data_30652 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30652 _Entry.Title ; Human CstF-64 RRM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-08 _Entry.Accession_date 2019-08-08 _Entry.Last_release_date 2019-08-30 _Entry.Original_release_date 2019-08-30 _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30652 stop_ 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 M. Latham M. P. . . 30652 2 E. Masoumzadeh E. . . . 30652 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA BINDING PROTEIN' . 30652 'RNA cleavage and polyadenylation' . 30652 'RNA recognition motif' . 30652 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30652 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 241 30652 '15N chemical shifts' 102 30652 '1H chemical shifts' 101 30652 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 . . 2021-10-13 2019-08-08 update BMRB 'update entry citation' 30652 1 . . 2020-08-03 2019-08-08 original author 'original release' 30652 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30653 'Human CstF-64 RRM mutant - D50A' 30652 PDB 6Q2I . 30652 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30652 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32816001 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A missense mutation in the CSTF2 gene that impairs the function of the RNA recognition motif and causes defects in 3' end processing is associated with intellectual disability in humans ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 48 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0353 _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 9804 _Citation.Page_last 9821 _Citation.Year 2020 _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 Petar Grozdanov P. N. . . 30652 1 2 Elahe Masoumzadeh E. . . . 30652 1 3 Vera Kalscheuer V. M. . . 30652 1 4 Thierry Bienvenu T. . . . 30652 1 5 Pierre Billuart P. . . . 30652 1 6 Marie-Ange Delrue M. A. . . 30652 1 7 Michael Latham M. P. . . 30652 1 8 Clinton MacDonald C. C. . . 30652 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30652 _Assembly.ID 1 _Assembly.Name 'Cleavage stimulation factor subunit 2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30652 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30652 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAGLTVRDPAVDRSLRSVFV GNIPYEATEEQLKDIFSEVG PVVSFRLVYDRETGKPKGYG FCEYQDQETALSAMRNLNGR EFSGRALRVDNAASEKNKEE LKSLGTGA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'RNA recognition motif, residues 1-108' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11965.345 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CF-1 64 kDa subunit' common 30652 1 'Cleavage stimulation factor 64 kDa subunit' common 30652 1 CstF-64 common 30652 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 30652 1 2 . ALA . 30652 1 3 . GLY . 30652 1 4 . LEU . 30652 1 5 . THR . 30652 1 6 . VAL . 30652 1 7 . ARG . 30652 1 8 . ASP . 30652 1 9 . PRO . 30652 1 10 . ALA . 30652 1 11 . VAL . 30652 1 12 . ASP . 30652 1 13 . ARG . 30652 1 14 . SER . 30652 1 15 . LEU . 30652 1 16 . ARG . 30652 1 17 . SER . 30652 1 18 . VAL . 30652 1 19 . PHE . 30652 1 20 . VAL . 30652 1 21 . GLY . 30652 1 22 . ASN . 30652 1 23 . ILE . 30652 1 24 . PRO . 30652 1 25 . TYR . 30652 1 26 . GLU . 30652 1 27 . ALA . 30652 1 28 . THR . 30652 1 29 . GLU . 30652 1 30 . GLU . 30652 1 31 . GLN . 30652 1 32 . LEU . 30652 1 33 . LYS . 30652 1 34 . ASP . 30652 1 35 . ILE . 30652 1 36 . PHE . 30652 1 37 . SER . 30652 1 38 . GLU . 30652 1 39 . VAL . 30652 1 40 . GLY . 30652 1 41 . PRO . 30652 1 42 . VAL . 30652 1 43 . VAL . 30652 1 44 . SER . 30652 1 45 . PHE . 30652 1 46 . ARG . 30652 1 47 . LEU . 30652 1 48 . VAL . 30652 1 49 . TYR . 30652 1 50 . ASP . 30652 1 51 . ARG . 30652 1 52 . GLU . 30652 1 53 . THR . 30652 1 54 . GLY . 30652 1 55 . LYS . 30652 1 56 . PRO . 30652 1 57 . LYS . 30652 1 58 . GLY . 30652 1 59 . TYR . 30652 1 60 . GLY . 30652 1 61 . PHE . 30652 1 62 . CYS . 30652 1 63 . GLU . 30652 1 64 . TYR . 30652 1 65 . GLN . 30652 1 66 . ASP . 30652 1 67 . GLN . 30652 1 68 . GLU . 30652 1 69 . THR . 30652 1 70 . ALA . 30652 1 71 . LEU . 30652 1 72 . SER . 30652 1 73 . ALA . 30652 1 74 . MET . 30652 1 75 . ARG . 30652 1 76 . ASN . 30652 1 77 . LEU . 30652 1 78 . ASN . 30652 1 79 . GLY . 30652 1 80 . ARG . 30652 1 81 . GLU . 30652 1 82 . PHE . 30652 1 83 . SER . 30652 1 84 . GLY . 30652 1 85 . ARG . 30652 1 86 . ALA . 30652 1 87 . LEU . 30652 1 88 . ARG . 30652 1 89 . VAL . 30652 1 90 . ASP . 30652 1 91 . ASN . 30652 1 92 . ALA . 30652 1 93 . ALA . 30652 1 94 . SER . 30652 1 95 . GLU . 30652 1 96 . LYS . 30652 1 97 . ASN . 30652 1 98 . LYS . 30652 1 99 . GLU . 30652 1 100 . GLU . 30652 1 101 . LEU . 30652 1 102 . LYS . 30652 1 103 . SER . 30652 1 104 . LEU . 30652 1 105 . GLY . 30652 1 106 . THR . 30652 1 107 . GLY . 30652 1 108 . ALA . 