data_52641 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52641 _Entry.Title ; Backbone resonance assignment of Calcimembrin (C16ORF74) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-15 _Entry.Accession_date 2024-10-15 _Entry.Last_release_date 2024-10-15 _Entry.Original_release_date 2024-10-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Joana Reis . . . 0000-0003-3124-4377 52641 2 Thibault Viennet . . . 0000-0001-5349-0179 52641 3 Haribabu Arthanari . . . 0000-0002-7281-1289 52641 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52641 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 156 52641 '15N chemical shifts' 61 52641 '1H chemical shifts' 61 52641 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 . . 2025-09-03 . original BMRB . 52641 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52641 _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 ; A novel motif in calcimembrin/C16orf74 dictates multimeric dephosphorylation by calcineurin ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _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 Devin Bradburn . A. . . 52641 1 2 Joana Reis . C. . . 52641 1 3 R. Moreno . Y. . . 52641 1 4 Shariq Qayyum . . . . 52641 1 5 Thibault Viennet . . . . 52641 1 6 Haribabu Arthanari . . . . 52641 1 7 Martha Cyert . S. . . 52641 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52641 _Assembly.ID 1 _Assembly.Name CLMB _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 CLMB 1 $entity_1 . . yes native no no . . . 52641 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes EMBL Q96GX8 . . . . . . 52641 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52641 _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 ; MGLKMSCLKGFQMCVSSSSS SHDEAPVLNDKHLDVPDIII TPPTPTGMMLPRDLGSTVWL DETGSCPDDGEIDPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes EMBL Q96GX8 . . . . . . . . . . . . . . . . 52641 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52641 1 2 . GLY . 52641 1 3 . LEU . 52641 1 4 . LYS . 52641 1 5 . MET . 52641 1 6 . SER . 52641 1 7 . CYS . 52641 1 8 . LEU . 52641 1 9 . LYS . 52641 1 10 . GLY . 52641 1 11 . PHE . 52641 1 12 . GLN . 52641 1 13 . MET . 52641 1 14 . CYS . 52641 1 15 . VAL . 52641 1 16 . SER . 52641 1 17 . SER . 52641 1 18 . SER . 52641 1 19 . SER . 52641 1 20 . SER . 52641 1 21 . SER . 52641 1 22 . HIS . 52641 1 23 . ASP . 52641 1 24 . GLU . 52641 1 25 . ALA . 52641 1 26 . PRO . 52641 1 27 . VAL . 52641 1 28 . LEU . 52641 1 29 . ASN . 52641 1 30 . ASP . 52641 1 31 . LYS . 52641 1 32 . HIS . 52641 1 33 . LEU . 52641 1 34 . ASP . 52641 1 35 . VAL . 52641 1 36 . PRO . 52641 1 37 . ASP . 52641 1 38 . ILE . 52641 1 39 . ILE . 52641 1 40 . ILE . 52641 1 41 . THR . 52641 1 42 . PRO . 52641 1 43 . PRO . 52641 1 44 . THR . 52641 1 45 . PRO . 52641 1 46 . THR . 52641 1 47 . GLY . 52641 1 48 . MET . 52641 1 49 . MET . 52641 1 50 . LEU . 52641 1 51 . PRO . 52641 1 52 . ARG . 52641 1 53 . ASP . 52641 1 54 . LEU . 52641 1 55 . GLY . 52641 1 56 . SER . 52641 1 57 . THR . 52641 1 58 . VAL . 52641 1 59 . TRP . 52641 1 60 . LEU . 52641 1 61 . ASP . 52641 1 62 . GLU . 52641 1 63 . THR . 52641 1 64 . GLY . 52641 1 65 . SER . 52641 1 66 . CYS . 52641 1 67 . PRO . 52641 1 68 . ASP . 52641 1 69 . ASP . 52641 1 70 . GLY . 52641 1 71 . GLU . 52641 1 72 . ILE . 52641 1 73 . ASP . 52641 1 74 . PRO . 52641 1 75 . GLU . 52641 1 76 . ALA . 