data_51397 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51397 _Entry.Title ; Mouse complexin-1 C-terminal domain + DPC micelles chemical shift information ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-08 _Entry.Accession_date 2022-04-08 _Entry.Last_release_date 2022-04-08 _Entry.Original_release_date 2022-04-08 _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 'Assigned mouse complexin-1 C-terminal domain' _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 Emily Grasso . M. . . 51397 2 Mayu Terakawa . . . . 51397 3 Alex Lai . L. . . 51397 4 Ying 'Xue Xie' . . . . 51397 5 Trudy Ramlall . F. . . 51397 6 Jack Freed . H. . . 51397 7 David Eliezer . . . . 51397 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Eliezer group; WCM' . 51397 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51397 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 51397 '15N chemical shifts' 56 51397 '1H chemical shifts' 56 51397 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 . . 2022-12-06 2022-04-08 update BMRB 'update entry citation' 51397 1 . . 2022-07-06 2022-04-08 original author 'original release' 51397 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51396 'Mouse complexin-1 C-terminal domain chemical shift information' 51397 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51397 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35777466 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Membrane binding induces distinct structural signatures in the mouse complexin-1 C-terminal domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 435 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 167710 _Citation.Page_last 167710 _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 Emily Grasso . M. . . 51397 1 2 Mayu Terakawa . . . . 51397 1 3 Alex Lai . L. . . 51397 1 4 Ying 'Xue Xie' . . . . 51397 1 5 Trudy Ramlall . F. . . 51397 1 6 Jack Freed . H. . . 51397 1 7 David Eliezer . . . . 51397 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51397 _Assembly.ID 1 _Assembly.Name 'Mouse complexin-1 CTD' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'mCpx1 CTD bound to DPC micelles' _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 'mCpx1 CTD, 1' 1 $entity_1 . . yes 'partially disordered' no no . . . 51397 1 2 'mCpx1 CTD, 2' 1 $entity_1 . . no native no no . . '60 mM 2H DPC' 51397 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51397 _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 ; GIKKKEEREAEAQAAMEANS EGSLTRPKKAIPPGCGDEPE EEDESILDTVIKYLPGPLQD MFKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'N-terminal residue in the sequence is G71 in the full-length mouse complexin-1 sequence.' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'C-terminal domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 71 GLY . 51397 1 2 72 ILE . 51397 1 3 73 LYS . 51397 1 4 74 LYS . 51397 1 5 75 LYS . 51397 1 6 76 GLU . 51397 1 7 77 GLU . 51397 1 8 78 ARG . 51397 1 9 79 GLU . 51397 1 10 80 ALA . 51397 1 11 81 GLU . 51397 1 12 82 ALA . 51397 1 13 83 GLN . 51397 1 14 84 ALA . 51397 1 15 85 ALA . 51397 1 16 86 MET . 51397 1 17 87 GLU . 51397 1 18 88 ALA . 51397 1 19 89 ASN . 51397 1 20 90 SER . 51397 1 21 91 GLU . 51397 1 22 92 GLY . 51397 1 23 93 SER . 51397 1 24 94 LEU . 51397 1 25 95 THR . 51397 1 26 96 ARG . 51397 1 27 97 PRO . 51397 1 28 98 LYS . 51397 1 29 99 LYS . 51397 1 30 100 ALA . 51397 1 31 101 ILE . 51397 1 32 102 PRO . 51397 1 33 103 PRO . 51397 1 34 104 GLY . 51397 1 35 105 CYS . 51397 1 36 106 GLY . 51397 1 37 107 ASP . 51397 1 38 108 GLU . 51397 1 39 109 PRO . 51397 1 40 110 GLU . 51397 1 41 111 GLU . 51397 1 42 112 GLU . 51397 1 43 113 ASP . 51397 1 44 114 GLU . 51397 1 45 115 SER . 51397 1 46 116 ILE . 51397 1 47 117 LEU . 51397 1 48 118 ASP . 