data_31187 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31187 _Entry.Title ; Solution NMR structure of the RiPP proteusin DprE2 from Desulfotomaculum sp. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-08 _Entry.Accession_date 2024-07-08 _Entry.Last_release_date 2026-01-16 _Entry.Original_release_date 2026-01-16 _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 NMR' _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 A. McShan A. C. . . 31187 2 V. Agarwal V. . . . 31187 3 F. Vidya F. N.U. . . 31187 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 31187 RiPP . 31187 'leader peptide' . 31187 proteusin . 31187 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31187 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 184 31187 '15N chemical shifts' 63 31187 '1H chemical shifts' 63 31187 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-01-18 . original BMRB . 31187 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9CJX 'BMRB Entry Tracking System' 31187 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31187 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR structure of the RiPP proteusin DprE2 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 A. McShan A. C. . . 31187 1 2 V. Agarwal V. . . . 31187 1 3 F. Vidya F. N.U. . . 31187 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31187 _Assembly.ID 1 _Assembly.Name 'RiPP proteusin DprE2' _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 unit_1 1 $entity_1 A A yes . . . . . . 31187 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31187 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MMNNWTEEEVQKVVAEIGKK AAADPAFRKLCLANPTGAVK EVSGKDLPQGLKVRFVENEG AHMTFVLPDPAGSGELGEED LNRVAGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11447.863 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID DprE2 common 31187 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 -20 MET . 31187 1 2 -19 GLY . 31187 1 3 -18 SER . 31187 1 4 -17 SER . 31187 1 5 -16 HIS . 31187 1 6 -15 HIS . 31187 1 7 -14 HIS . 31187 1 8 -13 HIS . 31187 1 9 -12 HIS . 31187 1 10 -11 HIS . 31187 1 11 -10 SER . 31187 1 12 -9 SER . 31187 1 13 -8 GLY . 31187 1 14 -7 LEU . 31187 1 15 -6 VAL . 31187 1 16 -5 PRO . 31187 1 17 -4 ARG . 31187 1 18 -3 GLY . 31187 1 19 -2 SER . 31187 1 20 -1 HIS . 31187 1 21 0 MET . 31187 1 22 1 MET . 31187 1 23 2 ASN . 31187 1 24 3 ASN . 31187 1 25 4 TRP . 31187 1 26 5 THR . 31187 1 27 6 GLU . 31187 1 28 7 GLU . 31187 1 29 8 GLU . 31187 1 30 9 VAL . 31187 1 31 10 GLN . 31187 1 32 11 LYS . 31187 1 33 12 VAL . 31187 1 34 13 VAL . 31187 1 35 14 ALA . 31187 1 36 15 GLU . 31187 1 37 16 ILE . 31187 1 38 17 GLY . 31187 1 39 18 LYS . 31187 1 40 19 LYS . 31187 1 41 20 ALA . 31187 1 42 21 ALA . 31187 1 43 22 ALA . 31187 1 44 23 ASP . 31187 1 45 24 PRO . 31187 1 46 25 ALA . 31187 1 47 26 PHE . 31187 1 48 27 ARG . 31187 1 49 28 LYS . 31187 1 50 29 LEU . 31187 1 51 30 CYS . 31187 1 52 31 LEU . 31187 1 53 32 ALA . 31187 1 54 33 ASN . 31187 1 55 34 PRO . 31187 1 56 35 THR . 31187 1 57 36 GLY . 31187 1 58 37 ALA . 31187 1 59 38 VAL . 31187 1 60 39 LYS . 31187 1 61 40 GLU . 31187 1 62 41 VAL . 31187 1 63 42 SER . 31187 1 64 43 GLY . 31187 1 65 44 LYS . 31187 1 66 45 ASP . 31187 1 67 46 LEU . 31187 1 68 47 PRO . 31187 1 69 48 GLN . 31187 1 70 49 GLY . 31187 1 71 50 LEU . 31187 1 72 51 LYS . 31187 1 73 52 VAL . 31187 1 74 53 ARG . 31187 1 75 54 PHE . 31187 1 76 55 VAL . 31187 1 77 56 GLU . 31187 1 78 57 ASN . 31187 1 79 58 GLU . 31187 1 80 59 GLY . 31187 1 81 60 ALA . 31187 1 82 61 HIS . 31187 1 83 62 MET . 31187 1 84 63 THR . 31187 1 85 64 PHE . 31187 1 86 65 VAL . 31187 1 87 66 LEU . 31187 1 88 67 PRO . 31187 1 89 68 ASP . 31187 1 90 69 PRO . 31187 1 91 70 ALA . 31187 1 92 71 GLY . 31187 1 93 72 SER . 31187 1 94 73 GLY . 31187 1 95 74 GLU . 31187 1 96 75 LEU . 31187 1 97 76 GLY . 31187 1 98 77 GLU . 31187 1 99 78 GLU . 31187 1 100 79 ASP . 31187 1 101 80 LEU . 31187 1 102 81 ASN . 31187 1 103 82 ARG . 31187 1 104 83 VAL . 