data_30902 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30902 _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 2021-04-30 _Entry.Accession_date 2021-04-30 _Entry.Last_release_date 2021-05-10 _Entry.Original_release_date 2021-05-10 _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. . . . 30902 2 Y. Chen Y. . . . 30902 3 B. Ruan B. . . . 30902 4 J. Choi J. . . . 30902 5 Y. Chen Y. . . . 30902 6 D. Motabar D. . . . 30902 7 T. Solomon T. . . . 30902 8 R. Simmerman R. . . . 30902 9 T. Kauffman T. . . . 30902 10 T. Gallagher T. . . . 30902 11 P. Bryan P. . . . 30902 12 J. Orban J. . . . 30902 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 30902 design . 30902 'fold evolution' . 30902 'metamorphic proteins' . 30902 'protein fold switching' . 30902 'structural biology' . 30902 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30902 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 231 30902 '15N chemical shifts' 74 30902 '1H chemical shifts' 147 30902 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 2021-04-30 update BMRB 'update entry citation' 30902 1 . . 2022-05-09 2021-04-30 original author 'original release' 30902 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7MN2 'BMRB Entry Tracking System' 30902 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30902 _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 . . . . 30902 1 2 Yanan He . . . . 30902 1 3 Yingwei Chen . . . . 30902 1 4 'Eun Jung' Choi . . . . 30902 1 5 Yihong Chen . . . . 30902 1 6 Dana Motabar . . . . 30902 1 7 Tsega Solomon . . . . 30902 1 8 Richard Simmerman . . . . 30902 1 9 Thomas Kauffman . . . . 30902 1 10 'D. Travis' Gallagher . . . . 30902 1 11 John Orban . . . . 30902 1 12 'Philip N.' Bryan . . . . 30902 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30902 _Assembly.ID 1 _Assembly.Name Sb2 _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 . . . . . . 30902 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30902 _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 ; GIYTVKIVLNPKTNKGELTT EAVDAATALKNFGAKAQDVG VDGAWTYSDPTKTFPVGYRL IFKVEMPEDRVNDLARQLRQ RDNVSRVEVTRYK ; _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 93 _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 10461.855 _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 . GLY . 30902 1 2 . ILE . 30902 1 3 . TYR . 30902 1 4 . THR . 30902 1 5 . VAL . 30902 1 6 . LYS . 30902 1 7 . ILE . 30902 1 8 . VAL . 30902 1 9 . LEU . 30902 1 10 . ASN . 30902 1 11 . PRO . 30902 1 12 . LYS . 30902 1 13 . THR . 30902 1 14 . ASN . 30902 1 15 . LYS . 30902 1 16 . GLY . 30902 1 17 . GLU . 30902 1 18 . LEU . 30902 1 19 . THR . 30902 1 20 . THR . 30902 1 21 . GLU . 30902 1 22 . ALA . 30902 1 23 . VAL . 30902 1 24 . ASP . 30902 1 25 . ALA . 30902 1 26 . ALA . 30902 1 27 . THR . 30902 1 28 . ALA . 30902 1 29 . LEU . 30902 1 30 . LYS . 30902 1 31 . ASN . 30902 1 32 . PHE . 30902 1 33 . GLY . 30902 1 34 . ALA . 30902 1 35 . LYS . 30902 1 36 . ALA . 30902 1 37 . GLN . 30902 1 38 . ASP . 30902 1 39 . VAL . 30902 1 40 . GLY . 30902 1 41 . VAL . 30902 1 42 . ASP . 30902 1 43 . GLY . 30902 1 44 . ALA . 30902 1 45 . TRP . 30902 1 46 . THR . 30902 1 47 . TYR . 30902 1 48 . SER . 30902 1 49 . ASP . 30902 1 50 . PRO . 30902 1 51 . THR . 30902 1 52 . LYS . 30902 1 53 . THR . 30902 1 54 . PHE . 30902 1 55 . PRO . 30902 1 56 . VAL . 30902 1 57 . GLY . 30902 1 58 . TYR . 30902 1 59 . ARG . 30902 1 60 . LEU . 30902 1 61 . ILE . 30902 1 62 . PHE . 30902 1 63 . LYS . 30902 1 64 . VAL . 30902 1 65 . GLU . 30902 1 66 . MET . 30902 1 67 . PRO . 30902 1 68 . GLU . 30902 1 69 . ASP . 30902 1 70 . ARG . 30902 1 71 . VAL . 30902 1 72 . ASN . 30902 1 73 . ASP . 30902 1 74 . LEU . 30902 1 75 . ALA . 30902 1 76 . ARG . 30902 1 77 . GLN . 30902 1 78 . LEU . 30902 1 79 . ARG . 30902 1 80 . GLN . 30902 1 81 . ARG . 30902 1 82 . ASP . 30902 1 83 . ASN . 30902 1 84 . VAL . 30902 1 85 . SER . 30902 1 86 . ARG . 30902 1 87 . VAL . 30902 1 88 . GLU . 30902 1 89 . VAL . 30902 1 90 . THR . 30902 1 91 . ARG . 30902 1 92 . TYR . 30902 1 93 . LYS . 30902 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30902 1 . ILE 2 2 30902 1 . TYR 3 3 30902 1 . THR 4 4 30902 1 . VAL 5 5 30902 1 . LYS 6 6 30902 1 . ILE 7 7 30902 1 . VAL 8 8 30902 1 . LEU 9 9 30902 1 . ASN 10 10 30902 1 . PRO 11 11 30902 1 . LYS 12 12 30902 1 . THR 13 13 30902 1 . ASN 14 14 30902 1 . LYS 15 15 30902 1 . GLY 16 16 30902 1 . GLU 17 17 30902 1 . LEU 18 18 30902 1 . THR 19 19 30902 1 . THR 20 20 30902 1 . GLU 21 21 30902 1 . ALA 22 22 30902 1 . VAL 23 23 30902 1 . ASP 24 24 30902 1 . ALA 25 25 30902 1 . ALA 26 26 30902 1 . THR 27 27 30902 1 . ALA 28 28 30902 1 . LEU 29 29 30902 1 . LYS 30 30 30902 1 . ASN 31 31 30902 1 . PHE 32 32 30902 1 . GLY 33 33 30902 1 . ALA 34 34 30902 1 . LYS 35 35 30902 1 . ALA 36 36 30902 1 . GLN 37 37 30902 1 . ASP 38 38 30902 1 . VAL 39 39 30902 1 . GLY 40 40 30902 1 . VAL 41 41 30902 1 . ASP 42 42 30902 1 . GLY 43 43 30902 1 . ALA 44 44 30902 1 . TRP 45 45 30902 1 . THR 46 46 30902 1 . TYR 47 47 30902 1 . SER 48 48 30902 1 . ASP 49 49 30902 1 . PRO 50 50 30902 1 . THR 51 51 30902 1 . LYS 52 52 30902 1 . THR 53 53 30902 1 . PHE 54 54 30902 1 . PRO 55 55 30902 1 . VAL 56 56 30902 1 . GLY 57 57 30902 1 . TYR 58 58 30902 1 . ARG 59 59 30902 1 . LEU 60 60 