data_51565 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51565 _Entry.Title ; Chemical Shift Assignment of Inhibitor-3_1-78 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-15 _Entry.Accession_date 2022-08-15 _Entry.Last_release_date 2022-08-16 _Entry.Original_release_date 2022-08-16 _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 Gautam Srivastava . . . 0000-0002-8703-8903 51565 2 Nicolas Bolik-Coulon . . . 0000-0002-2759-5767 51565 3 Rebecca Page . . . 0000-0002-8830-6594 51565 4 Wolfgang Peti . . . 0000-0003-2151-8012 51565 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51565 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 159 51565 '15N chemical shifts' 74 51565 '1H chemical shifts' 75 51565 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-04-11 2022-08-15 update BMRB 'update entry citation' 51565 1 . . 2023-02-02 2022-08-15 original author 'original release' 51565 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51566 'Chemical Shift Assignment of Inhibitor-3' 51565 PDB 8DWK . 51565 PDB 8DWL . 51565 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51565 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37002212 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Inhibitor-3 inhibits Protein Phosphatase 1 via a metal binding dynamic protein-protein interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1798 _Citation.Page_last 1798 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gautam Srivastava . . . . 51565 1 2 Meng Choy . . . . 51565 1 3 Nicolas Bolik-Coulon . . . . 51565 1 4 Rebecca Page . . . . 51565 1 5 Wolfgang Peti . . . . 51565 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51565 _Assembly.ID 1 _Assembly.Name Inhibitor-3_1-78 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8725 _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 Inhibitor-3_1-78 1 $entity_1 . . yes native no no . . . 51565 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes NCBI NP_068778.1 . . . . . . 51565 1 yes PDB 8DWK . . 'X-ray crystallography' 2.5 . . 51565 1 yes PDB 8DWL . . 'X-ray crystallography' 2 . . 51565 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inhibitor-3_1-78 is an inhibitor of PP1 with putative role in PP1 maturation and the regulation of PP1 activity.' 51565 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51565 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGASMAEAGAGLSETVTE TTVTVTTEPENRSLTIKLRK RKPEKKVEWTSDTVDNEHMG RRSSKCCCIYEKPRAFGESS TESD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'N-terminal 6 residues "GAMGAS" are from the cloning artifact.' _Entity.Polymer_author_seq_details 'Human Inhibitor-3; 78 amino acids starting with MAEAGA' _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 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8725 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Inhibitor-3_1-78 molecule interacts with Protein Phosphatase 1 (PP1) and inhibit its function using multiple 3-4 amino acids short linear motifs (SLIMs). ; _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 1 yes NCBI NP_068778.1 . . . . . . . . . . . . . . . . 51565 1 2 yes PDB 8DWL . I3_27-68:PP1a_7-300 . . . . . . . . . . . . . . 51565 1 3 yes PDB 8DWK . I3_27-68:PP1a_7-300 . . . . . . . . . . . . . . 51565 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Inhibitor-3_1-78 is an inhibitor of PP1 with putative role in PP1 maturation and the regulation of PP1 activity.' 51565 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 . 51565 1 2 . ALA . 51565 1 3 . MET . 51565 1 4 . GLY . 51565 1 5 . ALA . 51565 1 6 . SER . 51565 1 7 . MET . 51565 1 8 . ALA . 51565 1 9 . GLU . 51565 1 10 . ALA . 51565 1 11 . GLY . 51565 1 12 . ALA . 51565 1 13 . GLY . 51565 1 14 . LEU . 51565 1 15 . SER . 51565 1 16 . GLU . 51565 1 17 . THR . 51565 1 18 . VAL . 51565 1 19 . THR . 51565 1 20 . GLU . 51565 1 21 . THR . 51565 1 22 . THR . 51565 1 23 . VAL . 51565 1 24 . THR . 51565 1 25 . VAL . 51565 1 26 . THR . 51565 1 27 . THR . 51565 1 28 . GLU . 51565 1 29 . PRO . 51565 1 30 . GLU . 51565 1 31 . ASN . 51565 1 32 . ARG . 