data_30905 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30905 _Entry.Title ; Rules for designing protein fold switches and their implications for the folding code ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-05 _Entry.Accession_date 2021-05-05 _Entry.Last_release_date 2021-05-13 _Entry.Original_release_date 2021-05-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 Y. He Y. . . . 30905 2 Y. Chen Y. . . . 30905 3 B. Ruan B. . . . 30905 4 J. Choi J. . . . 30905 5 Y. Chen Y. . . . 30905 6 D. Motabar D. . . . 30905 7 T. Solomon T. . . . 30905 8 R. Simmerman R. . . . 30905 9 T. Kauffman T. . . . 30905 10 T. Gallagher T. . . . 30905 11 P. Bryan P. . . . 30905 12 J. Orban J. . . . 30905 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 30905 design . 30905 'fold evolution' . 30905 'metamorphic proteins' . 30905 'protein fold switching' . 30905 'structural biology' . 30905 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30905 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 208 30905 '15N chemical shifts' 77 30905 '1H chemical shifts' 128 30905 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-02-20 2021-05-05 update BMRB 'update entry citation' 30905 1 . . 2022-05-09 2021-05-05 original author 'original release' 30905 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7MQ4 'BMRB Entry Tracking System' 30905 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30905 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36702827 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Design and characterization of a protein fold switching network ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 431 _Citation.Page_last 431 _Citation.Year 2023 _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 Biao Ruan . . . . 30905 1 2 Yanan He . . . . 30905 1 3 Yingwei Chen . . . . 30905 1 4 'Eun Jung' Choi . . . . 30905 1 5 Yihong Chen . . . . 30905 1 6 Dana Motabar . . . . 30905 1 7 Tsega Solomon . . . . 30905 1 8 Richard Simmerman . . . . 30905 1 9 Thomas Kauffman . . . . 30905 1 10 'D. Travis' Gallagher . . . . 30905 1 11 John Orban . . . . 30905 1 12 'Philip N.' Bryan . . . . 30905 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30905 _Assembly.ID 1 _Assembly.Name Sb1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30905 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30905 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SAGIATFKLVLNGKTLKGET TTEAVDAATALKNFGAYAQD VGVDGAWTYDDATKTFTVGE RLIFKVKMPEDRMNDLARQL RQRDNVSRVEVTRYK ; _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 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10560.923 _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 . SER . 30905 1 2 . ALA . 30905 1 3 . GLY . 30905 1 4 . ILE . 30905 1 5 . ALA . 30905 1 6 . THR . 30905 1 7 . PHE . 30905 1 8 . LYS . 30905 1 9 . LEU . 30905 1 10 . VAL . 30905 1 11 . LEU . 30905 1 12 . ASN . 30905 1 13 . GLY . 30905 1 14 . LYS . 30905 1 15 . THR . 30905 1 16 . LEU . 30905 1 17 . LYS . 30905 1 18 . GLY . 30905 1 19 . GLU . 30905 1 20 . THR . 30905 1 21 . THR . 30905 1 22 . THR . 30905 1 23 . GLU . 30905 1 24 . ALA . 30905 1 25 . VAL . 30905 1 26 . ASP . 30905 1 27 . ALA . 30905 1 28 . ALA . 30905 1 29 . THR . 30905 1 30 . ALA . 30905 1 31 . LEU . 30905 1 32 . LYS . 30905 1 33 . ASN . 30905 1 34 . PHE . 30905 1 35 . GLY . 30905 1 36 . ALA . 30905 1 37 . TYR . 30905 1 38 . ALA . 30905 1 39 . GLN . 30905 1 40 . ASP . 30905 1 41 . VAL . 30905 1 42 . GLY . 30905 1 43 . VAL . 30905 1 44 . ASP . 30905 1 45 . GLY . 30905 1 46 . ALA . 30905 1 47 . TRP . 30905 1 48 . THR . 30905 1 49 . TYR . 30905 1 50 . ASP . 30905 1 51 . ASP . 30905 1 52 . ALA . 30905 1 53 . THR . 30905 1 54 . LYS . 30905 1 55 . THR . 30905 1 56 . PHE . 30905 1 57 . THR . 30905 1 58 . VAL . 30905 1 59 . GLY . 30905 1 60 . GLU . 30905 1 61 . ARG . 30905 1 62 . LEU . 30905 1 63 . ILE . 30905 1 64 . PHE . 30905 1 65 . LYS . 30905 1 66 . VAL . 30905 1 67 . LYS . 30905 1 68 . MET . 30905 1 69 . PRO . 30905 1 70 . GLU . 30905 1 71 . ASP . 30905 1 72 . ARG . 30905 1 73 . MET . 30905 1 74 . ASN . 30905 1 75 . ASP . 30905 1 76 . LEU . 30905 1 77 . ALA . 30905 1 78 . ARG . 30905 1 79 . GLN . 30905 1 80 . LEU . 30905 1 81 . ARG . 30905 1 82 . GLN . 30905 1 83 . ARG . 30905 1 84 . ASP . 30905 1 85 . ASN . 30905 1 86 . VAL . 30905 1 87 . SER . 30905 1 88 . ARG . 30905 1 89 . VAL . 30905 1 90 . GLU . 30905 1 91 . VAL . 30905 1 92 . THR . 30905 1 93 . ARG . 30905 1 94 . TYR . 30905 1 95 . LYS . 