52641 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 52641 1 . GLY 2 2 52641 1 . LEU 3 3 52641 1 . LYS 4 4 52641 1 . MET 5 5 52641 1 . SER 6 6 52641 1 . CYS 7 7 52641 1 . LEU 8 8 52641 1 . LYS 9 9 52641 1 . GLY 10 10 52641 1 . PHE 11 11 52641 1 . GLN 12 12 52641 1 . MET 13 13 52641 1 . CYS 14 14 52641 1 . VAL 15 15 52641 1 . SER 16 16 52641 1 . SER 17 17 52641 1 . SER 18 18 52641 1 . SER 19 19 52641 1 . SER 20 20 52641 1 . SER 21 21 52641 1 . HIS 22 22 52641 1 . ASP 23 23 52641 1 . GLU 24 24 52641 1 . ALA 25 25 52641 1 . PRO 26 26 52641 1 . VAL 27 27 52641 1 . LEU 28 28 52641 1 . ASN 29 29 52641 1 . ASP 30 30 52641 1 . LYS 31 31 52641 1 . HIS 32 32 52641 1 . LEU 33 33 52641 1 . ASP 34 34 52641 1 . VAL 35 35 52641 1 . PRO 36 36 52641 1 . ASP 37 37 52641 1 . ILE 38 38 52641 1 . ILE 39 39 52641 1 . ILE 40 40 52641 1 . THR 41 41 52641 1 . PRO 42 42 52641 1 . PRO 43 43 52641 1 . THR 44 44 52641 1 . PRO 45 45 52641 1 . THR 46 46 52641 1 . GLY 47 47 52641 1 . MET 48 48 52641 1 . MET 49 49 52641 1 . LEU 50 50 52641 1 . PRO 51 51 52641 1 . ARG 52 52 52641 1 . ASP 53 53 52641 1 . LEU 54 54 52641 1 . GLY 55 55 52641 1 . SER 56 56 52641 1 . THR 57 57 52641 1 . VAL 58 58 52641 1 . TRP 59 59 52641 1 . LEU 60 60 52641 1 . ASP 61 61 52641 1 . GLU 62 62 52641 1 . THR 63 63 52641 1 . GLY 64 64 52641 1 . SER 65 65 52641 1 . CYS 66 66 52641 1 . PRO 67 67 52641 1 . ASP 68 68 52641 1 . ASP 69 69 52641 1 . GLY 70 70 52641 1 . GLU 71 71 52641 1 . ILE 72 72 52641 1 . ASP 73 73 52641 1 . PRO 74 74 52641 1 . GLU 75 75 52641 1 . ALA 76 76 52641 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 52641 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52641 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 52641 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pGS-21a . . . 52641 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52641 _Sample.ID 1 _Sample.Name CLMB _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 CLMB '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 180 . . uM . . . . 52641 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52641 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 52641 _Sample_condition_list.ID 1 _Sample_condition_list.Name CLMB _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' 0.12 . M 52641 1 pH 6.9 . pH 52641 1 pressure 1 . atm 52641 1 temperature 298 . K 52641 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52641 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52641 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52641 _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 . 52641 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 52641 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600MHz _NMR_spectrometer.Details . _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 52641 _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 yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52641 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52641 1 3 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52641 1 4 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52641 1 5 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52641 1 6 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52641 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 52641 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CLMB_CS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'methyl carbons' . . . . ppm 53.2 internal direct 1 . . . . . 52641 1 H 1 water protons . . . . ppm 7.05 internal direct 1 . . . . . 