31187 1 105 84 ALA . 31187 1 106 85 GLY . 31187 1 107 86 GLY . 31187 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 31187 1 . GLY 2 2 31187 1 . SER 3 3 31187 1 . SER 4 4 31187 1 . HIS 5 5 31187 1 . HIS 6 6 31187 1 . HIS 7 7 31187 1 . HIS 8 8 31187 1 . HIS 9 9 31187 1 . HIS 10 10 31187 1 . SER 11 11 31187 1 . SER 12 12 31187 1 . GLY 13 13 31187 1 . LEU 14 14 31187 1 . VAL 15 15 31187 1 . PRO 16 16 31187 1 . ARG 17 17 31187 1 . GLY 18 18 31187 1 . SER 19 19 31187 1 . HIS 20 20 31187 1 . MET 21 21 31187 1 . MET 22 22 31187 1 . ASN 23 23 31187 1 . ASN 24 24 31187 1 . TRP 25 25 31187 1 . THR 26 26 31187 1 . GLU 27 27 31187 1 . GLU 28 28 31187 1 . GLU 29 29 31187 1 . VAL 30 30 31187 1 . GLN 31 31 31187 1 . LYS 32 32 31187 1 . VAL 33 33 31187 1 . VAL 34 34 31187 1 . ALA 35 35 31187 1 . GLU 36 36 31187 1 . ILE 37 37 31187 1 . GLY 38 38 31187 1 . LYS 39 39 31187 1 . LYS 40 40 31187 1 . ALA 41 41 31187 1 . ALA 42 42 31187 1 . ALA 43 43 31187 1 . ASP 44 44 31187 1 . PRO 45 45 31187 1 . ALA 46 46 31187 1 . PHE 47 47 31187 1 . ARG 48 48 31187 1 . LYS 49 49 31187 1 . LEU 50 50 31187 1 . CYS 51 51 31187 1 . LEU 52 52 31187 1 . ALA 53 53 31187 1 . ASN 54 54 31187 1 . PRO 55 55 31187 1 . THR 56 56 31187 1 . GLY 57 57 31187 1 . ALA 58 58 31187 1 . VAL 59 59 31187 1 . LYS 60 60 31187 1 . GLU 61 61 31187 1 . VAL 62 62 31187 1 . SER 63 63 31187 1 . GLY 64 64 31187 1 . LYS 65 65 31187 1 . ASP 66 66 31187 1 . LEU 67 67 31187 1 . PRO 68 68 31187 1 . GLN 69 69 31187 1 . GLY 70 70 31187 1 . LEU 71 71 31187 1 . LYS 72 72 31187 1 . VAL 73 73 31187 1 . ARG 74 74 31187 1 . PHE 75 75 31187 1 . VAL 76 76 31187 1 . GLU 77 77 31187 1 . ASN 78 78 31187 1 . GLU 79 79 31187 1 . GLY 80 80 31187 1 . ALA 81 81 31187 1 . HIS 82 82 31187 1 . MET 83 83 31187 1 . THR 84 84 31187 1 . PHE 85 85 31187 1 . VAL 86 86 31187 1 . LEU 87 87 31187 1 . PRO 88 88 31187 1 . ASP 89 89 31187 1 . PRO 90 90 31187 1 . ALA 91 91 31187 1 . GLY 92 92 31187 1 . SER 93 93 31187 1 . GLY 94 94 31187 1 . GLU 95 95 31187 1 . LEU 96 96 31187 1 . GLY 97 97 31187 1 . GLU 98 98 31187 1 . GLU 99 99 31187 1 . ASP 100 100 31187 1 . LEU 101 101 31187 1 . ASN 102 102 31187 1 . ARG 103 103 31187 1 . VAL 104 104 31187 1 . ALA 105 105 31187 1 . GLY 106 106 31187 1 . GLY 107 107 31187 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 31187 _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 . 41211 organism . 'Desulfotomaculum sp.' 'Desulfotomaculum sp.' . . Bacteria . Desulfotomaculum sp. . . . . . . . . . . . DEF36_00885 . 31187 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 31187 _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 BL21(DE3)' . . 469008 . . . . . . . . . . . . 31187 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31187 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '192 uM [U-13C; U-15N] DprE2, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DprE2 '[U-13C; U-15N]' . . 1 $entity_1 . . 192 . . uM . . . . 31187 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 31187 _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' 100 . mM 31187 1 pH 7 . pH 31187 1 pressure 1 . atm 31187 1 temperature 298 . K 31187 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31187 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31187 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31187 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31187 _Software.ID 2 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 31187 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31187 2 'structure calculation' . 31187 2 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 31187 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 31187 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 800 . . . 