30652 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 30652 1 . ALA 2 2 30652 1 . GLY 3 3 30652 1 . LEU 4 4 30652 1 . THR 5 5 30652 1 . VAL 6 6 30652 1 . ARG 7 7 30652 1 . ASP 8 8 30652 1 . PRO 9 9 30652 1 . ALA 10 10 30652 1 . VAL 11 11 30652 1 . ASP 12 12 30652 1 . ARG 13 13 30652 1 . SER 14 14 30652 1 . LEU 15 15 30652 1 . ARG 16 16 30652 1 . SER 17 17 30652 1 . VAL 18 18 30652 1 . PHE 19 19 30652 1 . VAL 20 20 30652 1 . GLY 21 21 30652 1 . ASN 22 22 30652 1 . ILE 23 23 30652 1 . PRO 24 24 30652 1 . TYR 25 25 30652 1 . GLU 26 26 30652 1 . ALA 27 27 30652 1 . THR 28 28 30652 1 . GLU 29 29 30652 1 . GLU 30 30 30652 1 . GLN 31 31 30652 1 . LEU 32 32 30652 1 . LYS 33 33 30652 1 . ASP 34 34 30652 1 . ILE 35 35 30652 1 . PHE 36 36 30652 1 . SER 37 37 30652 1 . GLU 38 38 30652 1 . VAL 39 39 30652 1 . GLY 40 40 30652 1 . PRO 41 41 30652 1 . VAL 42 42 30652 1 . VAL 43 43 30652 1 . SER 44 44 30652 1 . PHE 45 45 30652 1 . ARG 46 46 30652 1 . LEU 47 47 30652 1 . VAL 48 48 30652 1 . TYR 49 49 30652 1 . ASP 50 50 30652 1 . ARG 51 51 30652 1 . GLU 52 52 30652 1 . THR 53 53 30652 1 . GLY 54 54 30652 1 . LYS 55 55 30652 1 . PRO 56 56 30652 1 . LYS 57 57 30652 1 . GLY 58 58 30652 1 . TYR 59 59 30652 1 . GLY 60 60 30652 1 . PHE 61 61 30652 1 . CYS 62 62 30652 1 . GLU 63 63 30652 1 . TYR 64 64 30652 1 . GLN 65 65 30652 1 . ASP 66 66 30652 1 . GLN 67 67 30652 1 . GLU 68 68 30652 1 . THR 69 69 30652 1 . ALA 70 70 30652 1 . LEU 71 71 30652 1 . SER 72 72 30652 1 . ALA 73 73 30652 1 . MET 74 74 30652 1 . ARG 75 75 30652 1 . ASN 76 76 30652 1 . LEU 77 77 30652 1 . ASN 78 78 30652 1 . GLY 79 79 30652 1 . ARG 80 80 30652 1 . GLU 81 81 30652 1 . PHE 82 82 30652 1 . SER 83 83 30652 1 . GLY 84 84 30652 1 . ARG 85 85 30652 1 . ALA 86 86 30652 1 . LEU 87 87 30652 1 . ARG 88 88 30652 1 . VAL 89 89 30652 1 . ASP 90 90 30652 1 . ASN 91 91 30652 1 . ALA 92 92 30652 1 . ALA 93 93 30652 1 . SER 94 94 30652 1 . GLU 95 95 30652 1 . LYS 96 96 30652 1 . ASN 97 97 30652 1 . LYS 98 98 30652 1 . GLU 99 99 30652 1 . GLU 100 100 30652 1 . LEU 101 101 30652 1 . LYS 102 102 30652 1 . SER 103 103 30652 1 . LEU 104 104 30652 1 . GLY 105 105 30652 1 . THR 106 106 30652 1 . GLY 107 107 30652 1 . ALA 108 108 30652 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 30652 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . CSTF2 . 30652 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 30652 _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' . . 562 Escherichia coli . . . plasmid . . pET22 . . . 30652 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30652 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '980 uM [U-100% 13C; U-100% 15N] RNA Recognition Motif, 90% H2O/10% D2O' _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 'RNA Recognition Motif' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 980 . . uM . . . . 30652 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 30652 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 30652 1 pH 6 . pH 30652 1 pressure 1 . atm 30652 1 temperature 303 . K 30652 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30652 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30652 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30652 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30652 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version 9.6 _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' . . 30652 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30652 2 'peak picking' . 30652 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30652 _Software.ID 3 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30652 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30652 3 'structure calculation' . 30652 3 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 30652 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _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 30652 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Agilent DD2 . 600 . . . 30652 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 30652 _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 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30652 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30652 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30652 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30652 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30652 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 30652 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 46.29 internal indirect 0.251449530 . . . . . 30652 1 H 1 water protons . . . . ppm 4.754 internal direct 0 . . . . . 30652 1 N 15 water protons . . . . ppm 118.976 internal indirect 0.101329118 . . . . . 30652 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 30652 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 30652 1 2 '3D HNCACB' . . . 30652 1 3 '3D HNCO' . . . 30652 1 4 '3D HN(CA)CO' . . . 30652 1 5 '2D 1H-1H TOCSY' . . . 30652 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 176.012 0.004 . 1 . . . . A 1 MET C . 30652 1 2 . 1 . 1 1 1 MET CA C 13 55.453 0.003 . 1 . . . . A 1 MET CA . 30652 1 3 . 1 . 1 1 1 MET CB C 13 32.655 0.088 . 1 . . . . A 1 MET CB . 30652 1 4 . 1 . 1 1 1 MET N N 15 122.629 0.000 . 1 . . . . A 1 MET N . 30652 1 5 . 1 . 1 2 2 ALA H H 1 8.261 0.004 . 1 . . . . A 2 ALA H . 30652 1 6 . 1 . 1 2 2 ALA C C 13 178.096 0.039 . 1 . . . . A 2 ALA C . 30652 1 7 . 1 . 1 2 2 ALA CA C 13 52.908 0.040 . 1 . . . . A 2 ALA CA . 30652 1 8 . 1 . 1 2 2 ALA CB C 13 19.113 0.056 . 1 . . . . A 2 ALA CB . 30652 1 9 . 1 . 1 2 2 ALA N N 15 125.227 0.000 . 1 . . . . A 2 ALA N . 30652 1 10 . 1 . 1 3 3 GLY H H 1 8.333 0.003 . 1 . . . . A 3 GLY H . 30652 1 11 . 1 . 1 3 3 GLY C C 13 174.049 0.004 . 1 . . . . A 3 GLY C . 30652 1 12 . 1 . 1 3 3 GLY N N 15 108.089 0.030 . 1 . . . . A 3 GLY N . 30652 1 13 . 1 . 1 4 4 LEU H H 1 8.006 0.002 . 1 . . . . A 4 LEU H . 30652 1 14 . 1 . 1 4 4 LEU C C 13 177.523 0.004 . 1 . . . . A 4 LEU C . 30652 1 15 . 1 . 