30902 1 . ILE 61 61 30902 1 . PHE 62 62 30902 1 . LYS 63 63 30902 1 . VAL 64 64 30902 1 . GLU 65 65 30902 1 . MET 66 66 30902 1 . PRO 67 67 30902 1 . GLU 68 68 30902 1 . ASP 69 69 30902 1 . ARG 70 70 30902 1 . VAL 71 71 30902 1 . ASN 72 72 30902 1 . ASP 73 73 30902 1 . LEU 74 74 30902 1 . ALA 75 75 30902 1 . ARG 76 76 30902 1 . GLN 77 77 30902 1 . LEU 78 78 30902 1 . ARG 79 79 30902 1 . GLN 80 80 30902 1 . ARG 81 81 30902 1 . ASP 82 82 30902 1 . ASN 83 83 30902 1 . VAL 84 84 30902 1 . SER 85 85 30902 1 . ARG 86 86 30902 1 . VAL 87 87 30902 1 . GLU 88 88 30902 1 . VAL 89 89 30902 1 . THR 90 90 30902 1 . ARG 91 91 30902 1 . TYR 92 92 30902 1 . LYS 93 93 30902 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 30902 _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 . . . . . . . . . . . . . 30902 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 30902 _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 . . . . . . . . . . . . 30902 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30902 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-13C; U-15N] Sb2, 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 Sb2 '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 0.3 . . mM . . . . 30902 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 30902 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 30902 _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 30902 1 pH 7.0 . pH 30902 1 pressure 1 . atm 30902 1 temperature 298 . K 30902 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30902 _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' . . 30902 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30902 1 'structure calculation' . 30902 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30902 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30902 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30902 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30902 _Software.ID 3 _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' . . 30902 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30902 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30902 _Software.ID 4 _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 . . 30902 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30902 4 'peak picking' . 30902 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 30902 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE DMX' _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 30902 _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 DMX' . 600 . . . 30902 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 30902 _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 HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30902 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30902 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30902 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30902 1 5 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30902 1 6 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30902 1 7 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30902 1 8 '3D 15NNOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30902 1 9 '3D 13CNOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30902 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 30902 _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 0.00 na indirect 0.251449530 . . . . . 30902 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30902 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30902 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 30902 _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 HSQC' . . . 30902 1 2 '3D HNCACB' . . . 30902 1 3 '3D CBCA(CO)NH' . . . 30902 1 4 '3D HNCO' . . . 30902 1 5 '3D HNHA' . . . 30902 1 6 '3D H(CCO)NH' . . . 30902 1 7 '3D C(CO)NH' . . . 30902 1 8 '3D 15NNOESY' . . . 30902 1 9 '3D 13CNOESY' . . . 30902 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY C C 13 169.022 0 . 1 . . . . A 1 GLY C . 30902 1 2 . 1 . 1 1 1 GLY CA C 13 43.712 0 . 1 . . . . A 1 GLY CA . 30902 1 3 . 1 . 1 2 2 ILE H H 1 8.337 0.005 . 1 . . . . A 2 ILE H . 30902 1 4 . 1 . 1 2 2 ILE HA H 1 5.025 0 . 1 . . . . A 2 ILE HA . 30902 1 5 . 1 . 1 2 2 ILE C C 13 175.036 0 . 1 . . . . A 2 ILE C . 30902 1 6 . 1 . 1 2 2 ILE CA C 13 60.152 0.013 . 1 . . . . A 2 ILE CA . 30902 1 7 . 1 . 1 2 2 ILE CB C 13 38.072 0.129 . 1 . . . . A 2 ILE CB . 30902 1 8 . 1 . 1 2 2 ILE N N 15 120.142 0 . 1 . . . . A 2 ILE N . 30902 1 9 . 1 . 1 3 3 TYR H H 1 9.413 0.004 . 1 . . . . A 3 TYR H . 30902 1 10 . 1 . 1 3 3 TYR HA H 1 5.239 0 . 1 . . . . A 3 TYR HA . 30902 1 11 . 1 . 1 3 3 TYR C C 13 175.574 0 . 1 . . . . A 3 TYR C . 30902 1 12 . 1 . 1 3 3 TYR CA C 13 57.079 0.077 . 1 . . . . A 3 TYR CA . 30902 1 13 . 1 . 1 3 3 TYR CB C 13 42.743 0.11 . 1 . . . . A 3 TYR CB . 30902 1 14 . 1 . 1 3 3 TYR N N 15 125.429 0.023 . 1 . . . . A 3 TYR N . 30902 1 15 . 1 . 1 4 4 THR H H 1 9.309 0.002 . 1 . . . . A 4 THR H . 30902 1 16 . 1 . 1 4 4 THR HA H 1 5.003 0 . 1 . . . . A 4 THR HA . 30902 1 17 . 1 . 1 4 4 THR C C 13 173.895 0 . 1 . . . . A 4 THR C . 30902 1 18 . 1 . 1 4 4 THR CA C 13 62.115 0.139 . 1 . . . . A 4 THR CA . 30902 1 19 . 1 . 1 4 4 THR CB C 13 69.674 0.004 . 1 . . . . A 4 THR CB . 30902 1 20 . 1 . 1 4 4 THR N N 15 116.836 0.018 . 