51565 1 33 . SER . 51565 1 34 . LEU . 51565 1 35 . THR . 51565 1 36 . ILE . 51565 1 37 . LYS . 51565 1 38 . LEU . 51565 1 39 . ARG . 51565 1 40 . LYS . 51565 1 41 . ARG . 51565 1 42 . LYS . 51565 1 43 . PRO . 51565 1 44 . GLU . 51565 1 45 . LYS . 51565 1 46 . LYS . 51565 1 47 . VAL . 51565 1 48 . GLU . 51565 1 49 . TRP . 51565 1 50 . THR . 51565 1 51 . SER . 51565 1 52 . ASP . 51565 1 53 . THR . 51565 1 54 . VAL . 51565 1 55 . ASP . 51565 1 56 . ASN . 51565 1 57 . GLU . 51565 1 58 . HIS . 51565 1 59 . MET . 51565 1 60 . GLY . 51565 1 61 . ARG . 51565 1 62 . ARG . 51565 1 63 . SER . 51565 1 64 . SER . 51565 1 65 . LYS . 51565 1 66 . CYS . 51565 1 67 . CYS . 51565 1 68 . CYS . 51565 1 69 . ILE . 51565 1 70 . TYR . 51565 1 71 . GLU . 51565 1 72 . LYS . 51565 1 73 . PRO . 51565 1 74 . ARG . 51565 1 75 . ALA . 51565 1 76 . PHE . 51565 1 77 . GLY . 51565 1 78 . GLU . 51565 1 79 . SER . 51565 1 80 . SER . 51565 1 81 . THR . 51565 1 82 . GLU . 51565 1 83 . SER . 51565 1 84 . ASP . 51565 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 51565 1 . ALA 2 2 51565 1 . MET 3 3 51565 1 . GLY 4 4 51565 1 . ALA 5 5 51565 1 . SER 6 6 51565 1 . MET 7 7 51565 1 . ALA 8 8 51565 1 . GLU 9 9 51565 1 . ALA 10 10 51565 1 . GLY 11 11 51565 1 . ALA 12 12 51565 1 . GLY 13 13 51565 1 . LEU 14 14 51565 1 . SER 15 15 51565 1 . GLU 16 16 51565 1 . THR 17 17 51565 1 . VAL 18 18 51565 1 . THR 19 19 51565 1 . GLU 20 20 51565 1 . THR 21 21 51565 1 . THR 22 22 51565 1 . VAL 23 23 51565 1 . THR 24 24 51565 1 . VAL 25 25 51565 1 . THR 26 26 51565 1 . THR 27 27 51565 1 . GLU 28 28 51565 1 . PRO 29 29 51565 1 . GLU 30 30 51565 1 . ASN 31 31 51565 1 . ARG 32 32 51565 1 . SER 33 33 51565 1 . LEU 34 34 51565 1 . THR 35 35 51565 1 . ILE 36 36 51565 1 . LYS 37 37 51565 1 . LEU 38 38 51565 1 . ARG 39 39 51565 1 . LYS 40 40 51565 1 . ARG 41 41 51565 1 . LYS 42 42 51565 1 . PRO 43 43 51565 1 . GLU 44 44 51565 1 . LYS 45 45 51565 1 . LYS 46 46 51565 1 . VAL 47 47 51565 1 . GLU 48 48 51565 1 . TRP 49 49 51565 1 . THR 50 50 51565 1 . SER 51 51 51565 1 . ASP 52 52 51565 1 . THR 53 53 51565 1 . VAL 54 54 51565 1 . ASP 55 55 51565 1 . ASN 56 56 51565 1 . GLU 57 57 51565 1 . HIS 58 58 51565 1 . MET 59 59 51565 1 . GLY 60 60 51565 1 . ARG 61 61 51565 1 . ARG 62 62 51565 1 . SER 63 63 51565 1 . SER 64 64 51565 1 . LYS 65 65 51565 1 . CYS 66 66 51565 1 . CYS 67 67 51565 1 . CYS 68 68 51565 1 . ILE 69 69 51565 1 . TYR 70 70 51565 1 . GLU 71 71 51565 1 . LYS 72 72 51565 1 . PRO 73 73 51565 1 . ARG 74 74 51565 1 . ALA 75 75 51565 1 . PHE 76 76 51565 1 . GLY 77 77 51565 1 . GLU 78 78 51565 1 . SER 79 79 51565 1 . SER 80 80 51565 1 . THR 81 81 51565 1 . GLU 82 82 51565 1 . SER 83 83 51565 1 . ASP 84 84 51565 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51565 _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 . . . . . . . . . . . . . 51565 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51565 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pET-M30_MBP . . . 51565 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51565 _Sample.ID 1 _Sample.Name Inhibitor-3_1-78 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.25 mM Inhibitor-3_1-78, 20 mM Bis-Tris pH 5.6, 0.1 M NaCl, 0.5 mM TCEP; 283 K; 600 MHz' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Inhibitor-3_1-78 '[U-99% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 51565 1 2 Inhibitor-3_1-78 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 51565 1 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 51565 1 4 NaCl 'natural abundance' . . . . . . 0.1 . . M . . . . 51565 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51565 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 51565 _Sample_condition_list.ID 1 _Sample_condition_list.Name Inhibitor-3_1-78_conditions _Sample_condition_list.Details '0.25 mM Inhibitor-3_1-78, 20 mM Bis-Tris pH 5.6, 0.1 M NaCl, 0.5 mM TCEP; 283 K; 600 MHz' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 51565 1 pH 5.6 . pH 51565 1 pressure 1 . atm 51565 1 temperature 283 . K 51565 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51565 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version CARA_1.