data_28100 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28100 _Entry.Title ; Chemical shift assignment for human EDC3 residues 104-197 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-12 _Entry.Accession_date 2020-03-12 _Entry.Last_release_date 2020-03-16 _Entry.Original_release_date 2020-03-16 _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_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 Wolfgang Peti . . . . 28100 2 Rebecca Page . . . . 28100 3 Yang Li . . . . 28100 4 Michael Clarkson . . . . 28100 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28100 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 237 28100 '15N chemical shifts' 86 28100 '1H chemical shifts' 86 28100 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 . . 2021-07-28 2020-03-12 update BMRB 'update entry citation' 28100 1 . . 2020-11-12 2020-03-12 original author 'original release' 28100 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28100 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33586867 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; EDC3 phosphorylation regulates growth and invasion through controlling P-body formation and dynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO Rep.' _Citation.Journal_name_full 'EMBO reports' _Citation.Journal_volume 22 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-3178 _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 e50835 _Citation.Page_last e50835 _Citation.Year 2021 _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 Jeremiah Bearss J. J. . . 28100 1 2 'Sathish Kr' Padi S. K. . . 28100 1 3 Neha Singh N. . . . 28100 1 4 Marina Cardo-Vila M. . . . 28100 1 5 Jin Song J. H. . . 28100 1 6 Ghassan Mouneimne G. . . . 28100 1 7 Nikita Fernandes N. . . . 28100 1 8 Yang Li Y. . . . 28100 1 9 Matthew Harter M. R. . . 28100 1 10 'Jaime Mc' Gard J. M. . . 28100 1 11 Anne Cress A. E. . . 28100 1 12 Wolfgang Peti W. . . . 28100 1 13 'Andrew Dl' Nelson A. D. . . 28100 1 14 'J Ross' Buchan J. R. . . 28100 1 15 Andrew Kraft A. S. . . 28100 1 16 Koichi Okumura K. . . . 28100 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28100 _Assembly.ID 1 _Assembly.Name 'EDC3 residues 104-197' _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 'EDC3 residues 104-197' 1 $EDC3_residues_104-197 A . yes native no no . . . 28100 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EDC3_residues_104-197 _Entity.Sf_category entity _Entity.Sf_framecode EDC3_residues_104-197 _Entity.Entry_ID 28100 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EDC3_residues_104-197 _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 ; GHMVKKPASSSSAPQNIPKR TDVKSQDVAVSPQQQQCSKS YVDRHMESLSQSKSFRRRHN SWSSSSRHPNQATPKKSGLK NGQMKNKDDECFGDDIE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue V 4 is residue V 104 in human EDC3 sequence' _Entity.Polymer_author_seq_details 'GHM are cloning artifact; EDC3 sequence starts with VKKPA' _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 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP Q96F86 . 'Enhancer of mRNA-decapping protein 3' . . . . . . . . . . . . . . 28100 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 . GLY . 28100 1 2 . HIS . 28100 1 3 . MET . 28100 1 4 . VAL . 28100 1 5 . LYS . 28100 1 6 . LYS . 28100 1 7 . PRO . 28100 1 8 . ALA . 28100 1 9 . SER . 28100 1 10 . SER . 28100 1 11 . SER . 28100 1 12 . SER . 28100 1 13 . ALA . 28100 1 14 . PRO . 28100 1 15 . GLN . 28100 1 16 . ASN . 28100 1 17 . ILE . 28100 1 18 . PRO . 28100 1 19 . LYS . 28100 1 20 . ARG . 28100 1 21 . THR . 28100 1 22 . ASP . 28100 1 23 . VAL . 28100 1 24 . LYS . 28100 1 25 . SER . 28100 1 26 . GLN . 28100 1 27 . ASP . 28100 1 28 . VAL . 28100 1 29 . ALA . 28100 1 30 . VAL . 28100 1 31 . SER . 28100 1 32 . PRO . 28100 1 33 . GLN . 28100 1 34 . GLN . 28100 1 35 . GLN . 28100 1 36 . GLN . 28100 1 37 . CYS . 28100 1 38 . SER . 28100 1 39 . LYS . 28100 1 40 . SER . 28100 1 41 . TYR . 28100 1 42 . VAL . 28100 1 43 . ASP . 28100 1 44 . ARG . 28100 1 45 . HIS . 28100 1 46 . MET . 28100 1 47 . GLU . 28100 1 48 . SER . 28100 1 49 . LEU . 28100 1 50 . SER . 28100 1 51 . GLN . 28100 1 52 . SER . 28100 1 53 . LYS . 28100 1 54 . SER . 28100 1 55 . PHE . 28100 1 56 . ARG . 28100 1 57 . ARG . 28100 1 58 . ARG . 28100 1 59 . HIS . 28100 1 60 . ASN . 28100 1 61 . SER . 28100 1 62 . TRP . 28100 1 63 . SER . 28100 1 64 . SER . 28100 1 65 . SER . 28100 1 66 . SER . 28100 1 67 . ARG . 28100 1 68 . HIS . 28100 1 69 . PRO . 28100 1 70 . ASN . 28100 1 71 . GLN . 28100 1 72 . ALA . 28100 1 73 . THR . 28100 1 74 . PRO . 28100 1 75 . LYS . 28100 1 76 . LYS . 28100 1 77 . SER . 28100 1 78 . GLY . 28100 1 79 . LEU . 28100 1 80 . LYS . 28100 1 81 . ASN . 28100 1 82 . GLY . 28100 1 83 . GLN . 28100 1 84 . MET . 28100 1 85 . LYS . 28100 1 86 . ASN . 28100 1 87 . LYS . 28100 1 88 . ASP . 28100 1 89 . ASP . 28100 1 90 . GLU . 28100 1 91 . CYS . 28100 1 92 . PHE . 28100 1 93 . GLY . 28100 1 94 . ASP . 28100 1 95 . ASP . 28100 1 96 . ILE . 28100 1 97 . GLU . 