data_27120 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27120 _Entry.Title ; Backbone chemical shifts of a circularized type III antifreeze protein from Macrozoarces americanus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-05-31 _Entry.Accession_date 2017-05-31 _Entry.Last_release_date 2017-06-01 _Entry.Original_release_date 2017-06-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 Corey Stevens . . . . 27120 2 David Langelaan . . . . 27120 3 John Allingham . . . . 27120 4 Peter Davies . . . . 27120 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27120 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27120 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 216 27120 '15N chemical shifts' 69 27120 '1H chemical shifts' 69 27120 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 . . 2017-11-03 2017-05-31 update BMRB 'update entry citation' 27120 1 . . 2017-07-06 2017-05-31 original author 'original release' 27120 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27120 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/pro.3228 _Citation.PubMed_ID 28691252 _Citation.Full_citation . _Citation.Title ; Peptide backbone circularization enhances antifreeze protein thermostability. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 26 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 1932 _Citation.Page_last 1941 _Citation.Year 2017 _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 Corey Stevens . A. . . 27120 1 2 Joanna Semrau . . . . 27120 1 3 Dragos Chiriac . . . . 27120 1 4 Morgan Litschko . . . . 27120 1 5 Robert Campbell . L. . . 27120 1 6 David Langelaan . N. . . 27120 1 7 Steven Smith . P. . . 27120 1 8 Peter Davies . L. . . 27120 1 9 John Allingham . S. . . 27120 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27120 _Assembly.ID 1 _Assembly.Name circAFP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 7864.2691 _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 circAFP 1 $circAFP A . yes native no no . . . 27120 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 peptide single . 1 . 1 CYS 1 1 N . 1 . 1 LYS 74 74 C . . . . . . . . . . . . 27120 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_circAFP _Entity.Sf_category entity _Entity.Sf_framecode circAFP _Entity.Entry_ID 27120 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name circAFP _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 ; CWEGAANQASVVANQLIPIN TALTLVMMRSEVVTPVGIPA EDIPRLVSMQVNRAVPLGTT LMPDMVKGYAARGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This is a circularized protein.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . CYS . 27120 1 2 . TRP . 27120 1 3 . GLU . 27120 1 4 . GLY . 27120 1 5 . ALA . 27120 1 6 . ALA . 27120 1 7 . ASN . 27120 1 8 . GLN . 27120 1 9 . ALA . 27120 1 10 . SER . 27120 1 11 . VAL . 27120 1 12 . VAL . 27120 1 13 . ALA . 27120 1 14 . ASN . 27120 1 15 . GLN . 27120 1 16 . LEU . 27120 1 17 . ILE . 27120 1 18 . PRO . 27120 1 19 . ILE . 27120 1 20 . ASN . 27120 1 21 . THR . 27120 1 22 . ALA . 27120 1 23 . LEU . 27120 1 24 . THR . 27120 1 25 . LEU . 27120 1 26 . VAL . 27120 1 27 . MET . 27120 1 28 . MET . 27120 1 29 . ARG . 27120 1 30 . SER . 27120 1 31 . GLU . 27120 1 32 . VAL . 27120 1 33 . VAL . 27120 1 34 . THR . 27120 1 35 . PRO . 27120 1 36 . VAL . 27120 1 37 . GLY . 27120 1 38 . ILE . 27120 1 39 . PRO . 27120 1 40 . ALA . 27120 1 41 . GLU . 27120 1 42 . ASP . 27120 1 43 . ILE . 27120 1 44 . PRO . 27120 1 45 . ARG . 27120 1 46 . LEU . 27120 1 47 . VAL . 27120 1 48 . SER . 27120 1 49 . MET . 27120 1 50 . GLN . 27120 1 51 . VAL . 27120 1 52 . ASN . 27120 1 53 . ARG . 27120 1 54 . ALA . 27120 1 55 . VAL . 27120 1 56 . PRO . 27120 1 57 . LEU . 27120 1 58 . GLY . 27120 1 59 . THR . 27120 1 60 . THR . 27120 1 61 . LEU . 27120 1 62 . MET . 27120 1 63 . PRO . 27120 1 64 . ASP . 27120 1 65 . MET . 27120 1 66 . VAL . 27120 1 67 . LYS . 27120 1 68 . GLY . 27120 1 69 . TYR . 27120 1 70 . ALA . 27120 1 71 . ALA . 27120 1 72 . ARG . 27120 1 73 . GLY . 27120 1 74 . LYS . 