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51565 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51565 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51565 2 processing . 51565 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51565 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51565 3 'data analysis' . 51565 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 51565 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'NMR spectrometer' _NMR_spectrometer.Details Bruker _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51565 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51565 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51565 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51565 1 4 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51565 1 5 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51565 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 51565 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _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 external indirect 0.2514495 . . . . . 51565 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51565 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.1013291 . . . . . 51565 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 51565 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name I3_1-78 _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' . . . 51565 1 2 '3D HNCA' . . . 51565 1 3 '3D HNCACB' . . . 51565 1 4 '3D HN(CO)CA' . . . 51565 1 5 '2D 1H-15N HSQC' . . . 51565 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51565 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY CA C 13 43.011 0.05 . 1 . . . . . 1 GLY CA . 51565 1 2 . 1 . 1 2 2 ALA H H 1 8.488 0.00 . 1 . . . . . 2 ALA H . 51565 1 3 . 1 . 1 2 2 ALA CA C 13 52.397 0.05 . 1 . . . . . 2 ALA CA . 51565 1 4 . 1 . 1 2 2 ALA CB C 13 19.172 0.02 . 1 . . . . . 2 ALA CB . 51565 1 5 . 1 . 1 2 2 ALA N N 15 123.558 0.00 . 1 . . . . . 2 ALA N . 51565 1 6 . 1 . 1 3 3 MET H H 1 8.434 0.00 . 1 . . . . . 3 MET H . 51565 1 7 . 1 . 1 3 3 MET CA C 13 55.408 0.18 . 1 . . . . . 3 MET CA . 51565 1 8 . 1 . 1 3 3 MET CB C 13 32.421 0.08 . 1 . . . . . 3 MET CB . 51565 1 9 . 1 . 1 3 3 MET N N 15 120.046 0.00 . 1 . . . . . 3 MET N . 51565 1 10 . 1 . 1 4 4 GLY H H 1 8.288 0.00 . 1 . . . . . 4 GLY H . 51565 1 11 . 1 . 1 4 4 GLY CA C 13 45.050 0.04 . 1 . . . . . 4 GLY CA . 51565 1 12 . 1 . 1 4 4 GLY N N 15 110.652 0.00 . 1 . . . . . 4 GLY N . 51565 1 13 . 1 . 1 5 5 ALA H H 1 8.051 0.00 . 1 . . . . . 5 ALA H . 51565 1 14 . 1 . 1 5 5 ALA CA C 13 52.388 0.05 . 1 . . . . . 5 ALA CA . 51565 1 15 . 1 . 1 5 5 ALA CB C 13 19.325 0.07 . 1 . . . . . 5 ALA CB . 51565 1 16 . 1 . 1 5 5 ALA N N 15 123.798 0.00 . 1 . . . . . 5 ALA N . 51565 1 17 . 1 . 1 6 6 SER H H 1 8.219 0.00 . 1 . . . . . 6 SER H . 51565 1 18 . 1 . 1 6 6 SER CA C 13 58.261 0.06 . 1 . . . . . 6 SER CA . 51565 1 19 . 1 . 1 6 6 SER CB C 13 63.509 0.04 . 1 . . . . . 6 SER CB . 51565 1 20 . 1 . 1 6 6 SER N N 15 115.100 0.00 . 1 . . . . . 6 SER N . 51565 1 21 . 1 . 1 7 7 MET H H 1 8.266 0.00 . 1 . . . . . 7 MET H . 51565 1 22 . 1 . 1 7 7 MET CA C 13 55.382 0.19 . 1 . . . . . 7 MET CA . 51565 1 23 . 1 . 1 7 7 MET CB C 13 32.517 0.09 . 1 . . . . . 7 MET CB . 51565 1 24 . 1 . 1 7 7 MET N N 15 122.305 0.00 . 1 . . . . . 7 MET N . 51565 1 25 . 1 . 1 8 8 ALA H H 1 8.103 0.00 . 1 . . . . . 8 ALA H . 51565 1 26 . 1 . 1 8 8 ALA CA C 13 52.533 0.02 . 1 . . . . . 8 ALA CA . 51565 1 27 . 1 . 1 8 8 ALA CB C 13 18.946 0.00 . 1 . . . . . 8 ALA CB . 51565 1 28 . 1 . 1 8 8 ALA N N 15 124.734 0.00 . 1 . . . . . 8 ALA N . 51565 1 29 . 1 . 1 9 9 GLU H H 1 8.173 0.00 . 1 . . . . . 9 GLU H . 51565 1 30 . 1 . 1 9 9 GLU CA C 13 56.263 0.04 . 1 . . . . . 9 GLU CA . 51565 1 31 . 1 . 1 9 9 GLU CB C 13 30.007 0.06 . 1 . . . . . 9 GLU CB . 51565 1 32 . 1 . 1 9 9 GLU N N 15 120.042 0.00 . 1 . . . . . 9 GLU N . 51565 1 33 . 1 . 1 10 10 ALA H H 1 8.201 0.00 . 1 . . . . . 10 ALA H . 51565 1 34 . 1 . 1 10 10 ALA CA C 13 52.727 0.07 . 1 . . . . . 10 ALA CA . 51565 1 35 . 