52641 1 N 15 water nitrogen . . . . ppm 119 internal direct 1 . . . . . 52641 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 52641 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CLMB_assigned _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 0.025 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 '0.25 (CB), 0.1 (CA), 0.05 (CO)' _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' . . . 52641 1 2 '3D HNCO' . . . 52641 1 3 '3D HN(CA)CO' . . . 52641 1 4 '3D HN(CO)CA' . . . 52641 1 5 '3D CBCA(CO)NH' . . . 52641 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 . . 52641 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET H H 1 8.728 0.025 . 1 . . . . . 1 M HN . 52641 1 2 . 1 . 1 1 1 MET C C 13 173.833 0.05 . 1 . . . . . 1 M C . 52641 1 3 . 1 . 1 1 1 MET CA C 13 52.961 0.1 . 1 . . . . . 1 M CA . 52641 1 4 . 1 . 1 1 1 MET CB C 13 30.374 0.25 . 1 . . . . . 1 M CB . 52641 1 5 . 1 . 1 1 1 MET N N 15 119.873 0.05 . 1 . . . . . 1 M N . 52641 1 6 . 1 . 1 2 2 GLY H H 1 8.531 0.025 . 1 . . . . . 2 G HN . 52641 1 7 . 1 . 1 2 2 GLY C C 13 171.113 0.05 . 1 . . . . . 2 G C . 52641 1 8 . 1 . 1 2 2 GLY CA C 13 42.593 0.1 . 1 . . . . . 2 G CA . 52641 1 9 . 1 . 1 2 2 GLY N N 15 110.445 0.05 . 1 . . . . . 2 G N . 52641 1 10 . 1 . 1 3 3 LEU H H 1 8.151 0.025 . 1 . . . . . 3 L HN . 52641 1 11 . 1 . 1 3 3 LEU C C 13 174.654 0.05 . 1 . . . . . 3 L C . 52641 1 12 . 1 . 1 3 3 LEU CA C 13 52.517 0.1 . 1 . . . . . 3 L CA . 52641 1 13 . 1 . 1 3 3 LEU CB C 13 39.922 0.25 . 1 . . . . . 3 L CB . 52641 1 14 . 1 . 1 3 3 LEU N N 15 121.973 0.05 . 1 . . . . . 3 L N . 52641 1 15 . 1 . 1 4 4 LYS H H 1 8.373 0.025 . 1 . . . . . 4 K HN . 52641 1 16 . 1 . 1 4 4 LYS CA C 13 53.642 0.1 . 1 . . . . . 4 K CA . 52641 1 17 . 1 . 1 4 4 LYS CB C 13 30.100 0.25 . 1 . . . . . 4 K CB . 52641 1 18 . 1 . 1 4 4 LYS N N 15 122.399 0.05 . 1 . . . . . 4 K N . 52641 1 19 . 1 . 1 5 5 MET H H 1 8.370 0.025 . 1 . . . . . 5 M HN . 52641 1 20 . 1 . 1 5 5 MET C C 13 173.501 0.05 . 1 . . . . . 5 M C . 52641 1 21 . 1 . 1 5 5 MET CA C 13 52.673 0.1 . 1 . . . . . 5 M CA . 52641 1 22 . 1 . 1 5 5 MET CB C 13 30.229 0.25 . 1 . . . . . 5 M CB . 52641 1 23 . 1 . 1 5 5 MET N N 15 121.436 0.05 . 1 . . . . . 5 M N . 52641 1 24 . 1 . 1 6 6 SER H H 1 8.335 0.025 . 1 . . . . . 6 S HN . 52641 1 25 . 1 . 1 6 6 SER CA C 13 55.817 0.1 . 1 . . . . . 6 S CA . 52641 1 26 . 1 . 1 6 6 SER CB C 13 60.971 0.25 . 1 . . . . . 6 S CB . 52641 1 27 . 1 . 1 6 6 SER N N 15 116.766 0.05 . 1 . . . . . 6 S N . 52641 1 28 . 1 . 1 8 8 LEU H H 1 8.215 0.025 . 1 . . . . . 8 L HN . 52641 1 29 . 1 . 1 8 8 LEU CA C 13 52.699 0.1 . 1 . . . . . 8 L CA . 52641 1 30 . 1 . 1 8 8 LEU CB C 13 39.632 0.25 . 1 . . . . . 8 L CB . 52641 1 31 . 1 . 1 8 8 LEU N N 15 124.224 0.05 . 1 . . . . . 8 L N . 52641 1 32 . 1 . 1 10 10 GLY H H 1 8.320 0.025 . 1 . . . . . 10 G HN . 52641 1 33 . 1 . 1 10 10 GLY CA C 13 42.578 0.1 . 1 . . . . . 10 G CA . 52641 1 34 . 1 . 1 10 10 GLY N N 15 109.756 0.05 . 1 . . . . . 10 G N . 52641 1 35 . 1 . 1 11 11 PHE H H 1 8.058 0.025 . 1 . . . . . 11 F HN . 52641 1 36 . 1 . 1 11 11 PHE CA C 13 55.232 0.1 . 1 . . . . . 11 F CA . 52641 1 37 . 1 . 1 11 11 PHE CB C 13 37.027 0.25 . 1 . . . . . 11 F CB . 52641 1 38 . 1 . 1 11 11 PHE N N 15 120.013 0.05 . 1 . . . . . 11 F N . 52641 1 39 . 1 . 1 12 12 GLN H H 1 8.245 0.025 . 1 . . . . . 12 Q HN . 52641 1 40 . 1 . 1 12 12 GLN CA C 13 52.954 0.1 . 1 . . . . . 12 Q CA . 52641 1 41 . 1 . 1 12 12 GLN CB C 13 27.040 0.25 . 