30905 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 . SER 1 1 30905 1 . ALA 2 2 30905 1 . GLY 3 3 30905 1 . ILE 4 4 30905 1 . ALA 5 5 30905 1 . THR 6 6 30905 1 . PHE 7 7 30905 1 . LYS 8 8 30905 1 . LEU 9 9 30905 1 . VAL 10 10 30905 1 . LEU 11 11 30905 1 . ASN 12 12 30905 1 . GLY 13 13 30905 1 . LYS 14 14 30905 1 . THR 15 15 30905 1 . LEU 16 16 30905 1 . LYS 17 17 30905 1 . GLY 18 18 30905 1 . GLU 19 19 30905 1 . THR 20 20 30905 1 . THR 21 21 30905 1 . THR 22 22 30905 1 . GLU 23 23 30905 1 . ALA 24 24 30905 1 . VAL 25 25 30905 1 . ASP 26 26 30905 1 . ALA 27 27 30905 1 . ALA 28 28 30905 1 . THR 29 29 30905 1 . ALA 30 30 30905 1 . LEU 31 31 30905 1 . LYS 32 32 30905 1 . ASN 33 33 30905 1 . PHE 34 34 30905 1 . GLY 35 35 30905 1 . ALA 36 36 30905 1 . TYR 37 37 30905 1 . ALA 38 38 30905 1 . GLN 39 39 30905 1 . ASP 40 40 30905 1 . VAL 41 41 30905 1 . GLY 42 42 30905 1 . VAL 43 43 30905 1 . ASP 44 44 30905 1 . GLY 45 45 30905 1 . ALA 46 46 30905 1 . TRP 47 47 30905 1 . THR 48 48 30905 1 . TYR 49 49 30905 1 . ASP 50 50 30905 1 . ASP 51 51 30905 1 . ALA 52 52 30905 1 . THR 53 53 30905 1 . LYS 54 54 30905 1 . THR 55 55 30905 1 . PHE 56 56 30905 1 . THR 57 57 30905 1 . VAL 58 58 30905 1 . GLY 59 59 30905 1 . GLU 60 60 30905 1 . ARG 61 61 30905 1 . LEU 62 62 30905 1 . ILE 63 63 30905 1 . PHE 64 64 30905 1 . LYS 65 65 30905 1 . VAL 66 66 30905 1 . LYS 67 67 30905 1 . MET 68 68 30905 1 . PRO 69 69 30905 1 . GLU 70 70 30905 1 . ASP 71 71 30905 1 . ARG 72 72 30905 1 . MET 73 73 30905 1 . ASN 74 74 30905 1 . ASP 75 75 30905 1 . LEU 76 76 30905 1 . ALA 77 77 30905 1 . ARG 78 78 30905 1 . GLN 79 79 30905 1 . LEU 80 80 30905 1 . ARG 81 81 30905 1 . GLN 82 82 30905 1 . ARG 83 83 30905 1 . ASP 84 84 30905 1 . ASN 85 85 30905 1 . VAL 86 86 30905 1 . SER 87 87 30905 1 . ARG 88 88 30905 1 . VAL 89 89 30905 1 . GLU 90 90 30905 1 . VAL 91 91 30905 1 . THR 92 92 30905 1 . ARG 93 93 30905 1 . TYR 94 94 30905 1 . LYS 95 95 30905 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 30905 _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 . 274 organism . 'Thermus thermophilus' 'Thermus thermophilus' . . Bacteria . Thermus thermophilus . . . . . . . . . . . . . 30905 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 30905 _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 BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 30905 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30905 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-13C; U-15N] Sb1, 100 mM potassium phosphate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Sb1 '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 0.3 . . mM . . . . 30905 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 30905 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 30905 _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' 100 . mM 30905 1 pH 7.0 . pH 30905 1 pressure 1 . atm 30905 1 temperature 283 . K 30905 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30905 _Software.ID 1 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30905 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30905 1 'structure calculation' . 30905 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30905 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . . 30905 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30905 2 'peak picking' . 30905 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30905 _Software.ID 3 _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' . . 30905 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30905 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30905 _Software.ID 4 _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' . . 30905 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30905 4 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 30905 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30905 _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 AVANCE . 600 . . . 30905 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 30905 _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 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30905 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30905 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30905 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30905 1 5 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30905 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30905 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30905 1 H 2 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 1.0 . . . . . 30905 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30905 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30905 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30905 1 2 '3D HNCACB' . . . 30905 1 3 '3D CBCA(CO)NH' . . . 30905 1 4 '3D HNCO' . . . 30905 1 5 '3D HNHA' . . . 30905 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 2 2 ALA C C 13 177.911 0.02 . 1 . . . . A 2 ALA C . 30905 1 2 . 1 . 1 2 2 ALA CA C 13 52.738 0 . 1 . . . . A 2 ALA CA . 30905 1 3 . 1 . 1 2 2 ALA CB C 13 19.082 0 . 1 . . . . A 2 ALA CB . 30905 1 4 . 1 . 1 3 3 GLY H H 1 8.549 0.001 . 1 . . . . A 3 GLY H . 30905 1 5 . 1 . 1 3 3 GLY HA2 H 1 3.935 0 . 1 . . . . A 3 GLY HA2 . 30905 1 6 . 1 . 1 3 3 GLY HA3 H 1 3.935 0 . 1 . . . . A 3 GLY HA3 . 30905 1 7 . 1 . 1 3 3 GLY C C 13 173.228 0.029 . 1 . . . . A 3 GLY C . 30905 1 8 . 1 . 1 3 3 GLY CA C 13 45.046 0.04 . 