51397 1 49 119 THR . 51397 1 50 120 VAL . 51397 1 51 121 ILE . 51397 1 52 122 LYS . 51397 1 53 123 TYR . 51397 1 54 124 LEU . 51397 1 55 125 PRO . 51397 1 56 126 GLY . 51397 1 57 127 PRO . 51397 1 58 128 LEU . 51397 1 59 129 GLN . 51397 1 60 130 ASP . 51397 1 61 131 MET . 51397 1 62 132 PHE . 51397 1 63 133 LYS . 51397 1 64 134 LYS . 51397 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 51397 1 . ILE 2 2 51397 1 . LYS 3 3 51397 1 . LYS 4 4 51397 1 . LYS 5 5 51397 1 . GLU 6 6 51397 1 . GLU 7 7 51397 1 . ARG 8 8 51397 1 . GLU 9 9 51397 1 . ALA 10 10 51397 1 . GLU 11 11 51397 1 . ALA 12 12 51397 1 . GLN 13 13 51397 1 . ALA 14 14 51397 1 . ALA 15 15 51397 1 . MET 16 16 51397 1 . GLU 17 17 51397 1 . ALA 18 18 51397 1 . ASN 19 19 51397 1 . SER 20 20 51397 1 . GLU 21 21 51397 1 . GLY 22 22 51397 1 . SER 23 23 51397 1 . LEU 24 24 51397 1 . THR 25 25 51397 1 . ARG 26 26 51397 1 . PRO 27 27 51397 1 . LYS 28 28 51397 1 . LYS 29 29 51397 1 . ALA 30 30 51397 1 . ILE 31 31 51397 1 . PRO 32 32 51397 1 . PRO 33 33 51397 1 . GLY 34 34 51397 1 . CYS 35 35 51397 1 . GLY 36 36 51397 1 . ASP 37 37 51397 1 . GLU 38 38 51397 1 . PRO 39 39 51397 1 . GLU 40 40 51397 1 . GLU 41 41 51397 1 . GLU 42 42 51397 1 . ASP 43 43 51397 1 . GLU 44 44 51397 1 . SER 45 45 51397 1 . ILE 46 46 51397 1 . LEU 47 47 51397 1 . ASP 48 48 51397 1 . THR 49 49 51397 1 . VAL 50 50 51397 1 . ILE 51 51 51397 1 . LYS 52 52 51397 1 . TYR 53 53 51397 1 . LEU 54 54 51397 1 . PRO 55 55 51397 1 . GLY 56 56 51397 1 . PRO 57 57 51397 1 . LEU 58 58 51397 1 . GLN 59 59 51397 1 . ASP 60 60 51397 1 . MET 61 61 51397 1 . PHE 62 62 51397 1 . LYS 63 63 51397 1 . LYS 64 64 51397 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 51397 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 51397 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 51397 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'Champion pET SUMO' . . 'protein was expressed as a SUMO fusion and the fusion tag was removed during purification' 51397 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51397 _Sample.ID 1 _Sample.Name 'mCpx1 CTD sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Mouse complexin-1 CTD' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51397 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51397 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51397 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 51397 1 5 '2H DPC' [U-2H] . . . . . . 60 . . mM . . . . 51397 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 51397 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'mCpx1 CTD sample conditions' _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' 0.408 . M 51397 1 pH 6.1 . pH 51397 1 pressure 1 . atm 51397 1 temperature 313 . K 51397 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51397 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51397 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51397 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51397 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51397 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51397 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51397 _Software.ID 4 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51397 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51397 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details '600 MHz spectrometer at Weill Cornell Medicine NMR Core' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 51397 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51397 1 2 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51397 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51397 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51397 1 5 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51397 1 6 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51397 1 7 '3D HN(COCA)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51397 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 51397 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'reference to external temperature' _Chem_shift_reference.Details 'Spectrometers referenced by the NYSBC using an external temperature calibration.