A 61 ALA CB . 19970 1 509 . 1 1 62 62 ALA HA H 1 3.970 0.000 . . . . . A 62 ALA HA . 19970 1 510 . 1 1 62 62 ALA HB1 H 1 1.468 0.000 . . . . . A 62 ALA HB1 . 19970 1 511 . 1 1 62 62 ALA HB2 H 1 1.468 0.000 . . . . . A 62 ALA HB2 . 19970 1 512 . 1 1 62 62 ALA HB3 H 1 1.468 0.000 . . . . . A 62 ALA HB3 . 19970 1 513 . 1 1 62 62 ALA CA C 13 55.606 0.000 . . . . . A 62 ALA CA . 19970 1 514 . 1 1 62 62 ALA CB C 13 17.374 0.000 . . . . . A 62 ALA CB . 19970 1 515 . 1 1 63 63 ALA H H 1 7.744 0.000 . . . . . A 63 ALA H . 19970 1 516 . 1 1 63 63 ALA HA H 1 4.092 0.000 . . . . . A 63 ALA HA . 19970 1 517 . 1 1 63 63 ALA HB1 H 1 1.388 0.000 . . . . . A 63 ALA HB1 . 19970 1 518 . 1 1 63 63 ALA HB2 H 1 1.388 0.000 . . . . . A 63 ALA HB2 . 19970 1 519 . 1 1 63 63 ALA HB3 H 1 1.388 0.000 . . . . . A 63 ALA HB3 . 19970 1 520 . 1 1 63 63 ALA CA C 13 54.806 0.000 . . . . . A 63 ALA CA . 19970 1 521 . 1 1 63 63 ALA CB C 13 17.128 0.000 . . . . . A 63 ALA CB . 19970 1 522 . 1 1 63 63 ALA N N 15 121.208 0.000 . . . . . A 63 ALA N . 19970 1 523 . 1 1 64 64 TRP H H 1 8.415 0.000 . . . . . A 64 TRP H . 19970 1 524 . 1 1 64 64 TRP HA H 1 3.989 0.000 . . . . . A 64 TRP HA . 19970 1 525 . 1 1 64 64 TRP HB2 H 1 3.584 0.000 . . . . . A 64 TRP HB2 . 19970 1 526 . 1 1 64 64 TRP HB3 H 1 2.888 0.000 . . . . . A 64 TRP HB3 . 19970 1 527 . 1 1 64 64 TRP HZ2 H 1 7.425 0.000 . . . . . A 64 TRP HZ2 . 19970 1 528 . 1 1 64 64 TRP CA C 13 61.889 0.000 . . . . . A 64 TRP CA . 19970 1 529 . 1 1 64 64 TRP CB C 13 28.639 0.000 . . . . . A 64 TRP CB . 19970 1 530 . 1 1 64 64 TRP CZ2 C 13 14.923 0.000 . . . . . A 64 TRP CZ2 . 19970 1 531 . 1 1 64 64 TRP N N 15 119.465 0.000 . . . . . A 64 TRP N . 19970 1 stop_ save_