28100 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 28100 1 . HIS 2 2 28100 1 . MET 3 3 28100 1 . VAL 4 4 28100 1 . LYS 5 5 28100 1 . LYS 6 6 28100 1 . PRO 7 7 28100 1 . ALA 8 8 28100 1 . SER 9 9 28100 1 . SER 10 10 28100 1 . SER 11 11 28100 1 . SER 12 12 28100 1 . ALA 13 13 28100 1 . PRO 14 14 28100 1 . GLN 15 15 28100 1 . ASN 16 16 28100 1 . ILE 17 17 28100 1 . PRO 18 18 28100 1 . LYS 19 19 28100 1 . ARG 20 20 28100 1 . THR 21 21 28100 1 . ASP 22 22 28100 1 . VAL 23 23 28100 1 . LYS 24 24 28100 1 . SER 25 25 28100 1 . GLN 26 26 28100 1 . ASP 27 27 28100 1 . VAL 28 28 28100 1 . ALA 29 29 28100 1 . VAL 30 30 28100 1 . SER 31 31 28100 1 . PRO 32 32 28100 1 . GLN 33 33 28100 1 . GLN 34 34 28100 1 . GLN 35 35 28100 1 . GLN 36 36 28100 1 . CYS 37 37 28100 1 . SER 38 38 28100 1 . LYS 39 39 28100 1 . SER 40 40 28100 1 . TYR 41 41 28100 1 . VAL 42 42 28100 1 . ASP 43 43 28100 1 . ARG 44 44 28100 1 . HIS 45 45 28100 1 . MET 46 46 28100 1 . GLU 47 47 28100 1 . SER 48 48 28100 1 . LEU 49 49 28100 1 . SER 50 50 28100 1 . GLN 51 51 28100 1 . SER 52 52 28100 1 . LYS 53 53 28100 1 . SER 54 54 28100 1 . PHE 55 55 28100 1 . ARG 56 56 28100 1 . ARG 57 57 28100 1 . ARG 58 58 28100 1 . HIS 59 59 28100 1 . ASN 60 60 28100 1 . SER 61 61 28100 1 . TRP 62 62 28100 1 . SER 63 63 28100 1 . SER 64 64 28100 1 . SER 65 65 28100 1 . SER 66 66 28100 1 . ARG 67 67 28100 1 . HIS 68 68 28100 1 . PRO 69 69 28100 1 . ASN 70 70 28100 1 . GLN 71 71 28100 1 . ALA 72 72 28100 1 . THR 73 73 28100 1 . PRO 74 74 28100 1 . LYS 75 75 28100 1 . LYS 76 76 28100 1 . SER 77 77 28100 1 . GLY 78 78 28100 1 . LEU 79 79 28100 1 . LYS 80 80 28100 1 . ASN 81 81 28100 1 . GLY 82 82 28100 1 . GLN 83 83 28100 1 . MET 84 84 28100 1 . LYS 85 85 28100 1 . ASN 86 86 28100 1 . LYS 87 87 28100 1 . ASP 88 88 28100 1 . ASP 89 89 28100 1 . GLU 90 90 28100 1 . CYS 91 91 28100 1 . PHE 92 92 28100 1 . GLY 93 93 28100 1 . ASP 94 94 28100 1 . ASP 95 95 28100 1 . ILE 96 96 28100 1 . GLU 97 97 28100 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 28100 _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 $EDC3_residues_104-197 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28100 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 28100 _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 $EDC3_residues_104-197 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . RP1B . . . 28100 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28100 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'EDC3 residues 104-197' '[U-99% 13C; U-99% 15N]' . . 1 $EDC3_residues_104-197 . . 0.7 . . mM . . . . 28100 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28100 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 28100 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 28100 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 28100 _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' 150 . mM 28100 1 pH 6.2 . pH 28100 1 pressure 1 . atm 28100 1 temperature 298 . K 28100 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28100 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28100 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 28100 1 processing . 28100 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 28100 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 28100 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 28100 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28100 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with TCI HCN z-gradient cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance NEO' _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 28100 _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 spectrometer_1 Bruker 'Avance NEO' . 600 'equipped with TCI HCN z-gradient cryoprobe' . . 28100 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 28100 _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 $spectrometer_1 . . . . . . . . . . . . . . . . . 28100 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28100 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28100 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28100 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28100 1 6 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28100 1 7 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28100 1 8 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28100 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28100 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28100 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28100 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28100 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28100 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 28100 1 2 '3D HNCA' . . . 28100 1 3 '3D HN(CO)CA' . . . 28100 1 4 '3D HNCACB' . . . 28100 1 5 '3D CBCA(CO)NH' . . . 28100 1 6 '3D HNCO' . . . 28100 1 7 '3D H(CCO)NH' . . . 28100 1 8 '3D HN(CA)CO' . . . 28100 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 3 3 MET H H 1 8.433 0.003 . 1 . . . . . 3 MET H . 