data_52551 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52551 _Entry.Title ; Human CHCHD2 N-Terminus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-15 _Entry.Accession_date 2024-07-15 _Entry.Last_release_date 2024-07-15 _Entry.Original_release_date 2024-07-15 _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 _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 'Human coiled-helix coiled-helix domain containing protein 2 N-Terminus' _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 Chiara Mancinelli . D. . 0000-0002-2653-4698 52551 2 Guohua Lv . . . . 52551 3 Nicoles Sayles . . . . 52551 4 Yun Huang . . . . 52551 5 Kevin McAvoy . . . . 52551 6 Giovanni Manfredi . . . . 52551 7 Hibiki Fujita . K. . . 52551 8 David Eliezer . . . 0000-0002-1311-7537 52551 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52551 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 305 52551 '15N chemical shifts' 93 52551 '1H chemical shifts' 93 52551 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-08-15 . original BMRB . 52551 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52551 'Human CHCHD10 N-Terminus' 52551 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52551 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39091724 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Amyloid fibril structures link CHCHD10 and CHCHD2 to neurodegeneration ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev bioRxiv _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2024 _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 Guohua Lv G. . . . 52551 1 2 Nicole Sayles N. M. . . 52551 1 3 Yun Huang Y. . . . 52551 1 4 Chiara Mancinelli C. D. . . 52551 1 5 Kevin McAvoy K. . . . 52551 1 6 Neil Shneider N. A. . . 52551 1 7 Giovanni Manfredi G. . . . 52551 1 8 Hibiki Kawamata H. . . . 52551 1 9 David Eliezer D. . . . 52551 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52551 _Assembly.ID 1 _Assembly.Name hCHCHD2_NTerm _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 hCHCHD2_NTerm 1 $entity_1 . . yes native no no . . . 52551 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52551 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MPRGSRSRTSRMAPPASRAP QMRAAPRPAPVAQPPAAAPP SAVGSSAAAPRQPGLMAQMA TTAAGVAVGSAVGHTLGHAI TGGFSGGSNAEPARPDITYQ EPQGTQPAQQQQPM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . MET . 52551 1 2 . PRO . 52551 1 3 . ARG . 52551 1 4 . GLY . 52551 1 5 . SER . 52551 1 6 . ARG . 52551 1 7 . SER . 52551 1 8 . ARG . 52551 1 9 . THR . 52551 1 10 . SER . 52551 1 11 . ARG . 52551 1 12 . MET . 52551 1 13 . ALA . 52551 1 14 . PRO . 52551 1 15 . PRO . 52551 1 16 . ALA . 52551 1 17 . SER . 52551 1 18 . ARG . 52551 1 19 . ALA . 52551 1 20 . PRO . 52551 1 21 . GLN . 52551 1 22 . MET . 52551 1 23 . ARG . 52551 1 24 . ALA . 52551 1 25 . ALA . 52551 1 26 . PRO . 52551 1 27 . ARG . 52551 1 28 . PRO . 52551 1 29 . ALA . 52551 1 30 . PRO . 52551 1 31 . VAL . 52551 1 32 . ALA . 52551 1 33 . GLN . 52551 1 34 . PRO . 52551 1 35 . PRO . 52551 1 36 . ALA . 52551 1 37 . ALA . 52551 1 38 . ALA . 52551 1 39 . PRO . 52551 1 40 . PRO . 52551 1 41 . SER . 52551 1 42 . ALA . 52551 1 43 . VAL . 52551 1 44 . GLY . 52551 1 45 . SER . 52551 1 46 . SER . 52551 1 47 . ALA . 52551 1 48 . ALA . 52551 1 49 . ALA . 52551 1 50 . PRO . 52551 1 51 . ARG . 52551 1 52 . GLN . 52551 1 53 . PRO . 52551 1 54 . GLY . 52551 1 55 . LEU . 52551 1 56 . MET . 52551 1 57 . ALA . 52551 1 58 . GLN . 52551 1 59 . MET . 52551 1 60 . ALA . 52551 1 61 . THR . 52551 1 62 . THR . 52551 1 63 . ALA . 52551 1 64 . ALA . 52551 1 65 . GLY . 52551 1 66 . VAL . 52551 1 67 . ALA . 52551 1 68 . VAL . 52551 1 69 . GLY . 52551 1 70 . SER . 52551 1 71 . ALA . 52551 1 72 . VAL . 52551 1 73 . GLY . 52551 1 74 . HIS . 52551 1 75 . THR . 52551 1 76 . LEU . 52551 1 77 . GLY . 52551 1 78 . HIS . 52551 1 79 . ALA . 52551 1 80 . ILE . 52551 1 81 . THR . 52551 1 82 . GLY . 52551 1 83 . GLY . 52551 1 84 . PHE . 52551 1 85 . SER . 52551 1 86 . GLY . 52551 1 87 . GLY . 52551 1 88 . SER . 52551 1 89 . ASN . 52551 1 90 . ALA . 52551 1 91 . GLU . 52551 1 92 . PRO . 52551 1 93 . ALA . 52551 1 94 . ARG . 52551 1 95 . PRO . 52551 1 96 . ASP . 52551 1 97 . ILE . 52551 1 98 . THR . 52551 1 99 . TYR . 52551 1 100 . GLN . 52551 1 101 . GLU . 52551 1 102 . PRO . 52551 1 103 . GLN . 52551 1 104 . GLY . 52551 1 105 . THR . 52551 1 106 . GLN . 52551 1 107 . PRO . 52551 1 108 . ALA . 52551 1 109 . GLN . 52551 1 110 . GLN . 52551 1 111 . GLN . 52551 1 112 . GLN . 52551 1 113 . PRO . 52551 1 114 . MET . 52551 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 . MET 1 1 52551 1 . PRO 2 2 52551 1 . ARG 3 3 52551 1 . GLY 4 4 52551 1 . SER 5 5 52551 1 . ARG 6 6 52551 1 . SER 7 7 52551 1 . ARG 8 8 52551 1 . THR 9 9 52551 1 . SER 10 10 52551 1 . ARG 11 11 52551 1 . MET 12 12 52551 1 . ALA 13 13 52551 1 . PRO 14 14 52551 1 . PRO 15 15 52551 1 . ALA 16 16 52551 1 . SER 17 17 52551 1 . ARG 18 18 52551 1 . ALA 19 19 52551 1 . PRO 20 20 52551 1 . GLN 21 21 52551 1 . MET 22 22 52551 1 . ARG 23 23 52551 1 . ALA 24 24 52551 1 . ALA 25 25 52551 1 . PRO 26 26 52551 1 . ARG 27 27 52551 1 . PRO 28 28 52551 1 . ALA 29 29 52551 1 . PRO 30 30 52551 1 . VAL 31 31 52551 1 . ALA 32 32 52551 1 . GLN 33 33 52551 1 . PRO 34 34 52551 1 . PRO 35 35 52551 1 . ALA 36 36 52551 1 . ALA 37 37 52551 1 . ALA 38 38 52551 1 . PRO 39 39 52551 1 . PRO 40 40 52551 1 . SER 41 41 52551 1 . ALA 42 42 52551 1 . VAL 43 43 52551 1 . GLY 44 44 52551 1 . SER 45 45 52551 1 . SER 46 46 52551 1 . ALA 47 47 52551 1 . ALA 48 48 52551 1 . ALA 49 49 52551 1 . PRO 50 50 52551 1 . ARG 51 51 52551 1 . GLN 52 52 52551 1 . PRO 53 53 52551 1 . GLY 54 54 52551 1 . LEU 55 55 52551 1 . MET 56 56 52551 1 . ALA 57 57 52551 1 . GLN 58 58 52551 1 . MET 59 59 52551 1 . ALA 60 60 52551 1 . THR 61 61 52551 1 . THR 62 62 52551 1 . ALA 63 63 52551 1 . ALA 64 64 