1 . . . . A 4 THR N . 30902 1 21 . 1 . 1 5 5 VAL H H 1 9.325 0.006 . 1 . . . . A 5 VAL H . 30902 1 22 . 1 . 1 5 5 VAL HA H 1 4.503 0 . 1 . . . . A 5 VAL HA . 30902 1 23 . 1 . 1 5 5 VAL C C 13 173.271 0 . 1 . . . . A 5 VAL C . 30902 1 24 . 1 . 1 5 5 VAL CA C 13 61.482 0.046 . 1 . . . . A 5 VAL CA . 30902 1 25 . 1 . 1 5 5 VAL CB C 13 33.21 0.122 . 1 . . . . A 5 VAL CB . 30902 1 26 . 1 . 1 5 5 VAL N N 15 128.082 0.055 . 1 . . . . A 5 VAL N . 30902 1 27 . 1 . 1 6 6 LYS H H 1 9.023 0.006 . 1 . . . . A 6 LYS H . 30902 1 28 . 1 . 1 6 6 LYS HA H 1 5.226 0 . 1 . . . . A 6 LYS HA . 30902 1 29 . 1 . 1 6 6 LYS C C 13 174.79 0 . 1 . . . . A 6 LYS C . 30902 1 30 . 1 . 1 6 6 LYS CA C 13 54.607 0.011 . 1 . . . . A 6 LYS CA . 30902 1 31 . 1 . 1 6 6 LYS CB C 13 34.686 0.085 . 1 . . . . A 6 LYS CB . 30902 1 32 . 1 . 1 6 6 LYS N N 15 127.167 0.048 . 1 . . . . A 6 LYS N . 30902 1 33 . 1 . 1 7 7 ILE H H 1 9.387 0.004 . 1 . . . . A 7 ILE H . 30902 1 34 . 1 . 1 7 7 ILE HA H 1 4.595 0 . 1 . . . . A 7 ILE HA . 30902 1 35 . 1 . 1 7 7 ILE C C 13 174.498 0 . 1 . . . . A 7 ILE C . 30902 1 36 . 1 . 1 7 7 ILE CA C 13 60.56 0.067 . 1 . . . . A 7 ILE CA . 30902 1 37 . 1 . 1 7 7 ILE CB C 13 40.98 0.002 . 1 . . . . A 7 ILE CB . 30902 1 38 . 1 . 1 7 7 ILE N N 15 126.473 0.027 . 1 . . . . A 7 ILE N . 30902 1 39 . 1 . 1 8 8 VAL H H 1 8.952 0.002 . 1 . . . . A 8 VAL H . 30902 1 40 . 1 . 1 8 8 VAL HA H 1 4.562 0 . 1 . . . . A 8 VAL HA . 30902 1 41 . 1 . 1 8 8 VAL C C 13 175.854 0 . 1 . . . . A 8 VAL C . 30902 1 42 . 1 . 1 8 8 VAL CA C 13 61.895 0.006 . 1 . . . . A 8 VAL CA . 30902 1 43 . 1 . 1 8 8 VAL CB C 13 32.624 0.099 . 1 . . . . A 8 VAL CB . 30902 1 44 . 1 . 1 8 8 VAL N N 15 127.338 0.027 . 1 . . . . A 8 VAL N . 30902 1 45 . 1 . 1 9 9 LEU H H 1 9.113 0.004 . 1 . . . . A 9 LEU H . 30902 1 46 . 1 . 1 9 9 LEU HA H 1 4.967 0 . 1 . . . . A 9 LEU HA . 30902 1 47 . 1 . 1 9 9 LEU C C 13 175.961 0 . 1 . . . . A 9 LEU C . 30902 1 48 . 1 . 1 9 9 LEU CA C 13 53.965 0.138 . 1 . . . . A 9 LEU CA . 30902 1 49 . 1 . 1 9 9 LEU CB C 13 42.575 0.034 . 1 . . . . A 9 LEU CB . 30902 1 50 . 1 . 1 9 9 LEU N N 15 127.933 0.062 . 1 . . . . A 9 LEU N . 30902 1 51 . 1 . 1 10 10 ASN H H 1 8.57 0.003 . 1 . . . . A 10 ASN H . 30902 1 52 . 1 . 1 10 10 ASN HA H 1 4.38 0 . 1 . . . . A 10 ASN HA . 30902 1 53 . 1 . 1 10 10 ASN CA C 13 51.316 0 . 1 . . . . A 10 ASN CA . 30902 1 54 . 1 . 1 10 10 ASN CB C 13 38.297 0 . 1 . . . . A 10 ASN CB . 30902 1 55 . 1 . 1 10 10 ASN N N 15 120.101 0.037 . 1 . . . . A 10 ASN N . 30902 1 56 . 1 . 1 12 12 LYS C C 13 178.867 0 . 1 . . . . A 12 LYS C . 30902 1 57 . 1 . 1 12 12 LYS CA C 13 56.905 0 . 1 . . . . A 12 LYS CA . 30902 1 58 . 1 . 1 12 12 LYS CB C 13 32.496 0 . 1 . . . . A 12 LYS CB . 30902 1 59 . 1 . 1 13 13 THR H H 1 8.018 0.004 . 1 . . . . A 13 THR H . 30902 1 60 . 1 . 1 13 13 THR HA H 1 4.04 0 . 1 . . . . A 13 THR HA . 30902 1 61 . 1 . 1 13 13 THR CA C 13 61.933 0 . 1 . . . . A 13 THR CA . 30902 1 62 . 1 . 1 13 13 THR CB C 13 69.754 0 . 1 . . . . A 13 THR CB . 30902 1 63 . 1 . 1 13 13 THR N N 15 114.399 0.026 . 1 . . . . A 13 THR N . 30902 1 64 . 1 . 1 14 14 ASN C C 13 176.035 0 . 1 . . . . A 14 ASN C . 30902 1 65 . 1 . 1 15 15 LYS H H 1 8.002 0 . 1 . . . . A 15 LYS H . 30902 1 66 . 1 . 1 15 15 LYS HA H 1 4.11 0 . 1 . . . . A 15 LYS HA . 30902 1 67 . 1 . 1 15 15 LYS CA C 13 56.862 0 . 1 . . . . A 15 LYS CA . 30902 1 68 . 1 . 1 15 15 LYS CB C 13 32.711 0 . 1 . . . . A 15 LYS CB . 30902 1 69 . 1 . 1 15 15 LYS N N 15 119.17 0 . 1 . . . . A 15 LYS N . 30902 1 70 . 1 . 1 16 16 GLY H H 1 8.412 0 . 1 . . . . A 16 GLY H . 30902 1 71 . 1 . 1 16 16 GLY HA2 H 1 3.91 0 . 1 . . . . A 16 GLY HA2 . 30902 1 72 . 1 . 1 16 16 GLY HA3 H 1 3.91 0 . 1 . . . . A 16 GLY HA3 . 30902 1 73 . 1 . 1 16 16 GLY C C 13 175.434 0 . 1 . . . . A 16 GLY C . 30902 1 74 . 1 . 1 16 16 GLY CA C 13 45.904 0.601 . 1 . . . . A 16 GLY CA . 30902 1 75 . 1 . 1 16 16 GLY N N 15 109.86 0 . 1 . . . . A 16 GLY N . 30902 1 76 . 1 . 1 17 17 GLU H H 1 7.976 0.005 . 1 . . . . A 17 GLU H . 30902 1 77 . 1 . 1 17 17 GLU HA H 1 4.21 0.146 . 1 . . . . A 17 GLU HA . 30902 1 78 . 1 . 1 17 17 GLU C C 13 177.389 0 . 1 . . . . A 17 GLU C . 30902 1 79 . 1 . 1 17 17 GLU CA C 13 57.005 0.324 . 1 . . . . A 17 GLU CA . 30902 1 80 . 1 . 1 17 17 GLU CB C 13 30.219 0.121 . 1 . . . . A 17 GLU CB . 30902 1 81 . 1 . 1 17 17 GLU N N 15 119.952 0.057 . 1 . . . . A 17 GLU N . 30902 1 82 . 1 . 1 18 18 LEU H H 1 7.849 0.01 . 1 . . . . A 18 LEU H . 30902 1 83 . 1 . 1 18 18 LEU C C 13 177.475 0 . 1 . . . . A 18 LEU C . 30902 1 84 . 1 . 1 18 18 LEU CA C 13 55.315 0 . 1 . . . . A 18 LEU CA . 30902 1 85 . 1 . 1 18 18 LEU CB C 13 42.497 0 . 1 . . . . A 18 LEU CB . 30902 1 86 . 1 . 1 18 18 LEU N N 15 121.157 0.058 . 1 . . . . A 18 LEU N . 30902 1 87 . 1 . 1 19 19 THR H H 1 8.175 0.011 . 1 . . . . A 19 THR H . 30902 1 88 . 1 . 1 19 19 THR HA H 1 4.384 0.086 . 1 . . . . A 19 THR HA . 30902 1 89 . 1 . 1 19 19 THR C C 13 174.627 0 . 1 . . . . A 19 THR C . 30902 1 90 . 1 . 1 19 19 THR CA C 13 61.921 0.097 . 1 . . . . A 19 THR CA . 30902 1 91 . 1 . 1 19 19 THR CB C 13 69.943 0.035 . 1 . . . . A 19 THR CB . 30902 1 92 . 1 . 1 19 19 THR N N 15 115.176 0.046 . 1 . . . . A 19 THR N . 30902 1 93 . 1 . 1 20 20 THR H H 1 8.181 0.009 . 1 . . . . A 20 THR H . 30902 1 94 . 1 . 1 20 20 THR HA H 1 4.391 0 . 