1 . . . . A 3 GLY CA . 30905 1 9 . 1 . 1 3 3 GLY N N 15 108.936 0 . 1 . . . . A 3 GLY N . 30905 1 10 . 1 . 1 4 4 ILE H H 1 7.908 0.005 . 1 . . . . A 4 ILE H . 30905 1 11 . 1 . 1 4 4 ILE HA H 1 4.092 0 . 1 . . . . A 4 ILE HA . 30905 1 12 . 1 . 1 4 4 ILE C C 13 174.646 0.009 . 1 . . . . A 4 ILE C . 30905 1 13 . 1 . 1 4 4 ILE CA C 13 60.829 0.043 . 1 . . . . A 4 ILE CA . 30905 1 14 . 1 . 1 4 4 ILE CB C 13 39.391 0.124 . 1 . . . . A 4 ILE CB . 30905 1 15 . 1 . 1 4 4 ILE N N 15 119.312 0.027 . 1 . . . . A 4 ILE N . 30905 1 16 . 1 . 1 5 5 ALA H H 1 8.404 0.001 . 1 . . . . A 5 ALA H . 30905 1 17 . 1 . 1 5 5 ALA HA H 1 4.618 0 . 1 . . . . A 5 ALA HA . 30905 1 18 . 1 . 1 5 5 ALA C C 13 175.111 0.024 . 1 . . . . A 5 ALA C . 30905 1 19 . 1 . 1 5 5 ALA CA C 13 51.008 0.04 . 1 . . . . A 5 ALA CA . 30905 1 20 . 1 . 1 5 5 ALA CB C 13 21.601 0.031 . 1 . . . . A 5 ALA CB . 30905 1 21 . 1 . 1 5 5 ALA N N 15 128.931 0 . 1 . . . . A 5 ALA N . 30905 1 22 . 1 . 1 6 6 THR H H 1 8.075 0.003 . 1 . . . . A 6 THR H . 30905 1 23 . 1 . 1 6 6 THR HA H 1 4.945 0 . 1 . . . . A 6 THR HA . 30905 1 24 . 1 . 1 6 6 THR C C 13 174.388 0.008 . 1 . . . . A 6 THR C . 30905 1 25 . 1 . 1 6 6 THR CA C 13 62.621 0.152 . 1 . . . . A 6 THR CA . 30905 1 26 . 1 . 1 6 6 THR CB C 13 69.662 0.011 . 1 . . . . A 6 THR CB . 30905 1 27 . 1 . 1 6 6 THR N N 15 115.082 0 . 1 . . . . A 6 THR N . 30905 1 28 . 1 . 1 7 7 PHE H H 1 9.405 0.002 . 1 . . . . A 7 PHE H . 30905 1 29 . 1 . 1 7 7 PHE HA H 1 5.273 0 . 1 . . . . A 7 PHE HA . 30905 1 30 . 1 . 1 7 7 PHE CA C 13 56.601 0 . 1 . . . . A 7 PHE CA . 30905 1 31 . 1 . 1 7 7 PHE CB C 13 43.598 0 . 1 . . . . A 7 PHE CB . 30905 1 32 . 1 . 1 7 7 PHE N N 15 126.093 0 . 1 . . . . A 7 PHE N . 30905 1 33 . 1 . 1 8 8 LYS H H 1 8.549 0.001 . 1 . . . . A 8 LYS H . 30905 1 34 . 1 . 1 8 8 LYS N N 15 108.936 0 . 1 . . . . A 8 LYS N . 30905 1 35 . 1 . 1 9 9 LEU H H 1 8.668 0.001 . 1 . . . . A 9 LEU H . 30905 1 36 . 1 . 1 9 9 LEU N N 15 126.493 0 . 1 . . . . A 9 LEU N . 30905 1 37 . 1 . 1 10 10 VAL H H 1 8.549 0.001 . 1 . . . . A 10 VAL H . 30905 1 38 . 1 . 1 10 10 VAL N N 15 108.936 0 . 1 . . . . A 10 VAL N . 30905 1 39 . 1 . 1 11 11 LEU C C 13 175.57 0 . 1 . . . . A 11 LEU C . 30905 1 40 . 1 . 1 11 11 LEU CA C 13 54.568 0 . 1 . . . . A 11 LEU CA . 30905 1 41 . 1 . 1 11 11 LEU CB C 13 42.223 0 . 1 . . . . A 11 LEU CB . 30905 1 42 . 1 . 1 12 12 ASN H H 1 8.918 0.002 . 1 . . . . A 12 ASN H . 30905 1 43 . 1 . 1 12 12 ASN HA H 1 5.226 0 . 1 . . . . A 12 ASN HA . 30905 1 44 . 1 . 1 12 12 ASN C C 13 175.256 0.03 . 1 . . . . A 12 ASN C . 30905 1 45 . 1 . 1 12 12 ASN CA C 13 51.313 0.218 . 1 . . . . A 12 ASN CA . 30905 1 46 . 1 . 1 12 12 ASN CB C 13 39.108 0.124 . 1 . . . . A 12 ASN CB . 30905 1 47 . 1 . 1 12 12 ASN N N 15 124.937 0 . 1 . . . . A 12 ASN N . 30905 1 48 . 1 . 1 13 13 GLY H H 1 8.042 0.001 . 1 . . . . A 13 GLY H . 30905 1 49 . 1 . 1 13 13 GLY HA2 H 1 4.279 0 . 1 . . . . A 13 GLY HA2 . 30905 1 50 . 1 . 1 13 13 GLY HA3 H 1 4.279 0 . 1 . . . . A 13 GLY HA3 . 30905 1 51 . 1 . 1 13 13 GLY C C 13 173.522 0.013 . 1 . . . . A 13 GLY C . 30905 1 52 . 1 . 1 13 13 GLY CA C 13 45 0.054 . 1 . . . . A 13 GLY CA . 30905 1 53 . 1 . 1 13 13 GLY N N 15 108.856 0 . 1 . . . . A 13 GLY N . 30905 1 54 . 1 . 1 14 14 LYS H H 1 8.814 0.004 . 1 . . . . A 14 LYS H . 30905 1 55 . 1 . 1 14 14 LYS HA H 1 4.162 0 . 1 . . . . A 14 LYS HA . 30905 1 56 . 1 . 1 14 14 LYS C C 13 178.356 0.019 . 1 . . . . A 14 LYS C . 30905 1 57 . 1 . 1 14 14 LYS CA C 13 59.27 0.133 . 1 . . . . A 14 LYS CA . 30905 1 58 . 1 . 1 14 14 LYS CB C 13 32.537 0.031 . 1 . . . . A 14 LYS CB . 30905 1 59 . 1 . 1 14 14 LYS N N 15 120.682 0.042 . 1 . . . . A 14 LYS N . 30905 1 60 . 1 . 1 15 15 THR H H 1 8.577 0.001 . 1 . . . . A 15 THR H . 30905 1 61 . 1 . 1 15 15 THR C C 13 176.353 0 . 1 . . . . A 15 THR C . 30905 1 62 . 1 . 1 15 15 THR CA C 13 62.109 0.265 . 1 . . . . A 15 THR CA . 30905 1 63 . 1 . 1 15 15 THR CB C 13 69.948 0.077 . 1 . . . . A 15 THR CB . 30905 1 64 . 1 . 1 15 15 THR N N 15 107.82 0 . 1 . . . . A 15 THR N . 30905 1 65 . 1 . 1 16 16 LEU H H 1 7.354 0.004 . 1 . . . . A 16 LEU H . 30905 1 66 . 1 . 1 16 16 LEU C C 13 173.619 0 . 1 . . . . A 16 LEU C . 30905 1 67 . 1 . 1 16 16 LEU CA C 13 54.975 0.03 . 1 . . . . A 16 LEU CA . 30905 1 68 . 1 . 1 16 16 LEU CB C 13 42.958 0.359 . 1 . . . . A 16 LEU CB . 30905 1 69 . 1 . 1 16 16 LEU N N 15 124.739 0.046 . 1 . . . . A 16 LEU N . 30905 1 70 . 1 . 1 17 17 LYS H H 1 7.93 0.001 . 1 . . . . A 17 LYS H . 30905 1 71 . 1 . 1 17 17 LYS HA H 1 4.045 0 . 1 . . . . A 17 LYS HA . 30905 1 72 . 1 . 1 17 17 LYS C C 13 176.341 0 . 1 . . . . A 17 LYS C . 30905 1 73 . 1 . 1 17 17 LYS CA C 13 54.193 0 . 1 . . . . A 17 LYS CA . 30905 1 74 . 1 . 1 17 17 LYS CB C 13 34.807 0 . 1 . . . . A 17 LYS CB . 30905 1 75 . 1 . 1 17 17 LYS N N 15 120.643 0 . 1 . . . . A 17 LYS N . 30905 1 76 . 1 . 1 18 18 GLY H H 1 8.404 0.003 . 1 . . . . A 18 GLY H . 30905 1 77 . 1 . 1 18 18 GLY HA2 H 1 4.174 0 . 1 . . . . A 18 GLY HA2 . 