52551 1 . GLY 65 65 52551 1 . VAL 66 66 52551 1 . ALA 67 67 52551 1 . VAL 68 68 52551 1 . GLY 69 69 52551 1 . SER 70 70 52551 1 . ALA 71 71 52551 1 . VAL 72 72 52551 1 . GLY 73 73 52551 1 . HIS 74 74 52551 1 . THR 75 75 52551 1 . LEU 76 76 52551 1 . GLY 77 77 52551 1 . HIS 78 78 52551 1 . ALA 79 79 52551 1 . ILE 80 80 52551 1 . THR 81 81 52551 1 . GLY 82 82 52551 1 . GLY 83 83 52551 1 . PHE 84 84 52551 1 . SER 85 85 52551 1 . GLY 86 86 52551 1 . GLY 87 87 52551 1 . SER 88 88 52551 1 . ASN 89 89 52551 1 . ALA 90 90 52551 1 . GLU 91 91 52551 1 . PRO 92 92 52551 1 . ALA 93 93 52551 1 . ARG 94 94 52551 1 . PRO 95 95 52551 1 . ASP 96 96 52551 1 . ILE 97 97 52551 1 . THR 98 98 52551 1 . TYR 99 99 52551 1 . GLN 100 100 52551 1 . GLU 101 101 52551 1 . PRO 102 102 52551 1 . GLN 103 103 52551 1 . GLY 104 104 52551 1 . THR 105 105 52551 1 . GLN 106 106 52551 1 . PRO 107 107 52551 1 . ALA 108 108 52551 1 . GLN 109 109 52551 1 . GLN 110 110 52551 1 . GLN 111 111 52551 1 . GLN 112 112 52551 1 . PRO 113 113 52551 1 . MET 114 114 52551 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52551 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52551 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52551 _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' . . . Escherichia coli . . . plasmid . . pET-28(+) . . . 52551 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52551 _Sample.ID 1 _Sample.Name hCHCHD2_NTerm _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 hCHCHD2_NTerm '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 52551 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52551 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 52551 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52551 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52551 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 52551 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'hCHCHD2 NTerm' _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 52551 1 pH 6.8 . pH 52551 1 pressure 1 . atm 52551 1 temperature 283 . K 52551 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52551 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52551 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52551 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52551 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52551 _Software.ID 3 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52551 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52551 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52551 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 52551 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR_Spectrometer _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52551 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52551 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52551 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52551 1 4 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52551 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52551 1 6 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52551 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 52551 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'CHCHD2 N-Terminus' _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 na protons . . . . ppm 0 external indirect 0.251449530 . . . . . 52551 1 H 1 water protons . . . . ppm 4.916 external direct 1 . . . . . 52551 1 N 15 na protons . . . . ppm 0 external indirect 0.101329118 . . . . . 52551 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 52551 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'hCHCHD2 N-Terminus' _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 'Referenced to external standard, NYSBC calibrates temperature probe using external thermocoupler' _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' . . . 52551 1 2 '3D HNCO' . . . 52551 1 3 '3D HNCA' . . . 52551 1 4 '3D HNCACO' . . . 52551 1 5 '3D HNCACB' . . . 52551 1 6 '3D CBCACONH' . . . 52551 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 $software_1 . . 52551 1 2 $software_2 . . 52551 1 3 $software_3 . . 52551 1 4 $software_4 . . 52551 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PRO C C 13 176.894 0.00 . . . . . . . 2 PRO C . 52551 1 2 . 1 . 1 2 2 PRO CA C 13 63.390 0.00 . . . . . . . 2 PRO CA . 52551 1 3 . 1 . 1 2 2 PRO CB C 13 32.100 0.04 . . . . . . . 2 PRO CB . 52551 1 4 . 1 . 1 3 3 ARG H H 1 8.685 0.00 . . . . . . . 3 ARG H . 52551 1 5 . 1 . 1 3 3 ARG C C 13 177.090 0.04 . . . . . . . 3 ARG C . 52551 1 6 . 1 . 1 3 3 ARG CA C 13 56.637 0.01 . . . . . . . 3 ARG CA . 52551 1 7 . 1 . 1 3 3 ARG CB C 13 30.628 0.04 . . . . . . . 3 ARG CB . 52551 1 8 . 1 . 1 3 3 ARG N N 15 122.430 0.02 . . . . . . . 3 ARG N . 52551 1 9 . 1 . 1 4 4 GLY H H 1 8.569 0.01 . . . . . . . 4 GLY H . 52551 1 10 . 1 . 1 4 4 GLY C C 13 174.252 0.03 . . . . . . . 4 GLY C . 52551 1 11 . 1 . 1 4 4 GLY CA C 13 45.184 0.01 . . . . . . . 4 GLY CA . 52551 1 12 . 1 . 1 4 4 GLY N N 15 110.625 0.03 . . . . . . . 4 GLY N . 52551 1 13 . 1 . 1 5 5 SER H H 1 8.315 0.00 . . . . . . . 5 SER H . 52551 1 14 . 1 . 1 5 5 SER C C 13 174.856 0.01 . . . . . . . 5 SER C . 52551 1 15 . 1 . 1 5 5 SER CA C 13 58.490 0.02 . . . . . . . 5 SER CA . 52551 1 16 . 1 . 1 5 5 SER CB C 13 63.866 0.02 . . . . . . . 5 SER CB . 52551 1 17 . 1 . 1 5 5 SER N N 15 115.894 0.02 . . . . . . . 5 SER N . 52551 1 18 . 1 . 1 6 6 ARG H H 1 8.554 0.01 . . . . . . . 6 ARG H . 52551 1 19 . 1 . 1 6 6 ARG C C 13 176.494 0.02 . . . . . . . 6 ARG C . 52551 1 20 . 1 . 1 6 6 ARG CA C 13 56.211 0.03 . . . . . . . 6 ARG CA . 52551 1 21 . 1 . 1 6 6 ARG CB C 13 30.619 0.04 . . . . . . . 6 ARG CB . 52551 1 22 . 1 . 1 6 6 ARG N N 15 123.192 0.04 . . . . . . . 6 ARG N . 52551 1 23 . 1 . 1 7 7 SER H H 1 8.423 0.01 . . . . . . . 7 SER H . 52551 1 24 . 1 . 1 7 7 SER C C 13 174.743 0.00 . . . . . . . 