28100 1 2 . 1 . 1 3 3 MET C C 13 175.782 0.3 . 1 . . . . . 3 MET C . 28100 1 3 . 1 . 1 3 3 MET CA C 13 55.68 0.3 . 1 . . . . . 3 MET CA . 28100 1 4 . 1 . 1 3 3 MET CB C 13 33.062 0.3 . 1 . . . . . 3 MET CB . 28100 1 5 . 1 . 1 3 3 MET N N 15 122.907 0.2 . 1 . . . . . 3 MET N . 28100 1 6 . 1 . 1 4 4 VAL H H 1 8.204 0.003 . 1 . . . . . 4 VAL H . 28100 1 7 . 1 . 1 4 4 VAL C C 13 175.834 0.3 . 1 . . . . . 4 VAL C . 28100 1 8 . 1 . 1 4 4 VAL CA C 13 62.294 0.3 . 1 . . . . . 4 VAL CA . 28100 1 9 . 1 . 1 4 4 VAL CB C 13 32.842 0.3 . 1 . . . . . 4 VAL CB . 28100 1 10 . 1 . 1 4 4 VAL N N 15 123.095 0.2 . 1 . . . . . 4 VAL N . 28100 1 11 . 1 . 1 5 5 LYS H H 1 8.329 0.003 . 1 . . . . . 5 LYS H . 28100 1 12 . 1 . 1 5 5 LYS C C 13 176.058 0.3 . 1 . . . . . 5 LYS C . 28100 1 13 . 1 . 1 5 5 LYS CA C 13 56.024 0.3 . 1 . . . . . 5 LYS CA . 28100 1 14 . 1 . 1 5 5 LYS CB C 13 33.117 0.3 . 1 . . . . . 5 LYS CB . 28100 1 15 . 1 . 1 5 5 LYS N N 15 126.115 0.2 . 1 . . . . . 5 LYS N . 28100 1 16 . 1 . 1 6 6 LYS H H 1 8.322 0.003 . 1 . . . . . 6 LYS H . 28100 1 17 . 1 . 1 6 6 LYS C C 13 174.482 0.3 . 1 . . . . . 6 LYS C . 28100 1 18 . 1 . 1 6 6 LYS CA C 13 54.193 0.3 . 1 . . . . . 6 LYS CA . 28100 1 19 . 1 . 1 6 6 LYS CB C 13 32.676 0.3 . 1 . . . . . 6 LYS CB . 28100 1 20 . 1 . 1 6 6 LYS N N 15 124.881 0.2 . 1 . . . . . 6 LYS N . 28100 1 21 . 1 . 1 8 8 ALA H H 1 8.413 0.003 . 1 . . . . . 8 ALA H . 28100 1 22 . 1 . 1 8 8 ALA C C 13 178.057 0.3 . 1 . . . . . 8 ALA C . 28100 1 23 . 1 . 1 8 8 ALA CA C 13 52.66 0.3 . 1 . . . . . 8 ALA CA . 28100 1 24 . 1 . 1 8 8 ALA CB C 13 19.278 0.3 . 1 . . . . . 8 ALA CB . 28100 1 25 . 1 . 1 8 8 ALA N N 15 124.782 0.2 . 1 . . . . . 8 ALA N . 28100 1 26 . 1 . 1 9 9 SER H H 1 8.256 0.003 . 1 . . . . . 9 SER H . 28100 1 27 . 1 . 1 9 9 SER C C 13 174.834 0.3 . 1 . . . . . 9 SER C . 28100 1 28 . 1 . 1 9 9 SER CA C 13 58.197 0.3 . 1 . . . . . 9 SER CA . 28100 1 29 . 1 . 1 9 9 SER CB C 13 63.883 0.3 . 1 . . . . . 9 SER CB . 28100 1 30 . 1 . 1 9 9 SER N N 15 114.912 0.2 . 1 . . . . . 9 SER N . 28100 1 31 . 1 . 1 10 10 SER H H 1 8.316 0.003 . 1 . . . . . 10 SER H . 28100 1 32 . 1 . 1 10 10 SER CA C 13 58.449 0.3 . 1 . . . . . 10 SER CA . 28100 1 33 . 1 . 1 10 10 SER CB C 13 63.827 0.3 . 1 . . . . . 10 SER CB . 28100 1 34 . 1 . 1 10 10 SER N N 15 117.791 0.2 . 1 . . . . . 10 SER N . 28100 1 35 . 1 . 1 11 11 SER H H 1 8.291 0.003 . 1 . . . . . 11 SER H . 28100 1 36 . 1 . 1 11 11 SER C C 13 174.603 0.3 . 1 . . . . . 11 SER C . 28100 1 37 . 1 . 1 11 11 SER CA C 13 58.449 0.3 . 1 . . . . . 11 SER CA . 28100 1 38 . 1 . 1 11 11 SER CB C 13 63.827 0.3 . 1 . . . . . 11 SER CB . 28100 1 39 . 1 . 1 11 11 SER N N 15 117.653 0.2 . 1 . . . . . 11 SER N . 28100 1 40 . 1 . 1 12 12 SER H H 1 8.204 0.003 . 1 . . . . . 12 SER H . 28100 1 41 . 1 . 1 12 12 SER C C 13 173.789 0.3 . 1 . . . . . 12 SER C . 28100 1 42 . 1 . 1 12 12 SER CA C 13 58.358 0.3 . 1 . . . . . 12 SER CA . 28100 1 43 . 1 . 1 12 12 SER CB C 13 63.772 0.3 . 1 . . . . . 12 SER CB . 28100 1 44 . 1 . 1 12 12 SER N N 15 117.706 0.2 . 1 . . . . . 12 SER N . 28100 1 45 . 1 . 1 13 13 ALA H H 1 8.135 0.003 . 1 . . . . . 13 ALA H . 28100 1 46 . 1 . 1 13 13 ALA C C 13 175.545 0.3 . 1 . . . . . 13 ALA C . 28100 1 47 . 1 . 1 13 13 ALA CA C 13 50.692 0.3 . 1 . . . . . 13 ALA CA . 28100 1 48 . 1 . 1 13 13 ALA CB C 13 18.065 0.3 . 1 . . . . . 13 ALA CB . 28100 1 49 . 1 . 1 13 13 ALA N N 15 126.984 0.2 . 1 . . . . . 13 ALA N . 28100 1 50 . 1 . 1 15 15 GLN H H 1 8.442 0.003 . 1 . . . . . 15 GLN H . 28100 1 51 . 1 . 1 15 15 GLN C C 13 175.738 0.3 . 1 . . . . . 15 GLN C . 28100 1 52 . 1 . 1 15 15 GLN CA C 13 55.795 0.3 . 1 . . . . . 15 GLN CA . 28100 1 53 . 1 . 1 15 15 GLN CB C 13 29.644 0.3 . 1 . . . . . 15 GLN CB . 28100 1 54 . 1 . 1 15 15 GLN N N 15 120.02 0.2 . 1 . . . . . 15 GLN N . 28100 1 55 . 1 . 1 16 16 ASN H H 1 8.371 0.003 . 1 . . . . . 16 ASN H . 28100 1 56 . 1 . 1 16 16 ASN C C 13 174.597 0.3 . 1 . . . . . 16 ASN C . 28100 1 57 . 1 . 1 16 16 ASN CA C 13 53.255 0.3 . 1 . . . . . 16 ASN CA . 28100 1 58 . 1 . 1 16 16 ASN CB C 13 38.906 0.3 . 1 . . . . . 16 ASN CB . 28100 1 59 . 1 . 1 16 16 ASN N N 15 119.824 0.2 . 1 . . . . . 16 ASN N . 28100 1 60 . 1 . 1 17 17 ILE H H 1 7.992 0.003 . 1 . . . . . 17 ILE H . 28100 1 61 . 1 . 1 17 17 ILE C C 13 174.533 0.3 . 1 . . . . . 17 ILE C . 28100 1 62 . 1 . 1 17 17 ILE CA C 13 58.655 0.3 . 1 . . . . . 17 ILE CA . 28100 1 63 . 1 . 1 17 17 ILE CB C 13 38.686 0.3 . 1 . . . . . 17 ILE CB . 28100 1 64 . 1 . 1 17 17 ILE N N 15 122.938 0.2 . 1 . . . . . 17 ILE N . 28100 1 65 . 1 . 1 19 19 LYS H H 1 8.516 0.003 . 1 . . . . . 19 LYS H . 28100 1 66 . 1 . 1 19 19 LYS C C 13 176.885 0.3 . 1 . . . . . 19 LYS C . 28100 1 67 . 1 . 1 19 19 LYS CA C 13 56.641 0.3 . 1 . . . . . 19 LYS CA . 28100 1 68 . 1 . 1 19 19 LYS CB C 13 33.007 0.3 . 1 . . . . . 19 LYS CB . 28100 1 69 . 1 . 1 19 19 LYS N N 15 121.935 0.2 . 1 . . . . . 19 LYS N . 28100 1 70 . 1 . 1 20 20 ARG H H 1 8.386 0.003 . 1 . . . . . 20 ARG H . 28100 1 71 . 1 . 1 20 20 ARG C C 13 176.66 0.3 . 1 . . . . . 