30905 1 78 . 1 . 1 18 18 GLY HA3 H 1 4.174 0 . 1 . . . . A 18 GLY HA3 . 30905 1 79 . 1 . 1 18 18 GLY C C 13 171.475 0.032 . 1 . . . . A 18 GLY C . 30905 1 80 . 1 . 1 18 18 GLY CA C 13 45.258 0.063 . 1 . . . . A 18 GLY CA . 30905 1 81 . 1 . 1 18 18 GLY N N 15 109.693 0 . 1 . . . . A 18 GLY N . 30905 1 82 . 1 . 1 19 19 GLU H H 1 8.454 0.001 . 1 . . . . A 19 GLU H . 30905 1 83 . 1 . 1 19 19 GLU HA H 1 4.396 0 . 1 . . . . A 19 GLU HA . 30905 1 84 . 1 . 1 19 19 GLU C C 13 175.229 0.013 . 1 . . . . A 19 GLU C . 30905 1 85 . 1 . 1 19 19 GLU CA C 13 55.022 0.03 . 1 . . . . A 19 GLU CA . 30905 1 86 . 1 . 1 19 19 GLU CB C 13 33.593 0.087 . 1 . . . . A 19 GLU CB . 30905 1 87 . 1 . 1 19 19 GLU N N 15 118.838 0 . 1 . . . . A 19 GLU N . 30905 1 88 . 1 . 1 20 20 THR H H 1 8.798 0.003 . 1 . . . . A 20 THR H . 30905 1 89 . 1 . 1 20 20 THR HA H 1 5.518 0 . 1 . . . . A 20 THR HA . 30905 1 90 . 1 . 1 20 20 THR C C 13 172.46 0 . 1 . . . . A 20 THR C . 30905 1 91 . 1 . 1 20 20 THR CA C 13 60.417 0.08 . 1 . . . . A 20 THR CA . 30905 1 92 . 1 . 1 20 20 THR CB C 13 69.62 0.063 . 1 . . . . A 20 THR CB . 30905 1 93 . 1 . 1 20 20 THR N N 15 116.232 0 . 1 . . . . A 20 THR N . 30905 1 94 . 1 . 1 21 21 THR H H 1 8.153 0.002 . 1 . . . . A 21 THR H . 30905 1 95 . 1 . 1 21 21 THR HA H 1 5.822 0 . 1 . . . . A 21 THR HA . 30905 1 96 . 1 . 1 21 21 THR C C 13 174.046 0.027 . 1 . . . . A 21 THR C . 30905 1 97 . 1 . 1 21 21 THR CA C 13 60.044 0.016 . 1 . . . . A 21 THR CA . 30905 1 98 . 1 . 1 21 21 THR CB C 13 73.398 0.007 . 1 . . . . A 21 THR CB . 30905 1 99 . 1 . 1 21 21 THR N N 15 111.37 0.008 . 1 . . . . A 21 THR N . 30905 1 100 . 1 . 1 22 22 THR H H 1 9.027 0.001 . 1 . . . . A 22 THR H . 30905 1 101 . 1 . 1 22 22 THR HA H 1 4.291 0 . 1 . . . . A 22 THR HA . 30905 1 102 . 1 . 1 22 22 THR C C 13 170.907 0.01 . 1 . . . . A 22 THR C . 30905 1 103 . 1 . 1 22 22 THR CA C 13 61.945 0.087 . 1 . . . . A 22 THR CA . 30905 1 104 . 1 . 1 22 22 THR CB C 13 69.737 0.04 . 1 . . . . A 22 THR CB . 30905 1 105 . 1 . 1 22 22 THR N N 15 115.043 0 . 1 . . . . A 22 THR N . 30905 1 106 . 1 . 1 23 23 GLU H H 1 7.866 0.005 . 1 . . . . A 23 GLU H . 30905 1 107 . 1 . 1 23 23 GLU HA H 1 5.483 0 . 1 . . . . A 23 GLU HA . 30905 1 108 . 1 . 1 23 23 GLU C C 13 176.178 0.058 . 1 . . . . A 23 GLU C . 30905 1 109 . 1 . 1 23 23 GLU CA C 13 54.81 0.087 . 1 . . . . A 23 GLU CA . 30905 1 110 . 1 . 1 23 23 GLU CB C 13 30.753 0.017 . 1 . . . . A 23 GLU CB . 30905 1 111 . 1 . 1 23 23 GLU N N 15 124.482 0.016 . 1 . . . . A 23 GLU N . 30905 1 112 . 1 . 1 24 24 ALA H H 1 9.303 0.003 . 1 . . . . A 24 ALA H . 30905 1 113 . 1 . 1 24 24 ALA HA H 1 4.747 0 . 1 . . . . A 24 ALA HA . 30905 1 114 . 1 . 1 24 24 ALA C C 13 176.885 0.023 . 1 . . . . A 24 ALA C . 30905 1 115 . 1 . 1 24 24 ALA CA C 13 51.119 0 . 1 . . . . A 24 ALA CA . 30905 1 116 . 1 . 1 24 24 ALA CB C 13 23.032 0.007 . 1 . . . . A 24 ALA CB . 30905 1 117 . 1 . 1 24 24 ALA N N 15 123.846 0.025 . 1 . . . . A 24 ALA N . 30905 1 118 . 1 . 1 25 25 VAL H H 1 8.536 0.002 . 1 . . . . A 25 VAL H . 30905 1 119 . 1 . 1 25 25 VAL C C 13 174.99 0.023 . 1 . . . . A 25 VAL C . 30905 1 120 . 1 . 1 25 25 VAL CA C 13 63.377 0.016 . 1 . . . . A 25 VAL CA . 30905 1 121 . 1 . 1 25 25 VAL CB C 13 31.95 0.101 . 1 . . . . A 25 VAL CB . 30905 1 122 . 1 . 1 25 25 VAL N N 15 114.437 0.049 . 1 . . . . A 25 VAL N . 30905 1 123 . 1 . 1 26 26 ASP H H 1 7.217 0.002 . 1 . . . . A 26 ASP H . 30905 1 124 . 1 . 1 26 26 ASP HA H 1 4.641 0 . 1 . . . . A 26 ASP HA . 30905 1 125 . 1 . 1 26 26 ASP C C 13 174.206 0 . 1 . . . . A 26 ASP C . 30905 1 126 . 1 . 1 26 26 ASP CA C 13 52.838 0.228 . 1 . . . . A 26 ASP CA . 30905 1 127 . 1 . 1 26 26 ASP CB C 13 42.395 0.157 . 1 . . . . A 26 ASP CB . 30905 1 128 . 1 . 1 26 26 ASP N N 15 114 0 . 1 . . . . A 26 ASP N . 30905 1 129 . 1 . 1 27 27 ALA H H 1 9.049 0.001 . 1 . . . . A 27 ALA H . 30905 1 130 . 1 . 1 27 27 ALA N N 15 127.328 0 . 1 . . . . A 27 ALA N . 30905 1 131 . 1 . 1 28 28 ALA CA C 13 55.46 0 . 1 . . . . A 28 ALA CA . 30905 1 132 . 1 . 1 28 28 ALA CB C 13 17.768 0 . 1 . . . . A 28 ALA CB . 30905 1 133 . 1 . 1 29 29 THR H H 1 8.32 0.002 . 1 . . . . A 29 THR H . 30905 1 134 . 1 . 1 29 29 THR HA H 1 4.232 0 . 1 . . . . A 29 THR HA . 30905 1 135 . 1 . 1 29 29 THR C C 13 175.757 0 . 1 . . . . A 29 THR C . 30905 1 136 . 1 . 1 29 29 THR CB C 13 67.477 0 . 1 . . . . A 29 THR CB . 30905 1 137 . 1 . 1 30 30 ALA H H 1 7.498 0.002 . 1 . . . . A 30 ALA H . 30905 1 138 . 1 . 1 30 30 ALA C C 13 177.771 0.02 . 1 . . . . A 30 ALA C . 30905 1 139 . 1 . 1 30 30 ALA CA C 13 55.069 0.016 . 1 . . . . A 30 ALA CA . 30905 1 140 . 1 . 1 30 30 ALA CB C 13 16.93 0.148 . 1 . . . . A 30 ALA CB . 30905 1 141 . 1 . 1 30 30 ALA N N 15 124.673 0 . 1 . . . . A 30 ALA N . 30905 1 142 . 1 . 1 31 31 LEU H H 1 8.017 0.004 . 1 . . . . A 31 LEU H . 30905 1 143 . 1 . 1 31 31 LEU HA H 1 4.875 0 . 1 . . . . A 31 LEU HA . 30905 1 144 . 1 . 1 31 31 LEU C C 13 178.391 0.078 . 1 . . . . A 31 LEU C . 30905 1 145 . 