27120 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 . CYS 1 1 27120 1 . TRP 2 2 27120 1 . GLU 3 3 27120 1 . GLY 4 4 27120 1 . ALA 5 5 27120 1 . ALA 6 6 27120 1 . ASN 7 7 27120 1 . GLN 8 8 27120 1 . ALA 9 9 27120 1 . SER 10 10 27120 1 . VAL 11 11 27120 1 . VAL 12 12 27120 1 . ALA 13 13 27120 1 . ASN 14 14 27120 1 . GLN 15 15 27120 1 . LEU 16 16 27120 1 . ILE 17 17 27120 1 . PRO 18 18 27120 1 . ILE 19 19 27120 1 . ASN 20 20 27120 1 . THR 21 21 27120 1 . ALA 22 22 27120 1 . LEU 23 23 27120 1 . THR 24 24 27120 1 . LEU 25 25 27120 1 . VAL 26 26 27120 1 . MET 27 27 27120 1 . MET 28 28 27120 1 . ARG 29 29 27120 1 . SER 30 30 27120 1 . GLU 31 31 27120 1 . VAL 32 32 27120 1 . VAL 33 33 27120 1 . THR 34 34 27120 1 . PRO 35 35 27120 1 . VAL 36 36 27120 1 . GLY 37 37 27120 1 . ILE 38 38 27120 1 . PRO 39 39 27120 1 . ALA 40 40 27120 1 . GLU 41 41 27120 1 . ASP 42 42 27120 1 . ILE 43 43 27120 1 . PRO 44 44 27120 1 . ARG 45 45 27120 1 . LEU 46 46 27120 1 . VAL 47 47 27120 1 . SER 48 48 27120 1 . MET 49 49 27120 1 . GLN 50 50 27120 1 . VAL 51 51 27120 1 . ASN 52 52 27120 1 . ARG 53 53 27120 1 . ALA 54 54 27120 1 . VAL 55 55 27120 1 . PRO 56 56 27120 1 . LEU 57 57 27120 1 . GLY 58 58 27120 1 . THR 59 59 27120 1 . THR 60 60 27120 1 . LEU 61 61 27120 1 . MET 62 62 27120 1 . PRO 63 63 27120 1 . ASP 64 64 27120 1 . MET 65 65 27120 1 . VAL 66 66 27120 1 . LYS 67 67 27120 1 . GLY 68 68 27120 1 . TYR 69 69 27120 1 . ALA 70 70 27120 1 . ALA 71 71 27120 1 . ARG 72 72 27120 1 . GLY 73 73 27120 1 . LYS 74 74 27120 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 27120 _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 $circAFP . 8199 organism . 'Macrozoarces americanus' 'ocean pout' . . Eukaryota Metazoa Macrozoarces americanus . . . . . . . . . . . . . 27120 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 27120 _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 $circAFP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET24 . . . 27120 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27120 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 circAFP '[U-100% 13C; U-100% 15N]' . . 1 $circAFP . . 3 . . mM . . . . 27120 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 27120 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27120 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 27120 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 70 . mM 27120 1 pH 7.6 . pH 27120 1 pressure 1 . atm 27120 1 temperature 298 . K 27120 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27120 _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' . . 27120 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27120 2 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27120 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 27120 1 Varian . . 27120 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27120 1 collection 27120 1 'data analysis' 27120 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27120 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 27120 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 27120 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 27120 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27120 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27120 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27120 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27120 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27120 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27120 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.00 . indirect 0.251449530 . . . . . 27120 1 H 1 water protons . . . . ppm 4.878 internal direct 1.000000000 . . . . . 27120 1 N 15 water protons . . . . ppm 0.00 . indirect 0.101329118 . . . . . 27120 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 27120 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 27120 1 2 '3D CBCA(CO)NH' . . . 27120 1 3 '3D HNCO' . . . 27120 1 4 '3D HNCACB' . . . 27120 1 5 '3D HN(CA)CO' . . . 27120 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 27120 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 CYS H H 1 8.415 0.003 . 1 . . 35 . . 1 CYS H . 27120 1 2 . 1 1 1 1 CYS C C 13 174.308 0.006 . 1 . . 153 . . 1 CYS C . 27120 1 3 . 1 1 1 1 CYS CA C 13 58.528 0.001 . 1 . . 152 . . 1 CYS CA . 27120 1 4 . 1 1 1 1 CYS CB C 13 27.587 0.066 . 1 . . 151 . . 1 CYS CB . 27120 1 5 . 1 1 1 1 CYS N N 15 119.797 0.044 . 1 . . 36 . . 1 CYS N . 27120 1 6 . 1 1 2 2 TRP H H 1 8.238 0.005 . 1 . . 128 . . 2 TRP H . 27120 1 7 . 1 1 2 2 TRP HE1 H 1 10.226 . . 1 . . 105 . . 2 TRP HE1 . 27120 1 8 . 