1 . . . . . 12 Q CB . 52641 1 42 . 1 . 1 12 12 GLN N N 15 122.009 0.05 . 1 . . . . . 12 Q N . 52641 1 43 . 1 . 1 14 14 CYS H H 1 8.388 0.025 . 1 . . . . . 14 C HN . 52641 1 44 . 1 . 1 14 14 CYS CA C 13 55.652 0.1 . 1 . . . . . 14 C CA . 52641 1 45 . 1 . 1 14 14 CYS N N 15 120.843 0.05 . 1 . . . . . 14 C N . 52641 1 46 . 1 . 1 15 15 VAL H H 1 8.283 0.025 . 1 . . . . . 15 V HN . 52641 1 47 . 1 . 1 15 15 VAL C C 13 173.409 0.05 . 1 . . . . . 15 V C . 52641 1 48 . 1 . 1 15 15 VAL CA C 13 59.632 0.1 . 1 . . . . . 15 V CA . 52641 1 49 . 1 . 1 15 15 VAL CB C 13 30.041 0.25 . 1 . . . . . 15 V CB . 52641 1 50 . 1 . 1 15 15 VAL N N 15 122.538 0.05 . 1 . . . . . 15 V N . 52641 1 51 . 1 . 1 16 16 SER H H 1 8.408 0.025 . 1 . . . . . 16 S HN . 52641 1 52 . 1 . 1 16 16 SER CA C 13 55.473 0.1 . 1 . . . . . 16 S CA . 52641 1 53 . 1 . 1 16 16 SER N N 15 119.382 0.05 . 1 . . . . . 16 S N . 52641 1 54 . 1 . 1 20 20 SER C C 13 171.785 0.05 . 1 . . . . . 20 S C . 52641 1 55 . 1 . 1 21 21 SER H H 1 8.256 0.025 . 1 . . . . . 21 S HN . 52641 1 56 . 1 . 1 21 21 SER C C 13 171.647 0.05 . 1 . . . . . 21 S C . 52641 1 57 . 1 . 1 21 21 SER CB C 13 61.065 0.25 . 1 . . . . . 21 S CB . 52641 1 58 . 1 . 1 21 21 SER N N 15 117.425 0.05 . 1 . . . . . 21 S N . 52641 1 59 . 1 . 1 22 22 HIS H H 1 8.489 0.025 . 1 . . . . . 22 H HN . 52641 1 60 . 1 . 1 22 22 HIS C C 13 171.268 0.05 . 1 . . . . . 22 H C . 52641 1 61 . 1 . 1 22 22 HIS CA C 13 52.673 0.1 . 1 . . . . . 22 H CA . 52641 1 62 . 1 . 1 22 22 HIS CB C 13 26.213 0.25 . 1 . . . . . 22 H CB . 52641 1 63 . 1 . 1 22 22 HIS N N 15 120.165 0.05 . 1 . . . . . 22 H N . 52641 1 64 . 1 . 1 23 23 ASP H H 1 8.339 0.025 . 1 . . . . . 23 D HN . 52641 1 65 . 1 . 1 23 23 ASP C C 13 173.094 0.05 . 1 . . . . . 23 D C . 52641 1 66 . 1 . 1 23 23 ASP CA C 13 51.753 0.1 . 1 . . . . . 23 D CA . 52641 1 67 . 1 . 1 23 23 ASP CB C 13 38.233 0.25 . 1 . . . . . 23 D CB . 52641 1 68 . 1 . 1 23 23 ASP N N 15 121.280 0.05 . 1 . . . . . 23 D N . 52641 1 69 . 1 . 1 24 24 GLU H H 1 8.371 0.025 . 1 . . . . . 24 E HN . 52641 1 70 . 1 . 1 24 24 GLU C C 13 172.931 0.05 . 1 . . . . . 24 E C . 52641 1 71 . 1 . 1 24 24 GLU CA C 13 53.315 0.1 . 1 . . . . . 24 E CA . 52641 1 72 . 1 . 1 24 24 GLU CB C 13 27.371 0.25 . 1 . . . . . 24 E CB . 52641 1 73 . 1 . 1 24 24 GLU N N 15 121.091 0.05 . 1 . . . . . 24 E N . 52641 1 74 . 1 . 1 25 25 ALA H H 1 8.284 0.025 . 1 . . . . . 25 A HN . 52641 1 75 . 1 . 1 25 25 ALA CA C 13 47.896 0.1 . 1 . . . . . 25 A CA . 52641 1 76 . 1 . 1 25 25 ALA CB C 13 15.439 0.25 . 1 . . . . . 25 A CB . 52641 1 77 . 1 . 1 25 25 ALA N N 15 126.525 0.05 . 1 . . . . . 25 A N . 52641 1 78 . 1 . 1 26 26 PRO C C 13 174.011 0.05 . 1 . . . . . 26 P C . 52641 1 79 . 1 . 1 27 27 VAL H H 1 8.220 0.025 . 1 . . . . . 27 V HN . 52641 1 80 . 1 . 1 27 27 VAL C C 13 173.422 0.05 . 1 . . . . . 27 V C . 52641 1 81 . 1 . 1 27 27 VAL CA C 13 59.554 0.1 . 1 . . . . . 27 V CA . 52641 1 82 . 1 . 1 27 27 VAL CB C 13 30.219 0.25 . 1 . . . . . 27 V CB . 52641 1 83 . 1 . 1 27 27 VAL N N 15 120.809 0.05 . 1 . . . . . 27 V N . 52641 1 84 . 1 . 1 28 28 LEU H H 1 8.345 0.025 . 1 . . . . . 28 L HN . 52641 1 85 . 1 . 1 28 28 LEU C C 13 174.136 0.05 . 1 . . . . . 28 L C . 52641 1 86 . 1 . 1 28 28 LEU CA C 13 52.238 0.1 . 1 . . . . . 28 L CA . 52641 1 87 . 1 . 1 28 28 LEU CB C 13 39.659 0.25 . 1 . . . . . 28 L CB . 52641 1 88 . 1 . 1 28 28 LEU N N 15 126.373 0.05 . 1 . . . . . 28 L N . 52641 1 89 . 1 . 1 29 29 ASN H H 1 8.418 0.025 . 