1 . . . . A 20 THR HA . 30902 1 95 . 1 . 1 20 20 THR C C 13 175.928 0 . 1 . . . . A 20 THR C . 30902 1 96 . 1 . 1 20 20 THR CA C 13 62.292 0 . 1 . . . . A 20 THR CA . 30902 1 97 . 1 . 1 20 20 THR CB C 13 69.861 0 . 1 . . . . A 20 THR CB . 30902 1 98 . 1 . 1 20 20 THR N N 15 116.058 0.062 . 1 . . . . A 20 THR N . 30902 1 99 . 1 . 1 21 21 GLU H H 1 8.241 0 . 1 . . . . A 21 GLU H . 30902 1 100 . 1 . 1 21 21 GLU HA H 1 4.569 0 . 1 . . . . A 21 GLU HA . 30902 1 101 . 1 . 1 21 21 GLU C C 13 176.09 0 . 1 . . . . A 21 GLU C . 30902 1 102 . 1 . 1 21 21 GLU CA C 13 56.553 0.055 . 1 . . . . A 21 GLU CA . 30902 1 103 . 1 . 1 21 21 GLU CB C 13 30.114 0.078 . 1 . . . . A 21 GLU CB . 30902 1 104 . 1 . 1 21 21 GLU N N 15 120.378 0 . 1 . . . . A 21 GLU N . 30902 1 105 . 1 . 1 22 22 ALA H H 1 8.303 0.002 . 1 . . . . A 22 ALA H . 30902 1 106 . 1 . 1 22 22 ALA HA H 1 4.299 0 . 1 . . . . A 22 ALA HA . 30902 1 107 . 1 . 1 22 22 ALA C C 13 177.943 0 . 1 . . . . A 22 ALA C . 30902 1 108 . 1 . 1 22 22 ALA CA C 13 52.752 0.048 . 1 . . . . A 22 ALA CA . 30902 1 109 . 1 . 1 22 22 ALA CB C 13 19.072 0.009 . 1 . . . . A 22 ALA CB . 30902 1 110 . 1 . 1 22 22 ALA N N 15 125.394 0.054 . 1 . . . . A 22 ALA N . 30902 1 111 . 1 . 1 23 23 VAL H H 1 8.103 0.005 . 1 . . . . A 23 VAL H . 30902 1 112 . 1 . 1 23 23 VAL HA H 1 4.148 0 . 1 . . . . A 23 VAL HA . 30902 1 113 . 1 . 1 23 23 VAL CA C 13 62.335 0 . 1 . . . . A 23 VAL CA . 30902 1 114 . 1 . 1 23 23 VAL CB C 13 32.599 0 . 1 . . . . A 23 VAL CB . 30902 1 115 . 1 . 1 23 23 VAL N N 15 119.657 0.035 . 1 . . . . A 23 VAL N . 30902 1 116 . 1 . 1 24 24 ASP H H 1 8.479 0 . 1 . . . . A 24 ASP H . 30902 1 117 . 1 . 1 24 24 ASP C C 13 179.602 0 . 1 . . . . A 24 ASP C . 30902 1 118 . 1 . 1 24 24 ASP CA C 13 54.76 0 . 1 . . . . A 24 ASP CA . 30902 1 119 . 1 . 1 24 24 ASP CB C 13 42.81 0 . 1 . . . . A 24 ASP CB . 30902 1 120 . 1 . 1 24 24 ASP N N 15 127.768 0 . 1 . . . . A 24 ASP N . 30902 1 121 . 1 . 1 25 25 ALA H H 1 8.347 0.006 . 1 . . . . A 25 ALA H . 30902 1 122 . 1 . 1 25 25 ALA HA H 1 3.91 0 . 1 . . . . A 25 ALA HA . 30902 1 123 . 1 . 1 25 25 ALA C C 13 178.415 0 . 1 . . . . A 25 ALA C . 30902 1 124 . 1 . 1 25 25 ALA CA C 13 55.572 0.121 . 1 . . . . A 25 ALA CA . 30902 1 125 . 1 . 1 25 25 ALA CB C 13 17.957 0.531 . 1 . . . . A 25 ALA CB . 30902 1 126 . 1 . 1 25 25 ALA N N 15 124.079 0.01 . 1 . . . . A 25 ALA N . 30902 1 127 . 1 . 1 26 26 ALA H H 1 7.935 0.004 . 1 . . . . A 26 ALA H . 30902 1 128 . 1 . 1 26 26 ALA HA H 1 4.417 0 . 1 . . . . A 26 ALA HA . 30902 1 129 . 1 . 1 26 26 ALA C C 13 180.761 0 . 1 . . . . A 26 ALA C . 30902 1 130 . 1 . 1 26 26 ALA CA C 13 55.687 0.203 . 1 . . . . A 26 ALA CA . 30902 1 131 . 1 . 1 26 26 ALA CB C 13 18.315 0.304 . 1 . . . . A 26 ALA CB . 30902 1 132 . 1 . 1 26 26 ALA N N 15 119.6 0.003 . 1 . . . . A 26 ALA N . 30902 1 133 . 1 . 1 27 27 THR H H 1 8.278 0.196 . 1 . . . . A 27 THR H . 30902 1 134 . 1 . 1 27 27 THR C C 13 175.359 0 . 1 . . . . A 27 THR C . 30902 1 135 . 1 . 1 27 27 THR CA C 13 62.953 0 . 1 . . . . A 27 THR CA . 30902 1 136 . 1 . 1 27 27 THR CB C 13 69.138 0.284 . 1 . . . . A 27 THR CB . 30902 1 137 . 1 . 1 27 27 THR N N 15 116.557 0.039 . 1 . . . . A 27 THR N . 30902 1 138 . 1 . 1 28 28 ALA H H 1 7.903 0.002 . 1 . . . . A 28 ALA H . 30902 1 139 . 1 . 1 28 28 ALA HA H 1 4.128 0.007 . 1 . . . . A 28 ALA HA . 30902 1 140 . 1 . 1 28 28 ALA C C 13 179.731 0 . 1 . . . . A 28 ALA C . 30902 1 141 . 1 . 1 28 28 ALA CA C 13 55.358 0.243 . 1 . . . . A 28 ALA CA . 30902 1 142 . 1 . 1 28 28 ALA CB C 13 17.628 0.304 . 1 . . . . A 28 ALA CB . 30902 1 143 . 1 . 1 28 28 ALA N N 15 124.918 0.019 . 1 . . . . A 28 ALA N . 30902 1 144 . 1 . 1 29 29 LEU H H 1 7.93 0.006 . 1 . . . . A 29 LEU H . 30902 1 145 . 1 . 1 29 29 LEU HA H 1 3.758 0 . 1 . . . . A 29 LEU HA . 30902 1 146 . 1 . 1 29 29 LEU C C 13 178.743 0 . 1 . . . . A 29 LEU C . 30902 1 147 . 1 . 1 29 29 LEU CA C 13 58.731 0.107 . 1 . . . . A 29 LEU CA . 30902 1 148 . 1 . 1 29 29 LEU CB C 13 41.07 0.064 . 1 . . . . A 29 LEU CB . 30902 1 149 . 1 . 1 29 29 LEU N N 15 117.095 0.015 . 1 . . . . A 29 LEU N . 30902 1 150 . 1 . 1 30 30 LYS H H 1 7.751 0.002 . 1 . . . . A 30 LYS H . 30902 1 151 . 1 . 1 30 30 LYS HA H 1 4.145 0 . 1 . . . . A 30 LYS HA . 30902 1 152 . 1 . 1 30 30 LYS C C 13 180.418 0 . 1 . . . . A 30 LYS C . 30902 1 153 . 1 . 1 30 30 LYS CA C 13 59.44 0 . 1 . . . . A 30 LYS CA . 30902 1 154 . 1 . 1 30 30 LYS CB C 13 32.324 0.215 . 1 . . . . A 30 LYS CB . 30902 1 155 . 1 . 1 30 30 LYS N N 15 119.596 0.003 . 1 . . . . A 30 LYS N . 30902 1 156 . 1 . 1 31 31 ASN H H 1 8.491 0.005 . 1 . . . . A 31 ASN H . 30902 1 157 . 1 . 1 31 31 ASN C C 13 176.564 0 . 1 . . . . A 31 ASN C . 30902 1 158 . 1 . 1 31 31 ASN CA C 13 55.414 0.173 . 1 . . . . A 31 ASN CA . 30902 1 159 . 1 . 1 31 31 ASN CB C 13 37.822 0.192 . 1 . . . . A 31 ASN CB . 30902 1 160 . 1 . 1 31 31 ASN N N 15 119.75 0.015 . 1 . . . . A 31 ASN N . 30902 1 161 . 1 . 1 32 32 PHE H H 1 7.922 0.003 . 1 . . . . A 32 PHE H . 30902 1 162 . 1 . 1 32 32 PHE HA H 1 4.214 0 . 1 . . . . A 32 PHE HA . 30902 1 163 . 1 . 1 32 32 PHE C C 13 175.1 0 . 1 . . . . A 32 PHE C . 30902 1 164 . 1 . 1 32 32 PHE CA C 13 58.85 0.037 . 1 . . . . A 32 PHE CA . 30902 1 165 . 1 . 1 32 32 PHE CB C 13 39.59 0.126 . 1 . . . . A 32 PHE CB . 30902 1 166 . 1 . 1 32 32 PHE N N 15 118.4 0.037 . 