7 SER C . 52551 1 25 . 1 . 1 7 7 SER CA C 13 58.469 0.02 . . . . . . . 7 SER CA . 52551 1 26 . 1 . 1 7 7 SER CB C 13 63.726 0.01 . . . . . . . 7 SER CB . 52551 1 27 . 1 . 1 7 7 SER N N 15 117.265 0.01 . . . . . . . 7 SER N . 52551 1 28 . 1 . 1 8 8 ARG H H 1 8.575 0.01 . . . . . . . 8 ARG H . 52551 1 29 . 1 . 1 8 8 ARG C C 13 176.670 0.01 . . . . . . . 8 ARG C . 52551 1 30 . 1 . 1 8 8 ARG CA C 13 56.481 0.01 . . . . . . . 8 ARG CA . 52551 1 31 . 1 . 1 8 8 ARG CB C 13 30.718 0.04 . . . . . . . 8 ARG CB . 52551 1 32 . 1 . 1 8 8 ARG N N 15 123.492 0.07 . . . . . . . 8 ARG N . 52551 1 33 . 1 . 1 9 9 THR H H 1 8.256 0.01 . . . . . . . 9 THR H . 52551 1 34 . 1 . 1 9 9 THR C C 13 174.658 0.01 . . . . . . . 9 THR C . 52551 1 35 . 1 . 1 9 9 THR CA C 13 61.960 0.02 . . . . . . . 9 THR CA . 52551 1 36 . 1 . 1 9 9 THR CB C 13 69.724 0.01 . . . . . . . 9 THR CB . 52551 1 37 . 1 . 1 9 9 THR N N 15 114.939 0.01 . . . . . . . 9 THR N . 52551 1 38 . 1 . 1 10 10 SER H H 1 8.366 0.01 . . . . . . . 10 SER H . 52551 1 39 . 1 . 1 10 10 SER C C 13 174.478 0.00 . . . . . . . 10 SER C . 52551 1 40 . 1 . 1 10 10 SER CA C 13 58.437 0.02 . . . . . . . 10 SER CA . 52551 1 41 . 1 . 1 10 10 SER CB C 13 63.807 0.01 . . . . . . . 10 SER CB . 52551 1 42 . 1 . 1 10 10 SER N N 15 118.553 0.01 . . . . . . . 10 SER N . 52551 1 43 . 1 . 1 11 11 ARG H H 1 8.453 0.01 . . . . . . . 11 ARG H . 52551 1 44 . 1 . 1 11 11 ARG C C 13 176.161 0.02 . . . . . . . 11 ARG C . 52551 1 45 . 1 . 1 11 11 ARG CA C 13 56.110 0.04 . . . . . . . 11 ARG CA . 52551 1 46 . 1 . 1 11 11 ARG CB C 13 30.678 0.04 . . . . . . . 11 ARG CB . 52551 1 47 . 1 . 1 11 11 ARG N N 15 123.243 0.02 . . . . . . . 11 ARG N . 52551 1 48 . 1 . 1 12 12 MET H H 1 8.394 0.01 . . . . . . . 12 MET H . 52551 1 49 . 1 . 1 12 12 MET C C 13 175.523 0.02 . . . . . . . 12 MET C . 52551 1 50 . 1 . 1 12 12 MET CA C 13 55.124 0.02 . . . . . . . 12 MET CA . 52551 1 51 . 1 . 1 12 12 MET CB C 13 32.942 0.03 . . . . . . . 12 MET CB . 52551 1 52 . 1 . 1 12 12 MET N N 15 121.942 0.07 . . . . . . . 12 MET N . 52551 1 53 . 1 . 1 13 13 ALA H H 1 8.416 0.01 . . . . . . . 13 ALA H . 52551 1 54 . 1 . 1 13 13 ALA C C 13 174.898 0.00 . . . . . . . 13 ALA C . 52551 1 55 . 1 . 1 13 13 ALA CA C 13 50.517 0.02 . . . . . . . 13 ALA CA . 52551 1 56 . 1 . 1 13 13 ALA CB C 13 17.892 0.00 . . . . . . . 13 ALA CB . 52551 1 57 . 1 . 1 13 13 ALA N N 15 127.418 0.09 . . . . . . . 13 ALA N . 52551 1 58 . 1 . 1 15 15 PRO C C 13 176.689 0.01 . . . . . . . 15 PRO C . 52551 1 59 . 1 . 1 15 15 PRO CA C 13 63.010 0.02 . . . . . . . 15 PRO CA . 52551 1 60 . 1 . 1 15 15 PRO CB C 13 32.038 0.04 . . . . . . . 15 PRO CB . 52551 1 61 . 1 . 1 16 16 ALA H H 1 8.537 0.01 . . . . . . . 16 ALA H . 52551 1 62 . 1 . 1 16 16 ALA C C 13 177.947 0.04 . . . . . . . 16 ALA C . 52551 1 63 . 1 . 1 16 16 ALA CA C 13 52.559 0.01 . . . . . . . 16 ALA CA . 52551 1 64 . 1 . 1 16 16 ALA CB C 13 19.051 0.04 . . . . . . . 16 ALA CB . 52551 1 65 . 1 . 1 16 16 ALA N N 15 124.474 0.01 . . . . . . . 16 ALA N . 52551 1 66 . 1 . 1 17 17 SER H H 1 8.375 0.00 . . . . . . . 17 SER H . 52551 1 67 . 1 . 1 17 17 SER C C 13 174.400 0.02 . . . . . . . 17 SER C . 52551 1 68 . 1 . 1 17 17 SER CA C 13 58.250 0.01 . . . . . . . 17 SER CA . 52551 1 69 . 1 . 1 17 17 SER CB C 13 63.800 0.02 . . . . . . . 17 SER CB . 52551 1 70 . 1 . 1 17 17 SER N N 15 115.254 0.01 . . . . . . . 17 SER N . 52551 1 71 . 1 . 1 18 18 ARG H H 1 8.404 0.00 . . . . . . . 18 ARG H . 52551 1 72 . 1 . 1 18 18 ARG C C 13 175.620 0.01 . . . . . . . 18 ARG C . 52551 1 73 . 1 . 1 18 18 ARG CA C 13 55.658 0.01 . . . . . . . 18 ARG CA . 52551 1 74 . 1 . 1 18 18 ARG CB C 13 30.850 0.05 . . . . . . . 18 ARG CB . 52551 1 75 . 1 . 1 18 18 ARG N N 15 123.221 0.01 . . . . . . . 18 ARG N . 52551 1 76 . 1 . 1 19 19 ALA H H 1 8.398 0.00 . . . . . . . 19 ALA H . 52551 1 77 . 1 . 1 19 19 ALA C C 13 175.520 0.00 . . . . . . . 19 ALA C . 52551 1 78 . 1 . 1 19 19 ALA CA C 13 50.736 0.01 . . . . . . . 19 ALA CA . 52551 1 79 . 1 . 1 19 19 ALA CB C 13 17.866 0.00 . . . . . . . 19 ALA CB . 52551 1 80 . 1 . 1 19 19 ALA N N 15 127.143 0.04 . . . . . . . 19 ALA N . 52551 1 81 . 1 . 1 20 20 PRO C C 13 176.885 0.01 . . . . . . . 20 PRO C . 52551 1 82 . 1 . 1 20 20 PRO CA C 13 63.117 0.01 . . . . . . . 20 PRO CA . 52551 1 83 . 1 . 1 20 20 PRO CB C 13 32.032 0.03 . . . . . . . 20 PRO CB . 52551 1 84 . 1 . 1 21 21 GLN H H 1 8.578 0.00 . . . . . . . 21 GLN H . 52551 1 85 . 1 . 1 21 21 GLN C C 13 176.031 0.00 . . . . . . . 21 GLN C . 52551 1 86 . 1 . 1 21 21 GLN CA C 13 55.728 0.01 . . . . . . . 21 GLN CA . 52551 1 87 . 1 . 1 21 21 GLN CB C 13 29.456 0.04 . . . . . . . 21 GLN CB . 52551 1 88 . 1 . 1 21 21 GLN N N 15 120.723 0.02 . . . . . . . 21 GLN N . 52551 1 89 . 1 . 1 22 22 MET H H 1 8.518 0.00 . . . . . . . 22 MET H . 52551 1 90 . 1 . 1 22 22 MET C C 13 176.032 0.00 . . . . . . . 22 MET C . 52551 1 91 . 1 . 1 22 22 MET CA C 13 55.442 0.01 . . . . . . . 22 MET CA . 52551 1 92 . 1 . 1 22 22 MET CB C 13 32.765 0.00 . . . . . . . 22 MET CB . 52551 1 93 . 1 . 1 22 22 MET N N 15 122.658 0.02 . . . . . . . 22 MET N . 52551 1 94 . 1 . 1 23 23 ARG H H 1 8.454 0.00 . . . . . . . 23 ARG H . 52551 1 95 . 1 . 1 23 23 ARG C C 13 175.706 0.00 . . . . . . . 23 ARG C . 52551 1 96 . 1 . 1 23 23 ARG CA C 13 55.973 0.07 . . . . . . . 23 ARG CA . 52551 1 97 . 1 . 1 23 23 ARG CB C 13 30.848 0.08 . . . . . . . 23 ARG CB . 52551 1 98 . 1 . 1 23 23 ARG N N 15 123.282 0.03 . . . . . . . 23 ARG N . 52551 1 99 . 1 . 1 24 24 ALA H H 1 8.444 0.00 . . . . . . . 24 ALA H . 52551 1 100 . 1 . 1 24 24 ALA C C 13 176.952 0.01 . . . . . . . 24 ALA C . 52551 1 101 . 1 . 1 24 24 ALA CA C 13 52.120 0.12 . . . . . . . 24 ALA CA . 52551 1 102 . 1 . 1 24 24 ALA CB C 13 19.239 0.08 . . . . . . . 24 ALA CB . 52551 1 103 . 1 . 1 24 24 ALA N N 15 126.229 0.01 . . . . . . . 24 ALA N . 52551 1 104 . 