1 . . . . . 29 N HN . 52641 1 90 . 1 . 1 29 29 ASN C C 13 171.985 0.05 . 1 . . . . . 29 N C . 52641 1 91 . 1 . 1 29 29 ASN CA C 13 50.453 0.1 . 1 . . . . . 29 N CA . 52641 1 92 . 1 . 1 29 29 ASN CB C 13 36.241 0.25 . 1 . . . . . 29 N CB . 52641 1 93 . 1 . 1 29 29 ASN N N 15 119.876 0.05 . 1 . . . . . 29 N N . 52641 1 94 . 1 . 1 30 30 ASP H H 1 8.267 0.025 . 1 . . . . . 30 D HN . 52641 1 95 . 1 . 1 30 30 ASP C C 13 173.357 0.05 . 1 . . . . . 30 D C . 52641 1 96 . 1 . 1 30 30 ASP CA C 13 51.430 0.1 . 1 . . . . . 30 D CA . 52641 1 97 . 1 . 1 30 30 ASP CB C 13 37.956 0.25 . 1 . . . . . 30 D CB . 52641 1 98 . 1 . 1 30 30 ASP N N 15 120.651 0.05 . 1 . . . . . 30 D N . 52641 1 99 . 1 . 1 31 31 LYS H H 1 8.184 0.025 . 1 . . . . . 31 K HN . 52641 1 100 . 1 . 1 31 31 LYS C C 13 173.706 0.05 . 1 . . . . . 31 K C . 52641 1 101 . 1 . 1 31 31 LYS CA C 13 53.492 0.1 . 1 . . . . . 31 K CA . 52641 1 102 . 1 . 1 31 31 LYS CB C 13 30.009 0.25 . 1 . . . . . 31 K CB . 52641 1 103 . 1 . 1 31 31 LYS N N 15 121.214 0.05 . 1 . . . . . 31 K N . 52641 1 104 . 1 . 1 32 32 HIS H H 1 8.525 0.025 . 1 . . . . . 32 H HN . 52641 1 105 . 1 . 1 32 32 HIS CA C 13 52.733 0.1 . 1 . . . . . 32 H CA . 52641 1 106 . 1 . 1 32 32 HIS CB C 13 25.809 0.25 . 1 . . . . . 32 H CB . 52641 1 107 . 1 . 1 32 32 HIS N N 15 119.397 0.05 . 1 . . . . . 32 H N . 52641 1 108 . 1 . 1 33 33 LEU H H 1 8.245 0.025 . 1 . . . . . 33 L HN . 52641 1 109 . 1 . 1 33 33 LEU CA C 13 52.225 0.1 . 1 . . . . . 33 L CA . 52641 1 110 . 1 . 1 33 33 LEU CB C 13 39.661 0.25 . 1 . . . . . 33 L CB . 52641 1 111 . 1 . 1 33 33 LEU N N 15 123.190 0.05 . 1 . . . . . 33 L N . 52641 1 112 . 1 . 1 34 34 ASP H H 1 8.421 0.025 . 1 . . . . . 34 D HN . 52641 1 113 . 1 . 1 34 34 ASP C C 13 172.771 0.05 . 1 . . . . . 34 D C . 52641 1 114 . 1 . 1 34 34 ASP CA C 13 51.402 0.1 . 1 . . . . . 34 D CA . 52641 1 115 . 1 . 1 34 34 ASP CB C 13 37.982 0.25 . 1 . . . . . 34 D CB . 52641 1 116 . 1 . 1 34 34 ASP N N 15 121.436 0.05 . 1 . . . . . 34 D N . 52641 1 117 . 1 . 1 35 35 VAL H H 1 7.980 0.025 . 1 . . . . . 35 V HN . 52641 1 118 . 1 . 1 35 35 VAL CA C 13 56.958 0.1 . 1 . . . . . 35 V CA . 52641 1 119 . 1 . 1 35 35 VAL CB C 13 29.973 0.25 . 1 . . . . . 35 V CB . 52641 1 120 . 1 . 1 35 35 VAL N N 15 121.044 0.05 . 1 . . . . . 35 V N . 52641 1 121 . 1 . 1 37 37 ASP H H 1 8.340 0.025 . 1 . . . . . 37 D HN . 52641 1 122 . 1 . 1 37 37 ASP C C 13 173.097 0.05 . 1 . . . . . 37 D C . 52641 1 123 . 1 . 1 37 37 ASP CA C 13 51.474 0.1 . 1 . . . . . 37 D CA . 52641 1 124 . 1 . 1 37 37 ASP CB C 13 37.989 0.25 . 1 . . . . . 37 D CB . 52641 1 125 . 1 . 1 37 37 ASP N N 15 120.147 0.05 . 1 . . . . . 37 D N . 52641 1 126 . 1 . 1 38 38 ILE H H 1 7.966 0.025 . 1 . . . . . 38 I HN . 52641 1 127 . 1 . 1 38 38 ILE C C 13 172.935 0.05 . 1 . . . . . 38 I C . 52641 1 128 . 1 . 1 38 38 ILE CA C 13 58.236 0.1 . 1 . . . . . 38 I CA . 52641 1 129 . 1 . 1 38 38 ILE CB C 13 36.236 0.25 . 1 . . . . . 38 I CB . 52641 1 130 . 1 . 1 38 38 ILE N N 15 120.612 0.05 . 1 . . . . . 38 I N . 52641 1 131 . 1 . 1 39 39 ILE H H 1 8.241 0.025 . 1 . . . . . 39 I HN . 52641 1 132 . 1 . 1 39 39 ILE C C 13 173.243 0.05 . 1 . . . . . 39 I C . 52641 1 133 . 1 . 1 39 39 ILE CA C 13 58.096 0.1 . 1 . . . . . 39 I CA . 52641 1 134 . 1 . 1 39 39 ILE CB C 13 35.591 0.25 . 1 . . . . . 39 I CB . 52641 1 135 . 1 . 1 39 39 ILE N N 15 125.910 0.05 . 1 . . . . . 39 I N . 52641 1 136 . 1 . 1 40 40 ILE H H 1 8.331 0.025 . 1 . . . . . 40 I HN . 52641 1 137 . 