1 1 2 2 TRP C C 13 176.126 0.024 . 1 . . 156 . . 2 TRP C . 27120 1 9 . 1 1 2 2 TRP CA C 13 57.607 0.011 . 1 . . 155 . . 2 TRP CA . 27120 1 10 . 1 1 2 2 TRP CB C 13 29.304 0.042 . 1 . . 154 . . 2 TRP CB . 27120 1 11 . 1 1 2 2 TRP N N 15 123.572 0.035 . 1 . . 129 . . 2 TRP N . 27120 1 12 . 1 1 2 2 TRP NE1 N 15 129.734 . . 1 . . 106 . . 2 TRP NE1 . 27120 1 13 . 1 1 3 3 GLU H H 1 8.183 0.01 . 1 . . 124 . . 3 GLU H . 27120 1 14 . 1 1 3 3 GLU C C 13 176.298 0.051 . 1 . . 159 . . 3 GLU C . 27120 1 15 . 1 1 3 3 GLU CA C 13 56.475 0.014 . 1 . . 158 . . 3 GLU CA . 27120 1 16 . 1 1 3 3 GLU CB C 13 30.268 0.053 . 1 . . 157 . . 3 GLU CB . 27120 1 17 . 1 1 3 3 GLU N N 15 123.828 0.037 . 1 . . 125 . . 3 GLU N . 27120 1 18 . 1 1 4 4 GLY H H 1 7.776 0.01 . 1 . . 37 . . 4 GLY H . 27120 1 19 . 1 1 4 4 GLY C C 13 173.625 0.039 . 1 . . 161 . . 4 GLY C . 27120 1 20 . 1 1 4 4 GLY CA C 13 45.053 0.039 . 1 . . 160 . . 4 GLY CA . 27120 1 21 . 1 1 4 4 GLY N N 15 109.687 0.061 . 1 . . 38 . . 4 GLY N . 27120 1 22 . 1 1 5 5 ALA H H 1 8.083 0.001 . 1 . . 101 . . 5 ALA H . 27120 1 23 . 1 1 5 5 ALA C C 13 177.767 0.018 . 1 . . 164 . . 5 ALA C . 27120 1 24 . 1 1 5 5 ALA CA C 13 52.105 0.029 . 1 . . 163 . . 5 ALA CA . 27120 1 25 . 1 1 5 5 ALA CB C 13 19.533 0.039 . 1 . . 162 . . 5 ALA CB . 27120 1 26 . 1 1 5 5 ALA N N 15 123.708 0.019 . 1 . . 102 . . 5 ALA N . 27120 1 27 . 1 1 6 6 ALA H H 1 8.455 0.005 . 1 . . 7 . . 6 ALA H . 27120 1 28 . 1 1 6 6 ALA C C 13 177.846 0.037 . 1 . . 166 . . 6 ALA C . 27120 1 29 . 1 1 6 6 ALA CA C 13 53.018 0.019 . 1 . . 165 . . 6 ALA CA . 27120 1 30 . 1 1 6 6 ALA CB C 13 18.861 0.077 . 1 . . 167 . . 6 ALA CB . 27120 1 31 . 1 1 6 6 ALA N N 15 123.093 0.027 . 1 . . 8 . . 6 ALA N . 27120 1 32 . 1 1 7 7 ASN H H 1 8.458 0.006 . 1 . . 43 . . 7 ASN H . 27120 1 33 . 1 1 7 7 ASN C C 13 174.207 0.018 . 1 . . 170 . . 7 ASN C . 27120 1 34 . 1 1 7 7 ASN CA C 13 52.865 0.101 . 1 . . 169 . . 7 ASN CA . 27120 1 35 . 1 1 7 7 ASN CB C 13 37.999 0.068 . 1 . . 168 . . 7 ASN CB . 27120 1 36 . 1 1 7 7 ASN N N 15 115.837 0.015 . 1 . . 44 . . 7 ASN N . 27120 1 37 . 1 1 8 8 GLN H H 1 7.823 0.003 . 1 . . 65 . . 8 GLN H . 27120 1 38 . 1 1 8 8 GLN C C 13 175.523 0.026 . 1 . . 173 . . 8 GLN C . 27120 1 39 . 1 1 8 8 GLN CA C 13 55.689 0.006 . 1 . . 172 . . 8 GLN CA . 27120 1 40 . 1 1 8 8 GLN CB C 13 29.739 0.042 . 1 . . 171 . . 8 GLN CB . 27120 1 41 . 1 1 8 8 GLN N N 15 118.520 0.032 . 1 . . 66 . . 8 GLN N . 27120 1 42 . 1 1 9 9 ALA H H 1 8.982 0.006 . 1 . . 118 . . 9 ALA H . 27120 1 43 . 1 1 9 9 ALA C C 13 178.048 0.005 . 1 . . 176 . . 9 ALA C . 27120 1 44 . 1 1 9 9 ALA CA C 13 51.885 0.027 . 1 . . 175 . . 9 ALA CA . 27120 1 45 . 1 1 9 9 ALA CB C 13 19.863 0.018 . 1 . . 174 . . 9 ALA CB . 27120 1 46 . 1 1 9 9 ALA N N 15 129.073 0.049 . 1 . . 119 . . 9 ALA N . 27120 1 47 . 1 1 10 10 SER H H 1 9.137 0.007 . 1 . . 47 . . 10 SER H . 27120 1 48 . 1 1 10 10 SER C C 13 171.528 0.068 . 1 . . 179 . . 10 SER C . 27120 1 49 . 1 1 10 10 SER CA C 13 57.698 0.003 . 1 . . 178 . . 10 SER CA . 27120 1 50 . 1 1 10 10 SER CB C 13 66.600 0.029 . 1 . . 177 . . 10 SER CB . 27120 1 51 . 1 1 10 10 SER N N 15 119.066 0.036 . 1 . . 48 . . 10 SER N . 27120 1 52 . 1 1 11 11 VAL H H 1 8.149 0.005 . 1 . . 29 . . 11 VAL H . 27120 1 53 . 1 1 11 11 VAL C C 13 174.354 0.034 . 1 . . 182 . . 11 VAL C . 27120 1 54 . 1 1 11 11 VAL CA C 13 63.071 0.04 . 1 . . 181 . . 11 VAL CA . 27120 1 55 . 1 1 11 11 VAL CB C 13 31.870 0.082 . 1 . . 180 . . 11 VAL CB . 27120 1 56 . 1 1 11 11 VAL N N 15 121.199 0.027 . 1 . . 30 . . 11 VAL N . 27120 1 57 . 1 1 12 12 VAL H H 1 9.042 0.005 . 1 . . 51 . . 12 VAL H . 27120 1 58 . 1 1 12 12 VAL C C 13 175.280 0.033 . 1 . . 185 . . 12 VAL C . 27120 1 59 . 1 1 12 12 VAL CA C 13 59.809 0.023 . 1 . . 184 . . 12 VAL CA . 27120 1 60 . 1 1 12 12 VAL CB C 13 35.753 0.042 . 1 . . 183 . . 12 VAL CB . 27120 1 61 . 1 1 12 12 VAL N N 15 127.515 0.068 . 1 . . 52 . . 12 VAL N . 27120 1 62 . 1 1 13 13 ALA H H 1 8.357 0.004 . 1 . . 85 . . 13 ALA H . 27120 1 63 . 1 1 13 13 ALA C C 13 177.924 0.042 . 1 . . 188 . . 13 ALA C . 27120 1 64 . 1 1 13 13 ALA CA C 13 52.867 0.007 . 1 . . 187 . . 13 ALA CA . 27120 1 65 . 1 1 13 13 ALA CB C 13 19.292 0.027 . 1 . . 186 . . 13 ALA CB . 27120 1 66 . 1 1 13 13 ALA N N 15 127.358 0.038 . 1 . . 86 . . 13 ALA N . 27120 1 67 . 1 1 14 14 ASN H H 1 9.053 0.002 . 