1 . 1 25 25 ALA H H 1 8.417 0.01 . . . . . . . 25 ALA H . 52551 1 105 . 1 . 1 25 25 ALA C C 13 175.473 0.00 . . . . . . . 25 ALA C . 52551 1 106 . 1 . 1 25 25 ALA CA C 13 50.388 0.00 . . . . . . . 25 ALA CA . 52551 1 107 . 1 . 1 25 25 ALA CB C 13 17.924 0.00 . . . . . . . 25 ALA CB . 52551 1 108 . 1 . 1 25 25 ALA N N 15 125.501 0.03 . . . . . . . 25 ALA N . 52551 1 109 . 1 . 1 28 28 PRO C C 13 176.173 0.01 . . . . . . . 28 PRO C . 52551 1 110 . 1 . 1 28 28 PRO CA C 13 62.791 0.03 . . . . . . . 28 PRO CA . 52551 1 111 . 1 . 1 28 28 PRO CB C 13 32.046 0.04 . . . . . . . 28 PRO CB . 52551 1 112 . 1 . 1 29 29 ALA H H 1 8.489 0.00 . . . . . . . 29 ALA H . 52551 1 113 . 1 . 1 29 29 ALA C C 13 175.563 0.00 . . . . . . . 29 ALA C . 52551 1 114 . 1 . 1 29 29 ALA CA C 13 50.415 0.01 . . . . . . . 29 ALA CA . 52551 1 115 . 1 . 1 29 29 ALA CB C 13 17.836 0.00 . . . . . . . 29 ALA CB . 52551 1 116 . 1 . 1 29 29 ALA N N 15 126.180 0.01 . . . . . . . 29 ALA N . 52551 1 117 . 1 . 1 30 30 PRO C C 13 176.791 0.01 . . . . . . . 30 PRO C . 52551 1 118 . 1 . 1 30 30 PRO CA C 13 62.840 0.03 . . . . . . . 30 PRO CA . 52551 1 119 . 1 . 1 30 30 PRO CB C 13 32.027 0.05 . . . . . . . 30 PRO CB . 52551 1 120 . 1 . 1 31 31 VAL H H 1 8.315 0.00 . . . . . . . 31 VAL H . 52551 1 121 . 1 . 1 31 31 VAL C C 13 175.918 0.00 . . . . . . . 31 VAL C . 52551 1 122 . 1 . 1 31 31 VAL CA C 13 62.073 0.01 . . . . . . . 31 VAL CA . 52551 1 123 . 1 . 1 31 31 VAL CB C 13 32.821 0.02 . . . . . . . 31 VAL CB . 52551 1 124 . 1 . 1 31 31 VAL N N 15 121.146 0.02 . . . . . . . 31 VAL N . 52551 1 125 . 1 . 1 32 32 ALA H H 1 8.501 0.00 . . . . . . . 32 ALA H . 52551 1 126 . 1 . 1 32 32 ALA C C 13 177.304 0.00 . . . . . . . 32 ALA C . 52551 1 127 . 1 . 1 32 32 ALA CA C 13 52.280 0.02 . . . . . . . 32 ALA CA . 52551 1 128 . 1 . 1 32 32 ALA CB C 13 19.144 0.05 . . . . . . . 32 ALA CB . 52551 1 129 . 1 . 1 32 32 ALA N N 15 128.547 0.06 . . . . . . . 32 ALA N . 52551 1 130 . 1 . 1 33 33 GLN H H 1 8.477 0.00 . . . . . . . 33 GLN H . 52551 1 131 . 1 . 1 33 33 GLN C C 13 173.566 0.00 . . . . . . . 33 GLN C . 52551 1 132 . 1 . 1 33 33 GLN CA C 13 53.377 0.01 . . . . . . . 33 GLN CA . 52551 1 133 . 1 . 1 33 33 GLN CB C 13 28.902 0.00 . . . . . . . 33 GLN CB . 52551 1 134 . 1 . 1 33 33 GLN N N 15 121.477 0.02 . . . . . . . 33 GLN N . 52551 1 135 . 1 . 1 35 35 PRO C C 13 176.513 0.00 . . . . . . . 35 PRO C . 52551 1 136 . 1 . 1 35 35 PRO CA C 13 62.776 0.01 . . . . . . . 35 PRO CA . 52551 1 137 . 1 . 1 35 35 PRO CB C 13 32.010 0.04 . . . . . . . 35 PRO CB . 52551 1 138 . 1 . 1 36 36 ALA H H 1 8.460 0.00 . . . . . . . 36 ALA H . 52551 1 139 . 1 . 1 36 36 ALA C C 13 177.421 0.01 . . . . . . . 36 ALA C . 52551 1 140 . 1 . 1 36 36 ALA CA C 13 52.218 0.01 . . . . . . . 36 ALA CA . 52551 1 141 . 1 . 1 36 36 ALA CB C 13 19.203 0.03 . . . . . . . 36 ALA CB . 52551 1 142 . 1 . 1 36 36 ALA N N 15 124.586 0.01 . . . . . . . 36 ALA N . 52551 1 143 . 1 . 1 37 37 ALA H H 1 8.362 0.00 . . . . . . . 37 ALA H . 52551 1 144 . 1 . 1 37 37 ALA C C 13 177.034 0.00 . . . . . . . 37 ALA C . 52551 1 145 . 1 . 1 37 37 ALA CA C 13 51.974 0.04 . . . . . . . 37 ALA CA . 52551 1 146 . 1 . 1 37 37 ALA CB C 13 19.306 0.04 . . . . . . . 37 ALA CB . 52551 1 147 . 1 . 1 37 37 ALA N N 15 123.921 0.01 . . . . . . . 37 ALA N . 52551 1 148 . 1 . 1 38 38 ALA H H 1 8.371 0.00 . . . . . . . 38 ALA H . 52551 1 149 . 1 . 1 38 38 ALA C C 13 175.015 0.00 . . . . . . . 38 ALA C . 52551 1 150 . 1 . 1 38 38 ALA CA C 13 50.287 0.01 . . . . . . . 38 ALA CA . 52551 1 151 . 1 . 1 38 38 ALA CB C 13 17.971 0.00 . . . . . . . 38 ALA CB . 52551 1 152 . 1 . 1 38 38 ALA N N 15 125.298 0.01 . . . . . . . 38 ALA N . 52551 1 153 . 1 . 1 40 40 PRO C C 13 176.960 0.00 . . . . . . . 40 PRO C . 52551 1 154 . 1 . 1 40 40 PRO CA C 13 63.048 0.01 . . . . . . . 40 PRO CA . 52551 1 155 . 1 . 1 40 40 PRO CB C 13 31.995 0.03 . . . . . . . 40 PRO CB . 52551 1 156 . 1 . 1 41 41 SER H H 1 8.424 0.00 . . . . . . . 41 SER H . 52551 1 157 . 1 . 1 41 41 SER C C 13 174.359 0.04 . . . . . . . 41 SER C . 52551 1 158 . 1 . 1 41 41 SER CA C 13 58.224 0.02 . . . . . . . 41 SER CA . 52551 1 159 . 1 . 1 41 41 SER CB C 13 63.818 0.02 . . . . . . . 41 SER CB . 52551 1 160 . 1 . 1 41 41 SER N N 15 115.979 0.02 . . . . . . . 41 SER N . 52551 1 161 . 1 . 1 42 42 ALA H H 1 8.491 0.00 . . . . . . . 42 ALA H . 52551 1 162 . 1 . 1 42 42 ALA C C 13 177.786 0.02 . . . . . . . 42 ALA C . 52551 1 163 . 1 . 1 42 42 ALA CA C 13 52.412 0.02 . . . . . . . 42 ALA CA . 52551 1 164 . 1 . 1 42 42 ALA CB C 13 19.221 0.04 . . . . . . . 42 ALA CB . 52551 1 165 . 1 . 1 42 42 ALA N N 15 126.567 0.02 . . . . . . . 42 ALA N . 52551 1 166 . 1 . 1 43 43 VAL H H 1 8.219 0.00 . . . . . . . 43 VAL H . 52551 1 167 . 1 . 1 43 43 VAL C C 13 176.908 0.01 . . . . . . . 43 VAL C . 52551 1 168 . 1 . 1 43 43 VAL CA C 13 62.671 0.03 . . . . . . . 43 VAL CA . 52551 1 169 . 1 . 1 43 43 VAL CB C 13 32.586 0.04 . . . . . . . 43 VAL CB . 52551 1 170 . 1 . 1 43 43 VAL N N 15 119.821 0.02 . . . . . . . 43 VAL N . 52551 1 171 . 1 . 1 44 44 GLY H H 1 8.588 0.00 . . . . . . . 44 GLY H . 52551 1 172 . 1 . 1 44 44 GLY C C 13 174.256 0.03 . . . . . . . 44 GLY C . 52551 1 173 . 1 . 1 44 44 GLY CA C 13 45.185 0.01 . . . . . . . 44 GLY CA . 52551 1 174 . 1 . 1 44 44 GLY N N 15 112.890 0.03 . . . . . . . 44 GLY N . 52551 1 175 . 1 . 1 45 45 SER H H 1 8.326 0.05 . . . . . . . 45 SER H . 52551 1 176 . 1 . 1 45 45 SER C C 13 174.870 0.01 . . . . . . . 45 SER C . 52551 1 177 . 1 . 1 45 45 SER CA C 13 58.422 0.04 . . . . . . . 45 SER CA . 52551 1 178 . 1 . 1 45 45 SER CB C 13 63.871 0.06 . . . . . . . 45 SER CB . 52551 1 179 . 1 . 1 45 45 SER N N 15 116.164 0.75 . . . . . . . 45 SER N . 52551 1 180 . 1 . 1 46 46 SER H H 1 8.499 0.01 . . . . . . . 46 SER H . 52551 1 181 . 1 . 1 46 46 SER C C 13 174.253 0.01 . . . . . . . 46 SER C . 52551 1 182 . 