20 ARG C . 28100 1 72 . 1 . 1 20 20 ARG CA C 13 56.207 0.3 . 1 . . . . . 20 ARG CA . 28100 1 73 . 1 . 1 20 20 ARG CB C 13 30.967 0.3 . 1 . . . . . 20 ARG CB . 28100 1 74 . 1 . 1 20 20 ARG N N 15 123.009 0.2 . 1 . . . . . 20 ARG N . 28100 1 75 . 1 . 1 21 21 THR H H 1 8.202 0.003 . 1 . . . . . 21 THR H . 28100 1 76 . 1 . 1 21 21 THR C C 13 174.187 0.3 . 1 . . . . . 21 THR C . 28100 1 77 . 1 . 1 21 21 THR CA C 13 61.744 0.3 . 1 . . . . . 21 THR CA . 28100 1 78 . 1 . 1 21 21 THR CB C 13 69.672 0.3 . 1 . . . . . 21 THR CB . 28100 1 79 . 1 . 1 21 21 THR N N 15 114.857 0.2 . 1 . . . . . 21 THR N . 28100 1 80 . 1 . 1 22 22 ASP H H 1 8.365 0.003 . 1 . . . . . 22 ASP H . 28100 1 81 . 1 . 1 22 22 ASP C C 13 176.052 0.3 . 1 . . . . . 22 ASP C . 28100 1 82 . 1 . 1 22 22 ASP CA C 13 54.147 0.3 . 1 . . . . . 22 ASP CA . 28100 1 83 . 1 . 1 22 22 ASP CB C 13 41.112 0.3 . 1 . . . . . 22 ASP CB . 28100 1 84 . 1 . 1 22 22 ASP N N 15 122.824 0.2 . 1 . . . . . 22 ASP N . 28100 1 85 . 1 . 1 23 23 VAL H H 1 7.924 0.003 . 1 . . . . . 23 VAL H . 28100 1 86 . 1 . 1 23 23 VAL CA C 13 62.408 0.3 . 1 . . . . . 23 VAL CA . 28100 1 87 . 1 . 1 23 23 VAL CB C 13 32.676 0.3 . 1 . . . . . 23 VAL CB . 28100 1 88 . 1 . 1 23 23 VAL N N 15 120.198 0.2 . 1 . . . . . 23 VAL N . 28100 1 89 . 1 . 1 24 24 LYS H H 1 8.364 0.003 . 1 . . . . . 24 LYS H . 28100 1 90 . 1 . 1 24 24 LYS C C 13 176.821 0.3 . 1 . . . . . 24 LYS C . 28100 1 91 . 1 . 1 24 24 LYS CA C 13 56.252 0.3 . 1 . . . . . 24 LYS CA . 28100 1 92 . 1 . 1 24 24 LYS CB C 13 32.786 0.3 . 1 . . . . . 24 LYS CB . 28100 1 93 . 1 . 1 24 24 LYS N N 15 125.034 0.2 . 1 . . . . . 24 LYS N . 28100 1 94 . 1 . 1 25 25 SER H H 1 8.234 0.003 . 1 . . . . . 25 SER H . 28100 1 95 . 1 . 1 25 25 SER C C 13 174.693 0.3 . 1 . . . . . 25 SER C . 28100 1 96 . 1 . 1 25 25 SER CA C 13 58.495 0.3 . 1 . . . . . 25 SER CA . 28100 1 97 . 1 . 1 25 25 SER CB C 13 63.772 0.3 . 1 . . . . . 25 SER CB . 28100 1 98 . 1 . 1 25 25 SER N N 15 117.213 0.2 . 1 . . . . . 25 SER N . 28100 1 99 . 1 . 1 26 26 GLN H H 1 8.36 0.003 . 1 . . . . . 26 GLN H . 28100 1 100 . 1 . 1 26 26 GLN C C 13 175.622 0.3 . 1 . . . . . 26 GLN C . 28100 1 101 . 1 . 1 26 26 GLN CA C 13 56.046 0.3 . 1 . . . . . 26 GLN CA . 28100 1 102 . 1 . 1 26 26 GLN CB C 13 29.423 0.3 . 1 . . . . . 26 GLN CB . 28100 1 103 . 1 . 1 26 26 GLN N N 15 121.857 0.2 . 1 . . . . . 26 GLN N . 28100 1 104 . 1 . 1 27 27 ASP H H 1 8.259 0.003 . 1 . . . . . 27 ASP H . 28100 1 105 . 1 . 1 27 27 ASP C C 13 176.167 0.3 . 1 . . . . . 27 ASP C . 28100 1 106 . 1 . 1 27 27 ASP CA C 13 54.454 0.3 . 1 . . . . . 27 ASP CA . 28100 1 107 . 1 . 1 27 27 ASP CB C 13 41.167 0.3 . 1 . . . . . 27 ASP CB . 28100 1 108 . 1 . 1 27 27 ASP N N 15 121.754 0.2 . 1 . . . . . 27 ASP N . 28100 1 109 . 1 . 1 28 28 VAL H H 1 7.922 0.003 . 1 . . . . . 28 VAL H . 28100 1 110 . 1 . 1 28 28 VAL CA C 13 62.118 0.3 . 1 . . . . . 28 VAL CA . 28100 1 111 . 1 . 1 28 28 VAL CB C 13 32.731 0.3 . 1 . . . . . 28 VAL CB . 28100 1 112 . 1 . 1 28 28 VAL N N 15 119.879 0.2 . 1 . . . . . 28 VAL N . 28100 1 113 . 1 . 1 29 29 ALA H H 1 8.259 0.003 . 1 . . . . . 29 ALA H . 28100 1 114 . 1 . 1 29 29 ALA C C 13 177.564 0.3 . 1 . . . . . 29 ALA C . 28100 1 115 . 1 . 1 29 29 ALA CA C 13 52.385 0.3 . 1 . . . . . 29 ALA CA . 28100 1 116 . 1 . 1 29 29 ALA CB C 13 19.278 0.3 . 1 . . . . . 29 ALA CB . 28100 1 117 . 1 . 1 29 29 ALA N N 15 127.594 0.2 . 1 . . . . . 29 ALA N . 28100 1 118 . 1 . 1 30 30 VAL H H 1 7.99 0.003 . 1 . . . . . 30 VAL H . 28100 1 119 . 1 . 1 30 30 VAL C C 13 176.058 0.3 . 1 . . . . . 30 VAL C . 28100 1 120 . 1 . 1 30 30 VAL CA C 13 61.927 0.3 . 1 . . . . . 30 VAL CA . 28100 1 121 . 1 . 1 30 30 VAL CB C 13 32.952 0.3 . 1 . . . . . 30 VAL CB . 28100 1 122 . 1 . 1 30 30 VAL N N 15 119.348 0.2 . 1 . . . . . 30 VAL N . 28100 1 123 . 1 . 1 31 31 SER H H 1 8.329 0.003 . 1 . . . . . 31 SER H . 28100 1 124 . 1 . 1 31 31 SER C C 13 173.091 0.3 . 1 . . . . . 31 SER C . 28100 1 125 . 1 . 1 31 31 SER CA C 13 56.282 0.3 . 1 . . . . . 31 SER CA . 28100 1 126 . 1 . 1 31 31 SER CB C 13 63.386 0.3 . 1 . . . . . 31 SER CB . 28100 1 127 . 1 . 1 31 31 SER N N 15 121.042 0.2 . 1 . . . . . 31 SER N . 28100 1 128 . 1 . 1 33 33 GLN H H 1 8.306 0.003 . 1 . . . . . 33 GLN H . 28100 1 129 . 1 . 1 33 33 GLN C C 13 176.481 0.3 . 1 . . . . . 33 GLN C . 28100 1 130 . 1 . 1 33 33 GLN CA C 13 56.458 0.3 . 1 . . . . . 33 GLN CA . 28100 1 131 . 1 . 1 33 33 GLN CB C 13 29.148 0.3 . 1 . . . . . 33 GLN CB . 28100 1 132 . 1 . 1 33 33 GLN N N 15 119.402 0.2 . 1 . . . . . 33 GLN N . 28100 1 133 . 1 . 1 34 34 GLN H H 1 8.206 0.003 . 1 . . . . . 34 GLN H . 28100 1 134 . 1 . 1 34 34 GLN C C 13 176.333 0.3 . 1 . . . . . 34 GLN C . 28100 1 135 . 1 . 1 34 34 GLN CA C 13 56.246 0.3 . 1 . . . . . 34 GLN CA . 28100 1 136 . 1 . 1 34 34 GLN CB C 13 29.313 0.3 . 1 . . . . . 34 GLN CB . 28100 1 137 . 1 . 1 34 34 GLN N N 15 121.002 0.2 . 1 . . . . . 34 GLN N . 28100 1 138 . 1 . 1 35 35 GLN H H 1 8.292 0.003 . 1 . . . . . 35 GLN H . 28100 1 139 . 1 . 1 35 35 GLN C C 13 176.084 0.3 . 