1 . . . . A 32 PHE N . 30902 1 167 . 1 . 1 33 33 GLY H H 1 7.851 0.002 . 1 . . . . A 33 GLY H . 30902 1 168 . 1 . 1 33 33 GLY HA2 H 1 4.063 0 . 1 . . . . A 33 GLY HA2 . 30902 1 169 . 1 . 1 33 33 GLY HA3 H 1 4.063 0 . 1 . . . . A 33 GLY HA3 . 30902 1 170 . 1 . 1 33 33 GLY C C 13 174.433 0 . 1 . . . . A 33 GLY C . 30902 1 171 . 1 . 1 33 33 GLY CA C 13 45.819 0.334 . 1 . . . . A 33 GLY CA . 30902 1 172 . 1 . 1 33 33 GLY N N 15 105.896 0.013 . 1 . . . . A 33 GLY N . 30902 1 173 . 1 . 1 34 34 ALA H H 1 8.002 0.003 . 1 . . . . A 34 ALA H . 30902 1 174 . 1 . 1 34 34 ALA HA H 1 4.65 0 . 1 . . . . A 34 ALA HA . 30902 1 175 . 1 . 1 34 34 ALA C C 13 176.822 0 . 1 . . . . A 34 ALA C . 30902 1 176 . 1 . 1 34 34 ALA CA C 13 51.984 0.022 . 1 . . . . A 34 ALA CA . 30902 1 177 . 1 . 1 34 34 ALA CB C 13 20.743 0.236 . 1 . . . . A 34 ALA CB . 30902 1 178 . 1 . 1 34 34 ALA N N 15 121.933 0.015 . 1 . . . . A 34 ALA N . 30902 1 179 . 1 . 1 35 35 LYS H H 1 8.499 0.002 . 1 . . . . A 35 LYS H . 30902 1 180 . 1 . 1 35 35 LYS HA H 1 4.485 0 . 1 . . . . A 35 LYS HA . 30902 1 181 . 1 . 1 35 35 LYS CA C 13 55.358 0 . 1 . . . . A 35 LYS CA . 30902 1 182 . 1 . 1 35 35 LYS CB C 13 33.699 0 . 1 . . . . A 35 LYS CB . 30902 1 183 . 1 . 1 35 35 LYS N N 15 121.443 0.002 . 1 . . . . A 35 LYS N . 30902 1 184 . 1 . 1 36 36 ALA C C 13 179.817 0 . 1 . . . . A 36 ALA C . 30902 1 185 . 1 . 1 36 36 ALA CA C 13 55.959 0 . 1 . . . . A 36 ALA CA . 30902 1 186 . 1 . 1 36 36 ALA CB C 13 17.928 0.215 . 1 . . . . A 36 ALA CB . 30902 1 187 . 1 . 1 37 37 GLN H H 1 7.96 0.015 . 1 . . . . A 37 GLN H . 30902 1 188 . 1 . 1 37 37 GLN C C 13 176.4 0 . 1 . . . . A 37 GLN C . 30902 1 189 . 1 . 1 37 37 GLN CA C 13 58.924 0 . 1 . . . . A 37 GLN CA . 30902 1 190 . 1 . 1 37 37 GLN N N 15 117.281 0.069 . 1 . . . . A 37 GLN N . 30902 1 191 . 1 . 1 38 38 ASP HA H 1 4.532 0 . 1 . . . . A 38 ASP HA . 30902 1 192 . 1 . 1 38 38 ASP C C 13 175.82 0 . 1 . . . . A 38 ASP C . 30902 1 193 . 1 . 1 38 38 ASP CA C 13 54.756 0 . 1 . . . . A 38 ASP CA . 30902 1 194 . 1 . 1 38 38 ASP CB C 13 42.294 0 . 1 . . . . A 38 ASP CB . 30902 1 195 . 1 . 1 38 38 ASP N N 15 123.064 0 . 1 . . . . A 38 ASP N . 30902 1 196 . 1 . 1 39 39 VAL H H 1 8.141 0.002 . 1 . . . . A 39 VAL H . 30902 1 197 . 1 . 1 39 39 VAL HA H 1 4.145 0 . 1 . . . . A 39 VAL HA . 30902 1 198 . 1 . 1 39 39 VAL C C 13 176.572 0 . 1 . . . . A 39 VAL C . 30902 1 199 . 1 . 1 39 39 VAL CA C 13 62.563 0.101 . 1 . . . . A 39 VAL CA . 30902 1 200 . 1 . 1 39 39 VAL CB C 13 32.668 0.265 . 1 . . . . A 39 VAL CB . 30902 1 201 . 1 . 1 39 39 VAL N N 15 119.389 0.053 . 1 . . . . A 39 VAL N . 30902 1 202 . 1 . 1 40 40 GLY H H 1 8.457 0.003 . 1 . . . . A 40 GLY H . 30902 1 203 . 1 . 1 40 40 GLY HA2 H 1 3.957 0 . 1 . . . . A 40 GLY HA2 . 30902 1 204 . 1 . 1 40 40 GLY HA3 H 1 3.957 0 . 1 . . . . A 40 GLY HA3 . 30902 1 205 . 1 . 1 40 40 GLY C C 13 177.84 0 . 1 . . . . A 40 GLY C . 30902 1 206 . 1 . 1 40 40 GLY CA C 13 45.245 0.101 . 1 . . . . A 40 GLY CA . 30902 1 207 . 1 . 1 40 40 GLY N N 15 112.226 0.073 . 1 . . . . A 40 GLY N . 30902 1 208 . 1 . 1 41 41 VAL H H 1 8.058 0 . 1 . . . . A 41 VAL H . 30902 1 209 . 1 . 1 41 41 VAL HA H 1 4.098 0 . 1 . . . . A 41 VAL HA . 30902 1 210 . 1 . 1 41 41 VAL CA C 13 62.62 0 . 1 . . . . A 41 VAL CA . 30902 1 211 . 1 . 1 41 41 VAL CB C 13 32.711 0 . 1 . . . . A 41 VAL CB . 30902 1 212 . 1 . 1 41 41 VAL N N 15 119.302 0 . 1 . . . . A 41 VAL N . 30902 1 213 . 1 . 1 42 42 ASP C C 13 176.529 0 . 1 . . . . A 42 ASP C . 30902 1 214 . 1 . 1 42 42 ASP CA C 13 54.756 0 . 1 . . . . A 42 ASP CA . 30902 1 215 . 1 . 1 42 42 ASP CB C 13 41.434 0 . 1 . . . . A 42 ASP CB . 30902 1 216 . 1 . 1 43 43 GLY H H 1 8.103 0.003 . 1 . . . . A 43 GLY H . 30902 1 217 . 1 . 1 43 43 GLY HA2 H 1 3.78 0 . 1 . . . . A 43 GLY HA2 . 30902 1 218 . 1 . 1 43 43 GLY HA3 H 1 3.78 0 . 1 . . . . A 43 GLY HA3 . 30902 1 219 . 1 . 1 43 43 GLY CA C 13 45.173 0 . 1 . . . . A 43 GLY CA . 30902 1 220 . 1 . 1 43 43 GLY N N 15 109.094 0.034 . 1 . . . . A 43 GLY N . 30902 1 221 . 1 . 1 44 44 ALA C C 13 177.317 0 . 1 . . . . A 44 ALA C . 30902 1 222 . 1 . 1 44 44 ALA CA C 13 52.564 0.602 . 1 . . . . A 44 ALA CA . 30902 1 223 . 1 . 1 44 44 ALA CB C 13 20.421 0.43 . 1 . . . . A 44 ALA CB . 30902 1 224 . 1 . 1 45 45 TRP H H 1 8.536 0.066 . 1 . . . . A 45 TRP H . 30902 1 225 . 1 . 1 45 45 TRP HA H 1 4.427 0 . 1 . . . . A 45 TRP HA . 30902 1 226 . 1 . 1 45 45 TRP C C 13 174.51 0 . 1 . . . . A 45 TRP C . 30902 1 227 . 1 . 1 45 45 TRP N N 15 120.824 0.699 . 1 . . . . A 45 TRP N . 30902 1 228 . 1 . 1 46 46 THR H H 1 9.096 0 . 1 . . . . A 46 THR H . 30902 1 229 . 1 . 1 46 46 THR HA H 1 4.697 0 . 1 . . . . A 46 THR HA . 30902 1 230 . 1 . 1 46 46 THR N N 15 124.726 0 . 1 . . . . A 46 THR N . 30902 1 231 . 1 . 1 50 50 PRO C C 13 177.597 0 . 1 . . . . A 50 PRO C . 30902 1 232 . 1 . 1 50 50 PRO CA C 13 64.167 0 . 1 . . . . A 50 PRO CA . 30902 1 233 . 1 . 1 50 50 PRO CB C 13 31.894 0 . 1 . . . . A 50 PRO CB . 30902 1 234 . 1 . 1 51 51 THR H H 1 8.375 0.007 . 1 . . . . A 51 THR H . 30902 1 235 . 1 . 1 51 51 THR HA H 1 4.274 0 . 1 . . . . A 51 THR HA . 30902 1 236 . 1 . 1 51 51 THR CA C 13 63.394 0 . 1 . . . . A 51 THR CA . 30902 1 237 . 1 . 1 51 51 THR CB C 13 69.066 0 . 1 . . . . A 51 THR CB . 30902 1 238 . 1 . 1 51 51 THR N N 15 111.222 0.03 . 