1 . . 69 . . 14 ASN H . 27120 1 68 . 1 1 14 14 ASN C C 13 173.100 0.027 . 1 . . 191 . . 14 ASN C . 27120 1 69 . 1 1 14 14 ASN CA C 13 52.083 0.021 . 1 . . 190 . . 14 ASN CA . 27120 1 70 . 1 1 14 14 ASN CB C 13 40.647 0.047 . 1 . . 189 . . 14 ASN CB . 27120 1 71 . 1 1 14 14 ASN N N 15 124.368 0.036 . 1 . . 70 . . 14 ASN N . 27120 1 72 . 1 1 15 15 GLN H H 1 7.798 0.003 . 1 . . 132 . . 15 GLN H . 27120 1 73 . 1 1 15 15 GLN C C 13 172.667 0.022 . 1 . . 194 . . 15 GLN C . 27120 1 74 . 1 1 15 15 GLN CA C 13 53.151 0.025 . 1 . . 193 . . 15 GLN CA . 27120 1 75 . 1 1 15 15 GLN CB C 13 32.743 0.019 . 1 . . 192 . . 15 GLN CB . 27120 1 76 . 1 1 15 15 GLN N N 15 111.771 0.019 . 1 . . 133 . . 15 GLN N . 27120 1 77 . 1 1 16 16 LEU H H 1 8.392 0.001 . 1 . . 21 . . 16 LEU H . 27120 1 78 . 1 1 16 16 LEU C C 13 177.144 0.002 . 1 . . 197 . . 16 LEU C . 27120 1 79 . 1 1 16 16 LEU CA C 13 56.026 0.04 . 1 . . 196 . . 16 LEU CA . 27120 1 80 . 1 1 16 16 LEU CB C 13 40.856 0.06 . 1 . . 195 . . 16 LEU CB . 27120 1 81 . 1 1 16 16 LEU N N 15 120.120 0.035 . 1 . . 22 . . 16 LEU N . 27120 1 82 . 1 1 17 17 ILE H H 1 9.270 0.004 . 1 . . 61 . . 17 ILE H . 27120 1 83 . 1 1 17 17 ILE C C 13 173.053 . . 1 . . 200 . . 17 ILE C . 27120 1 84 . 1 1 17 17 ILE CA C 13 59.066 . . 1 . . 199 . . 17 ILE CA . 27120 1 85 . 1 1 17 17 ILE CB C 13 39.604 . . 1 . . 198 . . 17 ILE CB . 27120 1 86 . 1 1 17 17 ILE N N 15 133.259 0.02 . 1 . . 62 . . 17 ILE N . 27120 1 87 . 1 1 18 18 PRO C C 13 176.699 . . 1 . . 350 . . 18 PRO C . 27120 1 88 . 1 1 18 18 PRO CA C 13 61.836 . . 1 . . 348 . . 18 PRO CA . 27120 1 89 . 1 1 18 18 PRO CB C 13 32.486 . . 1 . . 347 . . 18 PRO CB . 27120 1 90 . 1 1 19 19 ILE H H 1 8.410 0.003 . 1 . . 59 . . 19 ILE H . 27120 1 91 . 1 1 19 19 ILE C C 13 173.361 0.016 . 1 . . 349 . . 19 ILE C . 27120 1 92 . 1 1 19 19 ILE CA C 13 63.634 0.009 . 1 . . 345 . . 19 ILE CA . 27120 1 93 . 1 1 19 19 ILE CB C 13 38.706 0.085 . 1 . . 346 . . 19 ILE CB . 27120 1 94 . 1 1 19 19 ILE N N 15 121.579 0.02 . 1 . . 60 . . 19 ILE N . 27120 1 95 . 1 1 20 20 ASN H H 1 7.313 0.002 . 1 . . 93 . . 20 ASN H . 27120 1 96 . 1 1 20 20 ASN C C 13 173.914 0.086 . 1 . . 246 . . 20 ASN C . 27120 1 97 . 1 1 20 20 ASN CA C 13 55.388 0.076 . 1 . . 244 . . 20 ASN CA . 27120 1 98 . 1 1 20 20 ASN CB C 13 36.977 0.032 . 1 . . 245 . . 20 ASN CB . 27120 1 99 . 1 1 20 20 ASN N N 15 116.865 0.049 . 1 . . 94 . . 20 ASN N . 27120 1 100 . 1 1 21 21 THR H H 1 7.413 0.003 . 1 . . 97 . . 21 THR H . 27120 1 101 . 1 1 21 21 THR C C 13 172.982 0.036 . 1 . . 206 . . 21 THR C . 27120 1 102 . 1 1 21 21 THR CA C 13 64.334 0.004 . 1 . . 203 . . 21 THR CA . 27120 1 103 . 1 1 21 21 THR CB C 13 69.342 0.078 . 1 . . 204 . . 21 THR CB . 27120 1 104 . 1 1 21 21 THR N N 15 116.933 0.029 . 1 . . 98 . . 21 THR N . 27120 1 105 . 1 1 22 22 ALA H H 1 8.475 0.003 . 1 . . 99 . . 22 ALA H . 27120 1 106 . 1 1 22 22 ALA C C 13 176.523 0.031 . 1 . . 205 . . 22 ALA C . 27120 1 107 . 1 1 22 22 ALA CA C 13 50.632 0.019 . 1 . . 202 . . 22 ALA CA . 27120 1 108 . 1 1 22 22 ALA CB C 13 18.610 0.07 . 1 . . 201 . . 22 ALA CB . 27120 1 109 . 1 1 22 22 ALA N N 15 127.869 0.019 . 1 . . 100 . . 22 ALA N . 27120 1 110 . 1 1 23 23 LEU H H 1 9.110 0.002 . 1 . . 27 . . 23 LEU H . 27120 1 111 . 1 1 23 23 LEU C C 13 178.884 0.013 . 1 . . 209 . . 23 LEU C . 27120 1 112 . 1 1 23 23 LEU CA C 13 55.909 0.029 . 1 . . 208 . . 23 LEU CA . 27120 1 113 . 1 1 23 23 LEU CB C 13 42.604 0.094 . 1 . . 207 . . 23 LEU CB . 27120 1 114 . 1 1 23 23 LEU N N 15 124.989 0.029 . 1 . . 28 . . 23 LEU N . 27120 1 115 . 1 1 24 24 THR H H 1 7.970 0.003 . 1 . . 91 . . 24 THR H . 27120 1 116 . 1 1 24 24 THR C C 13 175.311 0.007 . 1 . . 212 . . 24 THR C . 27120 1 117 . 1 1 24 24 THR CA C 13 58.936 0.003 . 1 . . 211 . . 24 THR CA . 27120 1 118 . 1 1 24 24 THR CB C 13 71.015 0.01 . 1 . . 210 . . 24 THR CB . 27120 1 119 . 1 1 24 24 THR N N 15 113.287 0.015 . 1 . . 92 . . 24 THR N . 27120 1 120 . 1 1 25 25 LEU H H 1 8.864 0.003 . 1 . . 5 . . 25 LEU H . 27120 1 121 . 1 1 25 25 LEU C C 13 179.711 0.023 . 1 . . 215 . . 25 LEU C . 27120 1 122 . 1 1 25 25 LEU CA C 13 58.704 0.081 . 1 . . 214 . . 25 LEU CA . 27120 1 123 . 1 1 25 25 LEU CB C 13 42.026 0.062 . 1 . . 213 . . 25 LEU CB . 27120 1 124 . 1 1 25 25 LEU N N 15 120.273 0.026 . 1 . . 6 . . 25 LEU N . 27120 1 125 . 