1 . . . . . 35 GLN C . 28100 1 140 . 1 . 1 35 35 GLN CA C 13 56.046 0.3 . 1 . . . . . 35 GLN CA . 28100 1 141 . 1 . 1 35 35 GLN CB C 13 29.423 0.3 . 1 . . . . . 35 GLN CB . 28100 1 142 . 1 . 1 35 35 GLN N N 15 121.228 0.2 . 1 . . . . . 35 GLN N . 28100 1 143 . 1 . 1 36 36 GLN H H 1 8.354 0.003 . 1 . . . . . 36 GLN H . 28100 1 144 . 1 . 1 36 36 GLN C C 13 176.071 0.3 . 1 . . . . . 36 GLN C . 28100 1 145 . 1 . 1 36 36 GLN CA C 13 56.109 0.3 . 1 . . . . . 36 GLN CA . 28100 1 146 . 1 . 1 36 36 GLN CB C 13 29.313 0.3 . 1 . . . . . 36 GLN CB . 28100 1 147 . 1 . 1 36 36 GLN N N 15 121.165 0.2 . 1 . . . . . 36 GLN N . 28100 1 148 . 1 . 1 37 37 CYS H H 1 8.294 0.003 . 1 . . . . . 37 CYS H . 28100 1 149 . 1 . 1 37 37 CYS CA C 13 58.609 0.3 . 1 . . . . . 37 CYS CA . 28100 1 150 . 1 . 1 37 37 CYS CB C 13 28.155 0.3 . 1 . . . . . 37 CYS CB . 28100 1 151 . 1 . 1 37 37 CYS N N 15 119.997 0.2 . 1 . . . . . 37 CYS N . 28100 1 152 . 1 . 1 38 38 SER H H 1 8.324 0.003 . 1 . . . . . 38 SER H . 28100 1 153 . 1 . 1 38 38 SER C C 13 174.751 0.3 . 1 . . . . . 38 SER C . 28100 1 154 . 1 . 1 38 38 SER CA C 13 58.518 0.3 . 1 . . . . . 38 SER CA . 28100 1 155 . 1 . 1 38 38 SER CB C 13 63.772 0.3 . 1 . . . . . 38 SER CB . 28100 1 156 . 1 . 1 38 38 SER N N 15 118.386 0.2 . 1 . . . . . 38 SER N . 28100 1 157 . 1 . 1 39 39 LYS H H 1 8.276 0.003 . 1 . . . . . 39 LYS H . 28100 1 158 . 1 . 1 39 39 LYS C C 13 176.609 0.3 . 1 . . . . . 39 LYS C . 28100 1 159 . 1 . 1 39 39 LYS CA C 13 56.733 0.3 . 1 . . . . . 39 LYS CA . 28100 1 160 . 1 . 1 39 39 LYS CB C 13 32.952 0.3 . 1 . . . . . 39 LYS CB . 28100 1 161 . 1 . 1 39 39 LYS N N 15 123.288 0.2 . 1 . . . . . 39 LYS N . 28100 1 162 . 1 . 1 40 40 SER H H 1 8.196 0.003 . 1 . . . . . 40 SER H . 28100 1 163 . 1 . 1 40 40 SER C C 13 174.232 0.3 . 1 . . . . . 40 SER C . 28100 1 164 . 1 . 1 40 40 SER CA C 13 58.564 0.3 . 1 . . . . . 40 SER CA . 28100 1 165 . 1 . 1 40 40 SER CB C 13 63.717 0.3 . 1 . . . . . 40 SER CB . 28100 1 166 . 1 . 1 40 40 SER N N 15 116.25 0.2 . 1 . . . . . 40 SER N . 28100 1 167 . 1 . 1 41 41 TYR H H 1 8.092 0.003 . 1 . . . . . 41 TYR H . 28100 1 168 . 1 . 1 41 41 TYR C C 13 175.853 0.3 . 1 . . . . . 41 TYR C . 28100 1 169 . 1 . 1 41 41 TYR CA C 13 58.586 0.3 . 1 . . . . . 41 TYR CA . 28100 1 170 . 1 . 1 41 41 TYR CB C 13 38.851 0.3 . 1 . . . . . 41 TYR CB . 28100 1 171 . 1 . 1 41 41 TYR N N 15 122.363 0.2 . 1 . . . . . 41 TYR N . 28100 1 172 . 1 . 1 42 42 VAL H H 1 7.831 0.003 . 1 . . . . . 42 VAL H . 28100 1 173 . 1 . 1 42 42 VAL C C 13 175.597 0.3 . 1 . . . . . 42 VAL C . 28100 1 174 . 1 . 1 42 42 VAL CA C 13 62.683 0.3 . 1 . . . . . 42 VAL CA . 28100 1 175 . 1 . 1 42 42 VAL CB C 13 32.952 0.3 . 1 . . . . . 42 VAL CB . 28100 1 176 . 1 . 1 42 42 VAL N N 15 121.916 0.2 . 1 . . . . . 42 VAL N . 28100 1 177 . 1 . 1 43 43 ASP H H 1 8.176 0.003 . 1 . . . . . 43 ASP H . 28100 1 178 . 1 . 1 43 43 ASP C C 13 176.635 0.3 . 1 . . . . . 43 ASP C . 28100 1 179 . 1 . 1 43 43 ASP CA C 13 54.422 0.3 . 1 . . . . . 43 ASP CA . 28100 1 180 . 1 . 1 43 43 ASP CB C 13 41.167 0.3 . 1 . . . . . 43 ASP CB . 28100 1 181 . 1 . 1 43 43 ASP N N 15 123.461 0.2 . 1 . . . . . 43 ASP N . 28100 1 182 . 1 . 1 44 44 ARG H H 1 8.152 0.003 . 1 . . . . . 44 ARG H . 28100 1 183 . 1 . 1 44 44 ARG CA C 13 56.413 0.3 . 1 . . . . . 44 ARG CA . 28100 1 184 . 1 . 1 44 44 ARG CB C 13 30.471 0.3 . 1 . . . . . 44 ARG CB . 28100 1 185 . 1 . 1 44 44 ARG N N 15 121.719 0.2 . 1 . . . . . 44 ARG N . 28100 1 186 . 1 . 1 45 45 HIS H H 1 8.408 0.003 . 1 . . . . . 45 HIS H . 28100 1 187 . 1 . 1 45 45 HIS C C 13 175.385 0.3 . 1 . . . . . 45 HIS C . 28100 1 188 . 1 . 1 45 45 HIS CA C 13 56.618 0.3 . 1 . . . . . 45 HIS CA . 28100 1 189 . 1 . 1 45 45 HIS CB C 13 28.872 0.3 . 1 . . . . . 45 HIS CB . 28100 1 190 . 1 . 1 45 45 HIS N N 15 119.289 0.2 . 1 . . . . . 45 HIS N . 28100 1 191 . 1 . 1 47 47 GLU H H 1 8.376 0.003 . 1 . . . . . 47 GLU H . 28100 1 192 . 1 . 1 47 47 GLU C C 13 177.013 0.3 . 1 . . . . . 47 GLU C . 28100 1 193 . 1 . 1 47 47 GLU CA C 13 57.459 0.3 . 1 . . . . . 47 GLU CA . 28100 1 194 . 1 . 1 47 47 GLU CB C 13 29.699 0.3 . 1 . . . . . 47 GLU CB . 28100 1 195 . 1 . 1 47 47 GLU N N 15 121.755 0.2 . 1 . . . . . 47 GLU N . 28100 1 196 . 1 . 1 48 48 SER H H 1 8.177 0.003 . 1 . . . . . 48 SER H . 28100 1 197 . 1 . 1 48 48 SER CA C 13 58.747 0.3 . 1 . . . . . 48 SER CA . 28100 1 198 . 1 . 1 48 48 SER CB C 13 63.607 0.3 . 1 . . . . . 48 SER CB . 28100 1 199 . 1 . 1 48 48 SER N N 15 116.116 0.2 . 1 . . . . . 48 SER N . 28100 1 200 . 1 . 1 49 49 LEU H H 1 8.095 0.003 . 1 . . . . . 49 LEU H . 28100 1 201 . 1 . 1 49 49 LEU C C 13 178.077 0.3 . 1 . . . . . 49 LEU C . 28100 1 202 . 1 . 1 49 49 LEU CA C 13 55.84 0.3 . 1 . . . . . 49 LEU CA . 28100 1 203 . 1 . 1 49 49 LEU CB C 13 42.049 0.3 . 1 . . . . . 49 LEU CB . 28100 1 204 . 1 . 1 49 49 LEU N N 15 123.752 0.2 . 1 . . . . . 49 LEU N . 28100 1 205 . 1 . 1 50 50 SER H H 1 8.09 0.003 . 1 . . . . . 50 SER H . 28100 1 206 . 1 . 1 50 50 SER C C 13 175.116 0.3 . 1 . . . . . 50 SER C . 28100 1 207 . 1 . 