1 . . . . A 51 THR N . 30902 1 239 . 1 . 1 52 52 LYS CA C 13 56.432 0 . 1 . . . . A 52 LYS CA . 30902 1 240 . 1 . 1 52 52 LYS CB C 13 32.625 0 . 1 . . . . A 52 LYS CB . 30902 1 241 . 1 . 1 53 53 THR H H 1 7.76 0 . 1 . . . . A 53 THR H . 30902 1 242 . 1 . 1 53 53 THR CA C 13 62.19 0 . 1 . . . . A 53 THR CA . 30902 1 243 . 1 . 1 53 53 THR CB C 13 70.14 0 . 1 . . . . A 53 THR CB . 30902 1 244 . 1 . 1 55 55 PRO C C 13 179.645 0 . 1 . . . . A 55 PRO C . 30902 1 245 . 1 . 1 56 56 VAL H H 1 8.087 0 . 1 . . . . A 56 VAL H . 30902 1 246 . 1 . 1 56 56 VAL HA H 1 4.051 0 . 1 . . . . A 56 VAL HA . 30902 1 247 . 1 . 1 56 56 VAL C C 13 177.346 0 . 1 . . . . A 56 VAL C . 30902 1 248 . 1 . 1 56 56 VAL CA C 13 64.597 0 . 1 . . . . A 56 VAL CA . 30902 1 249 . 1 . 1 56 56 VAL CB C 13 32.668 0 . 1 . . . . A 56 VAL CB . 30902 1 250 . 1 . 1 57 57 GLY H H 1 8.342 0 . 1 . . . . A 57 GLY H . 30902 1 251 . 1 . 1 57 57 GLY HA2 H 1 4.251 0 . 1 . . . . A 57 GLY HA2 . 30902 1 252 . 1 . 1 57 57 GLY HA3 H 1 4.251 0 . 1 . . . . A 57 GLY HA3 . 30902 1 253 . 1 . 1 57 57 GLY C C 13 172.92 0 . 1 . . . . A 57 GLY C . 30902 1 254 . 1 . 1 57 57 GLY CA C 13 45.431 0 . 1 . . . . A 57 GLY CA . 30902 1 255 . 1 . 1 57 57 GLY N N 15 109.949 0 . 1 . . . . A 57 GLY N . 30902 1 256 . 1 . 1 58 58 TYR H H 1 8.351 0 . 1 . . . . A 58 TYR H . 30902 1 257 . 1 . 1 59 59 ARG C C 13 174.476 0 . 1 . . . . A 59 ARG C . 30902 1 258 . 1 . 1 59 59 ARG CA C 13 54.756 0 . 1 . . . . A 59 ARG CA . 30902 1 259 . 1 . 1 59 59 ARG CB C 13 32.969 0.258 . 1 . . . . A 59 ARG CB . 30902 1 260 . 1 . 1 60 60 LEU H H 1 9.123 0.006 . 1 . . . . A 60 LEU H . 30902 1 261 . 1 . 1 60 60 LEU HA H 1 4.697 0 . 1 . . . . A 60 LEU HA . 30902 1 262 . 1 . 1 60 60 LEU C C 13 174.982 0 . 1 . . . . A 60 LEU C . 30902 1 263 . 1 . 1 60 60 LEU CA C 13 53.811 0.122 . 1 . . . . A 60 LEU CA . 30902 1 264 . 1 . 1 60 60 LEU CB C 13 44.901 0.142 . 1 . . . . A 60 LEU CB . 30902 1 265 . 1 . 1 60 60 LEU N N 15 125.348 0.01 . 1 . . . . A 60 LEU N . 30902 1 266 . 1 . 1 61 61 ILE H H 1 8.235 0.006 . 1 . . . . A 61 ILE H . 30902 1 267 . 1 . 1 61 61 ILE C C 13 173.93 0 . 1 . . . . A 61 ILE C . 30902 1 268 . 1 . 1 61 61 ILE CA C 13 59.841 0.041 . 1 . . . . A 61 ILE CA . 30902 1 269 . 1 . 1 61 61 ILE CB C 13 40.389 0.081 . 1 . . . . A 61 ILE CB . 30902 1 270 . 1 . 1 61 61 ILE N N 15 121.561 0 . 1 . . . . A 61 ILE N . 30902 1 271 . 1 . 1 62 62 PHE H H 1 8.902 0.005 . 1 . . . . A 62 PHE H . 30902 1 272 . 1 . 1 62 62 PHE HA H 1 5.377 0 . 1 . . . . A 62 PHE HA . 30902 1 273 . 1 . 1 62 62 PHE C C 13 175.918 0 . 1 . . . . A 62 PHE C . 30902 1 274 . 1 . 1 62 62 PHE CA C 13 56.195 0.065 . 1 . . . . A 62 PHE CA . 30902 1 275 . 1 . 1 62 62 PHE CB C 13 42.895 0.043 . 1 . . . . A 62 PHE CB . 30902 1 276 . 1 . 1 62 62 PHE N N 15 123.789 0.013 . 1 . . . . A 62 PHE N . 30902 1 277 . 1 . 1 63 63 LYS H H 1 8.931 0.014 . 1 . . . . A 63 LYS H . 30902 1 278 . 1 . 1 63 63 LYS HA H 1 5.368 0 . 1 . . . . A 63 LYS HA . 30902 1 279 . 1 . 1 63 63 LYS C C 13 176.263 0 . 1 . . . . A 63 LYS C . 30902 1 280 . 1 . 1 63 63 LYS CA C 13 55.579 0.158 . 1 . . . . A 63 LYS CA . 30902 1 281 . 1 . 1 63 63 LYS CB C 13 34.197 0.271 . 1 . . . . A 63 LYS CB . 30902 1 282 . 1 . 1 63 63 LYS N N 15 123.962 0.003 . 1 . . . . A 63 LYS N . 30902 1 283 . 1 . 1 64 64 VAL H H 1 9.221 0.004 . 1 . . . . A 64 VAL H . 30902 1 284 . 1 . 1 64 64 VAL HA H 1 5.143 0 . 1 . . . . A 64 VAL HA . 30902 1 285 . 1 . 1 64 64 VAL C C 13 173.163 0 . 1 . . . . A 64 VAL C . 30902 1 286 . 1 . 1 64 64 VAL CA C 13 58.924 0.043 . 1 . . . . A 64 VAL CA . 30902 1 287 . 1 . 1 64 64 VAL CB C 13 36.213 0.108 . 1 . . . . A 64 VAL CB . 30902 1 288 . 1 . 1 64 64 VAL N N 15 117.679 0.006 . 1 . . . . A 64 VAL N . 30902 1 289 . 1 . 1 65 65 GLU H H 1 8.715 0.006 . 1 . . . . A 65 GLU H . 30902 1 290 . 1 . 1 65 65 GLU HA H 1 5.542 0 . 1 . . . . A 65 GLU HA . 30902 1 291 . 1 . 1 65 65 GLU C C 13 175.897 0 . 1 . . . . A 65 GLU C . 30902 1 292 . 1 . 1 65 65 GLU CA C 13 54.691 0.151 . 1 . . . . A 65 GLU CA . 30902 1 293 . 1 . 1 65 65 GLU CB C 13 31.142 0.065 . 1 . . . . A 65 GLU CB . 30902 1 294 . 1 . 1 65 65 GLU N N 15 124.62 0.01 . 1 . . . . A 65 GLU N . 30902 1 295 . 1 . 1 66 66 MET H H 1 8.999 0.006 . 1 . . . . A 66 MET H . 30902 1 296 . 1 . 1 66 66 MET HA H 1 5.037 0 . 1 . . . . A 66 MET HA . 30902 1 297 . 1 . 1 66 66 MET CA C 13 54.713 0 . 1 . . . . A 66 MET CA . 30902 1 298 . 1 . 1 66 66 MET CB C 13 35.031 0 . 1 . . . . A 66 MET CB . 30902 1 299 . 1 . 1 66 66 MET N N 15 123.935 0.01 . 1 . . . . A 66 MET N . 30902 1 300 . 1 . 1 67 67 PRO C C 13 174.611 0 . 1 . . . . A 67 PRO C . 30902 1 301 . 1 . 1 67 67 PRO CA C 13 62.808 0 . 1 . . . . A 67 PRO CA . 30902 1 302 . 1 . 1 67 67 PRO CB C 13 32.589 0 . 1 . . . . A 67 PRO CB . 30902 1 303 . 1 . 1 68 68 GLU H H 1 8.826 0.005 . 1 . . . . A 68 GLU H . 30902 1 304 . 1 . 1 68 68 GLU C C 13 178.028 0 . 1 . . . . A 68 GLU C . 30902 1 305 . 1 . 1 68 68 GLU CA C 13 59.268 0.193 . 1 . . . . A 68 GLU CA . 30902 1 306 . 1 . 1 68 68 GLU CB C 13 30.101 0.027 . 1 . . . . A 68 GLU CB . 30902 1 307 . 1 . 1 68 68 GLU N N 15 124.03 0.077 . 1 . . . . A 68 GLU N . 30902 1 308 . 1 . 1 69 69 ASP H H 1 8.649 0.002 . 1 . . . . A 69 ASP H . 30902 1 309 . 1 . 1 69 69 ASP HA H 1 4.398 0 . 1 . . . . A 69 ASP HA . 30902 1 310 . 1 . 1 69 69 ASP C C 13 177.812 0 . 