1 . 1 10 10 ALA CB C 13 18.843 0.02 . 1 . . . . . 10 ALA CB . 51565 1 36 . 1 . 1 10 10 ALA N N 15 125.068 0.00 . 1 . . . . . 10 ALA N . 51565 1 37 . 1 . 1 11 11 GLY H H 1 8.229 0.00 . 1 . . . . . 11 GLY H . 51565 1 38 . 1 . 1 11 11 GLY CA C 13 45.086 0.03 . 1 . . . . . 11 GLY CA . 51565 1 39 . 1 . 1 11 11 GLY N N 15 108.123 0.00 . 1 . . . . . 11 GLY N . 51565 1 40 . 1 . 1 12 12 ALA H H 1 7.981 0.00 . 1 . . . . . 12 ALA H . 51565 1 41 . 1 . 1 12 12 ALA CA C 13 52.540 0.04 . 1 . . . . . 12 ALA CA . 51565 1 42 . 1 . 1 12 12 ALA CB C 13 19.121 0.06 . 1 . . . . . 12 ALA CB . 51565 1 43 . 1 . 1 12 12 ALA N N 15 123.487 0.00 . 1 . . . . . 12 ALA N . 51565 1 44 . 1 . 1 13 13 GLY H H 1 8.286 0.00 . 1 . . . . . 13 GLY H . 51565 1 45 . 1 . 1 13 13 GLY CA C 13 45.129 0.03 . 1 . . . . . 13 GLY CA . 51565 1 46 . 1 . 1 13 13 GLY N N 15 108.027 0.00 . 1 . . . . . 13 GLY N . 51565 1 47 . 1 . 1 14 14 LEU H H 1 7.943 0.00 . 1 . . . . . 14 LEU H . 51565 1 48 . 1 . 1 14 14 LEU CA C 13 54.912 0.07 . 1 . . . . . 14 LEU CA . 51565 1 49 . 1 . 1 14 14 LEU CB C 13 42.144 0.17 . 1 . . . . . 14 LEU CB . 51565 1 50 . 1 . 1 14 14 LEU N N 15 121.375 0.00 . 1 . . . . . 14 LEU N . 51565 1 51 . 1 . 1 15 15 SER H H 1 8.208 0.00 . 1 . . . . . 15 SER H . 51565 1 52 . 1 . 1 15 15 SER CA C 13 58.068 0.18 . 1 . . . . . 15 SER CA . 51565 1 53 . 1 . 1 15 15 SER CB C 13 63.527 0.13 . 1 . . . . . 15 SER CB . 51565 1 54 . 1 . 1 15 15 SER N N 15 116.518 0.00 . 1 . . . . . 15 SER N . 51565 1 55 . 1 . 1 16 16 GLU H H 1 8.306 0.00 . 1 . . . . . 16 GLU H . 51565 1 56 . 1 . 1 16 16 GLU CA C 13 56.275 0.10 . 1 . . . . . 16 GLU CA . 51565 1 57 . 1 . 1 16 16 GLU CB C 13 30.227 0.10 . 1 . . . . . 16 GLU CB . 51565 1 58 . 1 . 1 16 16 GLU N N 15 122.650 0.00 . 1 . . . . . 16 GLU N . 51565 1 59 . 1 . 1 17 17 THR H H 1 8.115 0.00 . 1 . . . . . 17 THR H . 51565 1 60 . 1 . 1 17 17 THR CA C 13 61.951 0.08 . 1 . . . . . 17 THR CA . 51565 1 61 . 1 . 1 17 17 THR CB C 13 69.603 0.02 . 1 . . . . . 17 THR CB . 51565 1 62 . 1 . 1 17 17 THR N N 15 116.302 0.00 . 1 . . . . . 17 THR N . 51565 1 63 . 1 . 1 18 18 VAL H H 1 8.203 0.00 . 1 . . . . . 18 VAL H . 51565 1 64 . 1 . 1 18 18 VAL CA C 13 62.027 0.08 . 1 . . . . . 18 VAL CA . 51565 1 65 . 1 . 1 18 18 VAL CB C 13 32.646 0.13 . 1 . . . . . 18 VAL CB . 51565 1 66 . 1 . 1 18 18 VAL N N 15 123.973 0.00 . 1 . . . . . 18 VAL N . 51565 1 67 . 1 . 1 19 19 THR H H 1 8.195 0.00 . 1 . . . . . 19 THR H . 51565 1 68 . 1 . 1 19 19 THR CA C 13 61.745 0.09 . 1 . . . . . 19 THR CA . 51565 1 69 . 1 . 1 19 19 THR CB C 13 69.545 0.07 . 1 . . . . . 19 THR CB . 51565 1 70 . 1 . 1 19 19 THR N N 15 119.265 0.00 . 1 . . . . . 19 THR N . 51565 1 71 . 1 . 1 20 20 GLU H H 1 8.363 0.00 . 1 . . . . . 20 GLU H . 51565 1 72 . 1 . 1 20 20 GLU CA C 13 56.349 0.03 . 1 . . . . . 20 GLU CA . 51565 1 73 . 1 . 1 20 20 GLU CB C 13 30.254 0.03 . 1 . . . . . 20 GLU CB . 51565 1 74 . 1 . 1 20 20 GLU N N 15 124.022 0.00 . 1 . . . . . 20 GLU N . 51565 1 75 . 1 . 1 21 21 THR H H 1 8.184 0.00 . 1 . . . . . 21 THR H . 51565 1 76 . 1 . 1 21 21 THR CA C 13 61.782 0.06 . 1 . . . . . 21 THR CA . 51565 1 77 . 1 . 1 21 21 THR CB C 13 69.487 0.00 . 1 . . . . . 21 THR CB . 51565 1 78 . 1 . 1 21 21 THR N N 15 116.125 0.00 . 1 . . . . . 21 THR N . 51565 1 79 . 1 . 1 22 22 THR H H 1 8.101 0.00 . 1 . . . . . 22 THR H . 51565 1 80 . 1 . 1 22 22 THR CA C 13 61.873 0.06 . 1 . . . . . 22 THR CA . 51565 1 81 . 1 . 1 22 22 THR CB C 13 69.639 0.01 . 1 . . . . . 22 THR CB . 51565 1 82 . 1 . 1 22 22 THR N N 15 117.948 0.00 . 1 . . . . . 22 THR N . 51565 1 83 . 1 . 1 23 23 VAL H H 1 8.171 0.00 . 1 . . . . . 23 VAL H . 51565 1 84 . 1 . 1 23 23 VAL CA C 13 62.017 0.08 . 1 . . . . . 23 VAL CA . 51565 1 85 . 1 . 1 23 23 VAL CB C 13 32.607 0.15 . 1 . . . . . 23 VAL CB . 51565 1 86 . 1 . 1 23 23 VAL N N 15 124.019 0.00 . 1 . . . . . 23 VAL N . 51565 1 87 . 1 . 1 24 24 THR H H 1 8.232 0.00 . 1 . . . . . 24 THR H . 51565 1 88 . 1 . 1 24 24 THR CA C 13 61.852 0.04 . 1 . . . . . 24 THR CA . 51565 1 89 . 1 . 1 24 24 THR CB C 13 69.462 0.12 . 1 . . . . . 24 THR CB . 51565 1 90 . 1 . 1 24 24 THR N N 15 120.279 0.00 . 