1 50 50 SER CA C 13 58.975 0.3 . 1 . . . . . 50 SER CA . 28100 1 208 . 1 . 1 50 50 SER CB C 13 63.552 0.3 . 1 . . . . . 50 SER CB . 28100 1 209 . 1 . 1 50 50 SER N N 15 115.408 0.2 . 1 . . . . . 50 SER N . 28100 1 210 . 1 . 1 51 51 GLN H H 1 8.161 0.003 . 1 . . . . . 51 GLN H . 28100 1 211 . 1 . 1 51 51 GLN CA C 13 56.344 0.3 . 1 . . . . . 51 GLN CA . 28100 1 212 . 1 . 1 51 51 GLN CB C 13 29.203 0.3 . 1 . . . . . 51 GLN CB . 28100 1 213 . 1 . 1 51 51 GLN N N 15 121.57 0.2 . 1 . . . . . 51 GLN N . 28100 1 214 . 1 . 1 52 52 SER H H 1 8.15 0.003 . 1 . . . . . 52 SER H . 28100 1 215 . 1 . 1 52 52 SER C C 13 175.218 0.3 . 1 . . . . . 52 SER C . 28100 1 216 . 1 . 1 52 52 SER CA C 13 58.838 0.3 . 1 . . . . . 52 SER CA . 28100 1 217 . 1 . 1 52 52 SER CB C 13 63.662 0.3 . 1 . . . . . 52 SER CB . 28100 1 218 . 1 . 1 52 52 SER N N 15 116.249 0.2 . 1 . . . . . 52 SER N . 28100 1 219 . 1 . 1 53 53 LYS H H 1 8.278 0.003 . 1 . . . . . 53 LYS H . 28100 1 220 . 1 . 1 53 53 LYS CA C 13 56.733 0.3 . 1 . . . . . 53 LYS CA . 28100 1 221 . 1 . 1 53 53 LYS CB C 13 32.952 0.3 . 1 . . . . . 53 LYS CB . 28100 1 222 . 1 . 1 53 53 LYS N N 15 123.005 0.2 . 1 . . . . . 53 LYS N . 28100 1 223 . 1 . 1 54 54 SER H H 1 8.068 0.003 . 1 . . . . . 54 SER H . 28100 1 224 . 1 . 1 54 54 SER C C 13 174.565 0.3 . 1 . . . . . 54 SER C . 28100 1 225 . 1 . 1 54 54 SER CA C 13 58.815 0.3 . 1 . . . . . 54 SER CA . 28100 1 226 . 1 . 1 54 54 SER CB C 13 63.552 0.3 . 1 . . . . . 54 SER CB . 28100 1 227 . 1 . 1 54 54 SER N N 15 115.49 0.2 . 1 . . . . . 54 SER N . 28100 1 228 . 1 . 1 55 55 PHE H H 1 8.035 0.003 . 1 . . . . . 55 PHE H . 28100 1 229 . 1 . 1 55 55 PHE CA C 13 58.381 0.3 . 1 . . . . . 55 PHE CA . 28100 1 230 . 1 . 1 55 55 PHE CB C 13 39.513 0.3 . 1 . . . . . 55 PHE CB . 28100 1 231 . 1 . 1 55 55 PHE N N 15 122.25 0.2 . 1 . . . . . 55 PHE N . 28100 1 232 . 1 . 1 56 56 ARG H H 1 8.046 0.003 . 1 . . . . . 56 ARG H . 28100 1 233 . 1 . 1 56 56 ARG CA C 13 56.275 0.3 . 1 . . . . . 56 ARG CA . 28100 1 234 . 1 . 1 56 56 ARG CB C 13 30.691 0.3 . 1 . . . . . 56 ARG CB . 28100 1 235 . 1 . 1 56 56 ARG N N 15 122.085 0.2 . 1 . . . . . 56 ARG N . 28100 1 236 . 1 . 1 57 57 ARG H H 1 8.118 0.003 . 1 . . . . . 57 ARG H . 28100 1 237 . 1 . 1 57 57 ARG C C 13 176.436 0.3 . 1 . . . . . 57 ARG C . 28100 1 238 . 1 . 1 57 57 ARG CA C 13 56.321 0.3 . 1 . . . . . 57 ARG CA . 28100 1 239 . 1 . 1 57 57 ARG CB C 13 30.636 0.3 . 1 . . . . . 57 ARG CB . 28100 1 240 . 1 . 1 57 57 ARG N N 15 121.703 0.2 . 1 . . . . . 57 ARG N . 28100 1 241 . 1 . 1 58 58 ARG H H 1 8.196 0.003 . 1 . . . . . 58 ARG H . 28100 1 242 . 1 . 1 58 58 ARG CA C 13 56.275 0.3 . 1 . . . . . 58 ARG CA . 28100 1 243 . 1 . 1 58 58 ARG CB C 13 30.746 0.3 . 1 . . . . . 58 ARG CB . 28100 1 244 . 1 . 1 58 58 ARG N N 15 121.695 0.2 . 1 . . . . . 58 ARG N . 28100 1 245 . 1 . 1 61 61 SER H H 1 8.225 0.003 . 1 . . . . . 61 SER H . 28100 1 246 . 1 . 1 61 61 SER CA C 13 58.632 0.3 . 1 . . . . . 61 SER CA . 28100 1 247 . 1 . 1 61 61 SER CB C 13 63.662 0.3 . 1 . . . . . 61 SER CB . 28100 1 248 . 1 . 1 61 61 SER N N 15 116.1 0.2 . 1 . . . . . 61 SER N . 28100 1 249 . 1 . 1 62 62 TRP H H 1 8.042 0.003 . 1 . . . . . 62 TRP H . 28100 1 250 . 1 . 1 62 62 TRP C C 13 176.41 0.3 . 1 . . . . . 62 TRP C . 28100 1 251 . 1 . 1 62 62 TRP CA C 13 57.694 0.3 . 1 . . . . . 62 TRP CA . 28100 1 252 . 1 . 1 62 62 TRP CB C 13 29.589 0.3 . 1 . . . . . 62 TRP CB . 28100 1 253 . 1 . 1 62 62 TRP N N 15 122.572 0.2 . 1 . . . . . 62 TRP N . 28100 1 254 . 1 . 1 63 63 SER H H 1 7.962 0.003 . 1 . . . . . 63 SER H . 28100 1 255 . 1 . 1 63 63 SER C C 13 174.629 0.3 . 1 . . . . . 63 SER C . 28100 1 256 . 1 . 1 63 63 SER CA C 13 58.22 0.3 . 1 . . . . . 63 SER CA . 28100 1 257 . 1 . 1 63 63 SER CB C 13 63.883 0.3 . 1 . . . . . 63 SER CB . 28100 1 258 . 1 . 1 63 63 SER N N 15 116.969 0.2 . 1 . . . . . 63 SER N . 28100 1 259 . 1 . 1 64 64 SER H H 1 8.197 0.003 . 1 . . . . . 64 SER H . 28100 1 260 . 1 . 1 64 64 SER C C 13 175.02 0.3 . 1 . . . . . 64 SER C . 28100 1 261 . 1 . 1 64 64 SER CA C 13 58.479 0.3 . 1 . . . . . 64 SER CA . 28100 1 262 . 1 . 1 64 64 SER CB C 13 63.827 0.3 . 1 . . . . . 64 SER CB . 28100 1 263 . 1 . 1 64 64 SER N N 15 117.638 0.2 . 1 . . . . . 64 SER N . 28100 1 264 . 1 . 1 65 65 SER H H 1 8.188 0.003 . 1 . . . . . 65 SER H . 28100 1 265 . 1 . 1 65 65 SER CA C 13 58.495 0.3 . 1 . . . . . 65 SER CA . 28100 1 266 . 1 . 1 65 65 SER CB C 13 63.772 0.3 . 1 . . . . . 65 SER CB . 28100 1 267 . 1 . 1 65 65 SER N N 15 117.24 0.2 . 1 . . . . . 65 SER N . 28100 1 268 . 1 . 1 66 66 SER H H 1 8.107 0.003 . 1 . . . . . 66 SER H . 28100 1 269 . 1 . 1 66 66 SER C C 13 174.373 0.3 . 1 . . . . . 66 SER C . 28100 1 270 . 1 . 1 66 66 SER CA C 13 58.586 0.3 . 1 . . . . . 66 SER CA . 28100 1 271 . 1 . 1 66 66 SER CB C 13 63.717 0.3 . 1 . . . . . 66 SER CB . 28100 1 272 . 1 . 1 66 66 SER N N 15 117.437 0.2 . 1 . . . . . 66 SER N . 28100 1 273 . 1 . 1 67 67 ARG H H 1 8.088 0.003 . 1 . . . . . 67 ARG H . 28100 1 274 . 1 . 1 67 67 ARG C C 13 175.802 0.3 . 1 . . . . . 67 ARG C . 