31187 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 31187 _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 HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31187 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31187 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31187 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31187 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31187 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 31187 _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 0.000 internal indirect 0.251449530 . . . . . 31187 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31187 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31187 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 31187 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 31187 1 2 '3D HNCACB' . . . 31187 1 3 '3D HNCO' . . . 31187 1 4 '3D CBCA(CO)NH' . . . 31187 1 5 '3D 1H-15N NOESY' . . . 31187 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 25 25 TRP C C 13 176.332 0.00 . . . . . . A 4 TRP C . 31187 1 2 . 1 . 1 26 26 THR H H 1 8.050 0.00 . . . . . . A 5 THR H . 31187 1 3 . 1 . 1 26 26 THR C C 13 175.408 0.00 . . . . . . A 5 THR C . 31187 1 4 . 1 . 1 26 26 THR CA C 13 60.043 0.00 . . . . . . A 5 THR CA . 31187 1 5 . 1 . 1 26 26 THR CB C 13 71.669 0.00 . . . . . . A 5 THR CB . 31187 1 6 . 1 . 1 26 26 THR N N 15 111.127 0.04 . . . . . . A 5 THR N . 31187 1 7 . 1 . 1 27 27 GLU H H 1 9.142 0.00 . . . . . . A 6 GLU H . 31187 1 8 . 1 . 1 27 27 GLU C C 13 178.941 0.00 . . . . . . A 6 GLU C . 31187 1 9 . 1 . 1 27 27 GLU CA C 13 60.346 0.00 . . . . . . A 6 GLU CA . 31187 1 10 . 1 . 1 27 27 GLU CB C 13 29.294 0.00 . . . . . . A 6 GLU CB . 31187 1 11 . 1 . 1 27 27 GLU N N 15 122.118 0.03 . . . . . . A 6 GLU N . 31187 1 12 . 1 . 1 28 28 GLU H H 1 8.785 0.00 . . . . . . A 7 GLU H . 31187 1 13 . 1 . 1 28 28 GLU CA C 13 59.893 0.00 . . . . . . A 7 GLU CA . 31187 1 14 . 1 . 1 28 28 GLU CB C 13 29.248 0.00 . . . . . . A 7 GLU CB . 31187 1 15 . 1 . 1 28 28 GLU N N 15 118.751 0.04 . . . . . . A 7 GLU N . 31187 1 16 . 1 . 1 30 30 VAL C C 13 176.748 0.00 . . . . . . A 9 VAL C . 31187 1 17 . 1 . 1 31 31 GLN H H 1 8.611 0.00 . . . . . . A 10 GLN H . 31187 1 18 . 1 . 1 31 31 GLN CA C 13 57.935 0.00 . . . . . . A 10 GLN CA . 31187 1 19 . 1 . 1 31 31 GLN CB C 13 28.396 0.00 . . . . . . A 10 GLN CB . 31187 1 20 . 1 . 1 31 31 GLN N N 15 122.852 0.04 . . . . . . A 10 GLN N . 31187 1 21 . 1 . 1 34 34 VAL H H 1 7.557 0.00 . . . . . . A 13 VAL H . 31187 1 22 . 1 . 1 34 34 VAL C C 13 179.572 0.00 . . . . . . A 13 VAL C . 31187 1 23 . 1 . 1 34 34 VAL N N 15 113.425 0.00 . . . . . . A 13 VAL N . 31187 1 24 . 1 . 1 35 35 ALA H H 1 8.002 0.00 . . . . . . A 14 ALA H . 31187 1 25 . 1 . 1 35 35 ALA C C 13 180.923 0.00 . . . . . . A 14 ALA C . 31187 1 26 . 1 . 1 35 35 ALA CA C 13 55.093 0.00 . . . . . . A 14 ALA CA . 31187 1 27 . 1 . 1 35 35 ALA CB C 13 18.018 0.00 . . . . . . A 14 ALA CB . 31187 1 28 . 1 . 1 35 35 ALA N N 15 121.400 0.04 . . . . . . A 14 ALA N . 31187 1 29 . 1 . 1 36 36 GLU H H 1 7.768 0.01 . . . . . . A 15 GLU H . 31187 1 30 . 1 . 1 36 36 GLU C C 13 179.777 0.00 . . . . . . A 15 GLU C . 31187 1 31 . 1 . 1 36 36 GLU CA C 13 59.244 0.00 . . . . . . A 15 GLU CA . 31187 1 32 . 1 . 1 36 36 GLU CB C 13 29.200 0.00 . . . . . . A 15 GLU CB . 31187 1 33 . 1 . 1 36 36 GLU N N 15 119.699 0.06 . . . . . . A 15 GLU N . 31187 1 34 . 1 . 1 37 37 ILE H H 1 8.812 0.00 . . . . . . A 16 ILE H . 31187 1 35 . 1 . 1 37 37 ILE C C 13 177.759 0.00 . . . . . . A 16 ILE C . 31187 1 36 . 1 . 1 37 37 ILE CA C 13 65.840 0.00 . . . . . . A 16 ILE CA . 31187 1 37 . 1 . 1 37 37 ILE CB C 13 37.402 0.00 . . . . . . A 16 ILE CB . 31187 1 38 . 1 . 1 37 37 ILE N N 15 121.954 0.06 . . . . . . A 16 ILE N . 31187 1 39 . 1 . 1 38 38 GLY H H 1 8.462 0.00 . . . . . . A 17 GLY H . 31187 1 40 . 1 . 1 38 38 GLY C C 13 175.190 0.00 . . . . . . A 17 GLY C . 31187 1 41 . 1 . 1 38 38 GLY CA C 13 47.983 0.00 . . . . . . A 17 GLY CA . 31187 1 42 . 1 . 1 38 38 GLY N N 15 106.702 0.02 . . . . . . A 17 GLY N . 31187 1 43 . 1 . 1 39 39 LYS H H 1 7.501 0.00 . . . . . . A 18 LYS H . 31187 1 44 . 1 . 1 39 39 LYS CA C 13 59.464 0.00 . . . . . . A 18 LYS CA . 31187 1 45 . 1 . 