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 na protons . . . . ppm 0 external indirect 0.251449530 . . . . . 51397 1 H 1 water protons . . . . ppm 4.63 internal direct 1 . . . temperature . 51397 1 N 15 na protons . . . . ppm 0 external indirect 0.101329118 . . . . . 51397 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 51397 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'mCpx1 CTD assignments' _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 'mCpx1 CTD bound to DPC micelles' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51397 1 2 '3D CBCA(CO)NH' . . . 51397 1 3 '3D HNCA' . . . 51397 1 4 '3D HNCACB' . . . 51397 1 5 '3D HN(CA)CO' . . . 51397 1 6 '3D HNCO' . . . 51397 1 7 '3D HN(COCA)NH' . . . 51397 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51397 1 2 $software_2 . . 51397 1 3 $software_3 . . 51397 1 4 $software_4 . . 51397 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ILE C C 13 176.140 0.00 . 1 . . . . . 72 ILE C . 51397 1 2 . 1 . 1 2 2 ILE CA C 13 61.453 0.04 . 1 . . . . . 72 ILE CA . 51397 1 3 . 1 . 1 2 2 ILE CB C 13 39.050 0.02 . 1 . . . . . 72 ILE CB . 51397 1 4 . 1 . 1 3 3 LYS H H 1 8.360 0.00 . 1 . . . . . 73 LYS H . 51397 1 5 . 1 . 1 3 3 LYS C C 13 176.337 0.00 . 1 . . . . . 73 LYS C . 51397 1 6 . 1 . 1 3 3 LYS CA C 13 56.323 0.04 . 1 . . . . . 73 LYS CA . 51397 1 7 . 1 . 1 3 3 LYS CB C 13 33.139 0.00 . 1 . . . . . 73 LYS CB . 51397 1 8 . 1 . 1 3 3 LYS N N 15 125.706 0.03 . 1 . . . . . 73 LYS N . 51397 1 9 . 1 . 1 4 4 LYS H H 1 8.384 0.00 . 1 . . . . . 74 LYS H . 51397 1 10 . 1 . 1 4 4 LYS C C 13 176.621 0.00 . 1 . . . . . 74 LYS C . 51397 1 11 . 1 . 1 4 4 LYS CA C 13 56.412 0.04 . 1 . . . . . 74 LYS CA . 51397 1 12 . 1 . 1 4 4 LYS CB C 13 33.291 0.00 . 1 . . . . . 74 LYS CB . 51397 1 13 . 1 . 1 4 4 LYS N N 15 123.838 0.05 . 1 . . . . . 74 LYS N . 51397 1 14 . 1 . 1 5 5 LYS H H 1 8.386 0.00 . 1 . . . . . 75 LYS H . 51397 1 15 . 1 . 1 5 5 LYS C C 13 176.723 0.00 . 1 . . . . . 75 LYS C . 51397 1 16 . 1 . 1 5 5 LYS CA C 13 57.258 0.05 . 1 . . . . . 75 LYS CA . 51397 1 17 . 1 . 1 5 5 LYS CB C 13 33.006 0.08 . 1 . . . . . 75 LYS CB . 51397 1 18 . 1 . 1 5 5 LYS N N 15 123.484 0.03 . 1 . . . . . 75 LYS N . 51397 1 19 . 1 . 1 6 6 GLU H H 1 8.609 0.00 . 1 . . . . . 76 GLU H . 51397 1 20 . 1 . 1 6 6 GLU C C 13 176.813 0.00 . 1 . . . . . 76 GLU C . 51397 1 21 . 1 . 1 6 6 GLU CA C 13 57.152 0.04 . 1 . . . . . 76 GLU CA . 51397 1 22 . 1 . 1 6 6 GLU CB C 13 29.978 0.00 . 1 . . . . . 76 GLU CB . 51397 1 23 . 1 . 1 6 6 GLU N N 15 121.686 0.03 . 1 . . . . . 76 GLU N . 51397 1 24 . 1 . 1 7 7 GLU H H 1 8.241 0.00 . 1 . . . . . 77 GLU H . 51397 1 25 . 1 . 1 7 7 GLU C C 13 176.741 0.00 . 1 . . . . . 77 GLU C . 51397 1 26 . 1 . 1 7 7 GLU CA C 13 57.019 0.08 . 1 . . . . . 77 GLU CA . 51397 1 27 . 1 . 1 7 7 GLU CB C 13 30.067 0.00 . 1 . . . . . 77 GLU CB . 51397 1 28 . 1 . 1 7 7 GLU N N 15 122.037 0.03 . 1 . . . . . 77 GLU N . 51397 1 29 . 1 . 1 8 8 ARG H H 1 8.244 0.00 . 1 . . . . . 78 ARG H . 51397 1 30 . 1 . 1 8 8 ARG C C 13 176.875 0.00 . 1 . . . . . 78 ARG C . 51397 1 31 . 1 . 1 8 8 ARG CA C 13 56.659 0.13 . 1 . . . . . 78 ARG CA . 51397 1 32 . 1 . 1 8 8 ARG CB C 13 30.448 0.13 . 1 . . . . . 78 ARG CB . 51397 1 33 . 1 . 1 8 8 ARG N N 15 121.222 0.02 . 1 . . . . . 78 ARG N . 51397 1 34 . 1 . 1 9 9 GLU H H 1 8.392 0.00 . 1 . . . . . 79 GLU H . 51397 1 35 . 1 . 