1 1 26 26 VAL H H 1 7.505 0.002 . 1 . . 216 . . 26 VAL H . 27120 1 126 . 1 1 26 26 VAL C C 13 176.826 0.021 . 1 . . 219 . . 26 VAL C . 27120 1 127 . 1 1 26 26 VAL CA C 13 63.426 0.018 . 1 . . 218 . . 26 VAL CA . 27120 1 128 . 1 1 26 26 VAL CB C 13 31.332 0.069 . 1 . . 217 . . 26 VAL CB . 27120 1 129 . 1 1 26 26 VAL N N 15 110.738 0.024 . 1 . . 111 . . 26 VAL N . 27120 1 130 . 1 1 27 27 MET H H 1 7.577 0.003 . 1 . . 41 . . 27 MET H . 27120 1 131 . 1 1 27 27 MET C C 13 175.438 0.01 . 1 . . 222 . . 27 MET C . 27120 1 132 . 1 1 27 27 MET CA C 13 57.936 0.014 . 1 . . 221 . . 27 MET CA . 27120 1 133 . 1 1 27 27 MET CB C 13 32.989 0.023 . 1 . . 220 . . 27 MET CB . 27120 1 134 . 1 1 27 27 MET N N 15 117.115 0.017 . 1 . . 42 . . 27 MET N . 27120 1 135 . 1 1 28 28 MET H H 1 7.657 0.003 . 1 . . 17 . . 28 MET H . 27120 1 136 . 1 1 28 28 MET C C 13 173.647 0.009 . 1 . . 225 . . 28 MET C . 27120 1 137 . 1 1 28 28 MET CA C 13 55.282 0.012 . 1 . . 224 . . 28 MET CA . 27120 1 138 . 1 1 28 28 MET CB C 13 38.295 0.077 . 1 . . 223 . . 28 MET CB . 27120 1 139 . 1 1 28 28 MET N N 15 117.516 0.014 . 1 . . 18 . . 28 MET N . 27120 1 140 . 1 1 29 29 ARG H H 1 9.071 0.005 . 1 . . 11 . . 29 ARG H . 27120 1 141 . 1 1 29 29 ARG C C 13 173.069 0.042 . 1 . . 228 . . 29 ARG C . 27120 1 142 . 1 1 29 29 ARG CA C 13 53.847 0.091 . 1 . . 227 . . 29 ARG CA . 27120 1 143 . 1 1 29 29 ARG CB C 13 33.084 0.027 . 1 . . 226 . . 29 ARG CB . 27120 1 144 . 1 1 29 29 ARG N N 15 119.833 0.022 . 1 . . 12 . . 29 ARG N . 27120 1 145 . 1 1 30 30 SER H H 1 8.317 0.004 . 1 . . 89 . . 30 SER H . 27120 1 146 . 1 1 30 30 SER C C 13 174.741 0.037 . 1 . . 231 . . 30 SER C . 27120 1 147 . 1 1 30 30 SER CA C 13 55.853 0.04 . 1 . . 230 . . 30 SER CA . 27120 1 148 . 1 1 30 30 SER CB C 13 64.328 0.016 . 1 . . 229 . . 30 SER CB . 27120 1 149 . 1 1 30 30 SER N N 15 114.520 0.081 . 1 . . 90 . . 30 SER N . 27120 1 150 . 1 1 31 31 GLU H H 1 8.995 0.005 . 1 . . 55 . . 31 GLU H . 27120 1 151 . 1 1 31 31 GLU C C 13 174.711 0.026 . 1 . . 234 . . 31 GLU C . 27120 1 152 . 1 1 31 31 GLU CA C 13 55.599 0.023 . 1 . . 233 . . 31 GLU CA . 27120 1 153 . 1 1 31 31 GLU CB C 13 34.846 0.019 . 1 . . 232 . . 31 GLU CB . 27120 1 154 . 1 1 31 31 GLU N N 15 124.671 0.025 . 1 . . 56 . . 31 GLU N . 27120 1 155 . 1 1 32 32 VAL H H 1 9.081 0.005 . 1 . . 120 . . 32 VAL H . 27120 1 156 . 1 1 32 32 VAL C C 13 174.679 . . 1 . . 237 . . 32 VAL C . 27120 1 157 . 1 1 32 32 VAL CA C 13 64.197 0.01 . 1 . . 236 . . 32 VAL CA . 27120 1 158 . 1 1 32 32 VAL CB C 13 29.904 0.01 . 1 . . 235 . . 32 VAL CB . 27120 1 159 . 1 1 32 32 VAL N N 15 126.314 0.041 . 1 . . 121 . . 32 VAL N . 27120 1 160 . 1 1 33 33 VAL H H 1 8.227 0.002 . 1 . . 45 . . 33 VAL H . 27120 1 161 . 1 1 33 33 VAL C C 13 175.396 . . 1 . . 240 . . 33 VAL C . 27120 1 162 . 1 1 33 33 VAL CA C 13 59.266 0.023 . 1 . . 239 . . 33 VAL CA . 27120 1 163 . 1 1 33 33 VAL CB C 13 36.072 0.014 . 1 . . 238 . . 33 VAL CB . 27120 1 164 . 1 1 33 33 VAL N N 15 122.999 0.021 . 1 . . 46 . . 33 VAL N . 27120 1 165 . 1 1 34 34 THR H H 1 8.354 0.005 . 1 . . 71 . . 34 THR H . 27120 1 166 . 1 1 34 34 THR C C 13 172.436 . . 1 . . 243 . . 34 THR C . 27120 1 167 . 1 1 34 34 THR CA C 13 58.923 . . 1 . . 242 . . 34 THR CA . 27120 1 168 . 1 1 34 34 THR CB C 13 71.216 . . 1 . . 241 . . 34 THR CB . 27120 1 169 . 1 1 34 34 THR N N 15 116.789 0.035 . 1 . . 72 . . 34 THR N . 27120 1 170 . 1 1 35 35 PRO C C 13 176.024 . . 1 . . 351 . . 35 PRO C . 27120 1 171 . 1 1 35 35 PRO CA C 13 62.402 . . 1 . . 352 . . 35 PRO CA . 27120 1 172 . 1 1 35 35 PRO CB C 13 34.614 . . 1 . . 329 . . 35 PRO CB . 27120 1 173 . 1 1 36 36 VAL H H 1 8.276 0.003 . 1 . . 49 . . 36 VAL H . 27120 1 174 . 1 1 36 36 VAL C C 13 176.128 0.025 . 1 . . 287 . . 36 VAL C . 27120 1 175 . 1 1 36 36 VAL CA C 13 62.354 0.032 . 1 . . 286 . . 36 VAL CA . 27120 1 176 . 1 1 36 36 VAL CB C 13 32.006 0.002 . 1 . . 285 . . 36 VAL CB . 27120 1 177 . 1 1 36 36 VAL N N 15 116.980 0.059 . 1 . . 50 . . 36 VAL N . 27120 1 178 . 1 1 37 37 GLY H H 1 8.314 0.006 . 1 . . 75 . . 37 GLY H . 27120 1 179 . 1 1 37 37 GLY C C 13 174.443 0.014 . 1 . . 284 . . 37 GLY C . 27120 1 180 . 1 1 37 37 GLY CA C 13 45.047 0.07 . 1 . . 283 . . 37 GLY CA . 27120 1 181 . 1 1 37 37 GLY N N 15 111.071 0.032 . 1 . . 76 . . 37 GLY N . 27120 1 182 . 1 1 38 38 ILE H H 1 8.726 0.005 . 1 . . 