1 39 39 LYS CB C 13 32.660 0.00 . . . . . . A 18 LYS CB . 31187 1 46 . 1 . 1 39 39 LYS N N 15 120.140 0.02 . . . . . . A 18 LYS N . 31187 1 47 . 1 . 1 40 40 LYS C C 13 178.882 0.00 . . . . . . A 19 LYS C . 31187 1 48 . 1 . 1 41 41 ALA H H 1 9.272 0.00 . . . . . . A 20 ALA H . 31187 1 49 . 1 . 1 41 41 ALA C C 13 179.730 0.00 . . . . . . A 20 ALA C . 31187 1 50 . 1 . 1 41 41 ALA CA C 13 54.485 0.00 . . . . . . A 20 ALA CA . 31187 1 51 . 1 . 1 41 41 ALA CB C 13 19.454 0.00 . . . . . . A 20 ALA CB . 31187 1 52 . 1 . 1 41 41 ALA N N 15 119.348 0.04 . . . . . . A 20 ALA N . 31187 1 53 . 1 . 1 42 42 ALA H H 1 7.856 0.00 . . . . . . A 21 ALA H . 31187 1 54 . 1 . 1 42 42 ALA C C 13 177.437 0.00 . . . . . . A 21 ALA C . 31187 1 55 . 1 . 1 42 42 ALA CA C 13 54.247 0.00 . . . . . . A 21 ALA CA . 31187 1 56 . 1 . 1 42 42 ALA CB C 13 18.406 0.00 . . . . . . A 21 ALA CB . 31187 1 57 . 1 . 1 42 42 ALA N N 15 120.719 0.04 . . . . . . A 21 ALA N . 31187 1 58 . 1 . 1 43 43 ALA H H 1 7.092 0.00 . . . . . . A 22 ALA H . 31187 1 59 . 1 . 1 43 43 ALA CA C 13 52.670 0.00 . . . . . . A 22 ALA CA . 31187 1 60 . 1 . 1 43 43 ALA CB C 13 20.981 0.00 . . . . . . A 22 ALA CB . 31187 1 61 . 1 . 1 43 43 ALA N N 15 118.420 0.04 . . . . . . A 22 ALA N . 31187 1 62 . 1 . 1 45 45 PRO C C 13 177.085 0.00 . . . . . . A 24 PRO C . 31187 1 63 . 1 . 1 45 45 PRO CA C 13 63.730 0.00 . . . . . . A 24 PRO CA . 31187 1 64 . 1 . 1 45 45 PRO CB C 13 32.065 0.00 . . . . . . A 24 PRO CB . 31187 1 65 . 1 . 1 46 46 ALA H H 1 8.421 0.00 . . . . . . A 25 ALA H . 31187 1 66 . 1 . 1 46 46 ALA CA C 13 52.758 0.00 . . . . . . A 25 ALA CA . 31187 1 67 . 1 . 1 46 46 ALA CB C 13 19.056 0.00 . . . . . . A 25 ALA CB . 31187 1 68 . 1 . 1 46 46 ALA N N 15 123.082 0.05 . . . . . . A 25 ALA N . 31187 1 69 . 1 . 1 47 47 PHE C C 13 177.568 0.00 . . . . . . A 26 PHE C . 31187 1 70 . 1 . 1 48 48 ARG H H 1 8.716 0.00 . . . . . . A 27 ARG H . 31187 1 71 . 1 . 1 48 48 ARG C C 13 177.379 0.00 . . . . . . A 27 ARG C . 31187 1 72 . 1 . 1 48 48 ARG CA C 13 60.829 0.00 . . . . . . A 27 ARG CA . 31187 1 73 . 1 . 1 48 48 ARG CB C 13 30.283 0.00 . . . . . . A 27 ARG CB . 31187 1 74 . 1 . 1 48 48 ARG N N 15 121.229 0.06 . . . . . . A 27 ARG N . 31187 1 75 . 1 . 1 49 49 LYS H H 1 7.434 0.00 . . . . . . A 28 LYS H . 31187 1 76 . 1 . 1 49 49 LYS C C 13 179.329 0.00 . . . . . . A 28 LYS C . 31187 1 77 . 1 . 1 49 49 LYS CA C 13 59.779 0.00 . . . . . . A 28 LYS CA . 31187 1 78 . 1 . 1 49 49 LYS CB C 13 32.297 0.00 . . . . . . A 28 LYS CB . 31187 1 79 . 1 . 1 49 49 LYS N N 15 115.347 0.05 . . . . . . A 28 LYS N . 31187 1 80 . 1 . 1 50 50 LEU H H 1 7.322 0.00 . . . . . . A 29 LEU H . 31187 1 81 . 1 . 1 50 50 LEU C C 13 178.119 0.00 . . . . . . A 29 LEU C . 31187 1 82 . 1 . 1 50 50 LEU CA C 13 58.322 0.00 . . . . . . A 29 LEU CA . 31187 1 83 . 1 . 1 50 50 LEU CB C 13 41.270 0.00 . . . . . . A 29 LEU CB . 31187 1 84 . 1 . 1 50 50 LEU N N 15 122.016 0.04 . . . . . . A 29 LEU N . 31187 1 85 . 1 . 1 51 51 CYS H H 1 7.820 0.00 . . . . . . A 30 CYS H . 31187 1 86 . 1 . 1 51 51 CYS C C 13 175.617 0.00 . . . . . . A 30 CYS C . 31187 1 87 . 1 . 1 51 51 CYS CA C 13 63.238 0.00 . . . . . . A 30 CYS CA . 31187 1 88 . 1 . 1 51 51 CYS CB C 13 26.820 0.00 . . . . . . A 30 CYS CB . 31187 1 89 . 1 . 1 51 51 CYS N N 15 115.399 0.06 . . . . . . A 30 CYS N . 31187 1 90 . 1 . 1 52 52 LEU H H 1 7.143 0.00 . . . . . . A 31 LEU H . 31187 1 91 . 1 . 1 52 52 LEU C C 13 178.100 0.00 . . . . . . A 31 LEU C . 31187 1 92 . 1 . 1 52 52 LEU CA C 13 56.942 0.00 . . . . . . A 31 LEU CA . 31187 1 93 . 1 . 1 52 52 LEU CB C 13 41.815 0.00 . . . . . . A 31 LEU CB . 31187 1 94 . 1 . 1 52 52 LEU N N 15 115.994 0.04 . . . . . . A 31 LEU N . 31187 1 95 . 1 . 1 53 53 ALA H H 1 7.668 0.00 . . . . . . A 32 ALA H . 31187 1 96 . 1 . 1 53 53 ALA C C 13 178.480 0.00 . . . . . . A 32 ALA C . 31187 1 97 . 1 . 1 53 53 ALA CA C 13 53.443 0.00 . . . . . . A 32 ALA CA . 31187 1 98 . 1 . 1 53 53 ALA CB C 13 20.462 0.00 . . . . . . A 32 ALA CB . 31187 1 99 . 1 . 