1 . . . . . 24 THR N . 51565 1 91 . 1 . 1 25 25 VAL H H 1 8.137 0.00 . 1 . . . . . 25 VAL H . 51565 1 92 . 1 . 1 25 25 VAL CA C 13 61.980 0.03 . 1 . . . . . 25 VAL CA . 51565 1 93 . 1 . 1 25 25 VAL CB C 13 32.761 0.09 . 1 . . . . . 25 VAL CB . 51565 1 94 . 1 . 1 25 25 VAL N N 15 123.741 0.00 . 1 . . . . . 25 VAL N . 51565 1 95 . 1 . 1 26 26 THR H H 1 8.232 0.00 . 1 . . . . . 26 THR H . 51565 1 96 . 1 . 1 26 26 THR CA C 13 61.476 0.14 . 1 . . . . . 26 THR CA . 51565 1 97 . 1 . 1 26 26 THR CB C 13 69.486 0.04 . 1 . . . . . 26 THR CB . 51565 1 98 . 1 . 1 26 26 THR N N 15 118.951 0.00 . 1 . . . . . 26 THR N . 51565 1 99 . 1 . 1 27 27 THR H H 1 8.044 0.00 . 1 . . . . . 27 THR H . 51565 1 100 . 1 . 1 27 27 THR CA C 13 61.494 0.06 . 1 . . . . . 27 THR CA . 51565 1 101 . 1 . 1 27 27 THR CB C 13 69.532 0.12 . 1 . . . . . 27 THR CB . 51565 1 102 . 1 . 1 27 27 THR N N 15 116.698 0.00 . 1 . . . . . 27 THR N . 51565 1 103 . 1 . 1 28 28 GLU H H 1 8.312 0.00 . 1 . . . . . 28 GLU H . 51565 1 104 . 1 . 1 28 28 GLU CA C 13 54.300 0.02 . 1 . . . . . 28 GLU CA . 51565 1 105 . 1 . 1 28 28 GLU CB C 13 29.420 0.00 . 1 . . . . . 28 GLU CB . 51565 1 106 . 1 . 1 28 28 GLU N N 15 124.723 0.00 . 1 . . . . . 28 GLU N . 51565 1 107 . 1 . 1 29 29 PRO CA C 13 63.135 0.16 . 1 . . . . . 29 PRO CA . 51565 1 108 . 1 . 1 29 29 PRO CB C 13 31.956 0.08 . 1 . . . . . 29 PRO CB . 51565 1 109 . 1 . 1 30 30 GLU H H 1 8.431 0.00 . 1 . . . . . 30 GLU H . 51565 1 110 . 1 . 1 30 30 GLU CA C 13 56.706 0.11 . 1 . . . . . 30 GLU CA . 51565 1 111 . 1 . 1 30 30 GLU CB C 13 29.973 0.06 . 1 . . . . . 30 GLU CB . 51565 1 112 . 1 . 1 30 30 GLU N N 15 120.782 0.00 . 1 . . . . . 30 GLU N . 51565 1 113 . 1 . 1 31 31 ASN H H 1 8.316 0.00 . 1 . . . . . 31 ASN H . 51565 1 114 . 1 . 1 31 31 ASN CA C 13 52.934 0.25 . 1 . . . . . 31 ASN CA . 51565 1 115 . 1 . 1 31 31 ASN CB C 13 38.238 0.19 . 1 . . . . . 31 ASN CB . 51565 1 116 . 1 . 1 31 31 ASN N N 15 119.797 0.00 . 1 . . . . . 31 ASN N . 51565 1 117 . 1 . 1 32 32 ARG H H 1 8.244 0.00 . 1 . . . . . 32 ARG H . 51565 1 118 . 1 . 1 32 32 ARG CA C 13 56.538 0.05 . 1 . . . . . 32 ARG CA . 51565 1 119 . 1 . 1 32 32 ARG CB C 13 30.246 0.00 . 1 . . . . . 32 ARG CB . 51565 1 120 . 1 . 1 32 32 ARG N N 15 122.250 0.00 . 1 . . . . . 32 ARG N . 51565 1 121 . 1 . 1 33 33 SER H H 1 8.151 0.00 . 1 . . . . . 33 SER H . 51565 1 122 . 1 . 1 33 33 SER CA C 13 58.804 0.06 . 1 . . . . . 33 SER CA . 51565 1 123 . 1 . 1 33 33 SER CB C 13 63.078 0.13 . 1 . . . . . 33 SER CB . 51565 1 124 . 1 . 1 33 33 SER N N 15 115.835 0.00 . 1 . . . . . 33 SER N . 51565 1 125 . 1 . 1 34 34 LEU H H 1 8.002 0.00 . 1 . . . . . 34 LEU H . 51565 1 126 . 1 . 1 34 34 LEU CA C 13 55.337 0.16 . 1 . . . . . 34 LEU CA . 51565 1 127 . 1 . 1 34 34 LEU CB C 13 41.822 0.23 . 1 . . . . . 34 LEU CB . 51565 1 128 . 1 . 1 34 34 LEU N N 15 123.441 0.00 . 1 . . . . . 34 LEU N . 51565 1 129 . 1 . 1 35 35 THR H H 1 7.876 0.00 . 1 . . . . . 35 THR H . 51565 1 130 . 1 . 1 35 35 THR CA C 13 62.396 0.06 . 1 . . . . . 35 THR CA . 51565 1 131 . 1 . 1 35 35 THR CB C 13 69.425 0.03 . 1 . . . . . 35 THR CB . 51565 1 132 . 1 . 1 35 35 THR N N 15 114.599 0.00 . 1 . . . . . 35 THR N . 51565 1 133 . 1 . 1 36 36 ILE H H 1 7.885 0.00 . 1 . . . . . 36 ILE H . 51565 1 134 . 1 . 1 36 36 ILE CA C 13 61.575 0.18 . 1 . . . . . 36 ILE CA . 51565 1 135 . 1 . 1 36 36 ILE CB C 13 38.293 0.10 . 1 . . . . . 36 ILE CB . 51565 1 136 . 1 . 1 36 36 ILE N N 15 123.345 0.00 . 1 . . . . . 36 ILE N . 51565 1 137 . 1 . 1 37 37 LYS H H 1 8.114 0.00 . 1 . . . . . 37 LYS H . 51565 1 138 . 1 . 1 37 37 LYS CA C 13 56.451 0.15 . 1 . . . . . 37 LYS CA . 51565 1 139 . 1 . 1 37 37 LYS CB C 13 32.698 0.01 . 1 . . . . . 37 LYS CB . 51565 1 140 . 1 . 1 37 37 LYS N N 15 124.822 0.00 . 1 . . . . . 37 LYS N . 51565 1 141 . 1 . 1 38 38 LEU H H 1 8.008 0.00 . 1 . . . . . 38 LEU H . 51565 1 142 . 1 . 1 38 38 LEU CA C 13 54.958 0.12 . 1 . . . . . 38 LEU CA . 51565 1 143 . 1 . 1 38 38 LEU CB C 13 42.153 0.11 . 1 . . . . . 38 LEU CB . 51565 1 144 . 1 . 1 38 38 LEU N N 15 122.838 0.00 . 1 . . . . . 38 LEU N . 51565 1 145 . 1 . 