1 . . . . A 69 ASP C . 30902 1 311 . 1 . 1 69 69 ASP CA C 13 56.03 0.062 . 1 . . . . A 69 ASP CA . 30902 1 312 . 1 . 1 69 69 ASP CB C 13 39.608 0.083 . 1 . . . . A 69 ASP CB . 30902 1 313 . 1 . 1 69 69 ASP N N 15 115.029 0.038 . 1 . . . . A 69 ASP N . 30902 1 314 . 1 . 1 70 70 ARG H H 1 7.412 0.005 . 1 . . . . A 70 ARG H . 30902 1 315 . 1 . 1 70 70 ARG HA H 1 4.542 0 . 1 . . . . A 70 ARG HA . 30902 1 316 . 1 . 1 70 70 ARG C C 13 177.167 0 . 1 . . . . A 70 ARG C . 30902 1 317 . 1 . 1 70 70 ARG CA C 13 56.543 0.104 . 1 . . . . A 70 ARG CA . 30902 1 318 . 1 . 1 70 70 ARG CB C 13 31.262 0.012 . 1 . . . . A 70 ARG CB . 30902 1 319 . 1 . 1 70 70 ARG N N 15 117.283 0.033 . 1 . . . . A 70 ARG N . 30902 1 320 . 1 . 1 71 71 VAL H H 1 7.401 0.008 . 1 . . . . A 71 VAL H . 30902 1 321 . 1 . 1 71 71 VAL C C 13 176.658 0 . 1 . . . . A 71 VAL C . 30902 1 322 . 1 . 1 71 71 VAL CA C 13 66.187 0.122 . 1 . . . . A 71 VAL CA . 30902 1 323 . 1 . 1 71 71 VAL CB C 13 31.408 0.101 . 1 . . . . A 71 VAL CB . 30902 1 324 . 1 . 1 71 71 VAL N N 15 120.362 0.001 . 1 . . . . A 71 VAL N . 30902 1 325 . 1 . 1 72 72 ASN H H 1 8.054 0.002 . 1 . . . . A 72 ASN H . 30902 1 326 . 1 . 1 72 72 ASN HA H 1 4.345 0 . 1 . . . . A 72 ASN HA . 30902 1 327 . 1 . 1 72 72 ASN C C 13 178.184 0 . 1 . . . . A 72 ASN C . 30902 1 328 . 1 . 1 72 72 ASN CA C 13 56.231 0.284 . 1 . . . . A 72 ASN CA . 30902 1 329 . 1 . 1 72 72 ASN CB C 13 37.438 0.182 . 1 . . . . A 72 ASN CB . 30902 1 330 . 1 . 1 72 72 ASN N N 15 118.884 0 . 1 . . . . A 72 ASN N . 30902 1 331 . 1 . 1 73 73 ASP H H 1 7.9 0.005 . 1 . . . . A 73 ASP H . 30902 1 332 . 1 . 1 73 73 ASP HA H 1 4.392 0 . 1 . . . . A 73 ASP HA . 30902 1 333 . 1 . 1 73 73 ASP C C 13 177.963 0 . 1 . . . . A 73 ASP C . 30902 1 334 . 1 . 1 73 73 ASP CA C 13 57.42 0 . 1 . . . . A 73 ASP CA . 30902 1 335 . 1 . 1 73 73 ASP CB C 13 40.747 0.129 . 1 . . . . A 73 ASP CB . 30902 1 336 . 1 . 1 73 73 ASP N N 15 122.028 0.007 . 1 . . . . A 73 ASP N . 30902 1 337 . 1 . 1 74 74 LEU H H 1 7.728 0.005 . 1 . . . . A 74 LEU H . 30902 1 338 . 1 . 1 74 74 LEU HA H 1 4.321 0 . 1 . . . . A 74 LEU HA . 30902 1 339 . 1 . 1 74 74 LEU C C 13 177.991 0 . 1 . . . . A 74 LEU C . 30902 1 340 . 1 . 1 74 74 LEU CA C 13 57.821 0.101 . 1 . . . . A 74 LEU CA . 30902 1 341 . 1 . 1 74 74 LEU CB C 13 40.546 0.081 . 1 . . . . A 74 LEU CB . 30902 1 342 . 1 . 1 74 74 LEU N N 15 122.334 0.013 . 1 . . . . A 74 LEU N . 30902 1 343 . 1 . 1 75 75 ALA H H 1 8.175 0.004 . 1 . . . . A 75 ALA H . 30902 1 344 . 1 . 1 75 75 ALA HA H 1 4.251 0 . 1 . . . . A 75 ALA HA . 30902 1 345 . 1 . 1 75 75 ALA C C 13 178.824 0 . 1 . . . . A 75 ALA C . 30902 1 346 . 1 . 1 75 75 ALA CA C 13 56.127 0.149 . 1 . . . . A 75 ALA CA . 30902 1 347 . 1 . 1 75 75 ALA CB C 13 17.587 0.002 . 1 . . . . A 75 ALA CB . 30902 1 348 . 1 . 1 75 75 ALA N N 15 120.261 0 . 1 . . . . A 75 ALA N . 30902 1 349 . 1 . 1 76 76 ARG H H 1 7.783 0.001 . 1 . . . . A 76 ARG H . 30902 1 350 . 1 . 1 76 76 ARG HA H 1 3.852 0 . 1 . . . . A 76 ARG HA . 30902 1 351 . 1 . 1 76 76 ARG C C 13 178.803 0 . 1 . . . . A 76 ARG C . 30902 1 352 . 1 . 1 76 76 ARG CA C 13 60.075 0.053 . 1 . . . . A 76 ARG CA . 30902 1 353 . 1 . 1 76 76 ARG CB C 13 30.193 0.239 . 1 . . . . A 76 ARG CB . 30902 1 354 . 1 . 1 76 76 ARG N N 15 116.096 0.027 . 1 . . . . A 76 ARG N . 30902 1 355 . 1 . 1 77 77 GLN H H 1 7.747 0.004 . 1 . . . . A 77 GLN H . 30902 1 356 . 1 . 1 77 77 GLN HA H 1 3.94 0 . 1 . . . . A 77 GLN HA . 30902 1 357 . 1 . 1 77 77 GLN C C 13 179.881 0 . 1 . . . . A 77 GLN C . 30902 1 358 . 1 . 1 77 77 GLN CA C 13 59.241 0.049 . 1 . . . . A 77 GLN CA . 30902 1 359 . 1 . 1 77 77 GLN CB C 13 28.695 0.256 . 1 . . . . A 77 GLN CB . 30902 1 360 . 1 . 1 77 77 GLN N N 15 118.187 0.037 . 1 . . . . A 77 GLN N . 30902 1 361 . 1 . 1 78 78 LEU H H 1 8.265 0.008 . 1 . . . . A 78 LEU H . 30902 1 362 . 1 . 1 78 78 LEU HA H 1 3.946 0 . 1 . . . . A 78 LEU HA . 30902 1 363 . 1 . 1 78 78 LEU C C 13 178.119 0 . 1 . . . . A 78 LEU C . 30902 1 364 . 1 . 1 78 78 LEU CA C 13 57.807 0.304 . 1 . . . . A 78 LEU CA . 30902 1 365 . 1 . 1 78 78 LEU CB C 13 42.939 0.06 . 1 . . . . A 78 LEU CB . 30902 1 366 . 1 . 1 78 78 LEU N N 15 119.362 0 . 1 . . . . A 78 LEU N . 30902 1 367 . 1 . 1 79 79 ARG H H 1 7.887 0.009 . 1 . . . . A 79 ARG H . 30902 1 368 . 1 . 1 79 79 ARG HA H 1 3.816 0 . 1 . . . . A 79 ARG HA . 30902 1 369 . 1 . 1 79 79 ARG C C 13 177.131 0 . 1 . . . . A 79 ARG C . 30902 1 370 . 1 . 1 79 79 ARG CA C 13 58.517 0.108 . 1 . . . . A 79 ARG CA . 30902 1 371 . 1 . 1 79 79 ARG CB C 13 30.454 0.064 . 1 . . . . A 79 ARG CB . 30902 1 372 . 1 . 1 79 79 ARG N N 15 114.685 0.012 . 1 . . . . A 79 ARG N . 30902 1 373 . 1 . 1 80 80 GLN H H 1 7.21 0.004 . 1 . . . . A 80 GLN H . 30902 1 374 . 1 . 1 80 80 GLN HA H 1 4.227 0 . 1 . . . . A 80 GLN HA . 30902 1 375 . 1 . 1 80 80 GLN C C 13 174.153 0 . 1 . . . . A 80 GLN C . 30902 1 376 . 1 . 1 80 80 GLN CA C 13 56.153 0.15 . 1 . . . . A 80 GLN CA . 30902 1 377 . 1 . 1 80 80 GLN CB C 13 28.714 0 . 1 . . . . A 80 GLN CB . 30902 1 378 . 1 . 1 80 80 GLN N N 15 114.888 0.035 . 1 . . . . A 80 GLN N . 30902 1 379 . 1 . 1 81 81 ARG H H 1 7.371 0.001 . 1 . . . . A 81 ARG H . 30902 1 380 . 1 . 1 81 81 ARG C C 13 177.948 0 . 1 . . . . A 81 ARG C . 30902 1 381 . 1 . 1 81 81 ARG CA C 13 56.819 0.334 . 1 . . . . A 81 ARG CA . 