1 . 1 40 40 ILE C C 13 173.362 0.05 . 1 . . . . . 40 I C . 52641 1 138 . 1 . 1 40 40 ILE CA C 13 57.845 0.1 . 1 . . . . . 40 I CA . 52641 1 139 . 1 . 1 40 40 ILE CB C 13 35.892 0.25 . 1 . . . . . 40 I CB . 52641 1 140 . 1 . 1 40 40 ILE N N 15 126.629 0.05 . 1 . . . . . 40 I N . 52641 1 141 . 1 . 1 41 41 THR H H 1 8.309 0.025 . 1 . . . . . 41 T HN . 52641 1 142 . 1 . 1 41 41 THR CA C 13 56.941 0.1 . 1 . . . . . 41 T CA . 52641 1 143 . 1 . 1 41 41 THR CB C 13 67.013 0.25 . 1 . . . . . 41 T CB . 52641 1 144 . 1 . 1 41 41 THR N N 15 122.315 0.05 . 1 . . . . . 41 T N . 52641 1 145 . 1 . 1 43 43 PRO C C 13 174.025 0.05 . 1 . . . . . 43 P C . 52641 1 146 . 1 . 1 44 44 THR H H 1 8.226 0.025 . 1 . . . . . 44 T HN . 52641 1 147 . 1 . 1 44 44 THR CA C 13 57.146 0.1 . 1 . . . . . 44 T CA . 52641 1 148 . 1 . 1 44 44 THR CB C 13 67.140 0.25 . 1 . . . . . 44 T CB . 52641 1 149 . 1 . 1 44 44 THR N N 15 116.856 0.05 . 1 . . . . . 44 T N . 52641 1 150 . 1 . 1 45 45 PRO C C 13 174.454 0.05 . 1 . . . . . 45 P C . 52641 1 151 . 1 . 1 46 46 THR H H 1 8.211 0.025 . 1 . . . . . 46 T HN . 52641 1 152 . 1 . 1 46 46 THR C C 13 172.573 0.05 . 1 . . . . . 46 T C . 52641 1 153 . 1 . 1 46 46 THR CA C 13 59.455 0.1 . 1 . . . . . 46 T CA . 52641 1 154 . 1 . 1 46 46 THR CB C 13 67.231 0.25 . 1 . . . . . 46 T CB . 52641 1 155 . 1 . 1 46 46 THR N N 15 114.001 0.05 . 1 . . . . . 46 T N . 52641 1 156 . 1 . 1 47 47 GLY H H 1 8.396 0.025 . 1 . . . . . 47 G HN . 52641 1 157 . 1 . 1 47 47 GLY C C 13 171.294 0.05 . 1 . . . . . 47 G C . 52641 1 158 . 1 . 1 47 47 GLY CA C 13 42.738 0.1 . 1 . . . . . 47 G CA . 52641 1 159 . 1 . 1 47 47 GLY N N 15 110.977 0.05 . 1 . . . . . 47 G N . 52641 1 160 . 1 . 1 48 48 MET H H 1 8.115 0.025 . 1 . . . . . 48 M HN . 52641 1 161 . 1 . 1 48 48 MET C C 13 172.985 0.05 . 1 . . . . . 48 M C . 52641 1 162 . 1 . 1 48 48 MET CA C 13 52.763 0.1 . 1 . . . . . 48 M CA . 52641 1 163 . 1 . 1 48 48 MET CB C 13 30.230 0.25 . 1 . . . . . 48 M CB . 52641 1 164 . 1 . 1 48 48 MET N N 15 119.675 0.05 . 1 . . . . . 48 M N . 52641 1 165 . 1 . 1 49 49 MET H H 1 8.310 0.025 . 1 . . . . . 49 M HN . 52641 1 166 . 1 . 1 49 49 MET C C 13 172.914 0.05 . 1 . . . . . 49 M C . 52641 1 167 . 1 . 1 49 49 MET CA C 13 52.930 0.1 . 1 . . . . . 49 M CA . 52641 1 168 . 1 . 1 49 49 MET CB C 13 30.302 0.25 . 1 . . . . . 49 M CB . 52641 1 169 . 1 . 1 49 49 MET N N 15 121.520 0.05 . 1 . . . . . 49 M N . 52641 1 170 . 1 . 1 50 50 LEU H H 1 8.267 0.025 . 1 . . . . . 50 L HN . 52641 1 171 . 1 . 1 50 50 LEU CA C 13 50.259 0.1 . 1 . . . . . 50 L CA . 52641 1 172 . 1 . 1 50 50 LEU CB C 13 39.012 0.25 . 1 . . . . . 50 L CB . 52641 1 173 . 1 . 1 50 50 LEU N N 15 125.059 0.05 . 1 . . . . . 50 L N . 52641 1 174 . 1 . 1 52 52 ARG H H 1 8.328 0.025 . 1 . . . . . 52 R HN . 52641 1 175 . 1 . 1 52 52 ARG C C 13 173.294 0.05 . 1 . . . . . 52 R C . 52641 1 176 . 1 . 1 52 52 ARG CA C 13 53.566 0.1 . 1 . . . . . 52 R CA . 52641 1 177 . 1 . 1 52 52 ARG CB C 13 29.040 0.25 . 1 . . . . . 52 R CB . 52641 1 178 . 1 . 1 52 52 ARG N N 15 120.565 0.05 . 1 . . . . . 52 R N . 52641 1 179 . 1 . 1 53 53 ASP H H 1 8.322 0.025 . 1 . . . . . 53 D HN . 52641 1 180 . 1 . 1 53 53 ASP CA C 13 51.298 0.1 . 1 . . . . . 53 D CA . 52641 1 181 . 1 . 1 53 53 ASP CB C 13 38.152 0.25 . 1 . . . . . 53 D CB . 52641 1 182 . 1 . 1 53 53 ASP N N 15 120.706 0.05 . 1 . . . . . 53 D N . 52641 1 183 . 1 . 1 54 54 LEU H H 1 8.215 0.025 . 1 . . . . . 54 L HN . 52641 1 184 . 1 . 1 54 54 LEU C C 13 175.370 0.05 . 