1 4 4 LEU CA C 13 55.248 0.020 . 1 . . . . A 4 LEU CA . 30652 1 16 . 1 . 1 4 4 LEU CB C 13 42.614 0.027 . 1 . . . . A 4 LEU CB . 30652 1 17 . 1 . 1 4 4 LEU N N 15 121.493 0.000 . 1 . . . . A 4 LEU N . 30652 1 18 . 1 . 1 5 5 THR H H 1 8.181 0.003 . 1 . . . . A 5 THR H . 30652 1 19 . 1 . 1 5 5 THR C C 13 174.335 0.019 . 1 . . . . A 5 THR C . 30652 1 20 . 1 . 1 5 5 THR CA C 13 61.937 0.077 . 1 . . . . A 5 THR CA . 30652 1 21 . 1 . 1 5 5 THR CB C 13 69.810 0.041 . 1 . . . . A 5 THR CB . 30652 1 22 . 1 . 1 5 5 THR N N 15 115.733 0.000 . 1 . . . . A 5 THR N . 30652 1 23 . 1 . 1 6 6 VAL H H 1 8.129 0.002 . 1 . . . . A 6 VAL H . 30652 1 24 . 1 . 1 6 6 VAL C C 13 175.701 0.006 . 1 . . . . A 6 VAL C . 30652 1 25 . 1 . 1 6 6 VAL CB C 13 32.856 0.040 . 1 . . . . A 6 VAL CB . 30652 1 26 . 1 . 1 6 6 VAL N N 15 123.063 0.000 . 1 . . . . A 6 VAL N . 30652 1 27 . 1 . 1 7 7 ARG H H 1 8.375 0.002 . 1 . . . . A 7 ARG H . 30652 1 28 . 1 . 1 7 7 ARG CA C 13 55.827 0.011 . 1 . . . . A 7 ARG CA . 30652 1 29 . 1 . 1 7 7 ARG CB C 13 31.082 0.068 . 1 . . . . A 7 ARG CB . 30652 1 30 . 1 . 1 7 7 ARG N N 15 125.203 0.000 . 1 . . . . A 7 ARG N . 30652 1 31 . 1 . 1 8 8 ASP H H 1 8.350 0.003 . 1 . . . . A 8 ASP H . 30652 1 32 . 1 . 1 8 8 ASP N N 15 123.334 0.000 . 1 . . . . A 8 ASP N . 30652 1 33 . 1 . 1 9 9 PRO C C 13 177.383 0.000 . 1 . . . . A 9 PRO C . 30652 1 34 . 1 . 1 10 10 ALA H H 1 8.372 0.004 . 1 . . . . A 10 ALA H . 30652 1 35 . 1 . 1 10 10 ALA C C 13 179.154 0.004 . 1 . . . . A 10 ALA C . 30652 1 36 . 1 . 1 10 10 ALA CA C 13 53.505 0.004 . 1 . . . . A 10 ALA CA . 30652 1 37 . 1 . 1 10 10 ALA CB C 13 18.884 0.031 . 1 . . . . A 10 ALA CB . 30652 1 38 . 1 . 1 10 10 ALA N N 15 121.989 0.000 . 1 . . . . A 10 ALA N . 30652 1 39 . 1 . 1 11 11 VAL H H 1 7.727 0.007 . 1 . . . . A 11 VAL H . 30652 1 40 . 1 . 1 11 11 VAL C C 13 176.888 0.004 . 1 . . . . A 11 VAL C . 30652 1 41 . 1 . 1 11 11 VAL CA C 13 63.621 0.027 . 1 . . . . A 11 VAL CA . 30652 1 42 . 1 . 1 11 11 VAL N N 15 118.879 0.000 . 1 . . . . A 11 VAL N . 30652 1 43 . 1 . 1 12 12 ASP H H 1 8.185 0.009 . 1 . . . . A 12 ASP H . 30652 1 44 . 1 . 1 12 12 ASP CB C 13 41.912 0.022 . 1 . . . . A 12 ASP CB . 30652 1 45 . 1 . 1 12 12 ASP N N 15 122.960 0.024 . 1 . . . . A 12 ASP N . 30652 1 46 . 1 . 1 13 13 ARG H H 1 8.259 0.006 . 1 . . . . A 13 ARG H . 30652 1 47 . 1 . 1 13 13 ARG C C 13 178.918 0.002 . 1 . . . . A 13 ARG C . 30652 1 48 . 1 . 1 13 13 ARG CA C 13 59.385 0.035 . 1 . . . . A 13 ARG CA . 30652 1 49 . 1 . 1 13 13 ARG CB C 13 30.269 0.029 . 1 . . . . A 13 ARG CB . 30652 1 50 . 1 . 1 13 13 ARG N N 15 121.291 0.058 . 1 . . . . A 13 ARG N . 30652 1 51 . 1 . 1 14 14 SER H H 1 8.434 0.009 . 1 . . . . A 14 SER H . 30652 1 52 . 1 . 1 14 14 SER C C 13 175.541 0.037 . 1 . . . . A 14 SER C . 30652 1 53 . 1 . 1 14 14 SER N N 15 117.165 0.000 . 1 . . . . A 14 SER N . 30652 1 54 . 1 . 1 15 15 LEU H H 1 7.470 0.008 . 1 . . . . A 15 LEU H . 30652 1 55 . 1 . 1 15 15 LEU C C 13 177.159 0.013 . 1 . . . . A 15 LEU C . 30652 1 56 . 1 . 1 15 15 LEU CA C 13 56.513 0.061 . 1 . . . . A 15 LEU CA . 30652 1 57 . 1 . 1 15 15 LEU CB C 13 42.135 0.025 . 1 . . . . A 15 LEU CB . 30652 1 58 . 1 . 1 15 15 LEU N N 15 120.170 0.000 . 1 . . . . A 15 LEU N . 30652 1 59 . 1 . 1 16 16 ARG H H 1 7.181 0.006 . 1 . . . . A 16 ARG H . 30652 1 60 . 1 . 1 16 16 ARG C C 13 173.601 0.021 . 1 . . . . A 16 ARG C . 30652 1 61 . 1 . 1 16 16 ARG CA C 13 55.089 0.031 . 1 . . . . A 16 ARG CA . 30652 1 62 . 1 . 1 16 16 ARG N N 15 113.505 0.051 . 1 . . . . A 16 ARG N . 30652 1 63 . 1 . 1 17 17 SER H H 1 7.162 0.007 . 1 . . . . A 17 SER H . 30652 1 64 . 1 . 1 17 17 SER C C 13 172.364 0.023 . 1 . . . . A 17 SER C . 30652 1 65 . 1 . 1 17 17 SER CA C 13 57.077 0.031 . 1 . . . . A 17 SER CA . 30652 1 66 . 1 . 1 17 17 SER CB C 13 66.306 0.049 . 1 . . . . A 17 SER CB . 30652 1 67 . 1 . 1 17 17 SER N N 15 113.397 0.000 . 1 . . . . A 17 SER N . 30652 1 68 . 1 . 1 18 18 VAL H H 1 9.066 0.003 . 1 . . . . A 18 VAL H . 30652 1 69 . 1 . 1 18 18 VAL C C 13 175.322 0.010 . 1 . . . . A 18 VAL C . 30652 1 70 . 1 . 1 18 18 VAL CA C 13 59.081 0.007 . 1 . . . . A 18 VAL CA . 30652 1 71 . 1 . 1 18 18 VAL CB C 13 33.849 0.024 . 1 . . . . A 18 VAL CB . 30652 1 72 . 1 . 1 18 18 VAL N N 15 111.212 0.039 . 1 . . . . A 18 VAL N . 30652 1 73 . 1 . 1 19 19 PHE H H 1 8.763 0.003 . 1 . . . . A 19 PHE H . 30652 1 74 . 1 . 1 19 19 PHE C C 13 173.293 0.002 . 1 . . . . A 19 PHE C . 30652 1 75 . 1 . 1 19 19 PHE CA C 13 57.059 0.005 . 1 . . . . A 19 PHE CA . 30652 1 76 . 1 . 1 19 19 PHE CB C 13 41.381 0.028 . 1 . . . . A 19 PHE CB . 30652 1 77 . 1 . 1 19 19 PHE N N 15 124.678 0.000 . 1 . . . . A 19 PHE N . 30652 1 78 . 1 . 1 20 20 VAL H H 1 7.860 0.002 . 1 . . . . A 20 VAL H . 30652 1 79 . 1 . 1 20 20 VAL C C 13 173.667 0.001 . 1 . . . . A 20 VAL C . 30652 1 80 . 1 . 1 20 20 VAL CA C 13 60.008 0.026 . 1 . . . . A 20 VAL CA . 30652 1 81 . 1 . 1 20 20 VAL CB C 13 33.638 0.025 . 1 . . . . A 20 VAL CB . 30652 1 82 . 1 . 1 20 20 VAL N N 15 127.787 0.000 . 1 . . . . A 20 VAL N . 30652 1 83 . 1 . 1 21 21 GLY H H 1 9.440 0.005 . 1 . . . . A 21 GLY H . 30652 1 84 . 1 . 1 21 21 GLY CA C 13 43.074 0.020 . 1 . . . . A 21 GLY CA . 30652 1 85 . 1 . 1 21 21 GLY N N 15 111.800 0.021 . 1 . . . . A 21 GLY N . 30652 1 86 . 1 . 1 22 22 ASN H H 1 8.570 0.005 . 1 . . . . A 22 ASN H . 30652 1 87 . 1 . 1 22 22 ASN C C 13 173.769 0.025 . 1 . . . . A 22 ASN C . 30652 1 88 . 1 . 1 22 22 ASN CA C 13 53.317 0.006 . 