1 53 53 ALA N N 15 119.739 0.04 . . . . . . A 32 ALA N . 31187 1 100 . 1 . 1 54 54 ASN H H 1 8.977 0.00 . . . . . . A 33 ASN H . 31187 1 101 . 1 . 1 54 54 ASN CA C 13 50.569 0.00 . . . . . . A 33 ASN CA . 31187 1 102 . 1 . 1 54 54 ASN CB C 13 37.605 0.00 . . . . . . A 33 ASN CB . 31187 1 103 . 1 . 1 54 54 ASN N N 15 114.942 0.05 . . . . . . A 33 ASN N . 31187 1 104 . 1 . 1 55 55 PRO C C 13 178.969 0.00 . . . . . . A 34 PRO C . 31187 1 105 . 1 . 1 55 55 PRO CA C 13 65.721 0.00 . . . . . . A 34 PRO CA . 31187 1 106 . 1 . 1 55 55 PRO CB C 13 34.296 0.00 . . . . . . A 34 PRO CB . 31187 1 107 . 1 . 1 56 56 THR H H 1 8.139 0.00 . . . . . . A 35 THR H . 31187 1 108 . 1 . 1 56 56 THR C C 13 177.438 0.00 . . . . . . A 35 THR C . 31187 1 109 . 1 . 1 56 56 THR CA C 13 66.612 0.00 . . . . . . A 35 THR CA . 31187 1 110 . 1 . 1 56 56 THR CB C 13 68.288 0.00 . . . . . . A 35 THR CB . 31187 1 111 . 1 . 1 56 56 THR N N 15 110.648 0.04 . . . . . . A 35 THR N . 31187 1 112 . 1 . 1 57 57 GLY H H 1 7.671 0.00 . . . . . . A 36 GLY H . 31187 1 113 . 1 . 1 57 57 GLY C C 13 176.471 0.00 . . . . . . A 36 GLY C . 31187 1 114 . 1 . 1 57 57 GLY CA C 13 47.265 0.00 . . . . . . A 36 GLY CA . 31187 1 115 . 1 . 1 57 57 GLY N N 15 112.074 0.05 . . . . . . A 36 GLY N . 31187 1 116 . 1 . 1 58 58 ALA H H 1 8.167 0.00 . . . . . . A 37 ALA H . 31187 1 117 . 1 . 1 58 58 ALA C C 13 180.694 0.00 . . . . . . A 37 ALA C . 31187 1 118 . 1 . 1 58 58 ALA CA C 13 55.717 0.00 . . . . . . A 37 ALA CA . 31187 1 119 . 1 . 1 58 58 ALA CB C 13 19.614 0.00 . . . . . . A 37 ALA CB . 31187 1 120 . 1 . 1 58 58 ALA N N 15 126.098 0.03 . . . . . . A 37 ALA N . 31187 1 121 . 1 . 1 59 59 VAL H H 1 7.938 0.01 . . . . . . A 38 VAL H . 31187 1 122 . 1 . 1 59 59 VAL CA C 13 60.859 0.00 . . . . . . A 38 VAL CA . 31187 1 123 . 1 . 1 59 59 VAL CB C 13 33.097 0.00 . . . . . . A 38 VAL CB . 31187 1 124 . 1 . 1 59 59 VAL N N 15 122.907 0.03 . . . . . . A 38 VAL N . 31187 1 125 . 1 . 1 61 61 GLU C C 13 178.346 0.00 . . . . . . A 40 GLU C . 31187 1 126 . 1 . 1 62 62 VAL H H 1 7.561 0.00 . . . . . . A 41 VAL H . 31187 1 127 . 1 . 1 62 62 VAL C C 13 177.109 0.00 . . . . . . A 41 VAL C . 31187 1 128 . 1 . 1 62 62 VAL CA C 13 64.549 0.00 . . . . . . A 41 VAL CA . 31187 1 129 . 1 . 1 62 62 VAL CB C 13 32.692 0.00 . . . . . . A 41 VAL CB . 31187 1 130 . 1 . 1 62 62 VAL N N 15 113.335 0.05 . . . . . . A 41 VAL N . 31187 1 131 . 1 . 1 63 63 SER H H 1 8.576 0.01 . . . . . . A 42 SER H . 31187 1 132 . 1 . 1 63 63 SER C C 13 175.712 0.00 . . . . . . A 42 SER C . 31187 1 133 . 1 . 1 63 63 SER CA C 13 59.723 0.00 . . . . . . A 42 SER CA . 31187 1 134 . 1 . 1 63 63 SER CB C 13 67.385 0.00 . . . . . . A 42 SER CB . 31187 1 135 . 1 . 1 63 63 SER N N 15 113.811 0.06 . . . . . . A 42 SER N . 31187 1 136 . 1 . 1 64 64 GLY H H 1 8.462 0.00 . . . . . . A 43 GLY H . 31187 1 137 . 1 . 1 64 64 GLY CA C 13 46.004 0.00 . . . . . . A 43 GLY CA . 31187 1 138 . 1 . 1 64 64 GLY N N 15 112.874 0.04 . . . . . . A 43 GLY N . 31187 1 139 . 1 . 1 66 66 ASP H H 1 8.472 0.00 . . . . . . A 45 ASP H . 31187 1 140 . 1 . 1 66 66 ASP C C 13 177.783 0.00 . . . . . . A 45 ASP C . 31187 1 141 . 1 . 1 66 66 ASP CA C 13 54.042 0.00 . . . . . . A 45 ASP CA . 31187 1 142 . 1 . 1 66 66 ASP CB C 13 38.575 0.00 . . . . . . A 45 ASP CB . 31187 1 143 . 1 . 1 66 66 ASP N N 15 119.233 0.03 . . . . . . A 45 ASP N . 31187 1 144 . 1 . 1 67 67 LEU H H 1 8.536 0.00 . . . . . . A 46 LEU H . 31187 1 145 . 1 . 1 67 67 LEU CA C 13 53.763 0.00 . . . . . . A 46 LEU CA . 31187 1 146 . 1 . 1 67 67 LEU CB C 13 41.461 0.00 . . . . . . A 46 LEU CB . 31187 1 147 . 1 . 1 67 67 LEU N N 15 123.811 0.04 . . . . . . A 46 LEU N . 31187 1 148 . 1 . 1 68 68 PRO C C 13 176.834 0.00 . . . . . . A 47 PRO C . 31187 1 149 . 1 . 1 68 68 PRO CA C 13 63.204 0.00 . . . . . . A 47 PRO CA . 31187 1 150 . 1 . 1 68 68 PRO CB C 13 32.110 0.00 . . . . . . A 47 PRO CB . 31187 1 151 . 1 . 1 69 69 GLN H H 1 8.494 0.00 . . . . . . A 48 GLN H . 31187 1 152 . 1 . 1 69 69 GLN C C 13 177.041 0.00 . . . . . . A 48 GLN C . 