1 9 9 GLU C C 13 176.843 0.00 . 1 . . . . . 79 GLU C . 51397 1 36 . 1 . 1 9 9 GLU CA C 13 57.276 0.08 . 1 . . . . . 79 GLU CA . 51397 1 37 . 1 . 1 9 9 GLU CB C 13 30.254 0.00 . 1 . . . . . 79 GLU CB . 51397 1 38 . 1 . 1 9 9 GLU N N 15 121.822 0.09 . 1 . . . . . 79 GLU N . 51397 1 39 . 1 . 1 10 10 ALA H H 1 8.172 0.00 . 1 . . . . . 80 ALA H . 51397 1 40 . 1 . 1 10 10 ALA C C 13 178.540 0.00 . 1 . . . . . 80 ALA C . 51397 1 41 . 1 . 1 10 10 ALA CA C 13 53.311 0.03 . 1 . . . . . 80 ALA CA . 51397 1 42 . 1 . 1 10 10 ALA CB C 13 18.998 0.00 . 1 . . . . . 80 ALA CB . 51397 1 43 . 1 . 1 10 10 ALA N N 15 124.202 0.02 . 1 . . . . . 80 ALA N . 51397 1 44 . 1 . 1 11 11 GLU H H 1 8.224 0.00 . 1 . . . . . 81 GLU H . 51397 1 45 . 1 . 1 11 11 GLU C C 13 177.033 0.00 . 1 . . . . . 81 GLU C . 51397 1 46 . 1 . 1 11 11 GLU CA C 13 57.345 0.00 . 1 . . . . . 81 GLU CA . 51397 1 47 . 1 . 1 11 11 GLU CB C 13 30.020 0.00 . 1 . . . . . 81 GLU CB . 51397 1 48 . 1 . 1 11 11 GLU N N 15 119.625 0.04 . 1 . . . . . 81 GLU N . 51397 1 49 . 1 . 1 12 12 ALA H H 1 8.103 0.00 . 1 . . . . . 82 ALA H . 51397 1 50 . 1 . 1 12 12 ALA C C 13 178.399 0.00 . 1 . . . . . 82 ALA C . 51397 1 51 . 1 . 1 12 12 ALA CA C 13 53.213 0.02 . 1 . . . . . 82 ALA CA . 51397 1 52 . 1 . 1 12 12 ALA CB C 13 18.926 0.02 . 1 . . . . . 82 ALA CB . 51397 1 53 . 1 . 1 12 12 ALA N N 15 124.210 0.05 . 1 . . . . . 82 ALA N . 51397 1 54 . 1 . 1 13 13 GLN H H 1 8.157 0.00 . 1 . . . . . 83 GLN H . 51397 1 55 . 1 . 1 13 13 GLN C C 13 176.420 0.00 . 1 . . . . . 83 GLN C . 51397 1 56 . 1 . 1 13 13 GLN CA C 13 56.595 0.00 . 1 . . . . . 83 GLN CA . 51397 1 57 . 1 . 1 13 13 GLN CB C 13 29.103 0.00 . 1 . . . . . 83 GLN CB . 51397 1 58 . 1 . 1 13 13 GLN N N 15 118.963 0.03 . 1 . . . . . 83 GLN N . 51397 1 59 . 1 . 1 14 14 ALA H H 1 8.099 0.00 . 1 . . . . . 84 ALA H . 51397 1 60 . 1 . 1 14 14 ALA C C 13 178.030 0.00 . 1 . . . . . 84 ALA C . 51397 1 61 . 1 . 1 14 14 ALA CA C 13 52.937 0.00 . 1 . . . . . 84 ALA CA . 51397 1 62 . 1 . 1 14 14 ALA CB C 13 19.062 0.00 . 1 . . . . . 84 ALA CB . 51397 1 63 . 1 . 1 14 14 ALA N N 15 124.213 0.03 . 1 . . . . . 84 ALA N . 51397 1 64 . 1 . 1 15 15 ALA H H 1 8.037 0.00 . 1 . . . . . 85 ALA H . 51397 1 65 . 1 . 1 15 15 ALA C C 13 178.118 0.00 . 1 . . . . . 85 ALA C . 51397 1 66 . 1 . 1 15 15 ALA CA C 13 52.914 0.04 . 1 . . . . . 85 ALA CA . 51397 1 67 . 1 . 1 15 15 ALA CB C 13 18.944 0.02 . 1 . . . . . 85 ALA CB . 51397 1 68 . 1 . 1 15 15 ALA N N 15 122.285 0.04 . 1 . . . . . 85 ALA N . 51397 1 69 . 1 . 1 16 16 MET H H 1 8.053 0.00 . 1 . . . . . 86 MET H . 51397 1 70 . 1 . 1 16 16 MET C C 13 176.700 0.00 . 1 . . . . . 86 MET C . 51397 1 71 . 1 . 1 16 16 MET CA C 13 56.114 0.01 . 1 . . . . . 86 MET CA . 51397 1 72 . 1 . 1 16 16 MET CB C 13 32.967 0.00 . 1 . . . . . 86 MET CB . 51397 1 73 . 1 . 1 16 16 MET N N 15 118.843 0.03 . 1 . . . . . 86 MET N . 51397 1 74 . 1 . 1 17 17 GLU H H 1 8.227 0.00 . 1 . . . . . 87 GLU H . 51397 1 75 . 1 . 1 17 17 GLU C C 13 176.496 0.00 . 1 . . . . . 87 GLU C . 51397 1 76 . 1 . 1 17 17 GLU CA C 13 57.099 0.16 . 1 . . . . . 87 GLU CA . 51397 1 77 . 1 . 1 17 17 GLU CB C 13 30.101 0.09 . 1 . . . . . 87 GLU CB . 51397 1 78 . 1 . 1 17 17 GLU N N 15 121.431 0.04 . 1 . . . . . 87 GLU N . 51397 1 79 . 1 . 1 18 18 ALA H H 1 8.162 0.01 . 1 . . . . . 88 ALA H . 51397 1 80 . 1 . 1 18 18 ALA C C 13 177.624 0.00 . 1 . . . . . 88 ALA C . 51397 1 81 . 1 . 1 18 18 ALA CA C 13 52.949 0.11 . 1 . . . . . 88 ALA CA . 51397 1 82 . 1 . 1 18 18 ALA CB C 13 19.077 0.02 . 1 . . . . . 88 ALA CB . 51397 1 83 . 1 . 1 18 18 ALA N N 15 124.284 0.06 . 1 . . . . . 88 ALA N . 51397 1 84 . 1 . 1 19 19 ASN H H 1 8.261 0.00 . 1 . . . . . 89 ASN H . 51397 1 85 . 1 . 1 19 19 ASN C C 13 175.510 0.00 . 1 . . . . . 89 ASN C . 51397 1 86 . 1 . 1 19 19 ASN CA C 13 53.377 0.08 . 