1 . . . . A 22 ASN CA . 30652 1 89 . 1 . 1 22 22 ASN CB C 13 38.335 0.019 . 1 . . . . A 22 ASN CB . 30652 1 90 . 1 . 1 22 22 ASN N N 15 116.087 0.000 . 1 . . . . A 22 ASN N . 30652 1 91 . 1 . 1 23 23 ILE H H 1 7.669 0.006 . 1 . . . . A 23 ILE H . 30652 1 92 . 1 . 1 23 23 ILE N N 15 115.270 0.019 . 1 . . . . A 23 ILE N . 30652 1 93 . 1 . 1 24 24 PRO C C 13 177.423 0.000 . 1 . . . . A 24 PRO C . 30652 1 94 . 1 . 1 25 25 TYR H H 1 8.343 0.003 . 1 . . . . A 25 TYR H . 30652 1 95 . 1 . 1 25 25 TYR CA C 13 60.048 0.039 . 1 . . . . A 25 TYR CA . 30652 1 96 . 1 . 1 25 25 TYR CB C 13 38.024 0.003 . 1 . . . . A 25 TYR CB . 30652 1 97 . 1 . 1 25 25 TYR N N 15 122.907 0.000 . 1 . . . . A 25 TYR N . 30652 1 98 . 1 . 1 26 26 GLU H H 1 9.153 0.007 . 1 . . . . A 26 GLU H . 30652 1 99 . 1 . 1 26 26 GLU C C 13 176.523 0.003 . 1 . . . . A 26 GLU C . 30652 1 100 . 1 . 1 26 26 GLU CA C 13 57.182 0.004 . 1 . . . . A 26 GLU CA . 30652 1 101 . 1 . 1 26 26 GLU CB C 13 28.818 0.027 . 1 . . . . A 26 GLU CB . 30652 1 102 . 1 . 1 26 26 GLU N N 15 116.277 0.000 . 1 . . . . A 26 GLU N . 30652 1 103 . 1 . 1 27 27 ALA H H 1 7.432 0.005 . 1 . . . . A 27 ALA H . 30652 1 104 . 1 . 1 27 27 ALA C C 13 177.008 0.011 . 1 . . . . A 27 ALA C . 30652 1 105 . 1 . 1 27 27 ALA N N 15 122.692 0.000 . 1 . . . . A 27 ALA N . 30652 1 106 . 1 . 1 28 28 THR H H 1 7.917 0.003 . 1 . . . . A 28 THR H . 30652 1 107 . 1 . 1 28 28 THR CA C 13 58.701 0.052 . 1 . . . . A 28 THR CA . 30652 1 108 . 1 . 1 28 28 THR CB C 13 71.653 0.032 . 1 . . . . A 28 THR CB . 30652 1 109 . 1 . 1 28 28 THR N N 15 109.778 0.000 . 1 . . . . A 28 THR N . 30652 1 110 . 1 . 1 29 29 GLU H H 1 9.198 0.010 . 1 . . . . A 29 GLU H . 30652 1 111 . 1 . 1 29 29 GLU C C 13 178.154 0.000 . 1 . . . . A 29 GLU C . 30652 1 112 . 1 . 1 29 29 GLU CA C 13 60.414 0.082 . 1 . . . . A 29 GLU CA . 30652 1 113 . 1 . 1 29 29 GLU CB C 13 29.496 0.039 . 1 . . . . A 29 GLU CB . 30652 1 114 . 1 . 1 29 29 GLU N N 15 120.792 0.000 . 1 . . . . A 29 GLU N . 30652 1 115 . 1 . 1 30 30 GLU H H 1 8.501 0.001 . 1 . . . . A 30 GLU H . 30652 1 116 . 1 . 1 30 30 GLU C C 13 178.686 0.012 . 1 . . . . A 30 GLU C . 30652 1 117 . 1 . 1 30 30 GLU CB C 13 29.358 0.099 . 1 . . . . A 30 GLU CB . 30652 1 118 . 1 . 1 30 30 GLU N N 15 117.527 0.000 . 1 . . . . A 30 GLU N . 30652 1 119 . 1 . 1 31 31 GLN H H 1 7.545 0.003 . 1 . . . . A 31 GLN H . 30652 1 120 . 1 . 1 31 31 GLN C C 13 179.800 0.009 . 1 . . . . A 31 GLN C . 30652 1 121 . 1 . 1 31 31 GLN CA C 13 58.322 0.010 . 1 . . . . A 31 GLN CA . 30652 1 122 . 1 . 1 31 31 GLN CB C 13 29.204 0.054 . 1 . . . . A 31 GLN CB . 30652 1 123 . 1 . 1 31 31 GLN N N 15 118.011 0.000 . 1 . . . . A 31 GLN N . 30652 1 124 . 1 . 1 32 32 LEU H H 1 7.491 0.006 . 1 . . . . A 32 LEU H . 30652 1 125 . 1 . 1 32 32 LEU C C 13 178.494 0.025 . 1 . . . . A 32 LEU C . 30652 1 126 . 1 . 1 32 32 LEU CA C 13 57.046 0.017 . 1 . . . . A 32 LEU CA . 30652 1 127 . 1 . 1 32 32 LEU CB C 13 39.385 0.076 . 1 . . . . A 32 LEU CB . 30652 1 128 . 1 . 1 32 32 LEU N N 15 119.532 0.000 . 1 . . . . A 32 LEU N . 30652 1 129 . 1 . 1 33 33 LYS H H 1 8.538 0.005 . 1 . . . . A 33 LYS H . 30652 1 130 . 1 . 1 33 33 LYS CA C 13 61.187 0.018 . 1 . . . . A 33 LYS CA . 30652 1 131 . 1 . 1 33 33 LYS CB C 13 31.874 0.018 . 1 . . . . A 33 LYS CB . 30652 1 132 . 1 . 1 33 33 LYS N N 15 121.046 0.000 . 1 . . . . A 33 LYS N . 30652 1 133 . 1 . 1 34 34 ASP H H 1 7.477 0.009 . 1 . . . . A 34 ASP H . 30652 1 134 . 1 . 1 34 34 ASP C C 13 178.846 0.002 . 1 . . . . A 34 ASP C . 30652 1 135 . 1 . 1 34 34 ASP CA C 13 57.817 0.022 . 1 . . . . A 34 ASP CA . 30652 1 136 . 1 . 1 34 34 ASP CB C 13 40.406 0.010 . 1 . . . . A 34 ASP CB . 30652 1 137 . 1 . 1 34 34 ASP N N 15 118.795 0.000 . 1 . . . . A 34 ASP N . 30652 1 138 . 1 . 1 35 35 ILE H H 1 7.319 0.003 . 1 . . . . A 35 ILE H . 30652 1 139 . 1 . 1 35 35 ILE C C 13 178.122 0.001 . 1 . . . . A 35 ILE C . 30652 1 140 . 1 . 1 35 35 ILE CA C 13 64.216 0.014 . 1 . . . . A 35 ILE CA . 30652 1 141 . 1 . 1 35 35 ILE CB C 13 38.422 0.025 . 1 . . . . A 35 ILE CB . 30652 1 142 . 1 . 1 35 35 ILE N N 15 119.634 0.019 . 1 . . . . A 35 ILE N . 30652 1 143 . 1 . 1 36 36 PHE H H 1 8.567 0.003 . 1 . . . . A 36 PHE H . 30652 1 144 . 1 . 1 36 36 PHE C C 13 178.138 0.000 . 1 . . . . A 36 PHE C . 30652 1 145 . 1 . 1 36 36 PHE CA C 13 61.912 0.000 . 1 . . . . A 36 PHE CA . 30652 1 146 . 1 . 1 36 36 PHE CB C 13 37.754 0.000 . 1 . . . . A 36 PHE CB . 30652 1 147 . 1 . 1 36 36 PHE N N 15 117.104 0.012 . 1 . . . . A 36 PHE N . 30652 1 148 . 1 . 1 37 37 SER H H 1 8.130 0.003 . 1 . . . . A 37 SER H . 30652 1 149 . 1 . 1 37 37 SER CA C 13 59.548 0.000 . 1 . . . . A 37 SER CA . 30652 1 150 . 1 . 1 37 37 SER CB C 13 63.492 0.000 . 1 . . . . A 37 SER CB . 30652 1 151 . 1 . 1 37 37 SER N N 15 116.845 0.020 . 1 . . . . A 37 SER N . 30652 1 152 . 1 . 1 38 38 GLU H H 1 7.694 0.002 . 1 . . . . A 38 GLU H . 30652 1 153 . 1 . 1 38 38 GLU C C 13 178.046 0.012 . 1 . . . . A 38 GLU C . 30652 1 154 . 1 . 1 38 38 GLU CA C 13 59.505 0.043 . 1 . . . . A 38 GLU CA . 30652 1 155 . 1 . 1 38 38 GLU CB C 13 30.599 0.043 . 1 . . . . A 38 GLU CB . 30652 1 156 . 1 . 1 38 38 GLU N N 15 121.365 0.000 . 1 . . . . A 38 GLU N . 30652 1 157 . 1 . 1 39 39 VAL H H 1 6.506 0.002 . 1 . . . . A 39 VAL H . 30652 1 158 . 1 . 1 39 39 VAL C C 13 174.872 0.004 . 1 . . . . A 39 VAL C . 30652 1 159 . 1 . 1 39 39 VAL CA C 13 61.387 0.001 . 1 . . . . A 39 VAL CA . 30652 1 160 . 