1 39 39 ARG H H 1 8.086 0.00 . 1 . . . . . 39 ARG H . 51565 1 146 . 1 . 1 39 39 ARG CA C 13 55.718 0.18 . 1 . . . . . 39 ARG CA . 51565 1 147 . 1 . 1 39 39 ARG CB C 13 30.629 0.07 . 1 . . . . . 39 ARG CB . 51565 1 148 . 1 . 1 39 39 ARG N N 15 122.088 0.00 . 1 . . . . . 39 ARG N . 51565 1 149 . 1 . 1 40 40 LYS H H 1 8.146 0.00 . 1 . . . . . 40 LYS H . 51565 1 150 . 1 . 1 40 40 LYS CA C 13 54.197 0.07 . 1 . . . . . 40 LYS CA . 51565 1 151 . 1 . 1 40 40 LYS CB C 13 32.416 0.00 . 1 . . . . . 40 LYS CB . 51565 1 152 . 1 . 1 40 40 LYS N N 15 124.291 0.00 . 1 . . . . . 40 LYS N . 51565 1 153 . 1 . 1 41 41 ARG CA C 13 55.633 0.08 . 1 . . . . . 41 ARG CA . 51565 1 154 . 1 . 1 41 41 ARG CB C 13 31.253 0.00 . 1 . . . . . 41 ARG CB . 51565 1 155 . 1 . 1 42 42 LYS H H 1 8.323 0.00 . 1 . . . . . 42 LYS H . 51565 1 156 . 1 . 1 42 42 LYS CA C 13 55.823 0.04 . 1 . . . . . 42 LYS CA . 51565 1 157 . 1 . 1 42 42 LYS CB C 13 32.263 0.00 . 1 . . . . . 42 LYS CB . 51565 1 158 . 1 . 1 42 42 LYS N N 15 124.686 0.00 . 1 . . . . . 42 LYS N . 51565 1 159 . 1 . 1 43 43 PRO CA C 13 62.876 0.18 . 1 . . . . . 43 PRO CA . 51565 1 160 . 1 . 1 43 43 PRO CB C 13 31.858 0.03 . 1 . . . . . 43 PRO CB . 51565 1 161 . 1 . 1 44 44 GLU H H 1 8.394 0.00 . 1 . . . . . 44 GLU H . 51565 1 162 . 1 . 1 44 44 GLU CA C 13 56.099 0.03 . 1 . . . . . 44 GLU CA . 51565 1 163 . 1 . 1 44 44 GLU CB C 13 30.401 0.00 . 1 . . . . . 44 GLU CB . 51565 1 164 . 1 . 1 44 44 GLU N N 15 121.916 0.00 . 1 . . . . . 44 GLU N . 51565 1 165 . 1 . 1 45 45 LYS H H 1 8.221 0.00 . 1 . . . . . 45 LYS H . 51565 1 166 . 1 . 1 45 45 LYS CA C 13 55.884 0.11 . 1 . . . . . 45 LYS CA . 51565 1 167 . 1 . 1 45 45 LYS CB C 13 33.008 0.03 . 1 . . . . . 45 LYS CB . 51565 1 168 . 1 . 1 45 45 LYS N N 15 123.075 0.00 . 1 . . . . . 45 LYS N . 51565 1 169 . 1 . 1 46 46 LYS H H 1 8.253 0.00 . 1 . . . . . 46 LYS H . 51565 1 170 . 1 . 1 46 46 LYS CA C 13 56.073 0.05 . 1 . . . . . 46 LYS CA . 51565 1 171 . 1 . 1 46 46 LYS CB C 13 32.904 0.00 . 1 . . . . . 46 LYS CB . 51565 1 172 . 1 . 1 46 46 LYS N N 15 124.386 0.00 . 1 . . . . . 46 LYS N . 51565 1 173 . 1 . 1 47 47 VAL H H 1 8.131 0.00 . 1 . . . . . 47 VAL H . 51565 1 174 . 1 . 1 47 47 VAL CA C 13 62.035 0.09 . 1 . . . . . 47 VAL CA . 51565 1 175 . 1 . 1 47 47 VAL CB C 13 32.651 0.21 . 1 . . . . . 47 VAL CB . 51565 1 176 . 1 . 1 47 47 VAL N N 15 122.723 0.00 . 1 . . . . . 47 VAL N . 51565 1 177 . 1 . 1 48 48 GLU H H 1 8.282 0.00 . 1 . . . . . 48 GLU H . 51565 1 178 . 1 . 1 48 48 GLU CA C 13 55.986 0.05 . 1 . . . . . 48 GLU CA . 51565 1 179 . 1 . 1 48 48 GLU CB C 13 30.139 0.19 . 1 . . . . . 48 GLU CB . 51565 1 180 . 1 . 1 48 48 GLU N N 15 124.802 0.00 . 1 . . . . . 48 GLU N . 51565 1 181 . 1 . 1 49 49 TRP H H 1 8.147 0.00 . 1 . . . . . 49 TRP H . 51565 1 182 . 1 . 1 49 49 TRP CA C 13 57.231 0.15 . 1 . . . . . 49 TRP CA . 51565 1 183 . 1 . 1 49 49 TRP CB C 13 29.743 0.12 . 1 . . . . . 49 TRP CB . 51565 1 184 . 1 . 1 49 49 TRP N N 15 122.936 0.00 . 1 . . . . . 49 TRP N . 51565 1 185 . 1 . 1 50 50 THR H H 1 7.725 0.00 . 1 . . . . . 50 THR H . 51565 1 186 . 1 . 1 50 50 THR CA C 13 60.817 0.31 . 1 . . . . . 50 THR CA . 51565 1 187 . 1 . 1 50 50 THR CB C 13 70.147 0.03 . 1 . . . . . 50 THR CB . 51565 1 188 . 1 . 1 51 51 SER H H 1 8.000 0.00 . 1 . . . . . 51 SER H . 51565 1 189 . 1 . 1 51 51 SER CA C 13 58.278 0.04 . 1 . . . . . 51 SER CA . 51565 1 190 . 1 . 1 51 51 SER CB C 13 63.455 0.02 . 1 . . . . . 51 SER CB . 51565 1 191 . 1 . 1 51 51 SER N N 15 116.996 0.00 . 1 . . . . . 51 SER N . 51565 1 192 . 1 . 1 52 52 ASP H H 1 8.201 0.00 . 1 . . . . . 52 ASP H . 51565 1 193 . 1 . 1 52 52 ASP CA C 13 54.365 0.02 . 1 . . . . . 52 ASP CA . 51565 1 194 . 1 . 1 52 52 ASP CB C 13 40.904 0.00 . 1 . . . . . 52 ASP CB . 51565 1 195 . 1 . 1 52 52 ASP N N 15 122.095 0.00 . 1 . . . . . 52 ASP N . 51565 1 196 . 1 . 1 53 53 THR H H 1 7.892 0.00 . 1 . . . . . 53 THR H . 51565 1 197 . 1 . 1 53 53 THR CA C 13 61.901 0.00 . 1 . . . . . 53 THR CA . 51565 1 198 . 1 . 1 53 53 THR CB C 13 69.537 0.11 . 1 . . . . . 53 THR CB . 51565 1 199 . 1 . 1 53 53 THR N N 15 114.196 0.00 . 1 . . . . . 53 THR N . 