1 . 1 46 46 SER CA C 13 58.415 0.00 . . . . . . . 46 SER CA . 52551 1 183 . 1 . 1 46 46 SER CB C 13 63.779 0.02 . . . . . . . 46 SER CB . 52551 1 184 . 1 . 1 46 46 SER N N 15 118.182 0.01 . . . . . . . 46 SER N . 52551 1 185 . 1 . 1 47 47 ALA H H 1 8.331 0.01 . . . . . . . 47 ALA H . 52551 1 186 . 1 . 1 47 47 ALA C C 13 177.282 0.00 . . . . . . . 47 ALA C . 52551 1 187 . 1 . 1 47 47 ALA CA C 13 52.478 0.00 . . . . . . . 47 ALA CA . 52551 1 188 . 1 . 1 47 47 ALA CB C 13 19.172 0.02 . . . . . . . 47 ALA CB . 52551 1 189 . 1 . 1 47 47 ALA N N 15 125.998 0.01 . . . . . . . 47 ALA N . 52551 1 190 . 1 . 1 48 48 ALA H H 1 8.211 0.00 . . . . . . . 48 ALA H . 52551 1 191 . 1 . 1 48 48 ALA C C 13 177.100 0.02 . . . . . . . 48 ALA C . 52551 1 192 . 1 . 1 48 48 ALA CA C 13 52.051 0.04 . . . . . . . 48 ALA CA . 52551 1 193 . 1 . 1 48 48 ALA CB C 13 19.226 0.03 . . . . . . . 48 ALA CB . 52551 1 194 . 1 . 1 48 48 ALA N N 15 123.245 0.01 . . . . . . . 48 ALA N . 52551 1 195 . 1 . 1 49 49 ALA H H 1 8.268 0.00 . . . . . . . 49 ALA H . 52551 1 196 . 1 . 1 49 49 ALA C C 13 175.416 0.00 . . . . . . . 49 ALA C . 52551 1 197 . 1 . 1 49 49 ALA CA C 13 50.459 0.00 . . . . . . . 49 ALA CA . 52551 1 198 . 1 . 1 49 49 ALA CB C 13 17.920 0.00 . . . . . . . 49 ALA CB . 52551 1 199 . 1 . 1 49 49 ALA N N 15 125.111 0.01 . . . . . . . 49 ALA N . 52551 1 200 . 1 . 1 50 50 PRO C C 13 176.843 0.01 . . . . . . . 50 PRO C . 52551 1 201 . 1 . 1 50 50 PRO CA C 13 62.905 0.02 . . . . . . . 50 PRO CA . 52551 1 202 . 1 . 1 50 50 PRO CB C 13 32.089 0.03 . . . . . . . 50 PRO CB . 52551 1 203 . 1 . 1 51 51 ARG H H 1 8.539 0.01 . . . . . . . 51 ARG H . 52551 1 204 . 1 . 1 51 51 ARG C C 13 176.228 0.00 . . . . . . . 51 ARG C . 52551 1 205 . 1 . 1 51 51 ARG CA C 13 55.978 0.19 . . . . . . . 51 ARG CA . 52551 1 206 . 1 . 1 51 51 ARG CB C 13 30.774 0.10 . . . . . . . 51 ARG CB . 52551 1 207 . 1 . 1 51 51 ARG N N 15 121.897 0.11 . . . . . . . 51 ARG N . 52551 1 208 . 1 . 1 52 52 GLN H H 1 8.548 0.00 . . . . . . . 52 GLN H . 52551 1 209 . 1 . 1 52 52 GLN C C 13 174.075 0.00 . . . . . . . 52 GLN C . 52551 1 210 . 1 . 1 52 52 GLN CA C 13 53.733 0.01 . . . . . . . 52 GLN CA . 52551 1 211 . 1 . 1 52 52 GLN CB C 13 28.893 0.00 . . . . . . . 52 GLN CB . 52551 1 212 . 1 . 1 52 52 GLN N N 15 123.082 0.07 . . . . . . . 52 GLN N . 52551 1 213 . 1 . 1 53 53 PRO C C 13 177.542 0.01 . . . . . . . 53 PRO C . 52551 1 214 . 1 . 1 53 53 PRO CA C 13 63.558 0.01 . . . . . . . 53 PRO CA . 52551 1 215 . 1 . 1 53 53 PRO CB C 13 32.115 0.05 . . . . . . . 53 PRO CB . 52551 1 216 . 1 . 1 54 54 GLY H H 1 8.557 0.01 . . . . . . . 54 GLY H . 52551 1 217 . 1 . 1 54 54 GLY C C 13 174.154 0.01 . . . . . . . 54 GLY C . 52551 1 218 . 1 . 1 54 54 GLY CA C 13 45.205 0.02 . . . . . . . 54 GLY CA . 52551 1 219 . 1 . 1 54 54 GLY N N 15 109.040 0.02 . . . . . . . 54 GLY N . 52551 1 220 . 1 . 1 55 55 LEU H H 1 8.089 0.01 . . . . . . . 55 LEU H . 52551 1 221 . 1 . 1 55 55 LEU C C 13 177.739 0.02 . . . . . . . 55 LEU C . 52551 1 222 . 1 . 1 55 55 LEU CA C 13 55.470 0.06 . . . . . . . 55 LEU CA . 52551 1 223 . 1 . 1 55 55 LEU CB C 13 42.340 0.00 . . . . . . . 55 LEU CB . 52551 1 224 . 1 . 1 55 55 LEU N N 15 121.640 0.02 . . . . . . . 55 LEU N . 52551 1 225 . 1 . 1 56 56 MET H H 1 8.428 0.01 . . . . . . . 56 MET H . 52551 1 226 . 1 . 1 56 56 MET C C 13 176.354 0.01 . . . . . . . 56 MET C . 52551 1 227 . 1 . 1 56 56 MET CA C 13 55.594 0.02 . . . . . . . 56 MET CA . 52551 1 228 . 1 . 1 56 56 MET CB C 13 32.536 0.01 . . . . . . . 56 MET CB . 52551 1 229 . 1 . 1 56 56 MET N N 15 121.075 0.08 . . . . . . . 56 MET N . 52551 1 230 . 1 . 1 57 57 ALA H H 1 8.315 0.00 . . . . . . . 57 ALA H . 52551 1 231 . 1 . 1 57 57 ALA C C 13 177.820 0.02 . . . . . . . 57 ALA C . 52551 1 232 . 1 . 1 57 57 ALA CA C 13 52.829 0.02 . . . . . . . 57 ALA CA . 52551 1 233 . 1 . 1 57 57 ALA CB C 13 19.008 0.03 . . . . . . . 57 ALA CB . 52551 1 234 . 1 . 1 57 57 ALA N N 15 124.989 0.03 . . . . . . . 57 ALA N . 52551 1 235 . 1 . 1 58 58 GLN H H 1 8.366 0.00 . . . . . . . 58 GLN H . 52551 1 236 . 1 . 1 58 58 GLN C C 13 176.177 0.03 . . . . . . . 58 GLN C . 52551 1 237 . 1 . 1 58 58 GLN CA C 13 55.985 0.08 . . . . . . . 58 GLN CA . 52551 1 238 . 1 . 1 58 58 GLN CB C 13 29.344 0.03 . . . . . . . 58 GLN CB . 52551 1 239 . 1 . 1 58 58 GLN N N 15 119.329 0.02 . . . . . . . 58 GLN N . 52551 1 240 . 1 . 1 59 59 MET H H 1 8.406 0.01 . . . . . . . 59 MET H . 52551 1 241 . 1 . 1 59 59 MET C C 13 176.120 0.01 . . . . . . . 59 MET C . 52551 1 242 . 1 . 1 59 59 MET CA C 13 55.495 0.09 . . . . . . . 59 MET CA . 52551 1 243 . 1 . 1 59 59 MET CB C 13 32.929 0.02 . . . . . . . 59 MET CB . 52551 1 244 . 1 . 1 59 59 MET N N 15 121.744 0.08 . . . . . . . 59 MET N . 52551 1 245 . 1 . 1 60 60 ALA H H 1 8.430 0.01 . . . . . . . 60 ALA H . 52551 1 246 . 1 . 1 60 60 ALA C C 13 177.993 0.02 . . . . . . . 60 ALA C . 52551 1 247 . 1 . 1 60 60 ALA CA C 13 52.629 0.07 . . . . . . . 60 ALA CA . 52551 1 248 . 1 . 1 60 60 ALA CB C 13 19.181 0.03 . . . . . . . 60 ALA CB . 52551 1 249 . 1 . 1 60 60 ALA N N 15 125.439 0.05 . . . . . . . 60 ALA N . 52551 1 250 . 1 . 1 61 61 THR H H 1 8.255 0.00 . . . . . . . 61 THR H . 52551 1 251 . 1 . 1 61 61 THR C C 13 174.892 0.00 . . . . . . . 61 THR C . 52551 1 252 . 1 . 1 61 61 THR CA C 13 61.853 0.03 . . . . . . . 61 THR CA . 52551 1 253 . 1 . 1 61 61 THR CB C 13 69.871 0.01 . . . . . . . 61 THR CB . 52551 1 254 . 1 . 1 61 61 THR N N 15 113.599 0.02 . . . . . . . 61 THR N . 52551 1 255 . 1 . 1 62 62 THR H H 1 8.215 0.00 . . . . . . . 62 THR H . 52551 1 256 . 1 . 1 62 62 THR C C 13 174.460 0.00 . . . . . . . 62 THR C . 52551 1 257 . 1 . 1 62 62 THR CA C 13 61.818 0.04 . . . . . . . 62 THR CA . 52551 1 258 . 1 . 1 62 62 THR CB C 13 70.029 0.01 . . . . . . . 62 THR CB . 52551 1 259 . 1 . 1 62 62 THR N N 15 116.327 0.02 . . . . . . . 62 THR N . 52551 1 260 . 1 . 