1 . 1 39 39 VAL CB C 13 31.540 0.004 . 1 . . . . A 39 VAL CB . 30652 1 161 . 1 . 1 39 39 VAL N N 15 104.406 0.040 . 1 . . . . A 39 VAL N . 30652 1 162 . 1 . 1 40 40 GLY H H 1 7.235 0.003 . 1 . . . . A 40 GLY H . 30652 1 163 . 1 . 1 40 40 GLY N N 15 110.487 0.000 . 1 . . . . A 40 GLY N . 30652 1 164 . 1 . 1 42 42 VAL H H 1 8.389 0.005 . 1 . . . . A 42 VAL H . 30652 1 165 . 1 . 1 42 42 VAL C C 13 176.884 0.009 . 1 . . . . A 42 VAL C . 30652 1 166 . 1 . 1 42 42 VAL CA C 13 62.189 0.008 . 1 . . . . A 42 VAL CA . 30652 1 167 . 1 . 1 42 42 VAL CB C 13 33.815 0.014 . 1 . . . . A 42 VAL CB . 30652 1 168 . 1 . 1 42 42 VAL N N 15 124.534 0.049 . 1 . . . . A 42 VAL N . 30652 1 169 . 1 . 1 43 43 VAL H H 1 9.105 0.005 . 1 . . . . A 43 VAL H . 30652 1 170 . 1 . 1 43 43 VAL CA C 13 64.990 0.001 . 1 . . . . A 43 VAL CA . 30652 1 171 . 1 . 1 43 43 VAL CB C 13 32.294 0.053 . 1 . . . . A 43 VAL CB . 30652 1 172 . 1 . 1 43 43 VAL N N 15 129.959 0.000 . 1 . . . . A 43 VAL N . 30652 1 173 . 1 . 1 44 44 SER H H 1 7.327 0.010 . 1 . . . . A 44 SER H . 30652 1 174 . 1 . 1 44 44 SER CA C 13 57.701 0.024 . 1 . . . . A 44 SER CA . 30652 1 175 . 1 . 1 44 44 SER CB C 13 65.582 0.004 . 1 . . . . A 44 SER CB . 30652 1 176 . 1 . 1 44 44 SER N N 15 110.641 0.000 . 1 . . . . A 44 SER N . 30652 1 177 . 1 . 1 45 45 PHE H H 1 8.856 0.004 . 1 . . . . A 45 PHE H . 30652 1 178 . 1 . 1 45 45 PHE CB C 13 42.723 0.016 . 1 . . . . A 45 PHE CB . 30652 1 179 . 1 . 1 45 45 PHE N N 15 125.905 0.000 . 1 . . . . A 45 PHE N . 30652 1 180 . 1 . 1 46 46 ARG H H 1 8.121 0.006 . 1 . . . . A 46 ARG H . 30652 1 181 . 1 . 1 46 46 ARG C C 13 175.222 0.001 . 1 . . . . A 46 ARG C . 30652 1 182 . 1 . 1 46 46 ARG CA C 13 53.426 0.030 . 1 . . . . A 46 ARG CA . 30652 1 183 . 1 . 1 46 46 ARG CB C 13 32.994 0.015 . 1 . . . . A 46 ARG CB . 30652 1 184 . 1 . 1 46 46 ARG N N 15 126.350 0.000 . 1 . . . . A 46 ARG N . 30652 1 185 . 1 . 1 47 47 LEU H H 1 9.203 0.007 . 1 . . . . A 47 LEU H . 30652 1 186 . 1 . 1 47 47 LEU CA C 13 54.430 0.010 . 1 . . . . A 47 LEU CA . 30652 1 187 . 1 . 1 47 47 LEU CB C 13 43.021 0.017 . 1 . . . . A 47 LEU CB . 30652 1 188 . 1 . 1 47 47 LEU N N 15 124.967 0.000 . 1 . . . . A 47 LEU N . 30652 1 189 . 1 . 1 48 48 VAL H H 1 7.444 0.002 . 1 . . . . A 48 VAL H . 30652 1 190 . 1 . 1 48 48 VAL C C 13 174.855 0.000 . 1 . . . . A 48 VAL C . 30652 1 191 . 1 . 1 48 48 VAL CA C 13 62.532 0.023 . 1 . . . . A 48 VAL CA . 30652 1 192 . 1 . 1 48 48 VAL CB C 13 31.618 0.049 . 1 . . . . A 48 VAL CB . 30652 1 193 . 1 . 1 48 48 VAL N N 15 119.248 0.000 . 1 . . . . A 48 VAL N . 30652 1 194 . 1 . 1 49 49 TYR H H 1 8.682 0.002 . 1 . . . . A 49 TYR H . 30652 1 195 . 1 . 1 49 49 TYR C C 13 175.411 0.007 . 1 . . . . A 49 TYR C . 30652 1 196 . 1 . 1 49 49 TYR CA C 13 56.752 0.004 . 1 . . . . A 49 TYR CA . 30652 1 197 . 1 . 1 49 49 TYR CB C 13 40.904 0.049 . 1 . . . . A 49 TYR CB . 30652 1 198 . 1 . 1 49 49 TYR N N 15 126.596 0.000 . 1 . . . . A 49 TYR N . 30652 1 199 . 1 . 1 50 50 ASP H H 1 9.010 0.002 . 1 . . . . A 50 ASP H . 30652 1 200 . 1 . 1 50 50 ASP C C 13 177.737 0.008 . 1 . . . . A 50 ASP C . 30652 1 201 . 1 . 1 50 50 ASP CA C 13 54.436 0.005 . 1 . . . . A 50 ASP CA . 30652 1 202 . 1 . 1 50 50 ASP CB C 13 43.311 0.009 . 1 . . . . A 50 ASP CB . 30652 1 203 . 1 . 1 50 50 ASP N N 15 122.796 0.000 . 1 . . . . A 50 ASP N . 30652 1 204 . 1 . 1 51 51 ARG H H 1 9.035 0.005 . 1 . . . . A 51 ARG H . 30652 1 205 . 1 . 1 51 51 ARG C C 13 177.312 0.008 . 1 . . . . A 51 ARG C . 30652 1 206 . 1 . 1 51 51 ARG CA C 13 58.744 0.047 . 1 . . . . A 51 ARG CA . 30652 1 207 . 1 . 1 51 51 ARG CB C 13 30.228 0.042 . 1 . . . . A 51 ARG CB . 30652 1 208 . 1 . 1 51 51 ARG N N 15 128.392 0.000 . 1 . . . . A 51 ARG N . 30652 1 209 . 1 . 1 52 52 GLU H H 1 8.575 0.002 . 1 . . . . A 52 GLU H . 30652 1 210 . 1 . 1 52 52 GLU C C 13 178.473 0.010 . 1 . . . . A 52 GLU C . 30652 1 211 . 1 . 1 52 52 GLU CB C 13 30.380 0.050 . 1 . . . . A 52 GLU CB . 30652 1 212 . 1 . 1 52 52 GLU N N 15 117.447 0.007 . 1 . . . . A 52 GLU N . 30652 1 213 . 1 . 1 53 53 THR H H 1 8.243 0.011 . 1 . . . . A 53 THR H . 30652 1 214 . 1 . 1 53 53 THR C C 13 176.748 0.013 . 1 . . . . A 53 THR C . 30652 1 215 . 1 . 1 53 53 THR CA C 13 61.844 0.005 . 1 . . . . A 53 THR CA . 30652 1 216 . 1 . 1 53 53 THR CB C 13 71.275 0.036 . 1 . . . . A 53 THR CB . 30652 1 217 . 1 . 1 53 53 THR N N 15 106.665 0.020 . 1 . . . . A 53 THR N . 30652 1 218 . 1 . 1 54 54 GLY H H 1 8.292 0.003 . 1 . . . . A 54 GLY H . 30652 1 219 . 1 . 1 54 54 GLY C C 13 173.879 0.009 . 1 . . . . A 54 GLY C . 30652 1 220 . 1 . 1 54 54 GLY CA C 13 45.745 0.011 . 1 . . . . A 54 GLY CA . 30652 1 221 . 1 . 1 54 54 GLY N N 15 110.979 0.040 . 1 . . . . A 54 GLY N . 30652 1 222 . 1 . 1 55 55 LYS H H 1 7.748 0.003 . 1 . . . . A 55 LYS H . 30652 1 223 . 1 . 1 55 55 LYS N N 15 119.995 0.000 . 1 . . . . A 55 LYS N . 30652 1 224 . 1 . 1 56 56 PRO C C 13 177.444 0.000 . 1 . . . . A 56 PRO C . 30652 1 225 . 1 . 1 57 57 LYS H H 1 8.244 0.003 . 1 . . . . A 57 LYS H . 30652 1 226 . 1 . 1 57 57 LYS CA C 13 56.722 0.030 . 1 . . . . A 57 LYS CA . 30652 1 227 . 1 . 1 57 57 LYS CB C 13 33.302 0.077 . 1 . . . . A 57 LYS CB . 30652 1 228 . 1 . 1 57 57 LYS N N 15 118.670 0.000 . 1 . . . . A 57 LYS N . 30652 1 229 . 1 . 1 58 58 GLY H H 1 7.996 0.000 . 1 . . . . A 58 GLY H . 30652 1 230 . 1 . 1 58 58 GLY N N 15 107.717 0.000 . 1 . . . . A 58 GLY N . 30652 1 231 . 1 . 1 59 59 TYR H H 1 6.943 0.003 . 