1 . . 38 ILE H . 27120 1 183 . 1 1 38 38 ILE CA C 13 61.117 . . 1 . . 320 . . 38 ILE CA . 27120 1 184 . 1 1 38 38 ILE CB C 13 39.561 . . 1 . . 319 . . 38 ILE CB . 27120 1 185 . 1 1 38 38 ILE N N 15 128.190 0.048 . 1 . . 2 . . 38 ILE N . 27120 1 186 . 1 1 39 39 PRO C C 13 178.157 . . 1 . . 342 . . 39 PRO C . 27120 1 187 . 1 1 39 39 PRO CA C 13 62.904 . . 1 . . 343 . . 39 PRO CA . 27120 1 188 . 1 1 39 39 PRO CB C 13 32.515 . . 1 . . 344 . . 39 PRO CB . 27120 1 189 . 1 1 40 40 ALA H H 1 8.316 0.001 . 1 . . 39 . . 40 ALA H . 27120 1 190 . 1 1 40 40 ALA C C 13 179.832 0.016 . 1 . . 273 . . 40 ALA C . 27120 1 191 . 1 1 40 40 ALA CA C 13 54.557 0.034 . 1 . . 271 . . 40 ALA CA . 27120 1 192 . 1 1 40 40 ALA CB C 13 18.661 0.076 . 1 . . 272 . . 40 ALA CB . 27120 1 193 . 1 1 40 40 ALA N N 15 124.744 0.044 . 1 . . 40 . . 40 ALA N . 27120 1 194 . 1 1 41 41 GLU H H 1 9.155 0.014 . 1 . . 122 . . 41 GLU H . 27120 1 195 . 1 1 41 41 GLU C C 13 176.574 . . 1 . . 274 . . 41 GLU C . 27120 1 196 . 1 1 41 41 GLU CA C 13 58.836 0.013 . 1 . . 270 . . 41 GLU CA . 27120 1 197 . 1 1 41 41 GLU CB C 13 28.668 0.052 . 1 . . 269 . . 41 GLU CB . 27120 1 198 . 1 1 41 41 GLU N N 15 118.152 0.044 . 1 . . 123 . . 41 GLU N . 27120 1 199 . 1 1 42 42 ASP H H 1 8.194 0.003 . 1 . . 95 . . 42 ASP H . 27120 1 200 . 1 1 42 42 ASP C C 13 176.574 0.015 . 1 . . 277 . . 42 ASP C . 27120 1 201 . 1 1 42 42 ASP CA C 13 54.484 0.008 . 1 . . 276 . . 42 ASP CA . 27120 1 202 . 1 1 42 42 ASP CB C 13 40.547 0.023 . 1 . . 275 . . 42 ASP CB . 27120 1 203 . 1 1 42 42 ASP N N 15 117.810 0.04 . 1 . . 96 . . 42 ASP N . 27120 1 204 . 1 1 43 43 ILE H H 1 7.617 0.006 . 1 . . 81 . . 43 ILE H . 27120 1 205 . 1 1 43 43 ILE C C 13 174.224 . . 1 . . 280 . . 43 ILE C . 27120 1 206 . 1 1 43 43 ILE CA C 13 68.999 . . 1 . . 279 . . 43 ILE CA . 27120 1 207 . 1 1 43 43 ILE CB C 13 36.431 . . 1 . . 278 . . 43 ILE CB . 27120 1 208 . 1 1 43 43 ILE N N 15 121.280 0.019 . 1 . . 82 . . 43 ILE N . 27120 1 209 . 1 1 44 44 PRO C C 13 179.304 . . 1 . . 353 . . 44 PRO C . 27120 1 210 . 1 1 44 44 PRO CA C 13 65.777 . . 1 . . 338 . . 44 PRO CA . 27120 1 211 . 1 1 44 44 PRO CB C 13 30.826 . . 1 . . 337 . . 44 PRO CB . 27120 1 212 . 1 1 45 45 ARG H H 1 7.315 0.004 . 1 . . 15 . . 45 ARG H . 27120 1 213 . 1 1 45 45 ARG C C 13 176.095 0.016 . 1 . . 323 . . 45 ARG C . 27120 1 214 . 1 1 45 45 ARG CA C 13 57.102 0.026 . 1 . . 322 . . 45 ARG CA . 27120 1 215 . 1 1 45 45 ARG CB C 13 30.339 0.131 . 1 . . 321 . . 45 ARG CB . 27120 1 216 . 1 1 45 45 ARG N N 15 115.482 0.018 . 1 . . 16 . . 45 ARG N . 27120 1 217 . 1 1 46 46 LEU H H 1 7.754 0.004 . 1 . . 53 . . 46 LEU H . 27120 1 218 . 1 1 46 46 LEU C C 13 177.737 0.014 . 1 . . 326 . . 46 LEU C . 27120 1 219 . 1 1 46 46 LEU CA C 13 55.570 0.025 . 1 . . 325 . . 46 LEU CA . 27120 1 220 . 1 1 46 46 LEU CB C 13 42.587 0.045 . 1 . . 324 . . 46 LEU CB . 27120 1 221 . 1 1 46 46 LEU N N 15 118.944 0.038 . 1 . . 54 . . 46 LEU N . 27120 1 222 . 1 1 47 47 VAL H H 1 6.710 0.003 . 1 . . 107 . . 47 VAL H . 27120 1 223 . 1 1 47 47 VAL C C 13 177.849 0.034 . 1 . . 336 . . 47 VAL C . 27120 1 224 . 1 1 47 47 VAL CA C 13 65.219 0.027 . 1 . . 328 . . 47 VAL CA . 27120 1 225 . 1 1 47 47 VAL CB C 13 31.384 0.024 . 1 . . 327 . . 47 VAL CB . 27120 1 226 . 1 1 47 47 VAL N N 15 116.543 0.018 . 1 . . 108 . . 47 VAL N . 27120 1 227 . 1 1 48 48 SER H H 1 9.382 0.005 . 1 . . 67 . . 48 SER H . 27120 1 228 . 1 1 48 48 SER C C 13 173.897 . . 1 . . 341 . . 48 SER C . 27120 1 229 . 1 1 48 48 SER CA C 13 62.384 . . 1 . . 339 . . 48 SER CA . 27120 1 230 . 1 1 48 48 SER CB C 13 62.780 . . 1 . . 340 . . 48 SER CB . 27120 1 231 . 1 1 48 48 SER N N 15 121.856 0.023 . 1 . . 68 . . 48 SER N . 27120 1 232 . 1 1 49 49 MET H H 1 8.749 0.004 . 1 . . 116 . . 49 MET H . 27120 1 233 . 1 1 49 49 MET C C 13 175.033 0.022 . 1 . . 313 . . 49 MET C . 27120 1 234 . 1 1 49 49 MET CA C 13 56.971 0.003 . 1 . . 314 . . 49 MET CA . 27120 1 235 . 1 1 49 49 MET CB C 13 32.877 0.034 . 1 . . 315 . . 49 MET CB . 27120 1 236 . 1 1 49 49 MET N N 15 123.663 0.013 . 1 . . 117 . . 49 MET N . 27120 1 237 . 1 1 50 50 GLN H H 1 8.909 0.003 . 1 . . 77 . . 50 GLN H . 27120 1 238 . 1 1 50 50 GLN C C 13 177.007 0.005 . 1 . . 308 . . 50 GLN C . 27120 1 239 . 1 1 50 50 GLN CA C 13 54.295 0.024 . 1 . . 311 . . 50 GLN CA . 27120 1 240 . 1 1 50 50 GLN CB C 13 32.160 0.114 . 