51565 1 200 . 1 . 1 54 54 VAL H H 1 7.975 0.00 . 1 . . . . . 54 VAL H . 51565 1 201 . 1 . 1 54 54 VAL CA C 13 62.151 0.11 . 1 . . . . . 54 VAL CA . 51565 1 202 . 1 . 1 54 54 VAL CB C 13 32.543 0.03 . 1 . . . . . 54 VAL CB . 51565 1 203 . 1 . 1 54 54 VAL N N 15 122.471 0.00 . 1 . . . . . 54 VAL N . 51565 1 204 . 1 . 1 55 55 ASP H H 1 8.198 0.00 . 1 . . . . . 55 ASP H . 51565 1 205 . 1 . 1 55 55 ASP CA C 13 53.776 0.06 . 1 . . . . . 55 ASP CA . 51565 1 206 . 1 . 1 55 55 ASP CB C 13 40.753 0.15 . 1 . . . . . 55 ASP CB . 51565 1 207 . 1 . 1 55 55 ASP N N 15 123.477 0.00 . 1 . . . . . 55 ASP N . 51565 1 208 . 1 . 1 56 56 ASN H H 1 8.238 0.00 . 1 . . . . . 56 ASN H . 51565 1 209 . 1 . 1 56 56 ASN CA C 13 53.901 0.06 . 1 . . . . . 56 ASN CA . 51565 1 210 . 1 . 1 56 56 ASN CB C 13 38.662 0.11 . 1 . . . . . 56 ASN CB . 51565 1 211 . 1 . 1 56 56 ASN N N 15 119.518 0.00 . 1 . . . . . 56 ASN N . 51565 1 212 . 1 . 1 57 57 GLU H H 1 8.214 0.00 . 1 . . . . . 57 GLU H . 51565 1 213 . 1 . 1 57 57 GLU CA C 13 57.054 0.22 . 1 . . . . . 57 GLU CA . 51565 1 214 . 1 . 1 57 57 GLU CB C 13 29.630 0.00 . 1 . . . . . 57 GLU CB . 51565 1 215 . 1 . 1 57 57 GLU N N 15 119.590 0.00 . 1 . . . . . 57 GLU N . 51565 1 216 . 1 . 1 58 58 HIS H H 1 8.086 0.00 . 1 . . . . . 58 HIS H . 51565 1 217 . 1 . 1 58 58 HIS CA C 13 55.614 0.18 . 1 . . . . . 58 HIS CA . 51565 1 218 . 1 . 1 58 58 HIS CB C 13 28.499 0.07 . 1 . . . . . 58 HIS CB . 51565 1 219 . 1 . 1 58 58 HIS N N 15 117.443 0.00 . 1 . . . . . 58 HIS N . 51565 1 220 . 1 . 1 59 59 MET H H 1 8.100 0.00 . 1 . . . . . 59 MET H . 51565 1 221 . 1 . 1 59 59 MET CA C 13 55.784 0.11 . 1 . . . . . 59 MET CA . 51565 1 222 . 1 . 1 59 59 MET CB C 13 32.383 0.21 . 1 . . . . . 59 MET CB . 51565 1 223 . 1 . 1 59 59 MET N N 15 120.001 0.00 . 1 . . . . . 59 MET N . 51565 1 224 . 1 . 1 60 60 GLY H H 1 8.309 0.00 . 1 . . . . . 60 GLY H . 51565 1 225 . 1 . 1 60 60 GLY CA C 13 45.252 0.01 . 1 . . . . . 60 GLY CA . 51565 1 226 . 1 . 1 60 60 GLY N N 15 109.650 0.00 . 1 . . . . . 60 GLY N . 51565 1 227 . 1 . 1 61 61 ARG CB C 13 31.782 0.54 . 1 . . . . . 61 ARG CB . 51565 1 228 . 1 . 1 62 62 ARG H H 1 8.210 0.00 . 1 . . . . . 62 ARG H . 51565 1 229 . 1 . 1 62 62 ARG CA C 13 55.887 0.19 . 1 . . . . . 62 ARG CA . 51565 1 230 . 1 . 1 62 62 ARG CB C 13 30.538 0.08 . 1 . . . . . 62 ARG CB . 51565 1 231 . 1 . 1 62 62 ARG N N 15 123.031 0.00 . 1 . . . . . 62 ARG N . 51565 1 232 . 1 . 1 63 63 SER H H 1 8.223 0.00 . 1 . . . . . 63 SER H . 51565 1 233 . 1 . 1 63 63 SER CA C 13 58.108 0.01 . 1 . . . . . 63 SER CA . 51565 1 234 . 1 . 1 63 63 SER CB C 13 63.581 0.04 . 1 . . . . . 63 SER CB . 51565 1 235 . 1 . 1 63 63 SER N N 15 116.881 0.00 . 1 . . . . . 63 SER N . 51565 1 236 . 1 . 1 64 64 SER H H 1 8.273 0.00 . 1 . . . . . 64 SER H . 51565 1 237 . 1 . 1 64 64 SER CA C 13 58.255 0.05 . 1 . . . . . 64 SER CA . 51565 1 238 . 1 . 1 64 64 SER CB C 13 63.639 0.00 . 1 . . . . . 64 SER CB . 51565 1 239 . 1 . 1 64 64 SER N N 15 118.178 0.00 . 1 . . . . . 64 SER N . 51565 1 240 . 1 . 1 65 65 LYS CA C 13 56.281 0.08 . 1 . . . . . 65 LYS CA . 51565 1 241 . 1 . 1 65 65 LYS CB C 13 32.254 0.12 . 1 . . . . . 65 LYS CB . 51565 1 242 . 1 . 1 66 66 CYS H H 1 8.166 0.00 . 1 . . . . . 66 CYS H . 51565 1 243 . 1 . 1 66 66 CYS CA C 13 58.403 0.00 . 1 . . . . . 66 CYS CA . 51565 1 244 . 1 . 1 66 66 CYS CB C 13 27.884 0.00 . 1 . . . . . 66 CYS CB . 51565 1 245 . 1 . 1 66 66 CYS N N 15 119.994 0.00 . 1 . . . . . 66 CYS N . 51565 1 246 . 1 . 1 67 67 CYS CA C 13 58.125 0.29 . 1 . . . . . 67 CYS CA . 51565 1 247 . 1 . 1 67 67 CYS CB C 13 27.562 0.00 . 1 . . . . . 67 CYS CB . 51565 1 248 . 1 . 1 68 68 CYS H H 1 8.307 0.00 . 1 . . . . . 68 CYS H . 51565 1 249 . 1 . 1 68 68 CYS CA C 13 58.488 0.11 . 1 . . . . . 68 CYS CA . 51565 1 250 . 1 . 1 68 68 CYS CB C 13 27.806 0.15 . 1 . . . . . 68 CYS CB . 51565 1 251 . 1 . 1 68 68 CYS N N 15 121.742 0.00 . 1 . . . . . 68 CYS N . 51565 1 252 . 1 . 1 69 69 ILE H H 1 8.007 0.00 . 1 . . . . . 69 ILE H . 51565 1 253 . 1 . 1 69 69 ILE CA C 13 61.058 0.25 . 1 . . . . . 69 ILE CA . 51565 1 254 . 1 . 1 69 69 ILE CB C 13 38.532 0.06 . 