1 . 1 31 31 LEU CA C 13 57.368 0.016 . 1 . . . . A 31 LEU CA . 30905 1 146 . 1 . 1 31 31 LEU CB C 13 40.071 0.134 . 1 . . . . A 31 LEU CB . 30905 1 147 . 1 . 1 31 31 LEU N N 15 116.587 0 . 1 . . . . A 31 LEU N . 30905 1 148 . 1 . 1 32 32 LYS H H 1 7.079 0.003 . 1 . . . . A 32 LYS H . 30905 1 149 . 1 . 1 32 32 LYS HA H 1 3.893 0 . 1 . . . . A 32 LYS HA . 30905 1 150 . 1 . 1 32 32 LYS C C 13 179.82 0.019 . 1 . . . . A 32 LYS C . 30905 1 151 . 1 . 1 32 32 LYS CA C 13 59.762 0.204 . 1 . . . . A 32 LYS CA . 30905 1 152 . 1 . 1 32 32 LYS CB C 13 31.575 0.087 . 1 . . . . A 32 LYS CB . 30905 1 153 . 1 . 1 32 32 LYS N N 15 119.603 0 . 1 . . . . A 32 LYS N . 30905 1 154 . 1 . 1 33 33 ASN H H 1 7.677 0.003 . 1 . . . . A 33 ASN H . 30905 1 155 . 1 . 1 33 33 ASN CA C 13 55.333 0 . 1 . . . . A 33 ASN CA . 30905 1 156 . 1 . 1 33 33 ASN CB C 13 36.933 0 . 1 . . . . A 33 ASN CB . 30905 1 157 . 1 . 1 33 33 ASN N N 15 120.184 0 . 1 . . . . A 33 ASN N . 30905 1 158 . 1 . 1 34 34 PHE H H 1 8.549 0.001 . 1 . . . . A 34 PHE H . 30905 1 159 . 1 . 1 34 34 PHE N N 15 108.936 0 . 1 . . . . A 34 PHE N . 30905 1 160 . 1 . 1 35 35 GLY C C 13 173.91 0 . 1 . . . . A 35 GLY C . 30905 1 161 . 1 . 1 35 35 GLY CA C 13 47.433 0 . 1 . . . . A 35 GLY CA . 30905 1 162 . 1 . 1 36 36 ALA H H 1 7.369 0.006 . 1 . . . . A 36 ALA H . 30905 1 163 . 1 . 1 36 36 ALA C C 13 179.246 0.029 . 1 . . . . A 36 ALA C . 30905 1 164 . 1 . 1 36 36 ALA CA C 13 55.069 0.064 . 1 . . . . A 36 ALA CA . 30905 1 165 . 1 . 1 36 36 ALA CB C 13 17.799 0.078 . 1 . . . . A 36 ALA CB . 30905 1 166 . 1 . 1 36 36 ALA N N 15 123.956 0 . 1 . . . . A 36 ALA N . 30905 1 167 . 1 . 1 37 37 TYR H H 1 7.866 0.01 . 1 . . . . A 37 TYR H . 30905 1 168 . 1 . 1 37 37 TYR HA H 1 4.15 0 . 1 . . . . A 37 TYR HA . 30905 1 169 . 1 . 1 37 37 TYR CA C 13 58.525 0 . 1 . . . . A 37 TYR CA . 30905 1 170 . 1 . 1 37 37 TYR N N 15 116.473 0 . 1 . . . . A 37 TYR N . 30905 1 171 . 1 . 1 38 38 ALA H H 1 8.919 0.001 . 1 . . . . A 38 ALA H . 30905 1 172 . 1 . 1 38 38 ALA N N 15 120.134 0 . 1 . . . . A 38 ALA N . 30905 1 173 . 1 . 1 39 39 GLN H H 1 8.549 0.001 . 1 . . . . A 39 GLN H . 30905 1 174 . 1 . 1 39 39 GLN N N 15 108.936 0 . 1 . . . . A 39 GLN N . 30905 1 175 . 1 . 1 40 40 ASP H H 1 7.983 0.001 . 1 . . . . A 40 ASP H . 30905 1 176 . 1 . 1 40 40 ASP N N 15 120.739 0 . 1 . . . . A 40 ASP N . 30905 1 177 . 1 . 1 41 41 VAL CA C 13 62.079 0 . 1 . . . . A 41 VAL CA . 30905 1 178 . 1 . 1 41 41 VAL CB C 13 31.192 0 . 1 . . . . A 41 VAL CB . 30905 1 179 . 1 . 1 42 42 GLY H H 1 7.729 0.002 . 1 . . . . A 42 GLY H . 30905 1 180 . 1 . 1 42 42 GLY C C 13 174.681 0 . 1 . . . . A 42 GLY C . 30905 1 181 . 1 . 1 42 42 GLY CA C 13 46.314 0.181 . 1 . . . . A 42 GLY CA . 30905 1 182 . 1 . 1 42 42 GLY N N 15 109.85 0 . 1 . . . . A 42 GLY N . 30905 1 183 . 1 . 1 43 43 VAL H H 1 8.037 0.002 . 1 . . . . A 43 VAL H . 30905 1 184 . 1 . 1 43 43 VAL HA H 1 4.162 0 . 1 . . . . A 43 VAL HA . 30905 1 185 . 1 . 1 43 43 VAL CA C 13 62.562 0 . 1 . . . . A 43 VAL CA . 30905 1 186 . 1 . 1 43 43 VAL CB C 13 31.629 0 . 1 . . . . A 43 VAL CB . 30905 1 187 . 1 . 1 43 43 VAL N N 15 120.513 0 . 1 . . . . A 43 VAL N . 30905 1 188 . 1 . 1 44 44 ASP C C 13 174.938 0 . 1 . . . . A 44 ASP C . 30905 1 189 . 1 . 1 44 44 ASP CA C 13 52.878 0 . 1 . . . . A 44 ASP CA . 30905 1 190 . 1 . 1 44 44 ASP CB C 13 43.35 0 . 1 . . . . A 44 ASP CB . 30905 1 191 . 1 . 1 45 45 GLY H H 1 8.135 0.002 . 1 . . . . A 45 GLY H . 30905 1 192 . 1 . 1 45 45 GLY CA C 13 45.335 0 . 1 . . . . A 45 GLY CA . 30905 1 193 . 1 . 1 45 45 GLY N N 15 107.872 0 . 1 . . . . A 45 GLY N . 30905 1 194 . 1 . 1 46 46 ALA H H 1 8.419 0.001 . 1 . . . . A 46 ALA H . 30905 1 195 . 1 . 1 46 46 ALA N N 15 124.471 0 . 1 . . . . A 46 ALA N . 30905 1 196 . 1 . 1 47 47 TRP C C 13 176.785 0 . 1 . . . . A 47 TRP C . 30905 1 197 . 1 . 1 47 47 TRP CA C 13 56.962 0 . 1 . . . . A 47 TRP CA . 30905 1 198 . 1 . 1 47 47 TRP CB C 13 31.051 0 . 1 . . . . A 47 TRP CB . 30905 1 199 . 1 . 1 48 48 THR H H 1 9.104 0.001 . 1 . . . . A 48 THR H . 30905 1 200 . 1 . 1 48 48 THR C C 13 172.951 0 . 1 . . . . A 48 THR C . 30905 1 201 . 1 . 1 48 48 THR CA C 13 60.577 0 . 1 . . . . A 48 THR CA . 30905 1 202 . 1 . 1 48 48 THR CB C 13 72.671 0.063 . 1 . . . . A 48 THR CB . 30905 1 203 . 1 . 1 48 48 THR N N 15 112.729 0 . 1 . . . . A 48 THR N . 30905 1 204 . 1 . 1 49 49 TYR H H 1 8.852 0.005 . 1 . . . . A 49 TYR H . 30905 1 205 . 1 . 1 49 49 TYR C C 13 173.052 0.053 . 1 . . . . A 49 TYR C . 30905 1 206 . 1 . 1 49 49 TYR CA C 13 56.852 0.11 . 1 . . . . A 49 TYR CA . 30905 1 207 . 1 . 1 49 49 TYR CB C 13 42.981 0.242 . 1 . . . . A 49 TYR CB . 30905 1 208 . 1 . 1 49 49 TYR N N 15 120.003 0 . 1 . . . . A 49 TYR N . 30905 1 209 . 1 . 1 50 50 ASP H H 1 7.693 0.003 . 1 . . . . A 50 ASP H . 30905 1 210 . 1 . 1 50 50 ASP HA H 1 4.583 0 . 1 . . . . A 50 ASP HA . 30905 1 211 . 1 . 1 50 50 ASP C C 13 174.389 0.045 . 1 . . . . A 50 ASP C . 30905 1 212 . 1 . 1 50 50 ASP CA C 13 51.965 0.294 . 