1 . . 312 . . 50 GLN CB . 27120 1 241 . 1 1 50 50 GLN N N 15 118.346 0.022 . 1 . . 78 . . 50 GLN N . 27120 1 242 . 1 1 51 51 VAL H H 1 7.492 0.003 . 1 . . 306 . . 51 VAL H . 27120 1 243 . 1 1 51 51 VAL C C 13 178.042 0.015 . 1 . . 305 . . 51 VAL C . 27120 1 244 . 1 1 51 51 VAL CA C 13 59.763 0.061 . 1 . . 304 . . 51 VAL CA . 27120 1 245 . 1 1 51 51 VAL CB C 13 33.319 0.051 . 1 . . 303 . . 51 VAL CB . 27120 1 246 . 1 1 51 51 VAL N N 15 111.081 0.035 . 1 . . 307 . . 51 VAL N . 27120 1 247 . 1 1 52 52 ASN H H 1 8.542 0.006 . 1 . . 112 . . 52 ASN H . 27120 1 248 . 1 1 52 52 ASN C C 13 174.565 0.052 . 1 . . 300 . . 52 ASN C . 27120 1 249 . 1 1 52 52 ASN CA C 13 51.771 0.032 . 1 . . 302 . . 52 ASN CA . 27120 1 250 . 1 1 52 52 ASN CB C 13 39.293 0.025 . 1 . . 301 . . 52 ASN CB . 27120 1 251 . 1 1 52 52 ASN N N 15 118.257 0.054 . 1 . . 113 . . 52 ASN N . 27120 1 252 . 1 1 53 53 ARG H H 1 7.802 0.003 . 1 . . 9 . . 53 ARG H . 27120 1 253 . 1 1 53 53 ARG C C 13 172.248 0.015 . 1 . . 251 . . 53 ARG C . 27120 1 254 . 1 1 53 53 ARG CA C 13 53.449 0.001 . 1 . . 249 . . 53 ARG CA . 27120 1 255 . 1 1 53 53 ARG CB C 13 31.835 0.063 . 1 . . 250 . . 53 ARG CB . 27120 1 256 . 1 1 53 53 ARG N N 15 114.528 0.026 . 1 . . 10 . . 53 ARG N . 27120 1 257 . 1 1 54 54 ALA H H 1 8.501 0.003 . 1 . . 87 . . 54 ALA H . 27120 1 258 . 1 1 54 54 ALA C C 13 178.617 0.012 . 1 . . 252 . . 54 ALA C . 27120 1 259 . 1 1 54 54 ALA CA C 13 51.869 0.033 . 1 . . 248 . . 54 ALA CA . 27120 1 260 . 1 1 54 54 ALA CB C 13 18.167 0.032 . 1 . . 247 . . 54 ALA CB . 27120 1 261 . 1 1 54 54 ALA N N 15 120.339 0.008 . 1 . . 88 . . 54 ALA N . 27120 1 262 . 1 1 55 55 VAL H H 1 9.264 0.005 . 1 . . 13 . . 55 VAL H . 27120 1 263 . 1 1 55 55 VAL C C 13 173.111 . . 1 . . 255 . . 55 VAL C . 27120 1 264 . 1 1 55 55 VAL CA C 13 59.522 . . 1 . . 254 . . 55 VAL CA . 27120 1 265 . 1 1 55 55 VAL CB C 13 33.789 . . 1 . . 253 . . 55 VAL CB . 27120 1 266 . 1 1 55 55 VAL N N 15 124.939 0.025 . 1 . . 14 . . 55 VAL N . 27120 1 267 . 1 1 56 56 PRO C C 13 176.299 . . 1 . . 335 . . 56 PRO C . 27120 1 268 . 1 1 56 56 PRO CA C 13 62.260 . . 1 . . 334 . . 56 PRO CA . 27120 1 269 . 1 1 56 56 PRO CB C 13 32.400 . . 1 . . 333 . . 56 PRO CB . 27120 1 270 . 1 1 57 57 LEU H H 1 8.207 0.001 . 1 . . 114 . . 57 LEU H . 27120 1 271 . 1 1 57 57 LEU C C 13 177.904 0.01 . 1 . . 260 . . 57 LEU C . 27120 1 272 . 1 1 57 57 LEU CA C 13 57.659 0.012 . 1 . . 259 . . 57 LEU CA . 27120 1 273 . 1 1 57 57 LEU CB C 13 42.557 0.046 . 1 . . 258 . . 57 LEU CB . 27120 1 274 . 1 1 57 57 LEU N N 15 124.172 0.035 . 1 . . 115 . . 57 LEU N . 27120 1 275 . 1 1 58 58 GLY H H 1 8.906 0.011 . 1 . . 23 . . 58 GLY H . 27120 1 276 . 1 1 58 58 GLY C C 13 173.932 . . 1 . . 256 . . 58 GLY C . 27120 1 277 . 1 1 58 58 GLY CA C 13 45.318 0.005 . 1 . . 257 . . 58 GLY CA . 27120 1 278 . 1 1 58 58 GLY N N 15 114.774 0.03 . 1 . . 24 . . 58 GLY N . 27120 1 279 . 1 1 59 59 THR H H 1 7.750 0.001 . 1 . . 3 . . 59 THR H . 27120 1 280 . 1 1 59 59 THR C C 13 173.458 0.031 . 1 . . 263 . . 59 THR C . 27120 1 281 . 1 1 59 59 THR CA C 13 63.006 0.026 . 1 . . 262 . . 59 THR CA . 27120 1 282 . 1 1 59 59 THR CB C 13 69.575 0.005 . 1 . . 261 . . 59 THR CB . 27120 1 283 . 1 1 59 59 THR N N 15 118.198 0.022 . 1 . . 4 . . 59 THR N . 27120 1 284 . 1 1 60 60 THR H H 1 8.783 0.005 . 1 . . 79 . . 60 THR H . 27120 1 285 . 1 1 60 60 THR C C 13 173.393 0.006 . 1 . . 266 . . 60 THR C . 27120 1 286 . 1 1 60 60 THR CA C 13 63.088 0.002 . 1 . . 265 . . 60 THR CA . 27120 1 287 . 1 1 60 60 THR CB C 13 68.795 0.097 . 1 . . 264 . . 60 THR CB . 27120 1 288 . 1 1 60 60 THR N N 15 124.188 0.018 . 1 . . 80 . . 60 THR N . 27120 1 289 . 1 1 61 61 LEU H H 1 9.056 0.005 . 1 . . 83 . . 61 LEU H . 27120 1 290 . 1 1 61 61 LEU C C 13 174.569 . . 1 . . 354 . . 61 LEU C . 27120 1 291 . 1 1 61 61 LEU CA C 13 55.305 0.024 . 1 . . 268 . . 61 LEU CA . 27120 1 292 . 1 1 61 61 LEU CB C 13 42.150 0.014 . 1 . . 267 . . 61 LEU CB . 27120 1 293 . 1 1 61 61 LEU N N 15 130.877 0.028 . 1 . . 84 . . 61 LEU N . 27120 1 294 . 1 1 62 62 MET H H 1 7.875 0.005 . 1 . . 25 . . 62 MET H . 27120 1 295 . 1 1 62 62 MET C C 13 175.637 . . 1 . . 318 . . 62 MET C . 27120 1 296 . 1 1 62 62 MET CA C 13 51.202 . . 1 . . 317 . . 62 MET CA . 27120 1 297 . 1 1 62 62 MET CB C 13 31.676 . . 1 . . 316 . . 62 MET CB . 