1 . . . . A 59 TYR H . 30652 1 232 . 1 . 1 59 59 TYR C C 13 173.748 0.002 . 1 . . . . A 59 TYR C . 30652 1 233 . 1 . 1 59 59 TYR CA C 13 54.983 0.002 . 1 . . . . A 59 TYR CA . 30652 1 234 . 1 . 1 59 59 TYR CB C 13 41.259 0.055 . 1 . . . . A 59 TYR CB . 30652 1 235 . 1 . 1 59 59 TYR N N 15 113.130 0.043 . 1 . . . . A 59 TYR N . 30652 1 236 . 1 . 1 60 60 GLY H H 1 8.781 0.003 . 1 . . . . A 60 GLY H . 30652 1 237 . 1 . 1 60 60 GLY C C 13 168.943 0.014 . 1 . . . . A 60 GLY C . 30652 1 238 . 1 . 1 60 60 GLY N N 15 107.075 0.021 . 1 . . . . A 60 GLY N . 30652 1 239 . 1 . 1 61 61 PHE H H 1 8.282 0.003 . 1 . . . . A 61 PHE H . 30652 1 240 . 1 . 1 61 61 PHE C C 13 174.069 0.011 . 1 . . . . A 61 PHE C . 30652 1 241 . 1 . 1 61 61 PHE CA C 13 56.139 0.006 . 1 . . . . A 61 PHE CA . 30652 1 242 . 1 . 1 61 61 PHE CB C 13 44.042 0.003 . 1 . . . . A 61 PHE CB . 30652 1 243 . 1 . 1 61 61 PHE N N 15 113.499 0.045 . 1 . . . . A 61 PHE N . 30652 1 244 . 1 . 1 62 62 CYS H H 1 8.624 0.004 . 1 . . . . A 62 CYS H . 30652 1 245 . 1 . 1 62 62 CYS C C 13 171.495 0.010 . 1 . . . . A 62 CYS C . 30652 1 246 . 1 . 1 62 62 CYS CA C 13 56.990 0.026 . 1 . . . . A 62 CYS CA . 30652 1 247 . 1 . 1 62 62 CYS CB C 13 27.952 0.001 . 1 . . . . A 62 CYS CB . 30652 1 248 . 1 . 1 62 62 CYS N N 15 123.791 0.000 . 1 . . . . A 62 CYS N . 30652 1 249 . 1 . 1 63 63 GLU H H 1 8.917 0.003 . 1 . . . . A 63 GLU H . 30652 1 250 . 1 . 1 63 63 GLU C C 13 174.445 0.006 . 1 . . . . A 63 GLU C . 30652 1 251 . 1 . 1 63 63 GLU CA C 13 55.363 0.033 . 1 . . . . A 63 GLU CA . 30652 1 252 . 1 . 1 63 63 GLU CB C 13 32.537 0.006 . 1 . . . . A 63 GLU CB . 30652 1 253 . 1 . 1 63 63 GLU N N 15 131.968 0.000 . 1 . . . . A 63 GLU N . 30652 1 254 . 1 . 1 64 64 TYR H H 1 8.940 0.002 . 1 . . . . A 64 TYR H . 30652 1 255 . 1 . 1 64 64 TYR C C 13 175.086 0.013 . 1 . . . . A 64 TYR C . 30652 1 256 . 1 . 1 64 64 TYR CA C 13 58.407 0.030 . 1 . . . . A 64 TYR CA . 30652 1 257 . 1 . 1 64 64 TYR CB C 13 40.739 0.005 . 1 . . . . A 64 TYR CB . 30652 1 258 . 1 . 1 64 64 TYR N N 15 126.315 0.000 . 1 . . . . A 64 TYR N . 30652 1 259 . 1 . 1 65 65 GLN H H 1 9.986 0.002 . 1 . . . . A 65 GLN H . 30652 1 260 . 1 . 1 65 65 GLN C C 13 176.243 0.010 . 1 . . . . A 65 GLN C . 30652 1 261 . 1 . 1 65 65 GLN CA C 13 57.921 0.018 . 1 . . . . A 65 GLN CA . 30652 1 262 . 1 . 1 65 65 GLN CB C 13 29.582 0.005 . 1 . . . . A 65 GLN CB . 30652 1 263 . 1 . 1 65 65 GLN N N 15 115.701 0.000 . 1 . . . . A 65 GLN N . 30652 1 264 . 1 . 1 66 66 ASP H H 1 7.501 0.003 . 1 . . . . A 66 ASP H . 30652 1 265 . 1 . 1 66 66 ASP C C 13 174.413 0.020 . 1 . . . . A 66 ASP C . 30652 1 266 . 1 . 1 66 66 ASP CA C 13 52.637 0.072 . 1 . . . . A 66 ASP CA . 30652 1 267 . 1 . 1 66 66 ASP CB C 13 43.011 0.006 . 1 . . . . A 66 ASP CB . 30652 1 268 . 1 . 1 66 66 ASP N N 15 110.929 0.022 . 1 . . . . A 66 ASP N . 30652 1 269 . 1 . 1 67 67 GLN H H 1 8.870 0.002 . 1 . . . . A 67 GLN H . 30652 1 270 . 1 . 1 67 67 GLN C C 13 177.763 0.014 . 1 . . . . A 67 GLN C . 30652 1 271 . 1 . 1 67 67 GLN CA C 13 58.600 0.026 . 1 . . . . A 67 GLN CA . 30652 1 272 . 1 . 1 67 67 GLN CB C 13 29.070 0.095 . 1 . . . . A 67 GLN CB . 30652 1 273 . 1 . 1 67 67 GLN N N 15 119.677 0.016 . 1 . . . . A 67 GLN N . 30652 1 274 . 1 . 1 68 68 GLU H H 1 9.051 0.005 . 1 . . . . A 68 GLU H . 30652 1 275 . 1 . 1 68 68 GLU C C 13 179.551 0.003 . 1 . . . . A 68 GLU C . 30652 1 276 . 1 . 1 68 68 GLU CA C 13 60.381 0.011 . 1 . . . . A 68 GLU CA . 30652 1 277 . 1 . 1 68 68 GLU N N 15 120.669 0.000 . 1 . . . . A 68 GLU N . 30652 1 278 . 1 . 1 69 69 THR H H 1 8.537 0.004 . 1 . . . . A 69 THR H . 30652 1 279 . 1 . 1 69 69 THR C C 13 175.306 0.003 . 1 . . . . A 69 THR C . 30652 1 280 . 1 . 1 69 69 THR N N 15 118.200 0.000 . 1 . . . . A 69 THR N . 30652 1 281 . 1 . 1 70 70 ALA H H 1 7.027 0.005 . 1 . . . . A 70 ALA H . 30652 1 282 . 1 . 1 70 70 ALA C C 13 179.184 0.009 . 1 . . . . A 70 ALA C . 30652 1 283 . 1 . 1 70 70 ALA CA C 13 55.780 0.023 . 1 . . . . A 70 ALA CA . 30652 1 284 . 1 . 1 70 70 ALA CB C 13 17.103 0.020 . 1 . . . . A 70 ALA CB . 30652 1 285 . 1 . 1 70 70 ALA N N 15 124.434 0.000 . 1 . . . . A 70 ALA N . 30652 1 286 . 1 . 1 71 71 LEU H H 1 8.233 0.004 . 1 . . . . A 71 LEU H . 30652 1 287 . 1 . 1 71 71 LEU C C 13 180.086 0.002 . 1 . . . . A 71 LEU C . 30652 1 288 . 1 . 1 71 71 LEU CA C 13 58.137 0.008 . 1 . . . . A 71 LEU CA . 30652 1 289 . 1 . 1 71 71 LEU CB C 13 41.312 0.039 . 1 . . . . A 71 LEU CB . 30652 1 290 . 1 . 1 71 71 LEU N N 15 117.725 0.000 . 1 . . . . A 71 LEU N . 30652 1 291 . 1 . 1 72 72 SER H H 1 7.843 0.003 . 1 . . . . A 72 SER H . 30652 1 292 . 1 . 1 72 72 SER C C 13 177.527 0.001 . 1 . . . . A 72 SER C . 30652 1 293 . 1 . 1 72 72 SER CA C 13 62.874 0.091 . 1 . . . . A 72 SER CA . 30652 1 294 . 1 . 1 72 72 SER CB C 13 60.958 0.020 . 1 . . . . A 72 SER CB . 30652 1 295 . 1 . 1 72 72 SER N N 15 115.499 0.039 . 1 . . . . A 72 SER N . 30652 1 296 . 1 . 1 73 73 ALA H H 1 8.394 0.004 . 1 . . . . A 73 ALA H . 30652 1 297 . 1 . 1 73 73 ALA C C 13 179.769 0.000 . 1 . . . . A 73 ALA C . 30652 1 298 . 1 . 1 73 73 ALA CA C 13 56.027 0.002 . 1 . . . . A 73 ALA CA . 30652 1 299 . 1 . 1 73 73 ALA CB C 13 19.238 0.058 . 1 . . . . A 73 ALA CB . 30652 1 300 . 1 . 1 73 73 ALA N N 15 124.380 0.002 . 1 . . . . A 73 ALA N . 30652 1 301 . 1 . 1 74 74 MET H H 1 7.937 0.003 . 1 . . . . A 74 MET H . 30652 1 302 . 1 . 1 74 74 MET C C 13 177.785 0.005 . 1 . . . . A 74 MET C . 30652 1 303 . 1 . 