1 . . . . A 50 ASP CA . 30905 1 213 . 1 . 1 50 50 ASP CB C 13 42.957 0.078 . 1 . . . . A 50 ASP CB . 30905 1 214 . 1 . 1 50 50 ASP N N 15 128.536 0 . 1 . . . . A 50 ASP N . 30905 1 215 . 1 . 1 51 51 ASP H H 1 8.475 0.001 . 1 . . . . A 51 ASP H . 30905 1 216 . 1 . 1 51 51 ASP HA H 1 4.326 0 . 1 . . . . A 51 ASP HA . 30905 1 217 . 1 . 1 51 51 ASP C C 13 178.266 0 . 1 . . . . A 51 ASP C . 30905 1 218 . 1 . 1 51 51 ASP CA C 13 56.601 0 . 1 . . . . A 51 ASP CA . 30905 1 219 . 1 . 1 51 51 ASP CB C 13 42.425 0 . 1 . . . . A 51 ASP CB . 30905 1 220 . 1 . 1 51 51 ASP N N 15 124.705 0 . 1 . . . . A 51 ASP N . 30905 1 221 . 1 . 1 52 52 ALA C C 13 179.785 0.016 . 1 . . . . A 52 ALA C . 30905 1 222 . 1 . 1 52 52 ALA CA C 13 55.197 0 . 1 . . . . A 52 ALA CA . 30905 1 223 . 1 . 1 52 52 ALA CB C 13 18.378 0 . 1 . . . . A 52 ALA CB . 30905 1 224 . 1 . 1 53 53 THR H H 1 6.961 0.004 . 1 . . . . A 53 THR H . 30905 1 225 . 1 . 1 53 53 THR HA H 1 4.396 0 . 1 . . . . A 53 THR HA . 30905 1 226 . 1 . 1 53 53 THR C C 13 175.193 0.049 . 1 . . . . A 53 THR C . 30905 1 227 . 1 . 1 53 53 THR CA C 13 60.654 0.063 . 1 . . . . A 53 THR CA . 30905 1 228 . 1 . 1 53 53 THR CB C 13 70.276 0.172 . 1 . . . . A 53 THR CB . 30905 1 229 . 1 . 1 53 53 THR N N 15 103.218 0 . 1 . . . . A 53 THR N . 30905 1 230 . 1 . 1 54 54 LYS H H 1 7.843 0.004 . 1 . . . . A 54 LYS H . 30905 1 231 . 1 . 1 54 54 LYS HA H 1 4.127 0 . 1 . . . . A 54 LYS HA . 30905 1 232 . 1 . 1 54 54 LYS C C 13 174.784 0.033 . 1 . . . . A 54 LYS C . 30905 1 233 . 1 . 1 54 54 LYS CA C 13 57.579 0.181 . 1 . . . . A 54 LYS CA . 30905 1 234 . 1 . 1 54 54 LYS CB C 13 30.284 0.016 . 1 . . . . A 54 LYS CB . 30905 1 235 . 1 . 1 54 54 LYS N N 15 124.004 0.04 . 1 . . . . A 54 LYS N . 30905 1 236 . 1 . 1 55 55 THR H H 1 7.35 0.003 . 1 . . . . A 55 THR H . 30905 1 237 . 1 . 1 55 55 THR C C 13 174.772 0.021 . 1 . . . . A 55 THR C . 30905 1 238 . 1 . 1 55 55 THR CA C 13 62.367 0.101 . 1 . . . . A 55 THR CA . 30905 1 239 . 1 . 1 55 55 THR CB C 13 72.108 0.064 . 1 . . . . A 55 THR CB . 30905 1 240 . 1 . 1 55 55 THR N N 15 110.839 0 . 1 . . . . A 55 THR N . 30905 1 241 . 1 . 1 56 56 PHE H H 1 10.414 0.003 . 1 . . . . A 56 PHE H . 30905 1 242 . 1 . 1 56 56 PHE C C 13 174.725 0.05 . 1 . . . . A 56 PHE C . 30905 1 243 . 1 . 1 56 56 PHE CA C 13 57.133 0.205 . 1 . . . . A 56 PHE CA . 30905 1 244 . 1 . 1 56 56 PHE CB C 13 42.864 0.078 . 1 . . . . A 56 PHE CB . 30905 1 245 . 1 . 1 56 56 PHE N N 15 131.159 0 . 1 . . . . A 56 PHE N . 30905 1 246 . 1 . 1 57 57 THR H H 1 8.883 0.002 . 1 . . . . A 57 THR H . 30905 1 247 . 1 . 1 57 57 THR CA C 13 61.342 0 . 1 . . . . A 57 THR CA . 30905 1 248 . 1 . 1 57 57 THR CB C 13 71.105 0 . 1 . . . . A 57 THR CB . 30905 1 249 . 1 . 1 57 57 THR N N 15 116.045 0 . 1 . . . . A 57 THR N . 30905 1 250 . 1 . 1 58 58 VAL CA C 13 58.737 0 . 1 . . . . A 58 VAL CA . 30905 1 251 . 1 . 1 59 59 GLY H H 1 8.05 0.005 . 1 . . . . A 59 GLY H . 30905 1 252 . 1 . 1 59 59 GLY CA C 13 43.88 0 . 1 . . . . A 59 GLY CA . 30905 1 253 . 1 . 1 59 59 GLY N N 15 112.996 0.029 . 1 . . . . A 59 GLY N . 30905 1 254 . 1 . 1 60 60 GLU C C 13 176.687 0.007 . 1 . . . . A 60 GLU C . 30905 1 255 . 1 . 1 60 60 GLU CA C 13 56.634 0 . 1 . . . . A 60 GLU CA . 30905 1 256 . 1 . 1 60 60 GLU CB C 13 30.582 0 . 1 . . . . A 60 GLU CB . 30905 1 257 . 1 . 1 61 61 ARG H H 1 8.739 0.001 . 1 . . . . A 61 ARG H . 30905 1 258 . 1 . 1 61 61 ARG HA H 1 4.162 0 . 1 . . . . A 61 ARG HA . 30905 1 259 . 1 . 1 61 61 ARG C C 13 175.99 0 . 1 . . . . A 61 ARG C . 30905 1 260 . 1 . 1 61 61 ARG CA C 13 56.695 0 . 1 . . . . A 61 ARG CA . 30905 1 261 . 1 . 1 61 61 ARG CB C 13 30.502 0 . 1 . . . . A 61 ARG CB . 30905 1 262 . 1 . 1 61 61 ARG N N 15 123.632 0 . 1 . . . . A 61 ARG N . 30905 1 263 . 1 . 1 62 62 LEU C C 13 174.518 0 . 1 . . . . A 62 LEU C . 30905 1 264 . 1 . 1 62 62 LEU CA C 13 56.634 0 . 1 . . . . A 62 LEU CA . 30905 1 265 . 1 . 1 62 62 LEU CB C 13 43.631 0 . 1 . . . . A 62 LEU CB . 30905 1 266 . 1 . 1 63 63 ILE H H 1 9.17 0.004 . 1 . . . . A 63 ILE H . 30905 1 267 . 1 . 1 63 63 ILE HA H 1 5.179 0 . 1 . . . . A 63 ILE HA . 30905 1 268 . 1 . 1 63 63 ILE C C 13 173.226 0.006 . 1 . . . . A 63 ILE C . 30905 1 269 . 1 . 1 63 63 ILE CA C 13 55.279 0.04 . 1 . . . . A 63 ILE CA . 30905 1 270 . 1 . 1 63 63 ILE CB C 13 35.87 0.063 . 1 . . . . A 63 ILE CB . 30905 1 271 . 1 . 1 63 63 ILE N N 15 122.273 0.006 . 1 . . . . A 63 ILE N . 30905 1 272 . 1 . 1 64 64 PHE H H 1 8.672 0.002 . 1 . . . . A 64 PHE H . 30905 1 273 . 1 . 1 64 64 PHE HA H 1 4.712 0 . 1 . . . . A 64 PHE HA . 30905 1 274 . 1 . 1 64 64 PHE C C 13 174.295 0 . 1 . . . . A 64 PHE C . 30905 1 275 . 1 . 1 64 64 PHE CA C 13 52.98 0.147 . 1 . . . . A 64 PHE CA . 30905 1 276 . 1 . 1 64 64 PHE CB C 13 42.582 0.172 . 1 . . . . A 64 PHE CB . 30905 1 277 . 1 . 1 64 64 PHE N N 15 126.475 0 . 1 . . . . A 64 PHE N . 30905 1 278 . 1 . 1 65 65 LYS H H 1 8.745 0 . 1 . . . . A 65 LYS H . 30905 1 279 . 1 . 1 65 65 LYS CA C 13 55.099 0 . 1 . . . . A 65 LYS CA . 