27120 1 298 . 1 1 62 62 MET N N 15 125.484 0.032 . 1 . . 26 . . 62 MET N . 27120 1 299 . 1 1 63 63 PRO C C 13 176.621 . . 1 . . 332 . . 63 PRO C . 27120 1 300 . 1 1 63 63 PRO CA C 13 66.060 . . 1 . . 331 . . 63 PRO CA . 27120 1 301 . 1 1 63 63 PRO CB C 13 32.581 . . 1 . . 330 . . 63 PRO CB . 27120 1 302 . 1 1 64 64 ASP H H 1 8.026 0.004 . 1 . . 309 . . 64 ASP H . 27120 1 303 . 1 1 64 64 ASP C C 13 177.108 0.069 . 1 . . 299 . . 64 ASP C . 27120 1 304 . 1 1 64 64 ASP CA C 13 54.489 0.029 . 1 . . 298 . . 64 ASP CA . 27120 1 305 . 1 1 64 64 ASP CB C 13 39.644 0.054 . 1 . . 297 . . 64 ASP CB . 27120 1 306 . 1 1 64 64 ASP N N 15 110.448 0.047 . 1 . . 310 . . 64 ASP N . 27120 1 307 . 1 1 65 65 MET H H 1 8.111 0.002 . 1 . . 57 . . 65 MET H . 27120 1 308 . 1 1 65 65 MET C C 13 174.651 0.022 . 1 . . 296 . . 65 MET C . 27120 1 309 . 1 1 65 65 MET CA C 13 56.912 0.049 . 1 . . 295 . . 65 MET CA . 27120 1 310 . 1 1 65 65 MET CB C 13 33.511 0.134 . 1 . . 294 . . 65 MET CB . 27120 1 311 . 1 1 65 65 MET N N 15 117.072 0.022 . 1 . . 58 . . 65 MET N . 27120 1 312 . 1 1 66 66 VAL H H 1 7.075 0.004 . 1 . . 31 . . 66 VAL H . 27120 1 313 . 1 1 66 66 VAL C C 13 176.060 0.016 . 1 . . 291 . . 66 VAL C . 27120 1 314 . 1 1 66 66 VAL CA C 13 61.177 0.001 . 1 . . 292 . . 66 VAL CA . 27120 1 315 . 1 1 66 66 VAL CB C 13 33.084 0.088 . 1 . . 293 . . 66 VAL CB . 27120 1 316 . 1 1 66 66 VAL N N 15 117.516 0.017 . 1 . . 32 . . 66 VAL N . 27120 1 317 . 1 1 67 67 LYS H H 1 9.037 0.005 . 1 . . 130 . . 67 LYS H . 27120 1 318 . 1 1 67 67 LYS C C 13 177.697 0.002 . 1 . . 290 . . 67 LYS C . 27120 1 319 . 1 1 67 67 LYS CA C 13 58.086 0.029 . 1 . . 289 . . 67 LYS CA . 27120 1 320 . 1 1 67 67 LYS CB C 13 32.131 0.006 . 1 . . 288 . . 67 LYS CB . 27120 1 321 . 1 1 67 67 LYS N N 15 128.936 0.031 . 1 . . 131 . . 67 LYS N . 27120 1 322 . 1 1 68 68 GLY H H 1 9.007 0.003 . 1 . . 63 . . 68 GLY H . 27120 1 323 . 1 1 68 68 GLY C C 13 174.582 . . 1 . . 282 . . 68 GLY C . 27120 1 324 . 1 1 68 68 GLY CA C 13 45.490 0.001 . 1 . . 281 . . 68 GLY CA . 27120 1 325 . 1 1 68 68 GLY N N 15 113.297 0.02 . 1 . . 64 . . 68 GLY N . 27120 1 326 . 1 1 69 69 TYR H H 1 7.514 0.002 . 1 . . 126 . . 69 TYR H . 27120 1 327 . 1 1 69 69 TYR C C 13 174.209 . . 1 . . 138 . . 69 TYR C . 27120 1 328 . 1 1 69 69 TYR CA C 13 59.626 0.016 . 1 . . 137 . . 69 TYR CA . 27120 1 329 . 1 1 69 69 TYR CB C 13 39.014 0.051 . 1 . . 136 . . 69 TYR CB . 27120 1 330 . 1 1 69 69 TYR N N 15 121.267 0.018 . 1 . . 127 . . 69 TYR N . 27120 1 331 . 1 1 70 70 ALA H H 1 7.489 0.003 . 1 . . 19 . . 70 ALA H . 27120 1 332 . 1 1 70 70 ALA C C 13 175.290 0.028 . 1 . . 139 . . 70 ALA C . 27120 1 333 . 1 1 70 70 ALA CA C 13 50.770 0.053 . 1 . . 135 . . 70 ALA CA . 27120 1 334 . 1 1 70 70 ALA CB C 13 20.073 . . 1 . . 134 . . 70 ALA CB . 27120 1 335 . 1 1 70 70 ALA N N 15 131.096 0.059 . 1 . . 20 . . 70 ALA N . 27120 1 336 . 1 1 71 71 ALA H H 1 8.341 0.001 . 1 . . 33 . . 71 ALA H . 27120 1 337 . 1 1 71 71 ALA C C 13 177.923 0.047 . 1 . . 142 . . 71 ALA C . 27120 1 338 . 1 1 71 71 ALA CA C 13 51.990 0.058 . 1 . . 141 . . 71 ALA CA . 27120 1 339 . 1 1 71 71 ALA CB C 13 19.413 0.101 . 1 . . 140 . . 71 ALA CB . 27120 1 340 . 1 1 71 71 ALA N N 15 125.093 0.034 . 1 . . 34 . . 71 ALA N . 27120 1 341 . 1 1 72 72 ARG H H 1 8.711 0.012 . 1 . . 73 . . 72 ARG H . 27120 1 342 . 1 1 72 72 ARG C C 13 176.854 0.008 . 1 . . 145 . . 72 ARG C . 27120 1 343 . 1 1 72 72 ARG CA C 13 55.998 0.012 . 1 . . 144 . . 72 ARG CA . 27120 1 344 . 1 1 72 72 ARG CB C 13 31.000 0.064 . 1 . . 143 . . 72 ARG CB . 27120 1 345 . 1 1 72 72 ARG N N 15 121.240 0.038 . 1 . . 74 . . 72 ARG N . 27120 1 346 . 1 1 73 73 GLY H H 1 8.307 0.004 . 1 . . 103 . . 73 GLY H . 27120 1 347 . 1 1 73 73 GLY C C 13 173.909 0.0 . 1 . . 147 . . 73 GLY C . 27120 1 348 . 1 1 73 73 GLY CA C 13 45.123 0.019 . 1 . . 146 . . 73 GLY CA . 27120 1 349 . 1 1 73 73 GLY N N 15 108.866 0.021 . 1 . . 104 . . 73 GLY N . 27120 1 350 . 1 1 74 74 LYS H H 1 8.313 0.002 . 1 . . 109 . . 74 LYS H . 27120 1 351 . 1 1 74 74 LYS C C 13 176.721 0.025 . 1 . . 150 . . 74 LYS C . 27120 1 352 . 1 1 74 74 LYS CA C 13 56.443 0.007 . 1 . . 148 . . 74 LYS CA . 27120 1 353 . 1 1 74 74 LYS CB C 13 32.775 0.049 . 1 . . 149 . . 74 LYS CB . 27120 1 354 . 1 1 74 74 LYS N N 15 120.609 0.021 . 1 . . 110 . . 74 LYS N . 27120 1 stop_ save_