31187 1 153 . 1 . 1 69 69 GLN CA C 13 56.452 0.00 . . . . . . A 48 GLN CA . 31187 1 154 . 1 . 1 69 69 GLN CB C 13 30.818 0.00 . . . . . . A 48 GLN CB . 31187 1 155 . 1 . 1 69 69 GLN N N 15 121.830 0.04 . . . . . . A 48 GLN N . 31187 1 156 . 1 . 1 70 70 GLY H H 1 8.544 0.00 . . . . . . A 49 GLY H . 31187 1 157 . 1 . 1 70 70 GLY C C 13 173.281 0.00 . . . . . . A 49 GLY C . 31187 1 158 . 1 . 1 70 70 GLY CA C 13 45.324 0.00 . . . . . . A 49 GLY CA . 31187 1 159 . 1 . 1 70 70 GLY N N 15 110.362 0.04 . . . . . . A 49 GLY N . 31187 1 160 . 1 . 1 71 71 LEU H H 1 7.385 0.00 . . . . . . A 50 LEU H . 31187 1 161 . 1 . 1 71 71 LEU CA C 13 54.626 0.00 . . . . . . A 50 LEU CA . 31187 1 162 . 1 . 1 71 71 LEU CB C 13 42.929 0.00 . . . . . . A 50 LEU CB . 31187 1 163 . 1 . 1 71 71 LEU N N 15 122.456 0.04 . . . . . . A 50 LEU N . 31187 1 164 . 1 . 1 72 72 LYS C C 13 179.862 0.00 . . . . . . A 51 LYS C . 31187 1 165 . 1 . 1 73 73 VAL H H 1 8.216 0.00 . . . . . . A 52 VAL H . 31187 1 166 . 1 . 1 73 73 VAL C C 13 174.091 0.00 . . . . . . A 52 VAL C . 31187 1 167 . 1 . 1 73 73 VAL CA C 13 58.976 0.00 . . . . . . A 52 VAL CA . 31187 1 168 . 1 . 1 73 73 VAL CB C 13 32.236 0.00 . . . . . . A 52 VAL CB . 31187 1 169 . 1 . 1 73 73 VAL N N 15 124.557 0.05 . . . . . . A 52 VAL N . 31187 1 170 . 1 . 1 74 74 ARG H H 1 8.854 0.00 . . . . . . A 53 ARG H . 31187 1 171 . 1 . 1 74 74 ARG C C 13 176.185 0.00 . . . . . . A 53 ARG C . 31187 1 172 . 1 . 1 74 74 ARG CA C 13 55.237 0.00 . . . . . . A 53 ARG CA . 31187 1 173 . 1 . 1 74 74 ARG CB C 13 32.714 0.00 . . . . . . A 53 ARG CB . 31187 1 174 . 1 . 1 74 74 ARG N N 15 118.231 0.05 . . . . . . A 53 ARG N . 31187 1 175 . 1 . 1 75 75 PHE H H 1 9.062 0.00 . . . . . . A 54 PHE H . 31187 1 176 . 1 . 1 75 75 PHE C C 13 173.957 0.00 . . . . . . A 54 PHE C . 31187 1 177 . 1 . 1 75 75 PHE CA C 13 55.190 0.00 . . . . . . A 54 PHE CA . 31187 1 178 . 1 . 1 75 75 PHE CB C 13 38.818 0.00 . . . . . . A 54 PHE CB . 31187 1 179 . 1 . 1 75 75 PHE N N 15 118.614 0.05 . . . . . . A 54 PHE N . 31187 1 180 . 1 . 1 76 76 VAL C C 13 173.242 0.00 . . . . . . A 55 VAL C . 31187 1 181 . 1 . 1 77 77 GLU H H 1 8.436 0.01 . . . . . . A 56 GLU H . 31187 1 182 . 1 . 1 77 77 GLU C C 13 174.160 0.00 . . . . . . A 56 GLU C . 31187 1 183 . 1 . 1 77 77 GLU CA C 13 55.090 0.00 . . . . . . A 56 GLU CA . 31187 1 184 . 1 . 1 77 77 GLU CB C 13 35.766 0.00 . . . . . . A 56 GLU CB . 31187 1 185 . 1 . 1 77 77 GLU N N 15 121.126 0.04 . . . . . . A 56 GLU N . 31187 1 186 . 1 . 1 78 78 ASN H H 1 8.222 0.00 . . . . . . A 57 ASN H . 31187 1 187 . 1 . 1 78 78 ASN CA C 13 53.898 0.00 . . . . . . A 57 ASN CA . 31187 1 188 . 1 . 1 78 78 ASN CB C 13 42.306 0.00 . . . . . . A 57 ASN CB . 31187 1 189 . 1 . 1 78 78 ASN N N 15 118.620 0.05 . . . . . . A 57 ASN N . 31187 1 190 . 1 . 1 79 79 GLU H H 1 8.470 0.00 . . . . . . A 58 GLU H . 31187 1 191 . 1 . 1 79 79 GLU C C 13 175.915 0.00 . . . . . . A 58 GLU C . 31187 1 192 . 1 . 1 79 79 GLU N N 15 119.284 0.00 . . . . . . A 58 GLU N . 31187 1 193 . 1 . 1 80 80 GLY H H 1 7.998 0.03 . . . . . . A 59 GLY H . 31187 1 194 . 1 . 1 80 80 GLY CA C 13 46.128 0.00 . . . . . . A 59 GLY CA . 31187 1 195 . 1 . 1 80 80 GLY N N 15 116.388 0.15 . . . . . . A 59 GLY N . 31187 1 196 . 1 . 1 81 81 ALA C C 13 177.496 0.00 . . . . . . A 60 ALA C . 31187 1 197 . 1 . 1 82 82 HIS H H 1 8.130 0.00 . . . . . . A 61 HIS H . 31187 1 198 . 1 . 1 82 82 HIS C C 13 178.509 0.00 . . . . . . A 61 HIS C . 31187 1 199 . 1 . 1 82 82 HIS CA C 13 59.243 0.00 . . . . . . A 61 HIS CA . 31187 1 200 . 1 . 1 82 82 HIS CB C 13 31.626 0.00 . . . . . . A 61 HIS CB . 31187 1 201 . 1 . 1 82 82 HIS N N 15 116.552 0.03 . . . . . . A 61 HIS N . 31187 1 202 . 1 . 1 83 83 MET H H 1 7.942 0.00 . . . . . . A 62 MET H . 31187 1 203 . 1 . 1 83 83 MET C C 13 172.970 0.00 . . . . . . A 62 MET C . 31187 1 204 . 1 . 1 83 83 MET CA C 13 55.263 0.00 . . . . . . A 62 MET CA . 31187 1 205 . 1 . 1 83 83 MET CB C 13 31.571 0.00 . . . . . . A 62 MET CB . 