1 . . . . . 69 ILE CB . 51565 1 255 . 1 . 1 69 69 ILE N N 15 123.025 0.00 . 1 . . . . . 69 ILE N . 51565 1 256 . 1 . 1 70 70 TYR H H 1 8.049 0.00 . 1 . . . . . 70 TYR H . 51565 1 257 . 1 . 1 70 70 TYR CA C 13 57.789 0.26 . 1 . . . . . 70 TYR CA . 51565 1 258 . 1 . 1 70 70 TYR CB C 13 38.637 0.21 . 1 . . . . . 70 TYR CB . 51565 1 259 . 1 . 1 70 70 TYR N N 15 124.194 0.00 . 1 . . . . . 70 TYR N . 51565 1 260 . 1 . 1 71 71 GLU H H 1 7.961 0.00 . 1 . . . . . 71 GLU H . 51565 1 261 . 1 . 1 71 71 GLU CA C 13 55.600 0.09 . 1 . . . . . 71 GLU CA . 51565 1 262 . 1 . 1 71 71 GLU CB C 13 30.666 0.00 . 1 . . . . . 71 GLU CB . 51565 1 263 . 1 . 1 71 71 GLU N N 15 123.547 0.00 . 1 . . . . . 71 GLU N . 51565 1 264 . 1 . 1 73 73 PRO CA C 13 62.955 0.05 . 1 . . . . . 73 PRO CA . 51565 1 265 . 1 . 1 73 73 PRO CB C 13 31.801 0.00 . 1 . . . . . 73 PRO CB . 51565 1 266 . 1 . 1 74 74 ARG H H 1 8.294 0.00 . 1 . . . . . 74 ARG H . 51565 1 267 . 1 . 1 74 74 ARG CA C 13 55.867 0.11 . 1 . . . . . 74 ARG CA . 51565 1 268 . 1 . 1 74 74 ARG CB C 13 30.726 0.07 . 1 . . . . . 74 ARG CB . 51565 1 269 . 1 . 1 74 74 ARG N N 15 122.118 0.00 . 1 . . . . . 74 ARG N . 51565 1 270 . 1 . 1 75 75 ALA H H 1 8.229 0.00 . 1 . . . . . 75 ALA H . 51565 1 271 . 1 . 1 75 75 ALA CA C 13 51.994 0.12 . 1 . . . . . 75 ALA CA . 51565 1 272 . 1 . 1 75 75 ALA CB C 13 19.086 0.14 . 1 . . . . . 75 ALA CB . 51565 1 273 . 1 . 1 75 75 ALA N N 15 125.605 0.00 . 1 . . . . . 75 ALA N . 51565 1 274 . 1 . 1 76 76 PHE H H 1 8.184 0.00 . 1 . . . . . 76 PHE H . 51565 1 275 . 1 . 1 76 76 PHE CA C 13 58.189 0.07 . 1 . . . . . 76 PHE CA . 51565 1 276 . 1 . 1 76 76 PHE CB C 13 39.278 0.13 . 1 . . . . . 76 PHE CB . 51565 1 277 . 1 . 1 76 76 PHE N N 15 120.050 0.00 . 1 . . . . . 76 PHE N . 51565 1 278 . 1 . 1 77 77 GLY H H 1 8.184 0.00 . 1 . . . . . 77 GLY H . 51565 1 279 . 1 . 1 77 77 GLY CA C 13 45.059 0.03 . 1 . . . . . 77 GLY CA . 51565 1 280 . 1 . 1 77 77 GLY N N 15 111.325 0.00 . 1 . . . . . 77 GLY N . 51565 1 281 . 1 . 1 78 78 GLU H H 1 7.996 0.00 . 1 . . . . . 78 GLU H . 51565 1 282 . 1 . 1 78 78 GLU CA C 13 56.252 0.07 . 1 . . . . . 78 GLU CA . 51565 1 283 . 1 . 1 78 78 GLU CB C 13 30.305 0.11 . 1 . . . . . 78 GLU CB . 51565 1 284 . 1 . 1 78 78 GLU N N 15 120.444 0.00 . 1 . . . . . 78 GLU N . 51565 1 285 . 1 . 1 79 79 SER H H 1 8.306 0.00 . 1 . . . . . 79 SER H . 51565 1 286 . 1 . 1 79 79 SER CA C 13 58.126 0.01 . 1 . . . . . 79 SER CA . 51565 1 287 . 1 . 1 79 79 SER CB C 13 63.584 0.06 . 1 . . . . . 79 SER CB . 51565 1 288 . 1 . 1 79 79 SER N N 15 116.901 0.00 . 1 . . . . . 79 SER N . 51565 1 289 . 1 . 1 80 80 SER H H 1 8.309 0.00 . 1 . . . . . 80 SER H . 51565 1 290 . 1 . 1 80 80 SER CA C 13 58.260 0.16 . 1 . . . . . 80 SER CA . 51565 1 291 . 1 . 1 80 80 SER CB C 13 63.562 0.12 . 1 . . . . . 80 SER CB . 51565 1 292 . 1 . 1 80 80 SER N N 15 117.928 0.00 . 1 . . . . . 80 SER N . 51565 1 293 . 1 . 1 81 81 THR H H 1 8.122 0.00 . 1 . . . . . 81 THR H . 51565 1 294 . 1 . 1 81 81 THR CA C 13 61.826 0.18 . 1 . . . . . 81 THR CA . 51565 1 295 . 1 . 1 81 81 THR CB C 13 69.516 0.06 . 1 . . . . . 81 THR CB . 51565 1 296 . 1 . 1 81 81 THR N N 15 115.440 0.00 . 1 . . . . . 81 THR N . 51565 1 297 . 1 . 1 82 82 GLU H H 1 8.228 0.00 . 1 . . . . . 82 GLU H . 51565 1 298 . 1 . 1 82 82 GLU CA C 13 56.354 0.15 . 1 . . . . . 82 GLU CA . 51565 1 299 . 1 . 1 82 82 GLU CB C 13 30.101 0.05 . 1 . . . . . 82 GLU CB . 51565 1 300 . 1 . 1 82 82 GLU N N 15 122.738 0.00 . 1 . . . . . 82 GLU N . 51565 1 301 . 1 . 1 83 83 SER H H 1 8.151 0.00 . 1 . . . . . 83 SER H . 51565 1 302 . 1 . 1 83 83 SER CA C 13 58.059 0.08 . 1 . . . . . 83 SER CA . 51565 1 303 . 1 . 1 83 83 SER CB C 13 63.928 0.13 . 1 . . . . . 83 SER CB . 51565 1 304 . 1 . 1 83 83 SER N N 15 116.694 0.00 . 1 . . . . . 83 SER N . 51565 1 305 . 1 . 1 84 84 ASP H H 1 7.884 0.00 . 1 . . . . . 84 ASP H . 51565 1 306 . 1 . 1 84 84 ASP CA C 13 55.822 0.04 . 1 . . . . . 84 ASP CA . 51565 1 307 . 1 . 1 84 84 ASP CB C 13 41.661 0.00 . 1 . . . . . 84 ASP CB . 51565 1 308 . 1 . 1 84 84 ASP N N 15 107.625 0.00 . 1 . . . . . 84 ASP N . 51565 1 stop_ save_