30902 1 382 . 1 . 1 81 81 ARG CB C 13 30.32 0.264 . 1 . . . . A 81 ARG CB . 30902 1 383 . 1 . 1 81 81 ARG N N 15 120.381 0.061 . 1 . . . . A 81 ARG N . 30902 1 384 . 1 . 1 82 82 ASP H H 1 8.552 0.004 . 1 . . . . A 82 ASP H . 30902 1 385 . 1 . 1 82 82 ASP HA H 1 4.286 0 . 1 . . . . A 82 ASP HA . 30902 1 386 . 1 . 1 82 82 ASP C C 13 177.662 0 . 1 . . . . A 82 ASP C . 30902 1 387 . 1 . 1 82 82 ASP CA C 13 57.479 0.006 . 1 . . . . A 82 ASP CA . 30902 1 388 . 1 . 1 82 82 ASP CB C 13 41.057 0.055 . 1 . . . . A 82 ASP CB . 30902 1 389 . 1 . 1 82 82 ASP N N 15 122.956 0.012 . 1 . . . . A 82 ASP N . 30902 1 390 . 1 . 1 83 83 ASN H H 1 8.871 0.004 . 1 . . . . A 83 ASN H . 30902 1 391 . 1 . 1 83 83 ASN HA H 1 4.708 0 . 1 . . . . A 83 ASN HA . 30902 1 392 . 1 . 1 83 83 ASN C C 13 176.456 0 . 1 . . . . A 83 ASN C . 30902 1 393 . 1 . 1 83 83 ASN CA C 13 53.734 0.163 . 1 . . . . A 83 ASN CA . 30902 1 394 . 1 . 1 83 83 ASN CB C 13 37.898 0.03 . 1 . . . . A 83 ASN CB . 30902 1 395 . 1 . 1 83 83 ASN N N 15 112.935 0.022 . 1 . . . . A 83 ASN N . 30902 1 396 . 1 . 1 84 84 VAL H H 1 7.371 0.004 . 1 . . . . A 84 VAL H . 30902 1 397 . 1 . 1 84 84 VAL HA H 1 3.957 0 . 1 . . . . A 84 VAL HA . 30902 1 398 . 1 . 1 84 84 VAL C C 13 175.574 0 . 1 . . . . A 84 VAL C . 30902 1 399 . 1 . 1 84 84 VAL CA C 13 63.461 0.052 . 1 . . . . A 84 VAL CA . 30902 1 400 . 1 . 1 84 84 VAL CB C 13 32.5 0.094 . 1 . . . . A 84 VAL CB . 30902 1 401 . 1 . 1 84 84 VAL N N 15 121.185 0.077 . 1 . . . . A 84 VAL N . 30902 1 402 . 1 . 1 85 85 SER H H 1 9.31 0.003 . 1 . . . . A 85 SER H . 30902 1 403 . 1 . 1 85 85 SER HA H 1 4.575 0 . 1 . . . . A 85 SER HA . 30902 1 404 . 1 . 1 85 85 SER C C 13 175.014 0 . 1 . . . . A 85 SER C . 30902 1 405 . 1 . 1 85 85 SER CA C 13 59.992 0.05 . 1 . . . . A 85 SER CA . 30902 1 406 . 1 . 1 85 85 SER CB C 13 64.765 0.022 . 1 . . . . A 85 SER CB . 30902 1 407 . 1 . 1 85 85 SER N N 15 123.684 0.037 . 1 . . . . A 85 SER N . 30902 1 408 . 1 . 1 86 86 ARG H H 1 7.806 0.002 . 1 . . . . A 86 ARG H . 30902 1 409 . 1 . 1 86 86 ARG HA H 1 4.588 0 . 1 . . . . A 86 ARG HA . 30902 1 410 . 1 . 1 86 86 ARG C C 13 173.206 0 . 1 . . . . A 86 ARG C . 30902 1 411 . 1 . 1 86 86 ARG CA C 13 55.784 0.168 . 1 . . . . A 86 ARG CA . 30902 1 412 . 1 . 1 86 86 ARG CB C 13 33.834 0.025 . 1 . . . . A 86 ARG CB . 30902 1 413 . 1 . 1 86 86 ARG N N 15 117.653 0.055 . 1 . . . . A 86 ARG N . 30902 1 414 . 1 . 1 87 87 VAL H H 1 8.872 0.002 . 1 . . . . A 87 VAL H . 30902 1 415 . 1 . 1 87 87 VAL HA H 1 5.009 0 . 1 . . . . A 87 VAL HA . 30902 1 416 . 1 . 1 87 87 VAL C C 13 174.907 0 . 1 . . . . A 87 VAL C . 30902 1 417 . 1 . 1 87 87 VAL CA C 13 61.108 0.136 . 1 . . . . A 87 VAL CA . 30902 1 418 . 1 . 1 87 87 VAL CB C 13 34.701 0.149 . 1 . . . . A 87 VAL CB . 30902 1 419 . 1 . 1 87 87 VAL N N 15 122.063 0.049 . 1 . . . . A 87 VAL N . 30902 1 420 . 1 . 1 88 88 GLU H H 1 9.295 0.004 . 1 . . . . A 88 GLU H . 30902 1 421 . 1 . 1 88 88 GLU HA H 1 4.753 0 . 1 . . . . A 88 GLU HA . 30902 1 422 . 1 . 1 88 88 GLU C C 13 174.928 0 . 1 . . . . A 88 GLU C . 30902 1 423 . 1 . 1 88 88 GLU CA C 13 54.741 0.058 . 1 . . . . A 88 GLU CA . 30902 1 424 . 1 . 1 88 88 GLU CB C 13 32.984 0.071 . 1 . . . . A 88 GLU CB . 30902 1 425 . 1 . 1 88 88 GLU N N 15 127.743 0.041 . 1 . . . . A 88 GLU N . 30902 1 426 . 1 . 1 89 89 VAL H H 1 8.898 0.003 . 1 . . . . A 89 VAL H . 30902 1 427 . 1 . 1 89 89 VAL HA H 1 5.003 0 . 1 . . . . A 89 VAL HA . 30902 1 428 . 1 . 1 89 89 VAL C C 13 175.703 0 . 1 . . . . A 89 VAL C . 30902 1 429 . 1 . 1 89 89 VAL CA C 13 61.69 0.02 . 1 . . . . A 89 VAL CA . 30902 1 430 . 1 . 1 89 89 VAL CB C 13 33.395 0.079 . 1 . . . . A 89 VAL CB . 30902 1 431 . 1 . 1 89 89 VAL N N 15 126.62 0.032 . 1 . . . . A 89 VAL N . 30902 1 432 . 1 . 1 90 90 THR H H 1 8.931 0.003 . 1 . . . . A 90 THR H . 30902 1 433 . 1 . 1 90 90 THR HA H 1 4.739 0 . 1 . . . . A 90 THR HA . 30902 1 434 . 1 . 1 90 90 THR CA C 13 60.845 0.05 . 1 . . . . A 90 THR CA . 30902 1 435 . 1 . 1 90 90 THR CB C 13 71.596 0.03 . 1 . . . . A 90 THR CB . 30902 1 436 . 1 . 1 90 90 THR N N 15 121.637 0.034 . 1 . . . . A 90 THR N . 30902 1 437 . 1 . 1 91 91 ARG H H 1 9.136 0.005 . 1 . . . . A 91 ARG H . 30902 1 438 . 1 . 1 91 91 ARG HA H 1 4.004 0 . 1 . . . . A 91 ARG HA . 30902 1 439 . 1 . 1 91 91 ARG C C 13 175.509 0 . 1 . . . . A 91 ARG C . 30902 1 440 . 1 . 1 91 91 ARG CA C 13 57.122 0.055 . 1 . . . . A 91 ARG CA . 30902 1 441 . 1 . 1 91 91 ARG CB C 13 30.421 0.121 . 1 . . . . A 91 ARG CB . 30902 1 442 . 1 . 1 91 91 ARG N N 15 127.548 0.038 . 1 . . . . A 91 ARG N . 30902 1 443 . 1 . 1 92 92 TYR H H 1 8.993 0.002 . 1 . . . . A 92 TYR H . 30902 1 444 . 1 . 1 92 92 TYR HA H 1 4.424 0 . 1 . . . . A 92 TYR HA . 30902 1 445 . 1 . 1 92 92 TYR CA C 13 58.946 0.15 . 1 . . . . A 92 TYR CA . 30902 1 446 . 1 . 1 92 92 TYR CB C 13 39.725 0.053 . 1 . . . . A 92 TYR CB . 30902 1 447 . 1 . 1 92 92 TYR N N 15 129.017 0.045 . 1 . . . . A 92 TYR N . 30902 1 448 . 1 . 1 93 93 LYS H H 1 7.558 0.004 . 1 . . . . A 93 LYS H . 30902 1 449 . 1 . 1 93 93 LYS HA H 1 3.946 0 . 1 . . . . A 93 LYS HA . 30902 1 450 . 1 . 1 93 93 LYS CA C 13 58.28 0 . 1 . . . . A 93 LYS CA . 30902 1 451 . 1 . 1 93 93 LYS CB C 13 34.817 0 . 1 . . . . A 93 LYS CB . 30902 1 452 . 1 . 1 93 93 LYS N N 15 127.142 0.034 . 1 . . . . A 93 LYS N . 30902 1 stop_ save_