30905 1 280 . 1 . 1 65 65 LYS N N 15 122.298 0 . 1 . . . . A 65 LYS N . 30905 1 281 . 1 . 1 66 66 VAL CA C 13 62.266 0 . 1 . . . . A 66 VAL CA . 30905 1 282 . 1 . 1 66 66 VAL CB C 13 32.6 0 . 1 . . . . A 66 VAL CB . 30905 1 283 . 1 . 1 67 67 LYS H H 1 8.74 0.002 . 1 . . . . A 67 LYS H . 30905 1 284 . 1 . 1 67 67 LYS N N 15 125.816 0 . 1 . . . . A 67 LYS N . 30905 1 285 . 1 . 1 68 68 MET H H 1 8.549 0.001 . 1 . . . . A 68 MET H . 30905 1 286 . 1 . 1 68 68 MET N N 15 108.936 0 . 1 . . . . A 68 MET N . 30905 1 287 . 1 . 1 69 69 PRO C C 13 176.939 0.08 . 1 . . . . A 69 PRO C . 30905 1 288 . 1 . 1 69 69 PRO CA C 13 63.675 0 . 1 . . . . A 69 PRO CA . 30905 1 289 . 1 . 1 69 69 PRO CB C 13 31.99 0 . 1 . . . . A 69 PRO CB . 30905 1 290 . 1 . 1 70 70 GLU H H 1 8.717 0.002 . 1 . . . . A 70 GLU H . 30905 1 291 . 1 . 1 70 70 GLU HA H 1 4.221 0 . 1 . . . . A 70 GLU HA . 30905 1 292 . 1 . 1 70 70 GLU C C 13 176.342 0 . 1 . . . . A 70 GLU C . 30905 1 293 . 1 . 1 70 70 GLU CA C 13 56.366 0 . 1 . . . . A 70 GLU CA . 30905 1 294 . 1 . 1 70 70 GLU CB C 13 29.376 0 . 1 . . . . A 70 GLU CB . 30905 1 295 . 1 . 1 70 70 GLU N N 15 120.944 0 . 1 . . . . A 70 GLU N . 30905 1 296 . 1 . 1 71 71 ASP H H 1 8.254 0.001 . 1 . . . . A 71 ASP H . 30905 1 297 . 1 . 1 71 71 ASP N N 15 121.051 0 . 1 . . . . A 71 ASP N . 30905 1 298 . 1 . 1 72 72 ARG H H 1 8.549 0.001 . 1 . . . . A 72 ARG H . 30905 1 299 . 1 . 1 72 72 ARG N N 15 108.936 0 . 1 . . . . A 72 ARG N . 30905 1 300 . 1 . 1 73 73 MET H H 1 8.549 0.001 . 1 . . . . A 73 MET H . 30905 1 301 . 1 . 1 73 73 MET N N 15 108.936 0 . 1 . . . . A 73 MET N . 30905 1 302 . 1 . 1 74 74 ASN H H 1 8.549 0.001 . 1 . . . . A 74 ASN H . 30905 1 303 . 1 . 1 74 74 ASN N N 15 108.936 0 . 1 . . . . A 74 ASN N . 30905 1 304 . 1 . 1 76 76 LEU C C 13 178.305 0 . 1 . . . . A 76 LEU C . 30905 1 305 . 1 . 1 76 76 LEU CA C 13 56.962 0 . 1 . . . . A 76 LEU CA . 30905 1 306 . 1 . 1 76 76 LEU CB C 13 41.66 0 . 1 . . . . A 76 LEU CB . 30905 1 307 . 1 . 1 77 77 ALA H H 1 8.317 0.003 . 1 . . . . A 77 ALA H . 30905 1 308 . 1 . 1 77 77 ALA HA H 1 4.115 0 . 1 . . . . A 77 ALA HA . 30905 1 309 . 1 . 1 77 77 ALA C C 13 179.598 0.1 . 1 . . . . A 77 ALA C . 30905 1 310 . 1 . 1 77 77 ALA CA C 13 55.139 0.242 . 1 . . . . A 77 ALA CA . 30905 1 311 . 1 . 1 77 77 ALA CB C 13 17.892 0.218 . 1 . . . . A 77 ALA CB . 30905 1 312 . 1 . 1 77 77 ALA N N 15 120.106 0 . 1 . . . . A 77 ALA N . 30905 1 313 . 1 . 1 78 78 ARG H H 1 7.774 0.004 . 1 . . . . A 78 ARG H . 30905 1 314 . 1 . 1 78 78 ARG HA H 1 4.197 0 . 1 . . . . A 78 ARG HA . 30905 1 315 . 1 . 1 78 78 ARG N N 15 119.807 0.007 . 1 . . . . A 78 ARG N . 30905 1 316 . 1 . 1 79 79 GLN C C 13 178.656 0 . 1 . . . . A 79 GLN C . 30905 1 317 . 1 . 1 79 79 GLN CA C 13 58.592 0 . 1 . . . . A 79 GLN CA . 30905 1 318 . 1 . 1 79 79 GLN CB C 13 28.423 0 . 1 . . . . A 79 GLN CB . 30905 1 319 . 1 . 1 80 80 LEU H H 1 7.985 0.004 . 1 . . . . A 80 LEU H . 30905 1 320 . 1 . 1 80 80 LEU HA H 1 4.185 0 . 1 . . . . A 80 LEU HA . 30905 1 321 . 1 . 1 80 80 LEU C C 13 178.492 0 . 1 . . . . A 80 LEU C . 30905 1 322 . 1 . 1 80 80 LEU CA C 13 56.758 0.016 . 1 . . . . A 80 LEU CA . 30905 1 323 . 1 . 1 80 80 LEU CB C 13 41.08 0.533 . 1 . . . . A 80 LEU CB . 30905 1 324 . 1 . 1 80 80 LEU N N 15 120.701 0 . 1 . . . . A 80 LEU N . 30905 1 325 . 1 . 1 81 81 ARG H H 1 7.735 0.004 . 1 . . . . A 81 ARG H . 30905 1 326 . 1 . 1 81 81 ARG C C 13 177.349 0.068 . 1 . . . . A 81 ARG C . 30905 1 327 . 1 . 1 81 81 ARG CA C 13 57.439 0.04 . 1 . . . . A 81 ARG CA . 30905 1 328 . 1 . 1 81 81 ARG CB C 13 30.191 0.017 . 1 . . . . A 81 ARG CB . 30905 1 329 . 1 . 1 81 81 ARG N N 15 119.318 0 . 1 . . . . A 81 ARG N . 30905 1 330 . 1 . 1 82 82 GLN H H 1 8.039 0.001 . 1 . . . . A 82 GLN H . 30905 1 331 . 1 . 1 82 82 GLN HA H 1 4.08 0 . 1 . . . . A 82 GLN HA . 30905 1 332 . 1 . 1 82 82 GLN C C 13 176.646 0.048 . 1 . . . . A 82 GLN C . 30905 1 333 . 1 . 1 82 82 GLN CA C 13 56.922 0.054 . 1 . . . . A 82 GLN CA . 30905 1 334 . 1 . 1 82 82 GLN CB C 13 28.665 0.101 . 1 . . . . A 82 GLN CB . 30905 1 335 . 1 . 1 82 82 GLN N N 15 119.645 0 . 1 . . . . A 82 GLN N . 30905 1 336 . 1 . 1 83 83 ARG H H 1 8.113 0.002 . 1 . . . . A 83 ARG H . 30905 1 337 . 1 . 1 83 83 ARG HA H 1 4.069 0 . 1 . . . . A 83 ARG HA . 30905 1 338 . 1 . 1 83 83 ARG C C 13 176.494 0.034 . 1 . . . . A 83 ARG C . 30905 1 339 . 1 . 1 83 83 ARG CA C 13 56.805 0.016 . 1 . . . . A 83 ARG CA . 30905 1 340 . 1 . 1 83 83 ARG CB C 13 30.401 0.054 . 1 . . . . A 83 ARG CB . 30905 1 341 . 1 . 1 83 83 ARG N N 15 120.783 0 . 1 . . . . A 83 ARG N . 30905 1 342 . 1 . 1 84 84 ASP H H 1 8.211 0.002 . 1 . . . . A 84 ASP H . 30905 1 343 . 1 . 1 84 84 ASP HA H 1 4.092 0 . 1 . . . . A 84 ASP HA . 30905 1 344 . 1 . 1 84 84 ASP C C 13 176.154 0.033 . 1 . . . . A 84 ASP C . 30905 1 345 . 1 . 1 84 84 ASP CA C 13 54.88 0.125 . 1 . . . . A 84 ASP CA . 30905 1 346 . 1 . 1 84 84 ASP CB C 13 41.174 0.016 . 1 . . . . A 84 ASP CB . 30905 1 347 . 1 . 