1 63 63 ALA H H 1 8.458 0.01 . . . . . . . 63 ALA H . 52551 1 261 . 1 . 1 63 63 ALA C C 13 177.553 0.01 . . . . . . . 63 ALA C . 52551 1 262 . 1 . 1 63 63 ALA CA C 13 52.714 0.02 . . . . . . . 63 ALA CA . 52551 1 263 . 1 . 1 63 63 ALA CB C 13 19.050 0.02 . . . . . . . 63 ALA CB . 52551 1 264 . 1 . 1 63 63 ALA N N 15 126.653 0.02 . . . . . . . 63 ALA N . 52551 1 265 . 1 . 1 64 64 ALA H H 1 8.319 0.00 . . . . . . . 64 ALA H . 52551 1 266 . 1 . 1 64 64 ALA C C 13 178.350 0.00 . . . . . . . 64 ALA C . 52551 1 267 . 1 . 1 64 64 ALA CA C 13 52.686 0.01 . . . . . . . 64 ALA CA . 52551 1 268 . 1 . 1 64 64 ALA CB C 13 19.059 0.04 . . . . . . . 64 ALA CB . 52551 1 269 . 1 . 1 64 64 ALA N N 15 123.147 0.01 . . . . . . . 64 ALA N . 52551 1 270 . 1 . 1 65 65 GLY H H 1 8.345 0.00 . . . . . . . 65 GLY H . 52551 1 271 . 1 . 1 65 65 GLY C C 13 174.004 0.01 . . . . . . . 65 GLY C . 52551 1 272 . 1 . 1 65 65 GLY CA C 13 45.188 0.01 . . . . . . . 65 GLY CA . 52551 1 273 . 1 . 1 65 65 GLY N N 15 108.088 0.01 . . . . . . . 65 GLY N . 52551 1 274 . 1 . 1 66 66 VAL H H 1 7.913 0.00 . . . . . . . 66 VAL H . 52551 1 275 . 1 . 1 66 66 VAL C C 13 175.911 0.01 . . . . . . . 66 VAL C . 52551 1 276 . 1 . 1 66 66 VAL CA C 13 62.074 0.01 . . . . . . . 66 VAL CA . 52551 1 277 . 1 . 1 66 66 VAL CB C 13 32.784 0.04 . . . . . . . 66 VAL CB . 52551 1 278 . 1 . 1 66 66 VAL N N 15 119.543 0.01 . . . . . . . 66 VAL N . 52551 1 279 . 1 . 1 67 67 ALA H H 1 8.498 0.00 . . . . . . . 67 ALA H . 52551 1 280 . 1 . 1 67 67 ALA C C 13 177.771 0.01 . . . . . . . 67 ALA C . 52551 1 281 . 1 . 1 67 67 ALA CA C 13 52.325 0.02 . . . . . . . 67 ALA CA . 52551 1 282 . 1 . 1 67 67 ALA CB C 13 19.047 0.04 . . . . . . . 67 ALA CB . 52551 1 283 . 1 . 1 67 67 ALA N N 15 128.467 0.06 . . . . . . . 67 ALA N . 52551 1 284 . 1 . 1 68 68 VAL H H 1 8.279 0.00 . . . . . . . 68 VAL H . 52551 1 285 . 1 . 1 68 68 VAL C C 13 176.899 0.02 . . . . . . . 68 VAL C . 52551 1 286 . 1 . 1 68 68 VAL CA C 13 62.652 0.01 . . . . . . . 68 VAL CA . 52551 1 287 . 1 . 1 68 68 VAL CB C 13 32.622 0.02 . . . . . . . 68 VAL CB . 52551 1 288 . 1 . 1 68 68 VAL N N 15 120.480 0.02 . . . . . . . 68 VAL N . 52551 1 289 . 1 . 1 69 69 GLY H H 1 8.588 0.00 . . . . . . . 69 GLY H . 52551 1 290 . 1 . 1 69 69 GLY C C 13 174.217 0.01 . . . . . . . 69 GLY C . 52551 1 291 . 1 . 1 69 69 GLY CA C 13 45.196 0.01 . . . . . . . 69 GLY CA . 52551 1 292 . 1 . 1 69 69 GLY N N 15 112.883 0.02 . . . . . . . 69 GLY N . 52551 1 293 . 1 . 1 70 70 SER H H 1 8.250 0.00 . . . . . . . 70 SER H . 52551 1 294 . 1 . 1 70 70 SER C C 13 174.292 0.05 . . . . . . . 70 SER C . 52551 1 295 . 1 . 1 70 70 SER CA C 13 58.354 0.01 . . . . . . . 70 SER CA . 52551 1 296 . 1 . 1 70 70 SER CB C 13 63.909 0.01 . . . . . . . 70 SER CB . 52551 1 297 . 1 . 1 70 70 SER N N 15 115.774 0.02 . . . . . . . 70 SER N . 52551 1 298 . 1 . 1 71 71 ALA H H 1 8.459 0.01 . . . . . . . 71 ALA H . 52551 1 299 . 1 . 1 71 71 ALA C C 13 177.772 0.02 . . . . . . . 71 ALA C . 52551 1 300 . 1 . 1 71 71 ALA CA C 13 52.487 0.02 . . . . . . . 71 ALA CA . 52551 1 301 . 1 . 1 71 71 ALA CB C 13 19.169 0.04 . . . . . . . 71 ALA CB . 52551 1 302 . 1 . 1 71 71 ALA N N 15 126.239 0.02 . . . . . . . 71 ALA N . 52551 1 303 . 1 . 1 72 72 VAL H H 1 8.123 0.00 . . . . . . . 72 VAL H . 52551 1 304 . 1 . 1 72 72 VAL C C 13 176.814 0.01 . . . . . . . 72 VAL C . 52551 1 305 . 1 . 1 72 72 VAL CA C 13 62.657 0.02 . . . . . . . 72 VAL CA . 52551 1 306 . 1 . 1 72 72 VAL CB C 13 32.499 0.04 . . . . . . . 72 VAL CB . 52551 1 307 . 1 . 1 72 72 VAL N N 15 119.326 0.03 . . . . . . . 72 VAL N . 52551 1 308 . 1 . 1 73 73 GLY H H 1 8.510 0.00 . . . . . . . 73 GLY H . 52551 1 309 . 1 . 1 73 73 GLY C C 13 173.874 0.00 . . . . . . . 73 GLY C . 52551 1 310 . 1 . 1 73 73 GLY CA C 13 45.159 0.02 . . . . . . . 73 GLY CA . 52551 1 311 . 1 . 1 73 73 GLY N N 15 112.318 0.02 . . . . . . . 73 GLY N . 52551 1 312 . 1 . 1 74 74 HIS H H 1 8.306 0.00 . . . . . . . 74 HIS H . 52551 1 313 . 1 . 1 74 74 HIS C C 13 175.103 0.01 . . . . . . . 74 HIS C . 52551 1 314 . 1 . 1 74 74 HIS CA C 13 55.687 0.01 . . . . . . . 74 HIS CA . 52551 1 315 . 1 . 1 74 74 HIS CB C 13 30.051 0.05 . . . . . . . 74 HIS CB . 52551 1 316 . 1 . 1 74 74 HIS N N 15 118.890 0.03 . . . . . . . 74 HIS N . 52551 1 317 . 1 . 1 75 75 THR H H 1 8.295 0.01 . . . . . . . 75 THR H . 52551 1 318 . 1 . 1 75 75 THR C C 13 174.387 0.08 . . . . . . . 75 THR C . 52551 1 319 . 1 . 1 75 75 THR CA C 13 61.961 0.02 . . . . . . . 75 THR CA . 52551 1 320 . 1 . 1 75 75 THR CB C 13 69.840 0.00 . . . . . . . 75 THR CB . 52551 1 321 . 1 . 1 75 75 THR N N 15 116.088 0.05 . . . . . . . 75 THR N . 52551 1 322 . 1 . 1 76 76 LEU H H 1 8.489 0.00 . . . . . . . 76 LEU H . 52551 1 323 . 1 . 1 76 76 LEU C C 13 177.806 0.02 . . . . . . . 76 LEU C . 52551 1 324 . 1 . 1 76 76 LEU CA C 13 55.383 0.01 . . . . . . . 76 LEU CA . 52551 1 325 . 1 . 1 76 76 LEU CB C 13 42.220 0.01 . . . . . . . 76 LEU CB . 52551 1 326 . 1 . 1 76 76 LEU N N 15 124.926 0.01 . . . . . . . 76 LEU N . 52551 1 327 . 1 . 1 77 77 GLY H H 1 8.487 0.00 . . . . . . . 77 GLY H . 52551 1 328 . 1 . 1 77 77 GLY C C 13 173.774 0.01 . . . . . . . 77 GLY C . 52551 1 329 . 1 . 1 77 77 GLY CA C 13 45.123 0.02 . . . . . . . 77 GLY CA . 52551 1 330 . 1 . 1 77 77 GLY N N 15 109.700 0.02 . . . . . . . 77 GLY N . 52551 1 331 . 1 . 1 78 78 HIS H H 1 8.226 0.00 . . . . . . . 78 HIS H . 52551 1 332 . 1 . 1 78 78 HIS C C 13 174.457 0.01 . . . . . . . 78 HIS C . 52551 1 333 . 1 . 1 78 78 HIS CA C 13 55.410 0.02 . . . . . . . 78 HIS CA . 52551 1 334 . 1 . 1 78 78 HIS CB C 13 29.980 0.06 . . . . . . . 78 HIS CB . 52551 1 335 . 1 . 1 78 78 HIS N N 15 118.519 0.03 . . . . . . . 78 HIS N . 52551 1 336 . 1 . 1 79 79 ALA H H 1 8.447 0.01 . . . . . . . 79 ALA H . 52551 1 337 . 1 . 1 79 79 ALA C C 13 177.742 0.01 . . . . . . . 79 ALA C . 52551 1 338 . 1 . 