28100 1 275 . 1 . 1 67 67 ARG CA C 13 56.138 0.3 . 1 . . . . . 67 ARG CA . 28100 1 276 . 1 . 1 67 67 ARG CB C 13 30.691 0.3 . 1 . . . . . 67 ARG CB . 28100 1 277 . 1 . 1 67 67 ARG N N 15 122.019 0.2 . 1 . . . . . 67 ARG N . 28100 1 278 . 1 . 1 68 68 HIS H H 1 8.233 0.003 . 1 . . . . . 68 HIS H . 28100 1 279 . 1 . 1 68 68 HIS C C 13 173.059 0.3 . 1 . . . . . 68 HIS C . 28100 1 280 . 1 . 1 68 68 HIS CA C 13 53.667 0.3 . 1 . . . . . 68 HIS CA . 28100 1 281 . 1 . 1 68 68 HIS CB C 13 29.478 0.3 . 1 . . . . . 68 HIS CB . 28100 1 282 . 1 . 1 68 68 HIS N N 15 120.331 0.2 . 1 . . . . . 68 HIS N . 28100 1 283 . 1 . 1 70 70 ASN H H 1 8.685 0.003 . 1 . . . . . 70 ASN H . 28100 1 284 . 1 . 1 70 70 ASN C C 13 175.289 0.3 . 1 . . . . . 70 ASN C . 28100 1 285 . 1 . 1 70 70 ASN CA C 13 53.627 0.3 . 1 . . . . . 70 ASN CA . 28100 1 286 . 1 . 1 70 70 ASN CB C 13 38.686 0.3 . 1 . . . . . 70 ASN CB . 28100 1 287 . 1 . 1 70 70 ASN N N 15 118.679 0.2 . 1 . . . . . 70 ASN N . 28100 1 288 . 1 . 1 71 71 GLN H H 1 8.186 0.003 . 1 . . . . . 71 GLN H . 28100 1 289 . 1 . 1 71 71 GLN C C 13 175.494 0.3 . 1 . . . . . 71 GLN C . 28100 1 290 . 1 . 1 71 71 GLN CA C 13 55.863 0.3 . 1 . . . . . 71 GLN CA . 28100 1 291 . 1 . 1 71 71 GLN CB C 13 29.533 0.3 . 1 . . . . . 71 GLN CB . 28100 1 292 . 1 . 1 71 71 GLN N N 15 120.531 0.2 . 1 . . . . . 71 GLN N . 28100 1 293 . 1 . 1 72 72 ALA H H 1 8.266 0.003 . 1 . . . . . 72 ALA H . 28100 1 294 . 1 . 1 72 72 ALA C C 13 177.583 0.3 . 1 . . . . . 72 ALA C . 28100 1 295 . 1 . 1 72 72 ALA CA C 13 52.414 0.3 . 1 . . . . . 72 ALA CA . 28100 1 296 . 1 . 1 72 72 ALA CB C 13 19.361 0.3 . 1 . . . . . 72 ALA CB . 28100 1 297 . 1 . 1 72 72 ALA N N 15 125.352 0.2 . 1 . . . . . 72 ALA N . 28100 1 298 . 1 . 1 73 73 THR H H 1 8.081 0.003 . 1 . . . . . 73 THR H . 28100 1 299 . 1 . 1 73 73 THR C C 13 172.956 0.3 . 1 . . . . . 73 THR C . 28100 1 300 . 1 . 1 73 73 THR CA C 13 59.822 0.3 . 1 . . . . . 73 THR CA . 28100 1 301 . 1 . 1 73 73 THR CB C 13 69.727 0.3 . 1 . . . . . 73 THR CB . 28100 1 302 . 1 . 1 73 73 THR N N 15 116.131 0.2 . 1 . . . . . 73 THR N . 28100 1 303 . 1 . 1 75 75 LYS H H 1 8.317 0.003 . 1 . . . . . 75 LYS H . 28100 1 304 . 1 . 1 75 75 LYS C C 13 176.853 0.3 . 1 . . . . . 75 LYS C . 28100 1 305 . 1 . 1 75 75 LYS CA C 13 56.321 0.3 . 1 . . . . . 75 LYS CA . 28100 1 306 . 1 . 1 75 75 LYS CB C 13 33.062 0.3 . 1 . . . . . 75 LYS CB . 28100 1 307 . 1 . 1 75 75 LYS N N 15 121.967 0.2 . 1 . . . . . 75 LYS N . 28100 1 308 . 1 . 1 76 76 LYS H H 1 8.308 0.003 . 1 . . . . . 76 LYS H . 28100 1 309 . 1 . 1 76 76 LYS C C 13 176.686 0.3 . 1 . . . . . 76 LYS C . 28100 1 310 . 1 . 1 76 76 LYS CA C 13 56.435 0.3 . 1 . . . . . 76 LYS CA . 28100 1 311 . 1 . 1 76 76 LYS CB C 13 33.117 0.3 . 1 . . . . . 76 LYS CB . 28100 1 312 . 1 . 1 76 76 LYS N N 15 122.765 0.2 . 1 . . . . . 76 LYS N . 28100 1 313 . 1 . 1 77 77 SER H H 1 8.284 0.003 . 1 . . . . . 77 SER H . 28100 1 314 . 1 . 1 77 77 SER C C 13 175.097 0.3 . 1 . . . . . 77 SER C . 28100 1 315 . 1 . 1 77 77 SER CA C 13 58.495 0.3 . 1 . . . . . 77 SER CA . 28100 1 316 . 1 . 1 77 77 SER CB C 13 63.938 0.3 . 1 . . . . . 77 SER CB . 28100 1 317 . 1 . 1 77 77 SER N N 15 117.095 0.2 . 1 . . . . . 77 SER N . 28100 1 318 . 1 . 1 78 78 GLY H H 1 8.373 0.003 . 1 . . . . . 78 GLY H . 28100 1 319 . 1 . 1 78 78 GLY C C 13 174.135 0.3 . 1 . . . . . 78 GLY C . 28100 1 320 . 1 . 1 78 78 GLY CA C 13 45.36 0.3 . 1 . . . . . 78 GLY CA . 28100 1 321 . 1 . 1 78 78 GLY N N 15 110.758 0.2 . 1 . . . . . 78 GLY N . 28100 1 322 . 1 . 1 79 79 LEU H H 1 7.991 0.003 . 1 . . . . . 79 LEU H . 28100 1 323 . 1 . 1 79 79 LEU C C 13 177.711 0.3 . 1 . . . . . 79 LEU C . 28100 1 324 . 1 . 1 79 79 LEU CA C 13 55.268 0.3 . 1 . . . . . 79 LEU CA . 28100 1 325 . 1 . 1 79 79 LEU CB C 13 42.545 0.3 . 1 . . . . . 79 LEU CB . 28100 1 326 . 1 . 1 79 79 LEU N N 15 121.357 0.2 . 1 . . . . . 79 LEU N . 28100 1 327 . 1 . 1 80 80 LYS H H 1 8.34 0.003 . 1 . . . . . 80 LYS H . 28100 1 328 . 1 . 1 80 80 LYS C C 13 176.596 0.3 . 1 . . . . . 80 LYS C . 28100 1 329 . 1 . 1 80 80 LYS CA C 13 56.207 0.3 . 1 . . . . . 80 LYS CA . 28100 1 330 . 1 . 1 80 80 LYS CB C 13 32.952 0.3 . 1 . . . . . 80 LYS CB . 28100 1 331 . 1 . 1 80 80 LYS N N 15 121.927 0.2 . 1 . . . . . 80 LYS N . 28100 1 332 . 1 . 1 81 81 ASN H H 1 8.356 0.003 . 1 . . . . . 81 ASN H . 28100 1 333 . 1 . 1 81 81 ASN C C 13 175.891 0.3 . 1 . . . . . 81 ASN C . 28100 1 334 . 1 . 1 81 81 ASN CA C 13 53.392 0.3 . 1 . . . . . 81 ASN CA . 28100 1 335 . 1 . 1 81 81 ASN CB C 13 38.906 0.3 . 1 . . . . . 81 ASN CB . 28100 1 336 . 1 . 1 81 81 ASN N N 15 119.531 0.2 . 1 . . . . . 81 ASN N . 28100 1 337 . 1 . 1 82 82 GLY H H 1 8.35 0.003 . 1 . . . . . 82 GLY H . 28100 1 338 . 1 . 1 82 82 GLY C C 13 174.225 0.3 . 1 . . . . . 82 GLY C . 28100 1 339 . 1 . 1 82 82 GLY CA C 13 45.657 0.3 . 1 . . . . . 82 GLY CA . 28100 1 340 . 1 . 1 82 82 GLY N N 15 109.091 0.2 . 1 . . . . . 82 GLY N . 28100 1 341 . 1 . 1 83 83 GLN H H 1 8.094 0.003 . 1 . . . . . 83 GLN H . 28100 1 342 . 1 . 1 83 83 GLN C C 13 176.026 0.3 . 