1 . . . . . 89 ASN CA . 51397 1 87 . 1 . 1 19 19 ASN CB C 13 39.039 0.07 . 1 . . . . . 89 ASN CB . 51397 1 88 . 1 . 1 19 19 ASN N N 15 117.450 0.04 . 1 . . . . . 89 ASN N . 51397 1 89 . 1 . 1 20 20 SER H H 1 8.193 0.00 . 1 . . . . . 90 SER H . 51397 1 90 . 1 . 1 20 20 SER C C 13 174.906 0.00 . 1 . . . . . 90 SER C . 51397 1 91 . 1 . 1 20 20 SER CA C 13 58.899 0.09 . 1 . . . . . 90 SER CA . 51397 1 92 . 1 . 1 20 20 SER CB C 13 64.070 0.01 . 1 . . . . . 90 SER CB . 51397 1 93 . 1 . 1 20 20 SER N N 15 116.167 0.04 . 1 . . . . . 90 SER N . 51397 1 94 . 1 . 1 21 21 GLU H H 1 8.416 0.00 . 1 . . . . . 91 GLU H . 51397 1 95 . 1 . 1 21 21 GLU C C 13 177.224 0.00 . 1 . . . . . 91 GLU C . 51397 1 96 . 1 . 1 21 21 GLU CA C 13 57.268 0.03 . 1 . . . . . 91 GLU CA . 51397 1 97 . 1 . 1 21 21 GLU CB C 13 30.034 0.07 . 1 . . . . . 91 GLU CB . 51397 1 98 . 1 . 1 21 21 GLU N N 15 122.549 0.05 . 1 . . . . . 91 GLU N . 51397 1 99 . 1 . 1 22 22 GLY H H 1 8.309 0.00 . 1 . . . . . 92 GLY H . 51397 1 100 . 1 . 1 22 22 GLY C C 13 174.416 0.00 . 1 . . . . . 92 GLY C . 51397 1 101 . 1 . 1 22 22 GLY CA C 13 45.607 0.06 . 1 . . . . . 92 GLY CA . 51397 1 102 . 1 . 1 22 22 GLY N N 15 109.426 0.05 . 1 . . . . . 92 GLY N . 51397 1 103 . 1 . 1 23 23 SER H H 1 8.079 0.01 . 1 . . . . . 93 SER H . 51397 1 104 . 1 . 1 23 23 SER C C 13 174.778 0.00 . 1 . . . . . 93 SER C . 51397 1 105 . 1 . 1 23 23 SER CA C 13 58.667 0.02 . 1 . . . . . 93 SER CA . 51397 1 106 . 1 . 1 23 23 SER CB C 13 64.052 0.02 . 1 . . . . . 93 SER CB . 51397 1 107 . 1 . 1 23 23 SER N N 15 115.387 0.04 . 1 . . . . . 93 SER N . 51397 1 108 . 1 . 1 24 24 LEU H H 1 8.223 0.00 . 1 . . . . . 94 LEU H . 51397 1 109 . 1 . 1 24 24 LEU C C 13 177.549 0.00 . 1 . . . . . 94 LEU C . 51397 1 110 . 1 . 1 24 24 LEU CA C 13 55.624 0.02 . 1 . . . . . 94 LEU CA . 51397 1 111 . 1 . 1 24 24 LEU CB C 13 42.368 0.03 . 1 . . . . . 94 LEU CB . 51397 1 112 . 1 . 1 24 24 LEU N N 15 123.432 0.05 . 1 . . . . . 94 LEU N . 51397 1 113 . 1 . 1 25 25 THR H H 1 7.974 0.00 . 1 . . . . . 95 THR H . 51397 1 114 . 1 . 1 25 25 THR C C 13 174.199 0.00 . 1 . . . . . 95 THR C . 51397 1 115 . 1 . 1 25 25 THR CA C 13 61.956 0.03 . 1 . . . . . 95 THR CA . 51397 1 116 . 1 . 1 25 25 THR CB C 13 69.897 0.00 . 1 . . . . . 95 THR CB . 51397 1 117 . 1 . 1 25 25 THR N N 15 114.029 0.06 . 1 . . . . . 95 THR N . 51397 1 118 . 1 . 1 26 26 ARG H H 1 8.106 0.00 . 1 . . . . . 96 ARG H . 51397 1 119 . 1 . 1 26 26 ARG CA C 13 54.032 0.00 . 1 . . . . . 96 ARG CA . 51397 1 120 . 1 . 1 26 26 ARG N N 15 124.267 0.04 . 1 . . . . . 96 ARG N . 51397 1 121 . 1 . 1 27 27 PRO C C 13 176.794 0.00 . 1 . . . . . 97 PRO C . 51397 1 122 . 1 . 1 27 27 PRO CA C 13 63.176 0.02 . 1 . . . . . 97 PRO CA . 51397 1 123 . 1 . 1 27 27 PRO CB C 13 32.144 0.00 . 1 . . . . . 97 PRO CB . 51397 1 124 . 1 . 1 28 28 LYS H H 1 8.330 0.00 . 1 . . . . . 98 LYS H . 51397 1 125 . 1 . 1 28 28 LYS C C 13 176.533 0.00 . 1 . . . . . 98 LYS C . 51397 1 126 . 1 . 1 28 28 LYS CA C 13 56.456 0.01 . 1 . . . . . 98 LYS CA . 51397 1 127 . 1 . 1 28 28 LYS CB C 13 33.088 0.03 . 1 . . . . . 98 LYS CB . 51397 1 128 . 1 . 1 28 28 LYS N N 15 121.896 0.04 . 1 . . . . . 98 LYS N . 51397 1 129 . 1 . 1 29 29 LYS H H 1 8.200 0.00 . 1 . . . . . 99 LYS H . 51397 1 130 . 1 . 1 29 29 LYS C C 13 175.846 0.00 . 1 . . . . . 99 LYS C . 51397 1 131 . 1 . 1 29 29 LYS CA C 13 56.222 0.04 . 1 . . . . . 99 LYS CA . 51397 1 132 . 1 . 1 29 29 LYS CB C 13 33.266 0.03 . 1 . . . . . 99 LYS CB . 51397 1 133 . 1 . 1 29 29 LYS N N 15 122.669 0.05 . 1 . . . . . 99 LYS N . 51397 1 134 . 1 . 1 30 30 ALA H H 1 8.264 0.00 . 1 . . . . . 100 ALA H . 51397 1 135 . 1 . 1 30 30 ALA C C 13 177.049 0.00 . 1 . . . . . 100 ALA C . 51397 1 136 . 1 . 1 30 30 ALA CA C 13 52.178 0.01 . 1 . . . . . 100 ALA CA . 