1 79 79 ALA CA C 13 52.523 0.02 . . . . . . . 79 ALA CA . 52551 1 339 . 1 . 1 79 79 ALA CB C 13 19.159 0.03 . . . . . . . 79 ALA CB . 52551 1 340 . 1 . 1 79 79 ALA N N 15 125.497 0.02 . . . . . . . 79 ALA N . 52551 1 341 . 1 . 1 80 80 ILE H H 1 8.402 0.00 . . . . . . . 80 ILE H . 52551 1 342 . 1 . 1 80 80 ILE C C 13 176.699 0.01 . . . . . . . 80 ILE C . 52551 1 343 . 1 . 1 80 80 ILE CA C 13 61.214 0.03 . . . . . . . 80 ILE CA . 52551 1 344 . 1 . 1 80 80 ILE CB C 13 38.607 0.04 . . . . . . . 80 ILE CB . 52551 1 345 . 1 . 1 80 80 ILE N N 15 120.847 0.02 . . . . . . . 80 ILE N . 52551 1 346 . 1 . 1 81 81 THR H H 1 8.289 0.01 . . . . . . . 81 THR H . 52551 1 347 . 1 . 1 81 81 THR C C 13 175.012 0.01 . . . . . . . 81 THR C . 52551 1 348 . 1 . 1 81 81 THR CA C 13 61.900 0.05 . . . . . . . 81 THR CA . 52551 1 349 . 1 . 1 81 81 THR CB C 13 69.852 0.00 . . . . . . . 81 THR CB . 52551 1 350 . 1 . 1 81 81 THR N N 15 118.235 0.02 . . . . . . . 81 THR N . 52551 1 351 . 1 . 1 82 82 GLY H H 1 8.493 0.00 . . . . . . . 82 GLY H . 52551 1 352 . 1 . 1 82 82 GLY C C 13 174.375 0.09 . . . . . . . 82 GLY C . 52551 1 353 . 1 . 1 82 82 GLY CA C 13 45.241 0.08 . . . . . . . 82 GLY CA . 52551 1 354 . 1 . 1 82 82 GLY N N 15 111.497 0.01 . . . . . . . 82 GLY N . 52551 1 355 . 1 . 1 83 83 GLY H H 1 8.303 0.01 . . . . . . . 83 GLY H . 52551 1 356 . 1 . 1 83 83 GLY C C 13 173.823 0.01 . . . . . . . 83 GLY C . 52551 1 357 . 1 . 1 83 83 GLY CA C 13 45.061 0.07 . . . . . . . 83 GLY CA . 52551 1 358 . 1 . 1 83 83 GLY N N 15 108.644 0.11 . . . . . . . 83 GLY N . 52551 1 359 . 1 . 1 84 84 PHE H H 1 8.296 0.01 . . . . . . . 84 PHE H . 52551 1 360 . 1 . 1 84 84 PHE C C 13 176.122 0.00 . . . . . . . 84 PHE C . 52551 1 361 . 1 . 1 84 84 PHE CA C 13 57.831 0.02 . . . . . . . 84 PHE CA . 52551 1 362 . 1 . 1 84 84 PHE CB C 13 39.685 0.02 . . . . . . . 84 PHE CB . 52551 1 363 . 1 . 1 84 84 PHE N N 15 120.374 0.04 . . . . . . . 84 PHE N . 52551 1 364 . 1 . 1 85 85 SER H H 1 8.488 0.01 . . . . . . . 85 SER H . 52551 1 365 . 1 . 1 85 85 SER C C 13 174.806 0.00 . . . . . . . 85 SER C . 52551 1 366 . 1 . 1 85 85 SER CA C 13 58.272 0.08 . . . . . . . 85 SER CA . 52551 1 367 . 1 . 1 85 85 SER CB C 13 63.767 0.02 . . . . . . . 85 SER CB . 52551 1 368 . 1 . 1 85 85 SER N N 15 118.527 0.09 . . . . . . . 85 SER N . 52551 1 369 . 1 . 1 86 86 GLY H H 1 7.998 0.01 . . . . . . . 86 GLY H . 52551 1 370 . 1 . 1 86 86 GLY C C 13 174.506 0.01 . . . . . . . 86 GLY C . 52551 1 371 . 1 . 1 86 86 GLY CA C 13 45.406 0.02 . . . . . . . 86 GLY CA . 52551 1 372 . 1 . 1 86 86 GLY N N 15 110.606 0.00 . . . . . . . 86 GLY N . 52551 1 373 . 1 . 1 87 87 GLY H H 1 8.314 0.01 . . . . . . . 87 GLY H . 52551 1 374 . 1 . 1 87 87 GLY C C 13 174.260 0.02 . . . . . . . 87 GLY C . 52551 1 375 . 1 . 1 87 87 GLY CA C 13 45.136 0.02 . . . . . . . 87 GLY CA . 52551 1 376 . 1 . 1 87 87 GLY N N 15 108.817 0.04 . . . . . . . 87 GLY N . 52551 1 377 . 1 . 1 88 88 SER H H 1 8.378 0.01 . . . . . . . 88 SER H . 52551 1 378 . 1 . 1 88 88 SER C C 13 174.366 0.06 . . . . . . . 88 SER C . 52551 1 379 . 1 . 1 88 88 SER CA C 13 58.346 0.02 . . . . . . . 88 SER CA . 52551 1 380 . 1 . 1 88 88 SER CB C 13 63.846 0.02 . . . . . . . 88 SER CB . 52551 1 381 . 1 . 1 88 88 SER N N 15 115.762 0.01 . . . . . . . 88 SER N . 52551 1 382 . 1 . 1 89 89 ASN H H 1 8.575 0.01 . . . . . . . 89 ASN H . 52551 1 383 . 1 . 1 89 89 ASN C C 13 174.661 0.01 . . . . . . . 89 ASN C . 52551 1 384 . 1 . 1 89 89 ASN CA C 13 53.218 0.02 . . . . . . . 89 ASN CA . 52551 1 385 . 1 . 1 89 89 ASN CB C 13 38.799 0.03 . . . . . . . 89 ASN CB . 52551 1 386 . 1 . 1 89 89 ASN N N 15 120.800 0.05 . . . . . . . 89 ASN N . 52551 1 387 . 1 . 1 90 90 ALA H H 1 8.224 0.01 . . . . . . . 90 ALA H . 52551 1 388 . 1 . 1 90 90 ALA C C 13 177.342 0.01 . . . . . . . 90 ALA C . 52551 1 389 . 1 . 1 90 90 ALA CA C 13 52.298 0.01 . . . . . . . 90 ALA CA . 52551 1 390 . 1 . 1 90 90 ALA CB C 13 19.315 0.03 . . . . . . . 90 ALA CB . 52551 1 391 . 1 . 1 90 90 ALA N N 15 123.997 0.00 . . . . . . . 90 ALA N . 52551 1 392 . 1 . 1 91 91 GLU H H 1 8.362 0.00 . . . . . . . 91 GLU H . 52551 1 393 . 1 . 1 91 91 GLU C C 13 174.379 0.00 . . . . . . . 91 GLU C . 52551 1 394 . 1 . 1 91 91 GLU CA C 13 54.230 0.00 . . . . . . . 91 GLU CA . 52551 1 395 . 1 . 1 91 91 GLU CB C 13 29.615 0.00 . . . . . . . 91 GLU CB . 52551 1 396 . 1 . 1 91 91 GLU N N 15 121.881 0.02 . . . . . . . 91 GLU N . 52551 1 397 . 1 . 1 92 92 PRO C C 13 176.494 0.01 . . . . . . . 92 PRO C . 52551 1 398 . 1 . 1 92 92 PRO CA C 13 62.913 0.01 . . . . . . . 92 PRO CA . 52551 1 399 . 1 . 1 93 93 ALA H H 1 8.493 0.00 . . . . . . . 93 ALA H . 52551 1 400 . 1 . 1 93 93 ALA C C 13 177.572 0.02 . . . . . . . 93 ALA C . 52551 1 401 . 1 . 1 93 93 ALA CA C 13 52.318 0.02 . . . . . . . 93 ALA CA . 52551 1 402 . 1 . 1 93 93 ALA CB C 13 19.038 0.04 . . . . . . . 93 ALA CB . 52551 1 403 . 1 . 1 93 93 ALA N N 15 124.551 0.01 . . . . . . . 93 ALA N . 52551 1 404 . 1 . 1 94 94 ARG H H 1 8.453 0.00 . . . . . . . 94 ARG H . 52551 1 405 . 1 . 1 94 94 ARG C C 13 174.383 0.00 . . . . . . . 94 ARG C . 52551 1 406 . 1 . 1 94 94 ARG CA C 13 53.710 0.02 . . . . . . . 94 ARG CA . 52551 1 407 . 1 . 1 94 94 ARG CB C 13 30.206 0.00 . . . . . . . 94 ARG CB . 52551 1 408 . 1 . 1 94 94 ARG N N 15 121.794 0.03 . . . . . . . 94 ARG N . 52551 1 409 . 1 . 1 95 95 PRO C C 13 176.392 0.03 . . . . . . . 95 PRO C . 52551 1 410 . 1 . 1 95 95 PRO CA C 13 63.184 0.02 . . . . . . . 95 PRO CA . 52551 1 411 . 1 . 1 95 95 PRO CB C 13 32.072 0.05 . . . . . . . 95 PRO CB . 52551 1 412 . 1 . 1 96 96 ASP H H 1 8.542 0.01 . . . . . . . 96 ASP H . 52551 1 413 . 1 . 1 96 96 ASP C C 13 176.303 0.05 . . . . . . . 96 ASP C . 52551 1 414 . 1 . 1 96 96 ASP CA C 13 54.198 0.00 . . . . . . . 96 ASP CA . 52551 1 415 . 1 . 1 96 96 ASP CB C 13 40.853 0.01 . . . . . . . 96 ASP CB . 52551 1 416 . 1 . 1 96 96 ASP N N 15 120.324 0.01 . . . . . . . 