1 . . . . . 83 GLN C . 28100 1 343 . 1 . 1 83 83 GLN CA C 13 55.886 0.3 . 1 . . . . . 83 GLN CA . 28100 1 344 . 1 . 1 83 83 GLN CB C 13 29.533 0.3 . 1 . . . . . 83 GLN CB . 28100 1 345 . 1 . 1 83 83 GLN N N 15 119.375 0.2 . 1 . . . . . 83 GLN N . 28100 1 346 . 1 . 1 84 84 MET H H 1 8.461 0.003 . 1 . . . . . 84 MET H . 28100 1 347 . 1 . 1 84 84 MET CA C 13 56.138 0.3 . 1 . . . . . 84 MET CA . 28100 1 348 . 1 . 1 84 84 MET CB C 13 32.952 0.3 . 1 . . . . . 84 MET CB . 28100 1 349 . 1 . 1 84 84 MET N N 15 121.805 0.2 . 1 . . . . . 84 MET N . 28100 1 350 . 1 . 1 85 85 LYS H H 1 8.264 0.003 . 1 . . . . . 85 LYS H . 28100 1 351 . 1 . 1 85 85 LYS C C 13 176.154 0.3 . 1 . . . . . 85 LYS C . 28100 1 352 . 1 . 1 85 85 LYS CA C 13 56.219 0.3 . 1 . . . . . 85 LYS CA . 28100 1 353 . 1 . 1 85 85 LYS CB C 13 33.117 0.3 . 1 . . . . . 85 LYS CB . 28100 1 354 . 1 . 1 85 85 LYS N N 15 122.478 0.2 . 1 . . . . . 85 LYS N . 28100 1 355 . 1 . 1 86 86 ASN H H 1 8.458 0.003 . 1 . . . . . 86 ASN H . 28100 1 356 . 1 . 1 86 86 ASN C C 13 175.404 0.3 . 1 . . . . . 86 ASN C . 28100 1 357 . 1 . 1 86 86 ASN CA C 13 53.209 0.3 . 1 . . . . . 86 ASN CA . 28100 1 358 . 1 . 1 86 86 ASN CB C 13 39.182 0.3 . 1 . . . . . 86 ASN CB . 28100 1 359 . 1 . 1 86 86 ASN N N 15 120.221 0.2 . 1 . . . . . 86 ASN N . 28100 1 360 . 1 . 1 87 87 LYS H H 1 8.298 0.003 . 1 . . . . . 87 LYS H . 28100 1 361 . 1 . 1 87 87 LYS CA C 13 56.88 0.3 . 1 . . . . . 87 LYS CA . 28100 1 362 . 1 . 1 87 87 LYS CB C 13 32.897 0.3 . 1 . . . . . 87 LYS CB . 28100 1 363 . 1 . 1 87 87 LYS N N 15 121.798 0.2 . 1 . . . . . 87 LYS N . 28100 1 364 . 1 . 1 88 88 ASP H H 1 8.275 0.003 . 1 . . . . . 88 ASP H . 28100 1 365 . 1 . 1 88 88 ASP C C 13 176.122 0.3 . 1 . . . . . 88 ASP C . 28100 1 366 . 1 . 1 88 88 ASP CA C 13 54.994 0.3 . 1 . . . . . 88 ASP CA . 28100 1 367 . 1 . 1 88 88 ASP CB C 13 41.057 0.3 . 1 . . . . . 88 ASP CB . 28100 1 368 . 1 . 1 88 88 ASP N N 15 120.498 0.2 . 1 . . . . . 88 ASP N . 28100 1 369 . 1 . 1 89 89 ASP H H 1 8.038 0.003 . 1 . . . . . 89 ASP H . 28100 1 370 . 1 . 1 89 89 ASP C C 13 176.455 0.3 . 1 . . . . . 89 ASP C . 28100 1 371 . 1 . 1 89 89 ASP CA C 13 54.65 0.3 . 1 . . . . . 89 ASP CA . 28100 1 372 . 1 . 1 89 89 ASP CB C 13 41.222 0.3 . 1 . . . . . 89 ASP CB . 28100 1 373 . 1 . 1 89 89 ASP N N 15 119.662 0.2 . 1 . . . . . 89 ASP N . 28100 1 374 . 1 . 1 90 90 GLU H H 1 8.151 0.003 . 1 . . . . . 90 GLU H . 28100 1 375 . 1 . 1 90 90 GLU C C 13 176.327 0.3 . 1 . . . . . 90 GLU C . 28100 1 376 . 1 . 1 90 90 GLU CA C 13 56.756 0.3 . 1 . . . . . 90 GLU CA . 28100 1 377 . 1 . 1 90 90 GLU CB C 13 30.14 0.3 . 1 . . . . . 90 GLU CB . 28100 1 378 . 1 . 1 90 90 GLU N N 15 120.498 0.2 . 1 . . . . . 90 GLU N . 28100 1 379 . 1 . 1 91 91 CYS H H 1 8.148 0.003 . 1 . . . . . 91 CYS H . 28100 1 380 . 1 . 1 91 91 CYS C C 13 174.283 0.3 . 1 . . . . . 91 CYS C . 28100 1 381 . 1 . 1 91 91 CYS CA C 13 58.518 0.3 . 1 . . . . . 91 CYS CA . 28100 1 382 . 1 . 1 91 91 CYS CB C 13 28.045 0.3 . 1 . . . . . 91 CYS CB . 28100 1 383 . 1 . 1 91 91 CYS N N 15 119.446 0.2 . 1 . . . . . 91 CYS N . 28100 1 384 . 1 . 1 92 92 PHE H H 1 8.235 0.003 . 1 . . . . . 92 PHE H . 28100 1 385 . 1 . 1 92 92 PHE CA C 13 58.093 0.3 . 1 . . . . . 92 PHE CA . 28100 1 386 . 1 . 1 92 92 PHE CB C 13 39.733 0.3 . 1 . . . . . 92 PHE CB . 28100 1 387 . 1 . 1 92 92 PHE N N 15 122.439 0.2 . 1 . . . . . 92 PHE N . 28100 1 388 . 1 . 1 93 93 GLY H H 1 8.234 0.003 . 1 . . . . . 93 GLY H . 28100 1 389 . 1 . 1 93 93 GLY C C 13 173.757 0.3 . 1 . . . . . 93 GLY C . 28100 1 390 . 1 . 1 93 93 GLY CA C 13 45.314 0.3 . 1 . . . . . 93 GLY CA . 28100 1 391 . 1 . 1 93 93 GLY N N 15 110.231 0.2 . 1 . . . . . 93 GLY N . 28100 1 392 . 1 . 1 94 94 ASP H H 1 8.124 0.003 . 1 . . . . . 94 ASP H . 28100 1 393 . 1 . 1 94 94 ASP C C 13 175.949 0.3 . 1 . . . . . 94 ASP C . 28100 1 394 . 1 . 1 94 94 ASP CA C 13 54.467 0.3 . 1 . . . . . 94 ASP CA . 28100 1 395 . 1 . 1 94 94 ASP CB C 13 41.332 0.3 . 1 . . . . . 94 ASP CB . 28100 1 396 . 1 . 1 94 94 ASP N N 15 120.217 0.2 . 1 . . . . . 94 ASP N . 28100 1 397 . 1 . 1 95 95 ASP H H 1 8.313 0.003 . 1 . . . . . 95 ASP H . 28100 1 398 . 1 . 1 95 95 ASP CA C 13 54.284 0.3 . 1 . . . . . 95 ASP CA . 28100 1 399 . 1 . 1 95 95 ASP CB C 13 41.057 0.3 . 1 . . . . . 95 ASP CB . 28100 1 400 . 1 . 1 95 95 ASP N N 15 119.91 0.2 . 1 . . . . . 95 ASP N . 28100 1 401 . 1 . 1 96 96 ILE H H 1 7.906 0.003 . 1 . . . . . 96 ILE H . 28100 1 402 . 1 . 1 96 96 ILE CA C 13 61.287 0.3 . 1 . . . . . 96 ILE CA . 28100 1 403 . 1 . 1 96 96 ILE CB C 13 39.072 0.3 . 1 . . . . . 96 ILE CB . 28100 1 404 . 1 . 1 96 96 ILE N N 15 120.13 0.2 . 1 . . . . . 96 ILE N . 28100 1 405 . 1 . 1 97 97 GLU H H 1 7.909 0.003 . 1 . . . . . 97 GLU H . 28100 1 406 . 1 . 1 97 97 GLU C C 13 174.046 0.3 . 1 . . . . . 97 GLU C . 28100 1 407 . 1 . 1 97 97 GLU CA C 13 58.129 0.3 . 1 . . . . . 97 GLU CA . 28100 1 408 . 1 . 1 97 97 GLU CB C 13 31.188 0.3 . 1 . . . . . 97 GLU CB . 28100 1 409 . 1 . 1 97 97 GLU N N 15 129.422 0.2 . 1 . . . . . 97 GLU N . 28100 1 stop_ save_