31187 1 206 . 1 . 1 83 83 MET N N 15 123.664 0.07 . . . . . . A 62 MET N . 31187 1 207 . 1 . 1 84 84 THR H H 1 7.738 0.00 . . . . . . A 63 THR H . 31187 1 208 . 1 . 1 84 84 THR C C 13 172.620 0.00 . . . . . . A 63 THR C . 31187 1 209 . 1 . 1 84 84 THR CA C 13 61.732 0.00 . . . . . . A 63 THR CA . 31187 1 210 . 1 . 1 84 84 THR CB C 13 69.808 0.00 . . . . . . A 63 THR CB . 31187 1 211 . 1 . 1 84 84 THR N N 15 120.441 0.04 . . . . . . A 63 THR N . 31187 1 212 . 1 . 1 85 85 PHE H H 1 8.599 0.00 . . . . . . A 64 PHE H . 31187 1 213 . 1 . 1 85 85 PHE C C 13 173.957 0.00 . . . . . . A 64 PHE C . 31187 1 214 . 1 . 1 85 85 PHE CA C 13 56.162 0.00 . . . . . . A 64 PHE CA . 31187 1 215 . 1 . 1 85 85 PHE CB C 13 41.979 0.00 . . . . . . A 64 PHE CB . 31187 1 216 . 1 . 1 85 85 PHE N N 15 124.669 0.06 . . . . . . A 64 PHE N . 31187 1 217 . 1 . 1 86 86 VAL H H 1 8.738 0.00 . . . . . . A 65 VAL H . 31187 1 218 . 1 . 1 86 86 VAL C C 13 176.887 0.00 . . . . . . A 65 VAL C . 31187 1 219 . 1 . 1 86 86 VAL CA C 13 60.918 0.00 . . . . . . A 65 VAL CA . 31187 1 220 . 1 . 1 86 86 VAL CB C 13 31.649 0.00 . . . . . . A 65 VAL CB . 31187 1 221 . 1 . 1 86 86 VAL N N 15 123.722 0.04 . . . . . . A 65 VAL N . 31187 1 222 . 1 . 1 87 87 LEU H H 1 8.809 0.00 . . . . . . A 66 LEU H . 31187 1 223 . 1 . 1 87 87 LEU CA C 13 53.838 0.00 . . . . . . A 66 LEU CA . 31187 1 224 . 1 . 1 87 87 LEU CB C 13 39.228 0.00 . . . . . . A 66 LEU CB . 31187 1 225 . 1 . 1 87 87 LEU N N 15 123.329 0.03 . . . . . . A 66 LEU N . 31187 1 226 . 1 . 1 88 88 PRO C C 13 178.039 0.00 . . . . . . A 67 PRO C . 31187 1 227 . 1 . 1 88 88 PRO CA C 13 66.245 0.00 . . . . . . A 67 PRO CA . 31187 1 228 . 1 . 1 88 88 PRO CB C 13 32.116 0.00 . . . . . . A 67 PRO CB . 31187 1 229 . 1 . 1 90 90 PRO C C 13 176.772 0.00 . . . . . . A 69 PRO C . 31187 1 230 . 1 . 1 90 90 PRO CA C 13 63.177 0.00 . . . . . . A 69 PRO CA . 31187 1 231 . 1 . 1 90 90 PRO CB C 13 32.235 0.00 . . . . . . A 69 PRO CB . 31187 1 232 . 1 . 1 91 91 ALA H H 1 8.641 0.00 . . . . . . A 70 ALA H . 31187 1 233 . 1 . 1 91 91 ALA C C 13 178.351 0.00 . . . . . . A 70 ALA C . 31187 1 234 . 1 . 1 91 91 ALA CA C 13 52.609 0.00 . . . . . . A 70 ALA CA . 31187 1 235 . 1 . 1 91 91 ALA CB C 13 19.501 0.00 . . . . . . A 70 ALA CB . 31187 1 236 . 1 . 1 91 91 ALA N N 15 125.757 0.04 . . . . . . A 70 ALA N . 31187 1 237 . 1 . 1 92 92 GLY H H 1 8.492 0.00 . . . . . . A 71 GLY H . 31187 1 238 . 1 . 1 92 92 GLY C C 13 174.383 0.00 . . . . . . A 71 GLY C . 31187 1 239 . 1 . 1 92 92 GLY CA C 13 45.220 0.00 . . . . . . A 71 GLY CA . 31187 1 240 . 1 . 1 92 92 GLY N N 15 108.856 0.04 . . . . . . A 71 GLY N . 31187 1 241 . 1 . 1 93 93 SER H H 1 8.358 0.00 . . . . . . A 72 SER H . 31187 1 242 . 1 . 1 93 93 SER C C 13 175.289 0.00 . . . . . . A 72 SER C . 31187 1 243 . 1 . 1 93 93 SER CA C 13 58.733 0.00 . . . . . . A 72 SER CA . 31187 1 244 . 1 . 1 93 93 SER CB C 13 64.054 0.00 . . . . . . A 72 SER CB . 31187 1 245 . 1 . 1 93 93 SER N N 15 115.712 0.04 . . . . . . A 72 SER N . 31187 1 246 . 1 . 1 94 94 GLY H H 1 8.566 0.00 . . . . . . A 73 GLY H . 31187 1 247 . 1 . 1 94 94 GLY C C 13 174.220 0.00 . . . . . . A 73 GLY C . 31187 1 248 . 1 . 1 94 94 GLY CA C 13 45.409 0.00 . . . . . . A 73 GLY CA . 31187 1 249 . 1 . 1 94 94 GLY N N 15 111.133 0.05 . . . . . . A 73 GLY N . 31187 1 250 . 1 . 1 95 95 GLU H H 1 8.289 0.00 . . . . . . A 74 GLU H . 31187 1 251 . 1 . 1 95 95 GLU C C 13 176.689 0.00 . . . . . . A 74 GLU C . 31187 1 252 . 1 . 1 95 95 GLU CA C 13 56.510 0.00 . . . . . . A 74 GLU CA . 31187 1 253 . 1 . 1 95 95 GLU CB C 13 30.229 0.00 . . . . . . A 74 GLU CB . 31187 1 254 . 1 . 1 95 95 GLU N N 15 120.650 0.06 . . . . . . A 74 GLU N . 31187 1 255 . 1 . 1 96 96 LEU H H 1 8.370 0.00 . . . . . . A 75 LEU H . 31187 1 256 . 1 . 1 96 96 LEU C C 13 177.913 0.00 . . . . . . A 75 LEU C . 31187 1 257 . 1 . 1 96 96 LEU CA C 13 55.390 0.00 . . . . . . A 75 LEU CA . 31187 1 258 . 1 . 1 96 96 LEU CB C 13 42.423 0.00 . . . . . . A 75 LEU CB . 