51397 1 137 . 1 . 1 30 30 ALA CB C 13 19.063 0.08 . 1 . . . . . 100 ALA CB . 51397 1 138 . 1 . 1 30 30 ALA N N 15 126.097 0.05 . 1 . . . . . 100 ALA N . 51397 1 139 . 1 . 1 31 31 ILE H H 1 8.048 0.00 . 1 . . . . . 101 ILE H . 51397 1 140 . 1 . 1 31 31 ILE CA C 13 58.516 0.02 . 1 . . . . . 101 ILE CA . 51397 1 141 . 1 . 1 31 31 ILE CB C 13 38.803 0.00 . 1 . . . . . 101 ILE CB . 51397 1 142 . 1 . 1 31 31 ILE N N 15 122.318 0.02 . 1 . . . . . 101 ILE N . 51397 1 143 . 1 . 1 33 33 PRO C C 13 177.613 0.00 . 1 . . . . . 103 PRO C . 51397 1 144 . 1 . 1 33 33 PRO CA C 13 63.412 0.03 . 1 . . . . . 103 PRO CA . 51397 1 145 . 1 . 1 34 34 GLY H H 1 8.445 0.01 . 1 . . . . . 104 GLY H . 51397 1 146 . 1 . 1 34 34 GLY C C 13 174.631 0.00 . 1 . . . . . 104 GLY C . 51397 1 147 . 1 . 1 34 34 GLY CA C 13 45.414 0.02 . 1 . . . . . 104 GLY CA . 51397 1 148 . 1 . 1 34 34 GLY N N 15 109.378 0.09 . 1 . . . . . 104 GLY N . 51397 1 149 . 1 . 1 35 35 CYS H H 1 8.154 0.04 . 1 . . . . . 105 CYS H . 51397 1 150 . 1 . 1 35 35 CYS C C 13 175.135 0.00 . 1 . . . . . 105 CYS C . 51397 1 151 . 1 . 1 35 35 CYS CA C 13 58.767 0.03 . 1 . . . . . 105 CYS CA . 51397 1 152 . 1 . 1 35 35 CYS CB C 13 28.223 0.00 . 1 . . . . . 105 CYS CB . 51397 1 153 . 1 . 1 35 35 CYS N N 15 118.391 0.04 . 1 . . . . . 105 CYS N . 51397 1 154 . 1 . 1 36 36 GLY H H 1 8.494 0.01 . 1 . . . . . 106 GLY H . 51397 1 155 . 1 . 1 36 36 GLY C C 13 173.502 0.00 . 1 . . . . . 106 GLY C . 51397 1 156 . 1 . 1 36 36 GLY CA C 13 45.400 0.02 . 1 . . . . . 106 GLY CA . 51397 1 157 . 1 . 1 36 36 GLY N N 15 111.022 0.23 . 1 . . . . . 106 GLY N . 51397 1 158 . 1 . 1 37 37 ASP H H 1 8.119 0.00 . 1 . . . . . 107 ASP H . 51397 1 159 . 1 . 1 37 37 ASP C C 13 175.906 0.00 . 1 . . . . . 107 ASP C . 51397 1 160 . 1 . 1 37 37 ASP CA C 13 54.316 0.10 . 1 . . . . . 107 ASP CA . 51397 1 161 . 1 . 1 37 37 ASP CB C 13 41.422 0.03 . 1 . . . . . 107 ASP CB . 51397 1 162 . 1 . 1 37 37 ASP N N 15 120.269 0.03 . 1 . . . . . 107 ASP N . 51397 1 163 . 1 . 1 38 38 GLU H H 1 8.250 0.01 . 1 . . . . . 108 GLU H . 51397 1 164 . 1 . 1 38 38 GLU CA C 13 56.969 0.00 . 1 . . . . . 108 GLU CA . 51397 1 165 . 1 . 1 38 38 GLU CB C 13 30.192 0.00 . 1 . . . . . 108 GLU CB . 51397 1 166 . 1 . 1 38 38 GLU N N 15 121.804 0.06 . 1 . . . . . 108 GLU N . 51397 1 167 . 1 . 1 39 39 PRO C C 13 176.861 0.00 . 1 . . . . . 109 PRO C . 51397 1 168 . 1 . 1 39 39 PRO CA C 13 63.203 0.03 . 1 . . . . . 109 PRO CA . 51397 1 169 . 1 . 1 39 39 PRO CB C 13 32.154 0.05 . 1 . . . . . 109 PRO CB . 51397 1 170 . 1 . 1 40 40 GLU H H 1 8.426 0.00 . 1 . . . . . 110 GLU H . 51397 1 171 . 1 . 1 40 40 GLU C C 13 176.452 0.00 . 1 . . . . . 110 GLU C . 51397 1 172 . 1 . 1 40 40 GLU CA C 13 56.553 0.02 . 1 . . . . . 110 GLU CA . 51397 1 173 . 1 . 1 40 40 GLU CB C 13 30.408 0.00 . 1 . . . . . 110 GLU CB . 51397 1 174 . 1 . 1 40 40 GLU N N 15 121.414 0.04 . 1 . . . . . 110 GLU N . 51397 1 175 . 1 . 1 41 41 GLU H H 1 8.347 0.00 . 1 . . . . . 111 GLU H . 51397 1 176 . 1 . 1 41 41 GLU C C 13 176.224 0.00 . 1 . . . . . 111 GLU C . 51397 1 177 . 1 . 1 41 41 GLU CA C 13 56.376 0.00 . 1 . . . . . 111 GLU CA . 51397 1 178 . 1 . 1 41 41 GLU CB C 13 30.598 0.00 . 1 . . . . . 111 GLU CB . 51397 1 179 . 1 . 1 41 41 GLU N N 15 122.121 0.02 . 1 . . . . . 111 GLU N . 51397 1 180 . 1 . 1 42 42 GLU H H 1 8.396 0.00 . 1 . . . . . 112 GLU H . 51397 1 181 . 1 . 1 42 42 GLU C C 13 175.989 0.00 . 1 . . . . . 112 GLU C . 51397 1 182 . 1 . 1 42 42 GLU CA C 13 56.431 0.04 . 1 . . . . . 112 GLU CA . 51397 1 183 . 1 . 1 42 42 GLU CB C 13 30.531 0.04 . 1 . . . . . 112 GLU CB . 51397 1 184 . 1 . 1 42 42 GLU N N 15 122.323 0.06 . 1 . . . . . 112 GLU N . 51397 1 185 . 1 . 1 43 43 ASP H H 1 8.358 0.00 . 1 . . . . . 113 ASP H . 51397 1 186 . 1 . 1 43 43 ASP C C 13 175.902 0.00 . 1 . . . . . 