96 ASP N . 52551 1 417 . 1 . 1 97 97 ILE H H 1 8.113 0.00 . . . . . . . 97 ILE H . 52551 1 418 . 1 . 1 97 97 ILE C C 13 176.238 0.00 . . . . . . . 97 ILE C . 52551 1 419 . 1 . 1 97 97 ILE CA C 13 61.211 0.02 . . . . . . . 97 ILE CA . 52551 1 420 . 1 . 1 97 97 ILE CB C 13 38.668 0.05 . . . . . . . 97 ILE CB . 52551 1 421 . 1 . 1 97 97 ILE N N 15 121.079 0.01 . . . . . . . 97 ILE N . 52551 1 422 . 1 . 1 98 98 THR H H 1 8.284 0.00 . . . . . . . 98 THR H . 52551 1 423 . 1 . 1 98 98 THR C C 13 174.074 0.01 . . . . . . . 98 THR C . 52551 1 424 . 1 . 1 98 98 THR CA C 13 62.007 0.05 . . . . . . . 98 THR CA . 52551 1 425 . 1 . 1 98 98 THR CB C 13 69.859 0.01 . . . . . . . 98 THR CB . 52551 1 426 . 1 . 1 98 98 THR N N 15 118.241 0.02 . . . . . . . 98 THR N . 52551 1 427 . 1 . 1 99 99 TYR H H 1 8.308 0.00 . . . . . . . 99 TYR H . 52551 1 428 . 1 . 1 99 99 TYR C C 13 175.082 0.01 . . . . . . . 99 TYR C . 52551 1 429 . 1 . 1 99 99 TYR CA C 13 58.245 0.01 . . . . . . . 99 TYR CA . 52551 1 430 . 1 . 1 99 99 TYR CB C 13 38.905 0.03 . . . . . . . 99 TYR CB . 52551 1 431 . 1 . 1 99 99 TYR N N 15 123.665 0.02 . . . . . . . 99 TYR N . 52551 1 432 . 1 . 1 100 100 GLN H H 1 8.097 0.01 . . . . . . . 100 GLN H . 52551 1 433 . 1 . 1 100 100 GLN C C 13 174.715 0.01 . . . . . . . 100 GLN C . 52551 1 434 . 1 . 1 100 100 GLN CA C 13 54.692 0.11 . . . . . . . 100 GLN CA . 52551 1 435 . 1 . 1 100 100 GLN CB C 13 30.129 0.04 . . . . . . . 100 GLN CB . 52551 1 436 . 1 . 1 100 100 GLN N N 15 123.963 0.02 . . . . . . . 100 GLN N . 52551 1 437 . 1 . 1 101 101 GLU H H 1 8.494 0.01 . . . . . . . 101 GLU H . 52551 1 438 . 1 . 1 101 101 GLU C C 13 177.528 0.00 . . . . . . . 101 GLU C . 52551 1 439 . 1 . 1 101 101 GLU CA C 13 54.555 0.02 . . . . . . . 101 GLU CA . 52551 1 440 . 1 . 1 101 101 GLU CB C 13 29.353 0.00 . . . . . . . 101 GLU CB . 52551 1 441 . 1 . 1 101 101 GLU N N 15 124.546 0.01 . . . . . . . 101 GLU N . 52551 1 442 . 1 . 1 102 102 PRO C C 13 177.002 0.00 . . . . . . . 102 PRO C . 52551 1 443 . 1 . 1 102 102 PRO CA C 13 63.270 0.02 . . . . . . . 102 PRO CA . 52551 1 444 . 1 . 1 102 102 PRO CB C 13 32.058 0.03 . . . . . . . 102 PRO CB . 52551 1 445 . 1 . 1 103 103 GLN H H 1 8.680 0.00 . . . . . . . 103 GLN H . 52551 1 446 . 1 . 1 103 103 GLN C C 13 176.626 0.02 . . . . . . . 103 GLN C . 52551 1 447 . 1 . 1 103 103 GLN CA C 13 55.787 0.01 . . . . . . . 103 GLN CA . 52551 1 448 . 1 . 1 103 103 GLN CB C 13 29.639 0.05 . . . . . . . 103 GLN CB . 52551 1 449 . 1 . 1 103 103 GLN N N 15 121.296 0.01 . . . . . . . 103 GLN N . 52551 1 450 . 1 . 1 104 104 GLY H H 1 8.561 0.01 . . . . . . . 104 GLY H . 52551 1 451 . 1 . 1 104 104 GLY C C 13 174.219 0.01 . . . . . . . 104 GLY C . 52551 1 452 . 1 . 1 104 104 GLY CA C 13 45.191 0.01 . . . . . . . 104 GLY CA . 52551 1 453 . 1 . 1 104 104 GLY N N 15 110.521 0.05 . . . . . . . 104 GLY N . 52551 1 454 . 1 . 1 105 105 THR H H 1 8.185 0.00 . . . . . . . 105 THR H . 52551 1 455 . 1 . 1 105 105 THR C C 13 174.509 0.03 . . . . . . . 105 THR C . 52551 1 456 . 1 . 1 105 105 THR CA C 13 62.003 0.02 . . . . . . . 105 THR CA . 52551 1 457 . 1 . 1 105 105 THR CB C 13 69.816 0.00 . . . . . . . 105 THR CB . 52551 1 458 . 1 . 1 105 105 THR N N 15 114.122 0.01 . . . . . . . 105 THR N . 52551 1 459 . 1 . 1 106 106 GLN H H 1 8.578 0.00 . . . . . . . 106 GLN H . 52551 1 460 . 1 . 1 106 106 GLN C C 13 173.881 0.00 . . . . . . . 106 GLN C . 52551 1 461 . 1 . 1 106 106 GLN CA C 13 53.654 0.01 . . . . . . . 106 GLN CA . 52551 1 462 . 1 . 1 106 106 GLN CB C 13 28.781 0.00 . . . . . . . 106 GLN CB . 52551 1 463 . 1 . 1 106 106 GLN N N 15 124.381 0.02 . . . . . . . 106 GLN N . 52551 1 464 . 1 . 1 107 107 PRO C C 13 176.689 0.01 . . . . . . . 107 PRO C . 52551 1 465 . 1 . 1 107 107 PRO CA C 13 63.010 0.02 . . . . . . . 107 PRO CA . 52551 1 466 . 1 . 1 107 107 PRO CB C 13 32.038 0.04 . . . . . . . 107 PRO CB . 52551 1 467 . 1 . 1 108 108 ALA H H 1 8.538 0.00 . . . . . . . 108 ALA H . 52551 1 468 . 1 . 1 108 108 ALA C C 13 177.885 0.02 . . . . . . . 108 ALA C . 52551 1 469 . 1 . 1 108 108 ALA CA C 13 52.556 0.01 . . . . . . . 108 ALA CA . 52551 1 470 . 1 . 1 108 108 ALA CB C 13 19.018 0.03 . . . . . . . 108 ALA CB . 52551 1 471 . 1 . 1 108 108 ALA N N 15 124.480 0.01 . . . . . . . 108 ALA N . 52551 1 472 . 1 . 1 109 109 GLN H H 1 8.463 0.00 . . . . . . . 109 GLN H . 52551 1 473 . 1 . 1 109 109 GLN C C 13 175.913 0.05 . . . . . . . 109 GLN C . 52551 1 474 . 1 . 1 109 109 GLN CA C 13 55.717 0.04 . . . . . . . 109 GLN CA . 52551 1 475 . 1 . 1 109 109 GLN CB C 13 29.515 0.05 . . . . . . . 109 GLN CB . 52551 1 476 . 1 . 1 109 109 GLN N N 15 119.729 0.01 . . . . . . . 109 GLN N . 52551 1 477 . 1 . 1 110 110 GLN H H 1 8.530 0.00 . . . . . . . 110 GLN H . 52551 1 478 . 1 . 1 110 110 GLN C C 13 175.834 0.01 . . . . . . . 110 GLN C . 52551 1 479 . 1 . 1 110 110 GLN CA C 13 55.765 0.01 . . . . . . . 110 GLN CA . 52551 1 480 . 1 . 1 110 110 GLN CB C 13 29.483 0.05 . . . . . . . 110 GLN CB . 52551 1 481 . 1 . 1 110 110 GLN N N 15 122.173 0.03 . . . . . . . 110 GLN N . 52551 1 482 . 1 . 1 111 111 GLN H H 1 8.591 0.00 . . . . . . . 111 GLN H . 52551 1 483 . 1 . 1 111 111 GLN C C 13 175.639 0.02 . . . . . . . 111 GLN C . 52551 1 484 . 1 . 1 111 111 GLN CA C 13 55.757 0.01 . . . . . . . 111 GLN CA . 52551 1 485 . 1 . 1 111 111 GLN CB C 13 29.495 0.04 . . . . . . . 111 GLN CB . 52551 1 486 . 1 . 1 111 111 GLN N N 15 122.506 0.02 . . . . . . . 111 GLN N . 52551 1 487 . 1 . 1 112 112 GLN H H 1 8.588 0.00 . . . . . . . 112 GLN H . 52551 1 488 . 1 . 1 112 112 GLN C C 13 175.615 0.00 . . . . . . . 112 GLN C . 52551 1 489 . 1 . 1 112 112 GLN CA C 13 53.537 0.02 . . . . . . . 112 GLN CA . 52551 1 490 . 1 . 1 112 112 GLN CB C 13 28.793 0.00 . . . . . . . 112 GLN CB . 52551 1 491 . 1 . 1 112 112 GLN N N 15 123.899 0.01 . . . . . . . 112 GLN N . 52551 1 stop_ save_