1 74 74 MET CA C 13 60.107 0.003 . 1 . . . . A 74 MET CA . 30652 1 304 . 1 . 1 74 74 MET CB C 13 33.532 0.020 . 1 . . . . A 74 MET CB . 30652 1 305 . 1 . 1 74 74 MET N N 15 117.007 0.000 . 1 . . . . A 74 MET N . 30652 1 306 . 1 . 1 75 75 ARG H H 1 7.880 0.004 . 1 . . . . A 75 ARG H . 30652 1 307 . 1 . 1 75 75 ARG C C 13 178.416 0.008 . 1 . . . . A 75 ARG C . 30652 1 308 . 1 . 1 75 75 ARG N N 15 116.004 0.039 . 1 . . . . A 75 ARG N . 30652 1 309 . 1 . 1 76 76 ASN H H 1 8.533 0.002 . 1 . . . . A 76 ASN H . 30652 1 310 . 1 . 1 76 76 ASN C C 13 176.481 0.001 . 1 . . . . A 76 ASN C . 30652 1 311 . 1 . 1 76 76 ASN CA C 13 55.424 0.007 . 1 . . . . A 76 ASN CA . 30652 1 312 . 1 . 1 76 76 ASN CB C 13 40.179 0.017 . 1 . . . . A 76 ASN CB . 30652 1 313 . 1 . 1 76 76 ASN N N 15 113.717 0.019 . 1 . . . . A 76 ASN N . 30652 1 314 . 1 . 1 77 77 LEU H H 1 8.610 0.005 . 1 . . . . A 77 LEU H . 30652 1 315 . 1 . 1 77 77 LEU C C 13 176.750 0.007 . 1 . . . . A 77 LEU C . 30652 1 316 . 1 . 1 77 77 LEU CA C 13 54.922 0.024 . 1 . . . . A 77 LEU CA . 30652 1 317 . 1 . 1 77 77 LEU CB C 13 42.509 0.003 . 1 . . . . A 77 LEU CB . 30652 1 318 . 1 . 1 77 77 LEU N N 15 117.212 0.016 . 1 . . . . A 77 LEU N . 30652 1 319 . 1 . 1 78 78 ASN H H 1 6.813 0.003 . 1 . . . . A 78 ASN H . 30652 1 320 . 1 . 1 78 78 ASN C C 13 176.405 0.007 . 1 . . . . A 78 ASN C . 30652 1 321 . 1 . 1 78 78 ASN N N 15 115.419 0.000 . 1 . . . . A 78 ASN N . 30652 1 322 . 1 . 1 79 79 GLY H H 1 9.071 0.005 . 1 . . . . A 79 GLY H . 30652 1 323 . 1 . 1 79 79 GLY C C 13 173.411 0.020 . 1 . . . . A 79 GLY C . 30652 1 324 . 1 . 1 79 79 GLY CA C 13 45.503 0.005 . 1 . . . . A 79 GLY CA . 30652 1 325 . 1 . 1 79 79 GLY N N 15 117.627 0.000 . 1 . . . . A 79 GLY N . 30652 1 326 . 1 . 1 80 80 ARG H H 1 7.753 0.002 . 1 . . . . A 80 ARG H . 30652 1 327 . 1 . 1 80 80 ARG C C 13 175.476 0.009 . 1 . . . . A 80 ARG C . 30652 1 328 . 1 . 1 80 80 ARG CA C 13 55.421 0.037 . 1 . . . . A 80 ARG CA . 30652 1 329 . 1 . 1 80 80 ARG CB C 13 30.164 0.011 . 1 . . . . A 80 ARG CB . 30652 1 330 . 1 . 1 80 80 ARG N N 15 122.067 0.000 . 1 . . . . A 80 ARG N . 30652 1 331 . 1 . 1 81 81 GLU H H 1 8.584 0.003 . 1 . . . . A 81 GLU H . 30652 1 332 . 1 . 1 81 81 GLU C C 13 176.524 0.002 . 1 . . . . A 81 GLU C . 30652 1 333 . 1 . 1 81 81 GLU CA C 13 56.608 0.015 . 1 . . . . A 81 GLU CA . 30652 1 334 . 1 . 1 81 81 GLU CB C 13 30.177 0.002 . 1 . . . . A 81 GLU CB . 30652 1 335 . 1 . 1 81 81 GLU N N 15 126.787 0.000 . 1 . . . . A 81 GLU N . 30652 1 336 . 1 . 1 82 82 PHE H H 1 9.361 0.004 . 1 . . . . A 82 PHE H . 30652 1 337 . 1 . 1 82 82 PHE CB C 13 41.502 0.022 . 1 . . . . A 82 PHE CB . 30652 1 338 . 1 . 1 82 82 PHE N N 15 126.952 0.000 . 1 . . . . A 82 PHE N . 30652 1 339 . 1 . 1 83 83 SER H H 1 8.874 0.002 . 1 . . . . A 83 SER H . 30652 1 340 . 1 . 1 83 83 SER C C 13 175.018 0.030 . 1 . . . . A 83 SER C . 30652 1 341 . 1 . 1 83 83 SER CA C 13 57.894 0.001 . 1 . . . . A 83 SER CA . 30652 1 342 . 1 . 1 83 83 SER CB C 13 62.543 0.047 . 1 . . . . A 83 SER CB . 30652 1 343 . 1 . 1 83 83 SER N N 15 122.999 0.000 . 1 . . . . A 83 SER N . 30652 1 344 . 1 . 1 84 84 GLY H H 1 8.599 0.005 . 1 . . . . A 84 GLY H . 30652 1 345 . 1 . 1 84 84 GLY C C 13 173.972 0.003 . 1 . . . . A 84 GLY C . 30652 1 346 . 1 . 1 84 84 GLY N N 15 103.936 0.032 . 1 . . . . A 84 GLY N . 30652 1 347 . 1 . 1 85 85 ARG H H 1 7.825 0.001 . 1 . . . . A 85 ARG H . 30652 1 348 . 1 . 1 85 85 ARG CA C 13 53.764 0.006 . 1 . . . . A 85 ARG CA . 30652 1 349 . 1 . 1 85 85 ARG CB C 13 32.785 0.003 . 1 . . . . A 85 ARG CB . 30652 1 350 . 1 . 1 85 85 ARG N N 15 120.286 0.000 . 1 . . . . A 85 ARG N . 30652 1 351 . 1 . 1 86 86 ALA H H 1 8.307 0.005 . 1 . . . . A 86 ALA H . 30652 1 352 . 1 . 1 86 86 ALA C C 13 177.252 0.002 . 1 . . . . A 86 ALA C . 30652 1 353 . 1 . 1 86 86 ALA CA C 13 51.025 0.036 . 1 . . . . A 86 ALA CA . 30652 1 354 . 1 . 1 86 86 ALA CB C 13 18.547 0.062 . 1 . . . . A 86 ALA CB . 30652 1 355 . 1 . 1 86 86 ALA N N 15 124.100 0.016 . 1 . . . . A 86 ALA N . 30652 1 356 . 1 . 1 87 87 LEU H H 1 8.969 0.003 . 1 . . . . A 87 LEU H . 30652 1 357 . 1 . 1 87 87 LEU C C 13 176.658 0.011 . 1 . . . . A 87 LEU C . 30652 1 358 . 1 . 1 87 87 LEU CA C 13 55.702 0.019 . 1 . . . . A 87 LEU CA . 30652 1 359 . 1 . 1 87 87 LEU CB C 13 42.508 0.002 . 1 . . . . A 87 LEU CB . 30652 1 360 . 1 . 1 87 87 LEU N N 15 127.190 0.000 . 1 . . . . A 87 LEU N . 30652 1 361 . 1 . 1 88 88 ARG H H 1 8.050 0.003 . 1 . . . . A 88 ARG H . 30652 1 362 . 1 . 1 88 88 ARG CA C 13 54.021 0.001 . 1 . . . . A 88 ARG CA . 30652 1 363 . 1 . 1 88 88 ARG CB C 13 32.047 0.004 . 1 . . . . A 88 ARG CB . 30652 1 364 . 1 . 1 88 88 ARG N N 15 123.449 0.000 . 1 . . . . A 88 ARG N . 30652 1 365 . 1 . 1 89 89 VAL H H 1 8.864 0.004 . 1 . . . . A 89 VAL H . 30652 1 366 . 1 . 1 89 89 VAL C C 13 174.226 0.043 . 1 . . . . A 89 VAL C . 30652 1 367 . 1 . 1 89 89 VAL CA C 13 61.214 0.039 . 1 . . . . A 89 VAL CA . 30652 1 368 . 1 . 1 89 89 VAL CB C 13 34.205 0.005 . 1 . . . . A 89 VAL CB . 30652 1 369 . 1 . 1 89 89 VAL N N 15 126.041 0.075 . 1 . . . . A 89 VAL N . 30652 1 370 . 1 . 1 90 90 ASP H H 1 9.353 0.002 . 1 . . . . A 90 ASP H . 30652 1 371 . 1 . 1 90 90 ASP C C 13 175.080 0.023 . 1 . . . . A 90 ASP C . 30652 1 372 . 1 . 1 90 90 ASP CA C 13 51.964 0.030 . 1 . . . . A 90 ASP CA . 30652 1 373 . 1 . 1 90 90 ASP CB C 13 45.853 0.030 . 1 . . . . A 90 ASP CB . 30652 1 374 . 1 . 1 90 90 ASP N N 15 126.819 0.000 . 