113 ASP C . 51397 1 187 . 1 . 1 43 43 ASP CA C 13 54.292 0.04 . 1 . . . . . 113 ASP CA . 51397 1 188 . 1 . 1 43 43 ASP CB C 13 41.470 0.03 . 1 . . . . . 113 ASP CB . 51397 1 189 . 1 . 1 43 43 ASP N N 15 122.161 0.04 . 1 . . . . . 113 ASP N . 51397 1 190 . 1 . 1 44 44 GLU H H 1 8.328 0.01 . 1 . . . . . 114 GLU H . 51397 1 191 . 1 . 1 44 44 GLU C C 13 176.156 0.00 . 1 . . . . . 114 GLU C . 51397 1 192 . 1 . 1 44 44 GLU CA C 13 56.406 0.02 . 1 . . . . . 114 GLU CA . 51397 1 193 . 1 . 1 44 44 GLU CB C 13 30.998 0.00 . 1 . . . . . 114 GLU CB . 51397 1 194 . 1 . 1 44 44 GLU N N 15 121.799 0.06 . 1 . . . . . 114 GLU N . 51397 1 195 . 1 . 1 45 45 SER H H 1 8.788 0.00 . 1 . . . . . 115 SER H . 51397 1 196 . 1 . 1 45 45 SER C C 13 176.114 0.00 . 1 . . . . . 115 SER C . 51397 1 197 . 1 . 1 45 45 SER CA C 13 57.246 0.09 . 1 . . . . . 115 SER CA . 51397 1 198 . 1 . 1 45 45 SER CB C 13 65.213 0.00 . 1 . . . . . 115 SER CB . 51397 1 199 . 1 . 1 45 45 SER N N 15 118.565 0.04 . 1 . . . . . 115 SER N . 51397 1 200 . 1 . 1 46 46 ILE H H 1 9.201 0.00 . 1 . . . . . 116 ILE H . 51397 1 201 . 1 . 1 46 46 ILE C C 13 177.380 0.00 . 1 . . . . . 116 ILE C . 51397 1 202 . 1 . 1 46 46 ILE CA C 13 63.944 0.05 . 1 . . . . . 116 ILE CA . 51397 1 203 . 1 . 1 46 46 ILE CB C 13 37.840 0.00 . 1 . . . . . 116 ILE CB . 51397 1 204 . 1 . 1 46 46 ILE N N 15 125.042 0.04 . 1 . . . . . 116 ILE N . 51397 1 205 . 1 . 1 47 47 LEU H H 1 8.224 0.01 . 1 . . . . . 117 LEU H . 51397 1 206 . 1 . 1 47 47 LEU C C 13 177.785 0.00 . 1 . . . . . 117 LEU C . 51397 1 207 . 1 . 1 47 47 LEU CA C 13 58.138 0.03 . 1 . . . . . 117 LEU CA . 51397 1 208 . 1 . 1 47 47 LEU CB C 13 41.358 0.03 . 1 . . . . . 117 LEU CB . 51397 1 209 . 1 . 1 47 47 LEU N N 15 120.451 0.05 . 1 . . . . . 117 LEU N . 51397 1 210 . 1 . 1 48 48 ASP H H 1 7.566 0.00 . 1 . . . . . 118 ASP H . 51397 1 211 . 1 . 1 48 48 ASP C C 13 178.667 0.00 . 1 . . . . . 118 ASP C . 51397 1 212 . 1 . 1 48 48 ASP CA C 13 57.682 0.03 . 1 . . . . . 118 ASP CA . 51397 1 213 . 1 . 1 48 48 ASP CB C 13 40.779 0.08 . 1 . . . . . 118 ASP CB . 51397 1 214 . 1 . 1 48 48 ASP N N 15 117.045 0.04 . 1 . . . . . 118 ASP N . 51397 1 215 . 1 . 1 49 49 THR H H 1 7.770 0.00 . 1 . . . . . 119 THR H . 51397 1 216 . 1 . 1 49 49 THR C C 13 175.410 0.00 . 1 . . . . . 119 THR C . 51397 1 217 . 1 . 1 49 49 THR CA C 13 66.678 0.09 . 1 . . . . . 119 THR CA . 51397 1 218 . 1 . 1 49 49 THR CB C 13 68.882 0.05 . 1 . . . . . 119 THR CB . 51397 1 219 . 1 . 1 49 49 THR N N 15 115.903 0.04 . 1 . . . . . 119 THR N . 51397 1 220 . 1 . 1 50 50 VAL H H 1 7.918 0.00 . 1 . . . . . 120 VAL H . 51397 1 221 . 1 . 1 50 50 VAL C C 13 177.684 0.00 . 1 . . . . . 120 VAL C . 51397 1 222 . 1 . 1 50 50 VAL CA C 13 66.620 0.08 . 1 . . . . . 120 VAL CA . 51397 1 223 . 1 . 1 50 50 VAL CB C 13 31.680 0.00 . 1 . . . . . 120 VAL CB . 51397 1 224 . 1 . 1 50 50 VAL N N 15 118.094 0.04 . 1 . . . . . 120 VAL N . 51397 1 225 . 1 . 1 51 51 ILE H H 1 7.992 0.00 . 1 . . . . . 121 ILE H . 51397 1 226 . 1 . 1 51 51 ILE C C 13 177.464 0.00 . 1 . . . . . 121 ILE C . 51397 1 227 . 1 . 1 51 51 ILE CA C 13 64.912 0.03 . 1 . . . . . 121 ILE CA . 51397 1 228 . 1 . 1 51 51 ILE CB C 13 37.839 0.03 . 1 . . . . . 121 ILE CB . 51397 1 229 . 1 . 1 51 51 ILE N N 15 116.794 0.03 . 1 . . . . . 121 ILE N . 51397 1 230 . 1 . 1 52 52 LYS H H 1 7.268 0.00 . 1 . . . . . 122 LYS H . 51397 1 231 . 1 . 1 52 52 LYS C C 13 177.320 0.00 . 1 . . . . . 122 LYS C . 51397 1 232 . 1 . 1 52 52 LYS CA C 13 58.526 0.00 . 1 . . . . . 122 LYS CA . 51397 1 233 . 1 . 1 52 52 LYS CB C 13 32.114 0.02 . 1 . . . . . 122 LYS CB . 51397 1 234 . 1 . 1 52 52 LYS N N 15 116.528 0.05 . 1 . . . . . 122 LYS N . 51397 1 235 . 1 . 1 53 53 TYR H H 1 7.683 0.00 . 1 . . . . . 123 TYR H . 51397 1 236 . 1 . 1 53 53 TYR C C 13 175.258 0.00 . 