1 84 84 ASP N N 15 120.245 0 . 1 . . . . A 84 ASP N . 30905 1 348 . 1 . 1 85 85 ASN H H 1 8.318 0.005 . 1 . . . . A 85 ASN H . 30905 1 349 . 1 . 1 85 85 ASN HA H 1 4.688 0 . 1 . . . . A 85 ASN HA . 30905 1 350 . 1 . 1 85 85 ASN C C 13 175.468 0.031 . 1 . . . . A 85 ASN C . 30905 1 351 . 1 . 1 85 85 ASN CA C 13 53.707 0.016 . 1 . . . . A 85 ASN CA . 30905 1 352 . 1 . 1 85 85 ASN CB C 13 38.616 0.101 . 1 . . . . A 85 ASN CB . 30905 1 353 . 1 . 1 85 85 ASN N N 15 118.918 0.076 . 1 . . . . A 85 ASN N . 30905 1 354 . 1 . 1 86 86 VAL H H 1 8.074 0.001 . 1 . . . . A 86 VAL H . 30905 1 355 . 1 . 1 86 86 VAL HA H 1 4.104 0 . 1 . . . . A 86 VAL HA . 30905 1 356 . 1 . 1 86 86 VAL C C 13 176.421 0.018 . 1 . . . . A 86 VAL C . 30905 1 357 . 1 . 1 86 86 VAL CA C 13 62.767 0.016 . 1 . . . . A 86 VAL CA . 30905 1 358 . 1 . 1 86 86 VAL CB C 13 32.326 0.007 . 1 . . . . A 86 VAL CB . 30905 1 359 . 1 . 1 86 86 VAL N N 15 119.998 0 . 1 . . . . A 86 VAL N . 30905 1 360 . 1 . 1 87 87 SER H H 1 8.44 0 . 1 . . . . A 87 SER H . 30905 1 361 . 1 . 1 87 87 SER HA H 1 4.396 0 . 1 . . . . A 87 SER HA . 30905 1 362 . 1 . 1 87 87 SER C C 13 174.536 0.027 . 1 . . . . A 87 SER C . 30905 1 363 . 1 . 1 87 87 SER CA C 13 58.753 0.04 . 1 . . . . A 87 SER CA . 30905 1 364 . 1 . 1 87 87 SER CB C 13 63.846 0.171 . 1 . . . . A 87 SER CB . 30905 1 365 . 1 . 1 87 87 SER N N 15 119.291 0 . 1 . . . . A 87 SER N . 30905 1 366 . 1 . 1 88 88 ARG H H 1 8.388 0.002 . 1 . . . . A 88 ARG H . 30905 1 367 . 1 . 1 88 88 ARG HA H 1 4.361 0 . 1 . . . . A 88 ARG HA . 30905 1 368 . 1 . 1 88 88 ARG C C 13 176.213 0.011 . 1 . . . . A 88 ARG C . 30905 1 369 . 1 . 1 88 88 ARG CA C 13 56.288 0.063 . 1 . . . . A 88 ARG CA . 30905 1 370 . 1 . 1 88 88 ARG CB C 13 30.495 0.101 . 1 . . . . A 88 ARG CB . 30905 1 371 . 1 . 1 88 88 ARG N N 15 123.629 0 . 1 . . . . A 88 ARG N . 30905 1 372 . 1 . 1 89 89 VAL H H 1 8.192 0.002 . 1 . . . . A 89 VAL H . 30905 1 373 . 1 . 1 89 89 VAL HA H 1 4.057 0 . 1 . . . . A 89 VAL HA . 30905 1 374 . 1 . 1 89 89 VAL C C 13 176.076 0.011 . 1 . . . . A 89 VAL C . 30905 1 375 . 1 . 1 89 89 VAL CA C 13 62.461 0.101 . 1 . . . . A 89 VAL CA . 30905 1 376 . 1 . 1 89 89 VAL CB C 13 32.42 0.007 . 1 . . . . A 89 VAL CB . 30905 1 377 . 1 . 1 89 89 VAL N N 15 121.797 0 . 1 . . . . A 89 VAL N . 30905 1 378 . 1 . 1 90 90 GLU H H 1 8.57 0 . 1 . . . . A 90 GLU H . 30905 1 379 . 1 . 1 90 90 GLU HA H 1 4.267 0 . 1 . . . . A 90 GLU HA . 30905 1 380 . 1 . 1 90 90 GLU C C 13 176.365 0 . 1 . . . . A 90 GLU C . 30905 1 381 . 1 . 1 90 90 GLU CA C 13 56.57 0.219 . 1 . . . . A 90 GLU CA . 30905 1 382 . 1 . 1 90 90 GLU CB C 13 30.191 0.124 . 1 . . . . A 90 GLU CB . 30905 1 383 . 1 . 1 90 90 GLU N N 15 125.571 0 . 1 . . . . A 90 GLU N . 30905 1 384 . 1 . 1 91 91 VAL H H 1 8.352 0.003 . 1 . . . . A 91 VAL H . 30905 1 385 . 1 . 1 91 91 VAL HA H 1 4.092 0 . 1 . . . . A 91 VAL HA . 30905 1 386 . 1 . 1 91 91 VAL C C 13 176.365 0.057 . 1 . . . . A 91 VAL C . 30905 1 387 . 1 . 1 91 91 VAL CA C 13 62.555 0.101 . 1 . . . . A 91 VAL CA . 30905 1 388 . 1 . 1 91 91 VAL CB C 13 32.608 0.1 . 1 . . . . A 91 VAL CB . 30905 1 389 . 1 . 1 91 91 VAL N N 15 122.3 0 . 1 . . . . A 91 VAL N . 30905 1 390 . 1 . 1 92 92 THR H H 1 8.298 0.002 . 1 . . . . A 92 THR H . 30905 1 391 . 1 . 1 92 92 THR HA H 1 4.197 0 . 1 . . . . A 92 THR HA . 30905 1 392 . 1 . 1 92 92 THR C C 13 173.966 0.032 . 1 . . . . A 92 THR C . 30905 1 393 . 1 . 1 92 92 THR CA C 13 62.433 0.129 . 1 . . . . A 92 THR CA . 30905 1 394 . 1 . 1 92 92 THR CB C 13 69.85 0.082 . 1 . . . . A 92 THR CB . 30905 1 395 . 1 . 1 92 92 THR N N 15 119.121 0.097 . 1 . . . . A 92 THR N . 30905 1 396 . 1 . 1 93 93 ARG H H 1 8.33 0.003 . 1 . . . . A 93 ARG H . 30905 1 397 . 1 . 1 93 93 ARG HA H 1 4.256 0 . 1 . . . . A 93 ARG HA . 30905 1 398 . 1 . 1 93 93 ARG C C 13 175.607 0.049 . 1 . . . . A 93 ARG C . 30905 1 399 . 1 . 1 93 93 ARG CA C 13 56.335 0.111 . 1 . . . . A 93 ARG CA . 30905 1 400 . 1 . 1 93 93 ARG CB C 13 30.613 0.03 . 1 . . . . A 93 ARG CB . 30905 1 401 . 1 . 1 93 93 ARG N N 15 124.219 0 . 1 . . . . A 93 ARG N . 30905 1 402 . 1 . 1 94 94 TYR H H 1 8.31 0.004 . 1 . . . . A 94 TYR H . 30905 1 403 . 1 . 1 94 94 TYR HA H 1 4.548 0 . 1 . . . . A 94 TYR HA . 30905 1 404 . 1 . 1 94 94 TYR C C 13 174.787 0.012 . 1 . . . . A 94 TYR C . 30905 1 405 . 1 . 1 94 94 TYR CA C 13 58.26 0.11 . 1 . . . . A 94 TYR CA . 30905 1 406 . 1 . 1 94 94 TYR CB C 13 38.663 0.054 . 1 . . . . A 94 TYR CB . 30905 1 407 . 1 . 1 94 94 TYR N N 15 121.942 0 . 1 . . . . A 94 TYR N . 30905 1 408 . 1 . 1 95 95 LYS H H 1 7.861 0.002 . 1 . . . . A 95 LYS H . 30905 1 409 . 1 . 1 95 95 LYS HA H 1 4.08 0 . 1 . . . . A 95 LYS HA . 30905 1 410 . 1 . 1 95 95 LYS C C 13 180.989 0 . 1 . . . . A 95 LYS C . 30905 1 411 . 1 . 1 95 95 LYS CA C 13 57.962 0 . 1 . . . . A 95 LYS CA . 30905 1 412 . 1 . 1 95 95 LYS CB C 13 33.647 0 . 1 . . . . A 95 LYS CB . 30905 1 413 . 1 . 1 95 95 LYS N N 15 127.342 0 . 1 . . . . A 95 LYS N . 30905 1 stop_ save_