1 . . . . A 90 ASP N . 30652 1 375 . 1 . 1 91 91 ASN H H 1 9.267 0.011 . 1 . . . . A 91 ASN H . 30652 1 376 . 1 . 1 91 91 ASN C C 13 175.501 0.016 . 1 . . . . A 91 ASN C . 30652 1 377 . 1 . 1 91 91 ASN CA C 13 54.696 0.041 . 1 . . . . A 91 ASN CA . 30652 1 378 . 1 . 1 91 91 ASN CB C 13 39.346 0.027 . 1 . . . . A 91 ASN CB . 30652 1 379 . 1 . 1 91 91 ASN N N 15 120.480 0.000 . 1 . . . . A 91 ASN N . 30652 1 380 . 1 . 1 92 92 ALA H H 1 8.553 0.003 . 1 . . . . A 92 ALA H . 30652 1 381 . 1 . 1 92 92 ALA C C 13 175.973 0.003 . 1 . . . . A 92 ALA C . 30652 1 382 . 1 . 1 92 92 ALA CA C 13 53.265 0.062 . 1 . . . . A 92 ALA CA . 30652 1 383 . 1 . 1 92 92 ALA CB C 13 18.974 0.017 . 1 . . . . A 92 ALA CB . 30652 1 384 . 1 . 1 92 92 ALA N N 15 125.846 0.000 . 1 . . . . A 92 ALA N . 30652 1 385 . 1 . 1 93 93 ALA H H 1 8.094 0.002 . 1 . . . . A 93 ALA H . 30652 1 386 . 1 . 1 93 93 ALA C C 13 177.850 0.016 . 1 . . . . A 93 ALA C . 30652 1 387 . 1 . 1 93 93 ALA CA C 13 52.281 0.018 . 1 . . . . A 93 ALA CA . 30652 1 388 . 1 . 1 93 93 ALA CB C 13 19.048 0.058 . 1 . . . . A 93 ALA CB . 30652 1 389 . 1 . 1 93 93 ALA N N 15 118.296 0.000 . 1 . . . . A 93 ALA N . 30652 1 390 . 1 . 1 94 94 SER H H 1 7.700 0.009 . 1 . . . . A 94 SER H . 30652 1 391 . 1 . 1 94 94 SER C C 13 174.950 0.012 . 1 . . . . A 94 SER C . 30652 1 392 . 1 . 1 94 94 SER CA C 13 58.072 0.015 . 1 . . . . A 94 SER CA . 30652 1 393 . 1 . 1 94 94 SER CB C 13 64.010 0.033 . 1 . . . . A 94 SER CB . 30652 1 394 . 1 . 1 94 94 SER N N 15 114.338 0.000 . 1 . . . . A 94 SER N . 30652 1 395 . 1 . 1 95 95 GLU H H 1 8.669 0.008 . 1 . . . . A 95 GLU H . 30652 1 396 . 1 . 1 95 95 GLU C C 13 178.012 0.013 . 1 . . . . A 95 GLU C . 30652 1 397 . 1 . 1 95 95 GLU CA C 13 58.997 0.008 . 1 . . . . A 95 GLU CA . 30652 1 398 . 1 . 1 95 95 GLU CB C 13 29.462 0.006 . 1 . . . . A 95 GLU CB . 30652 1 399 . 1 . 1 95 95 GLU N N 15 123.185 0.000 . 1 . . . . A 95 GLU N . 30652 1 400 . 1 . 1 96 96 LYS H H 1 8.128 0.005 . 1 . . . . A 96 LYS H . 30652 1 401 . 1 . 1 96 96 LYS C C 13 177.795 0.021 . 1 . . . . A 96 LYS C . 30652 1 402 . 1 . 1 96 96 LYS N N 15 118.234 0.000 . 1 . . . . A 96 LYS N . 30652 1 403 . 1 . 1 97 97 ASN H H 1 7.748 0.013 . 1 . . . . A 97 ASN H . 30652 1 404 . 1 . 1 97 97 ASN C C 13 176.198 0.001 . 1 . . . . A 97 ASN C . 30652 1 405 . 1 . 1 97 97 ASN CA C 13 54.399 0.014 . 1 . . . . A 97 ASN CA . 30652 1 406 . 1 . 1 97 97 ASN CB C 13 38.355 0.000 . 1 . . . . A 97 ASN CB . 30652 1 407 . 1 . 1 97 97 ASN N N 15 117.554 0.000 . 1 . . . . A 97 ASN N . 30652 1 408 . 1 . 1 98 98 LYS H H 1 8.218 0.009 . 1 . . . . A 98 LYS H . 30652 1 409 . 1 . 1 98 98 LYS C C 13 178.603 0.019 . 1 . . . . A 98 LYS C . 30652 1 410 . 1 . 1 98 98 LYS CA C 13 59.220 0.034 . 1 . . . . A 98 LYS CA . 30652 1 411 . 1 . 1 98 98 LYS CB C 13 32.393 0.026 . 1 . . . . A 98 LYS CB . 30652 1 412 . 1 . 1 98 98 LYS N N 15 121.110 0.000 . 1 . . . . A 98 LYS N . 30652 1 413 . 1 . 1 99 99 GLU H H 1 8.073 0.003 . 1 . . . . A 99 GLU H . 30652 1 414 . 1 . 1 99 99 GLU CA C 13 58.480 0.022 . 1 . . . . A 99 GLU CA . 30652 1 415 . 1 . 1 99 99 GLU CB C 13 29.441 0.012 . 1 . . . . A 99 GLU CB . 30652 1 416 . 1 . 1 99 99 GLU N N 15 119.759 0.000 . 1 . . . . A 99 GLU N . 30652 1 417 . 1 . 1 100 100 GLU H H 1 8.179 0.010 . 1 . . . . A 100 GLU H . 30652 1 418 . 1 . 1 100 100 GLU N N 15 120.995 0.000 . 1 . . . . A 100 GLU N . 30652 1 419 . 1 . 1 101 101 LEU H H 1 8.170 0.000 . 1 . . . . A 101 LEU H . 30652 1 420 . 1 . 1 101 101 LEU C C 13 178.821 0.016 . 1 . . . . A 101 LEU C . 30652 1 421 . 1 . 1 101 101 LEU CA C 13 56.917 0.027 . 1 . . . . A 101 LEU CA . 30652 1 422 . 1 . 1 101 101 LEU CB C 13 41.641 0.008 . 1 . . . . A 101 LEU CB . 30652 1 423 . 1 . 1 101 101 LEU N N 15 121.004 0.000 . 1 . . . . A 101 LEU N . 30652 1 424 . 1 . 1 102 102 LYS H H 1 7.831 0.007 . 1 . . . . A 102 LYS H . 30652 1 425 . 1 . 1 102 102 LYS C C 13 178.152 0.001 . 1 . . . . A 102 LYS C . 30652 1 426 . 1 . 1 102 102 LYS CA C 13 58.319 0.013 . 1 . . . . A 102 LYS CA . 30652 1 427 . 1 . 1 102 102 LYS CB C 13 32.489 0.012 . 1 . . . . A 102 LYS CB . 30652 1 428 . 1 . 1 102 102 LYS N N 15 119.884 0.000 . 1 . . . . A 102 LYS N . 30652 1 429 . 1 . 1 103 103 SER H H 1 7.876 0.006 . 1 . . . . A 103 SER H . 30652 1 430 . 1 . 1 103 103 SER C C 13 174.869 0.007 . 1 . . . . A 103 SER C . 30652 1 431 . 1 . 1 103 103 SER CA C 13 59.535 0.016 . 1 . . . . A 103 SER CA . 30652 1 432 . 1 . 1 103 103 SER CB C 13 63.551 0.042 . 1 . . . . A 103 SER CB . 30652 1 433 . 1 . 1 103 103 SER N N 15 114.806 0.000 . 1 . . . . A 103 SER N . 30652 1 434 . 1 . 1 104 104 LEU H H 1 7.718 0.011 . 1 . . . . A 104 LEU H . 30652 1 435 . 1 . 1 104 104 LEU C C 13 177.956 0.004 . 1 . . . . A 104 LEU C . 30652 1 436 . 1 . 1 104 104 LEU CA C 13 55.870 0.032 . 1 . . . . A 104 LEU CA . 30652 1 437 . 1 . 1 104 104 LEU CB C 13 42.333 0.016 . 1 . . . . A 104 LEU CB . 30652 1 438 . 1 . 1 104 104 LEU N N 15 122.569 0.000 . 1 . . . . A 104 LEU N . 30652 1 439 . 1 . 1 105 105 GLY H H 1 8.011 0.011 . 1 . . . . A 105 GLY H . 30652 1 440 . 1 . 1 105 105 GLY C C 13 174.361 0.001 . 1 . . . . A 105 GLY C . 30652 1 441 . 1 . 1 105 105 GLY CA C 13 45.433 0.037 . 1 . . . . A 105 GLY CA . 30652 1 442 . 1 . 1 105 105 GLY N N 15 107.697 0.000 . 1 . . . . A 105 GLY N . 30652 1 443 . 1 . 1 106 106 THR H H 1 8.045 0.002 . 1 . . . . A 106 THR H . 30652 1 444 . 1 . 1 106 106 THR N N 15 112.646 0.022 . 1 . . . . A 106 THR N . 30652 1 stop_ save_