1 . . . . . 54 L C . 52641 1 185 . 1 . 1 54 54 LEU CA C 13 52.217 0.1 . 1 . . . . . 54 L CA . 52641 1 186 . 1 . 1 54 54 LEU CB C 13 39.676 0.25 . 1 . . . . . 54 L CB . 52641 1 187 . 1 . 1 54 54 LEU N N 15 123.184 0.05 . 1 . . . . . 54 L N . 52641 1 188 . 1 . 1 55 55 GLY H H 1 8.448 0.025 . 1 . . . . . 55 G HN . 52641 1 189 . 1 . 1 55 55 GLY C C 13 171.616 0.05 . 1 . . . . . 55 G C . 52641 1 190 . 1 . 1 55 55 GLY CA C 13 42.815 0.1 . 1 . . . . . 55 G CA . 52641 1 191 . 1 . 1 55 55 GLY N N 15 108.972 0.05 . 1 . . . . . 55 G N . 52641 1 192 . 1 . 1 56 56 SER H H 1 8.082 0.025 . 1 . . . . . 56 S HN . 52641 1 193 . 1 . 1 56 56 SER C C 13 172.129 0.05 . 1 . . . . . 56 S C . 52641 1 194 . 1 . 1 56 56 SER CA C 13 55.620 0.1 . 1 . . . . . 56 S CA . 52641 1 195 . 1 . 1 56 56 SER CB C 13 61.181 0.25 . 1 . . . . . 56 S CB . 52641 1 196 . 1 . 1 56 56 SER N N 15 115.266 0.05 . 1 . . . . . 56 S N . 52641 1 197 . 1 . 1 57 57 THR H H 1 8.183 0.025 . 1 . . . . . 57 T HN . 52641 1 198 . 1 . 1 57 57 THR C C 13 171.638 0.05 . 1 . . . . . 57 T C . 52641 1 199 . 1 . 1 57 57 THR CA C 13 59.473 0.1 . 1 . . . . . 57 T CA . 52641 1 200 . 1 . 1 57 57 THR CB C 13 66.942 0.25 . 1 . . . . . 57 T CB . 52641 1 201 . 1 . 1 57 57 THR N N 15 116.241 0.05 . 1 . . . . . 57 T N . 52641 1 202 . 1 . 1 58 58 VAL H H 1 7.972 0.025 . 1 . . . . . 58 V HN . 52641 1 203 . 1 . 1 58 58 VAL C C 13 172.797 0.05 . 1 . . . . . 58 V C . 52641 1 204 . 1 . 1 58 58 VAL CA C 13 59.715 0.1 . 1 . . . . . 58 V CA . 52641 1 205 . 1 . 1 58 58 VAL CB C 13 30.051 0.25 . 1 . . . . . 58 V CB . 52641 1 206 . 1 . 1 58 58 VAL N N 15 122.106 0.05 . 1 . . . . . 58 V N . 52641 1 207 . 1 . 1 59 59 TRP H H 1 8.166 0.025 . 1 . . . . . 59 W HN . 52641 1 208 . 1 . 1 59 59 TRP C C 13 173.016 0.05 . 1 . . . . . 59 W C . 52641 1 209 . 1 . 1 59 59 TRP CA C 13 54.404 0.1 . 1 . . . . . 59 W CA . 52641 1 210 . 1 . 1 59 59 TRP CB C 13 26.830 0.25 . 1 . . . . . 59 W CB . 52641 1 211 . 1 . 1 59 59 TRP N N 15 124.912 0.05 . 1 . . . . . 59 W N . 52641 1 212 . 1 . 1 60 60 LEU H H 1 7.928 0.025 . 1 . . . . . 60 L HN . 52641 1 213 . 1 . 1 60 60 LEU C C 13 173.699 0.05 . 1 . . . . . 60 L C . 52641 1 214 . 1 . 1 60 60 LEU CA C 13 52.201 0.1 . 1 . . . . . 60 L CA . 52641 1 215 . 1 . 1 60 60 LEU CB C 13 40.108 0.25 . 1 . . . . . 60 L CB . 52641 1 216 . 1 . 1 60 60 LEU N N 15 124.286 0.05 . 1 . . . . . 60 L N . 52641 1 217 . 1 . 1 61 61 ASP H H 1 8.138 0.025 . 1 . . . . . 61 D HN . 52641 1 218 . 1 . 1 61 61 ASP CA C 13 51.261 0.1 . 1 . . . . . 61 D CA . 52641 1 219 . 1 . 1 61 61 ASP CB C 13 37.999 0.25 . 1 . . . . . 61 D CB . 52641 1 220 . 1 . 1 61 61 ASP N N 15 120.745 0.05 . 1 . . . . . 61 D N . 52641 1 221 . 1 . 1 62 62 GLU H H 1 8.423 0.025 . 1 . . . . . 62 E HN . 52641 1 222 . 1 . 1 62 62 GLU C C 13 174.118 0.05 . 1 . . . . . 62 E C . 52641 1 223 . 1 . 1 62 62 GLU CA C 13 53.865 0.1 . 1 . . . . . 62 E CA . 52641 1 224 . 1 . 1 62 62 GLU CB C 13 26.769 0.25 . 1 . . . . . 62 E CB . 52641 1 225 . 1 . 1 62 62 GLU N N 15 121.382 0.05 . 1 . . . . . 62 E N . 52641 1 226 . 1 . 1 63 63 THR H H 1 8.248 0.025 . 1 . . . . . 63 T HN . 52641 1 227 . 1 . 1 63 63 THR C C 13 172.709 0.05 . 1 . . . . . 63 T C . 52641 1 228 . 1 . 1 63 63 THR CA C 13 59.979 0.1 . 1 . . . . . 63 T CA . 52641 1 229 . 1 . 1 63 63 THR CB C 13 67.166 0.25 . 1 . . . . . 63 T CB . 52641 1 230 . 1 . 1 63 63 THR N N 15 113.939 0.05 . 1 . . . . . 63 T N . 52641 1 231 . 1 . 1 64 64 GLY H H 1 8.352 0.025 . 1 . . . . . 