1 . . . . . 123 TYR C . 51397 1 237 . 1 . 1 53 53 TYR CA C 13 59.173 0.03 . 1 . . . . . 123 TYR CA . 51397 1 238 . 1 . 1 53 53 TYR CB C 13 39.500 0.05 . 1 . . . . . 123 TYR CB . 51397 1 239 . 1 . 1 53 53 TYR N N 15 116.624 0.03 . 1 . . . . . 123 TYR N . 51397 1 240 . 1 . 1 54 54 LEU H H 1 7.459 0.00 . 1 . . . . . 124 LEU H . 51397 1 241 . 1 . 1 54 54 LEU CA C 13 53.231 0.01 . 1 . . . . . 124 LEU CA . 51397 1 242 . 1 . 1 54 54 LEU CB C 13 41.321 0.00 . 1 . . . . . 124 LEU CB . 51397 1 243 . 1 . 1 54 54 LEU N N 15 117.466 0.04 . 1 . . . . . 124 LEU N . 51397 1 244 . 1 . 1 55 55 PRO C C 13 177.329 0.00 . 1 . . . . . 125 PRO C . 51397 1 245 . 1 . 1 55 55 PRO CA C 13 63.071 0.00 . 1 . . . . . 125 PRO CA . 51397 1 246 . 1 . 1 56 56 GLY H H 1 9.205 0.00 . 1 . . . . . 126 GLY H . 51397 1 247 . 1 . 1 56 56 GLY CA C 13 48.684 0.09 . 1 . . . . . 126 GLY CA . 51397 1 248 . 1 . 1 56 56 GLY N N 15 111.831 0.05 . 1 . . . . . 126 GLY N . 51397 1 249 . 1 . 1 57 57 PRO C C 13 178.402 0.00 . 1 . . . . . 127 PRO C . 51397 1 250 . 1 . 1 57 57 PRO CA C 13 65.273 0.05 . 1 . . . . . 127 PRO CA . 51397 1 251 . 1 . 1 57 57 PRO CB C 13 32.279 0.00 . 1 . . . . . 127 PRO CB . 51397 1 252 . 1 . 1 58 58 LEU H H 1 7.391 0.00 . 1 . . . . . 128 LEU H . 51397 1 253 . 1 . 1 58 58 LEU C C 13 178.134 0.00 . 1 . . . . . 128 LEU C . 51397 1 254 . 1 . 1 58 58 LEU CA C 13 56.675 0.04 . 1 . . . . . 128 LEU CA . 51397 1 255 . 1 . 1 58 58 LEU CB C 13 42.647 0.00 . 1 . . . . . 128 LEU CB . 51397 1 256 . 1 . 1 58 58 LEU N N 15 113.579 0.05 . 1 . . . . . 128 LEU N . 51397 1 257 . 1 . 1 59 59 GLN H H 1 7.940 0.00 . 1 . . . . . 129 GLN H . 51397 1 258 . 1 . 1 59 59 GLN C C 13 178.971 0.00 . 1 . . . . . 129 GLN C . 51397 1 259 . 1 . 1 59 59 GLN CA C 13 60.218 0.04 . 1 . . . . . 129 GLN CA . 51397 1 260 . 1 . 1 59 59 GLN CB C 13 28.314 0.02 . 1 . . . . . 129 GLN CB . 51397 1 261 . 1 . 1 59 59 GLN N N 15 118.266 0.04 . 1 . . . . . 129 GLN N . 51397 1 262 . 1 . 1 60 60 ASP H H 1 8.108 0.00 . 1 . . . . . 130 ASP H . 51397 1 263 . 1 . 1 60 60 ASP C C 13 177.826 0.00 . 1 . . . . . 130 ASP C . 51397 1 264 . 1 . 1 60 60 ASP CA C 13 56.706 0.03 . 1 . . . . . 130 ASP CA . 51397 1 265 . 1 . 1 60 60 ASP CB C 13 40.649 0.06 . 1 . . . . . 130 ASP CB . 51397 1 266 . 1 . 1 60 60 ASP N N 15 116.547 0.04 . 1 . . . . . 130 ASP N . 51397 1 267 . 1 . 1 61 61 MET H H 1 7.362 0.00 . 1 . . . . . 131 MET H . 51397 1 268 . 1 . 1 61 61 MET C C 13 176.180 0.00 . 1 . . . . . 131 MET C . 51397 1 269 . 1 . 1 61 61 MET CA C 13 57.877 0.02 . 1 . . . . . 131 MET CA . 51397 1 270 . 1 . 1 61 61 MET CB C 13 32.642 0.05 . 1 . . . . . 131 MET CB . 51397 1 271 . 1 . 1 61 61 MET N N 15 116.825 0.04 . 1 . . . . . 131 MET N . 51397 1 272 . 1 . 1 62 62 PHE H H 1 7.479 0.00 . 1 . . . . . 132 PHE H . 51397 1 273 . 1 . 1 62 62 PHE C C 13 175.196 0.00 . 1 . . . . . 132 PHE C . 51397 1 274 . 1 . 1 62 62 PHE CA C 13 58.071 0.02 . 1 . . . . . 132 PHE CA . 51397 1 275 . 1 . 1 62 62 PHE CB C 13 40.087 0.02 . 1 . . . . . 132 PHE CB . 51397 1 276 . 1 . 1 62 62 PHE N N 15 114.564 0.04 . 1 . . . . . 132 PHE N . 51397 1 277 . 1 . 1 63 63 LYS H H 1 7.494 0.00 . 1 . . . . . 133 LYS H . 51397 1 278 . 1 . 1 63 63 LYS C C 13 175.356 0.00 . 1 . . . . . 133 LYS C . 51397 1 279 . 1 . 1 63 63 LYS CA C 13 56.820 0.03 . 1 . . . . . 133 LYS CA . 51397 1 280 . 1 . 1 63 63 LYS CB C 13 33.361 0.00 . 1 . . . . . 133 LYS CB . 51397 1 281 . 1 . 1 63 63 LYS N N 15 120.125 0.04 . 1 . . . . . 133 LYS N . 51397 1 282 . 1 . 1 64 64 LYS H H 1 7.858 0.00 . 1 . . . . . 134 LYS H . 51397 1 283 . 1 . 1 64 64 LYS CA C 13 57.892 0.01 . 1 . . . . . 134 LYS CA . 51397 1 284 . 1 . 1 64 64 LYS CB C 13 33.630 0.00 . 1 . . . . . 134 LYS CB . 51397 1 285 . 1 . 1 64 64 LYS N N 15 127.402 0.04 . 1 . . . . . 134 LYS N . 51397 1 stop_ save_