31187 1 259 . 1 . 1 96 96 LEU N N 15 123.036 0.05 . . . . . . A 75 LEU N . 31187 1 260 . 1 . 1 97 97 GLY H H 1 8.514 0.00 . . . . . . A 76 GLY H . 31187 1 261 . 1 . 1 97 97 GLY C C 13 174.374 0.00 . . . . . . A 76 GLY C . 31187 1 262 . 1 . 1 97 97 GLY CA C 13 45.205 0.00 . . . . . . A 76 GLY CA . 31187 1 263 . 1 . 1 97 97 GLY N N 15 109.937 0.04 . . . . . . A 76 GLY N . 31187 1 264 . 1 . 1 98 98 GLU H H 1 8.335 0.00 . . . . . . A 77 GLU H . 31187 1 265 . 1 . 1 98 98 GLU C C 13 177.023 0.00 . . . . . . A 77 GLU C . 31187 1 266 . 1 . 1 98 98 GLU CA C 13 57.090 0.00 . . . . . . A 77 GLU CA . 31187 1 267 . 1 . 1 98 98 GLU CB C 13 30.296 0.00 . . . . . . A 77 GLU CB . 31187 1 268 . 1 . 1 98 98 GLU N N 15 120.600 0.05 . . . . . . A 77 GLU N . 31187 1 269 . 1 . 1 99 99 GLU H H 1 8.604 0.00 . . . . . . A 78 GLU H . 31187 1 270 . 1 . 1 99 99 GLU C C 13 176.562 0.00 . . . . . . A 78 GLU C . 31187 1 271 . 1 . 1 99 99 GLU CA C 13 57.183 0.00 . . . . . . A 78 GLU CA . 31187 1 272 . 1 . 1 99 99 GLU CB C 13 30.163 0.00 . . . . . . A 78 GLU CB . 31187 1 273 . 1 . 1 99 99 GLU N N 15 121.165 0.04 . . . . . . A 78 GLU N . 31187 1 274 . 1 . 1 100 100 ASP H H 1 8.284 0.00 . . . . . . A 79 ASP H . 31187 1 275 . 1 . 1 100 100 ASP C C 13 176.835 0.00 . . . . . . A 79 ASP C . 31187 1 276 . 1 . 1 100 100 ASP CA C 13 54.575 0.00 . . . . . . A 79 ASP CA . 31187 1 277 . 1 . 1 100 100 ASP CB C 13 41.274 0.00 . . . . . . A 79 ASP CB . 31187 1 278 . 1 . 1 100 100 ASP N N 15 121.007 0.04 . . . . . . A 79 ASP N . 31187 1 279 . 1 . 1 101 101 LEU H H 1 8.184 0.00 . . . . . . A 80 LEU H . 31187 1 280 . 1 . 1 101 101 LEU C C 13 177.718 0.00 . . . . . . A 80 LEU C . 31187 1 281 . 1 . 1 101 101 LEU CA C 13 56.004 0.00 . . . . . . A 80 LEU CA . 31187 1 282 . 1 . 1 101 101 LEU CB C 13 41.952 0.00 . . . . . . A 80 LEU CB . 31187 1 283 . 1 . 1 101 101 LEU N N 15 122.832 0.03 . . . . . . A 80 LEU N . 31187 1 284 . 1 . 1 102 102 ASN H H 1 8.384 0.00 . . . . . . A 81 ASN H . 31187 1 285 . 1 . 1 102 102 ASN C C 13 175.294 0.00 . . . . . . A 81 ASN C . 31187 1 286 . 1 . 1 102 102 ASN CA C 13 53.661 0.00 . . . . . . A 81 ASN CA . 31187 1 287 . 1 . 1 102 102 ASN CB C 13 38.688 0.00 . . . . . . A 81 ASN CB . 31187 1 288 . 1 . 1 102 102 ASN N N 15 117.816 0.05 . . . . . . A 81 ASN N . 31187 1 289 . 1 . 1 103 103 ARG H H 1 7.921 0.00 . . . . . . A 82 ARG H . 31187 1 290 . 1 . 1 103 103 ARG C C 13 176.464 0.00 . . . . . . A 82 ARG C . 31187 1 291 . 1 . 1 103 103 ARG CA C 13 56.475 0.00 . . . . . . A 82 ARG CA . 31187 1 292 . 1 . 1 103 103 ARG CB C 13 30.732 0.00 . . . . . . A 82 ARG CB . 31187 1 293 . 1 . 1 103 103 ARG N N 15 120.916 0.04 . . . . . . A 82 ARG N . 31187 1 294 . 1 . 1 104 104 VAL H H 1 8.112 0.00 . . . . . . A 83 VAL H . 31187 1 295 . 1 . 1 104 104 VAL C C 13 176.077 0.00 . . . . . . A 83 VAL C . 31187 1 296 . 1 . 1 104 104 VAL CA C 13 62.377 0.00 . . . . . . A 83 VAL CA . 31187 1 297 . 1 . 1 104 104 VAL CB C 13 32.662 0.00 . . . . . . A 83 VAL CB . 31187 1 298 . 1 . 1 104 104 VAL N N 15 121.155 0.05 . . . . . . A 83 VAL N . 31187 1 299 . 1 . 1 105 105 ALA H H 1 8.391 0.00 . . . . . . A 84 ALA H . 31187 1 300 . 1 . 1 105 105 ALA C C 13 178.150 0.00 . . . . . . A 84 ALA C . 31187 1 301 . 1 . 1 105 105 ALA CA C 13 52.767 0.00 . . . . . . A 84 ALA CA . 31187 1 302 . 1 . 1 105 105 ALA CB C 13 19.157 0.00 . . . . . . A 84 ALA CB . 31187 1 303 . 1 . 1 105 105 ALA N N 15 127.840 0.04 . . . . . . A 84 ALA N . 31187 1 304 . 1 . 1 106 106 GLY H H 1 8.360 0.00 . . . . . . A 85 GLY H . 31187 1 305 . 1 . 1 106 106 GLY C C 13 173.789 0.00 . . . . . . A 85 GLY C . 31187 1 306 . 1 . 1 106 106 GLY CA C 13 45.378 0.00 . . . . . . A 85 GLY CA . 31187 1 307 . 1 . 1 106 106 GLY N N 15 109.162 0.05 . . . . . . A 85 GLY N . 31187 1 308 . 1 . 1 107 107 GLY H H 1 7.962 0.00 . . . . . . A 86 GLY H . 31187 1 309 . 1 . 1 107 107 GLY CA C 13 46.072 0.00 . . . . . . A 86 GLY CA . 31187 1 310 . 1 . 1 107 107 GLY N N 15 115.212 0.04 . . . . . . A 86 GLY N . 31187 1 stop_ save_