64 G HN . 52641 1 232 . 1 . 1 64 64 GLY C C 13 171.340 0.05 . 1 . . . . . 64 G C . 52641 1 233 . 1 . 1 64 64 GLY CA C 13 42.704 0.1 . 1 . . . . . 64 G CA . 52641 1 234 . 1 . 1 64 64 GLY N N 15 111.207 0.05 . 1 . . . . . 64 G N . 52641 1 235 . 1 . 1 65 65 SER H H 1 8.117 0.025 . 1 . . . . . 65 S HN . 52641 1 236 . 1 . 1 65 65 SER CA C 13 55.514 0.1 . 1 . . . . . 65 S CA . 52641 1 237 . 1 . 1 65 65 SER CB C 13 61.243 0.25 . 1 . . . . . 65 S CB . 52641 1 238 . 1 . 1 65 65 SER N N 15 115.391 0.05 . 1 . . . . . 65 S N . 52641 1 239 . 1 . 1 66 66 CYS H H 1 8.342 0.025 . 1 . . . . . 66 C HN . 52641 1 240 . 1 . 1 66 66 CYS CA C 13 53.528 0.1 . 1 . . . . . 66 C CA . 52641 1 241 . 1 . 1 66 66 CYS CB C 13 39.225 0.25 . 1 . . . . . 66 C CB . 52641 1 242 . 1 . 1 66 66 CYS N N 15 120.062 0.05 . 1 . . . . . 66 C N . 52641 1 243 . 1 . 1 68 68 ASP H H 1 8.326 0.025 . 1 . . . . . 68 D HN . 52641 1 244 . 1 . 1 68 68 ASP CA C 13 51.454 0.1 . 1 . . . . . 68 D CA . 52641 1 245 . 1 . 1 68 68 ASP CB C 13 37.984 0.25 . 1 . . . . . 68 D CB . 52641 1 246 . 1 . 1 68 68 ASP N N 15 120.070 0.05 . 1 . . . . . 68 D N . 52641 1 247 . 1 . 1 69 69 ASP H H 1 8.251 0.025 . 1 . . . . . 69 D HN . 52641 1 248 . 1 . 1 69 69 ASP C C 13 173.876 0.05 . 1 . . . . . 69 D C . 52641 1 249 . 1 . 1 69 69 ASP CA C 13 51.466 0.1 . 1 . . . . . 69 D CA . 52641 1 250 . 1 . 1 69 69 ASP CB C 13 37.864 0.25 . 1 . . . . . 69 D CB . 52641 1 251 . 1 . 1 69 69 ASP N N 15 120.553 0.05 . 1 . . . . . 69 D N . 52641 1 252 . 1 . 1 70 70 GLY H H 1 8.353 0.025 . 1 . . . . . 70 G HN . 52641 1 253 . 1 . 1 70 70 GLY C C 13 171.342 0.05 . 1 . . . . . 70 G C . 52641 1 254 . 1 . 1 70 70 GLY CA C 13 42.760 0.1 . 1 . . . . . 70 G CA . 52641 1 255 . 1 . 1 70 70 GLY N N 15 108.891 0.05 . 1 . . . . . 70 G N . 52641 1 256 . 1 . 1 71 71 GLU H H 1 8.102 0.025 . 1 . . . . . 71 E HN . 52641 1 257 . 1 . 1 71 71 GLU CA C 13 53.310 0.1 . 1 . . . . . 71 E CA . 52641 1 258 . 1 . 1 71 71 GLU CB C 13 26.996 0.25 . 1 . . . . . 71 E CB . 52641 1 259 . 1 . 1 71 71 GLU N N 15 120.076 0.05 . 1 . . . . . 71 E N . 52641 1 260 . 1 . 1 72 72 ILE H H 1 8.149 0.025 . 1 . . . . . 72 I HN . 52641 1 261 . 1 . 1 72 72 ILE C C 13 172.878 0.05 . 1 . . . . . 72 I C . 52641 1 262 . 1 . 1 72 72 ILE CA C 13 58.051 0.1 . 1 . . . . . 72 I CA . 52641 1 263 . 1 . 1 72 72 ILE CB C 13 36.299 0.25 . 1 . . . . . 72 I CB . 52641 1 264 . 1 . 1 72 72 ILE N N 15 122.123 0.05 . 1 . . . . . 72 I N . 52641 1 265 . 1 . 1 73 73 ASP H H 1 8.515 0.025 . 1 . . . . . 73 D HN . 52641 1 266 . 1 . 1 73 73 ASP CA C 13 49.022 0.1 . 1 . . . . . 73 D CA . 52641 1 267 . 1 . 1 73 73 ASP CB C 13 37.802 0.25 . 1 . . . . . 73 D CB . 52641 1 268 . 1 . 1 73 73 ASP N N 15 125.791 0.05 . 1 . . . . . 73 D N . 52641 1 269 . 1 . 1 74 74 PRO C C 13 174.271 0.05 . 1 . . . . . 74 P C . 52641 1 270 . 1 . 1 75 75 GLU H H 1 8.365 0.025 . 1 . . . . . 75 E HN . 52641 1 271 . 1 . 1 75 75 GLU C C 13 172.550 0.05 . 1 . . . . . 75 E C . 52641 1 272 . 1 . 1 75 75 GLU CA C 13 53.257 0.1 . 1 . . . . . 75 E CA . 52641 1 273 . 1 . 1 75 75 GLU CB C 13 26.806 0.25 . 1 . . . . . 75 E CB . 52641 1 274 . 1 . 1 75 75 GLU N N 15 119.738 0.05 . 1 . . . . . 75 E N . 52641 1 275 . 1 . 1 76 76 ALA H H 1 7.736 0.025 . 1 . . . . . 76 A HN . 52641 1 276 . 1 . 1 76 76 ALA CA C 13 51.042 0.1 . 1 . . . . . 76 A CA . 52641 1 277 . 1 . 1 76 76 ALA CB C 13 17.292 0.25 . 1 . . . . . 76 A CB . 52641 1 278 . 1 . 1 76 76 ALA N N 15 129.676 0.05 . 1 . . . . . 76 A N . 52641 1 stop_ save_