data_50905 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50905 _Entry.Title ; TCPTP residues 303-387 RK variant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-20 _Entry.Accession_date 2021-04-20 _Entry.Last_release_date 2021-04-20 _Entry.Original_release_date 2021-04-20 _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 Jai Singh . Prakash . . 50905 2 Yang Li . . . . 50905 3 Wolfgang Peti . . . . 50905 4 Tzu-Ching Meng . . . . 50905 5 Rebecca Page . . . . 50905 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50905 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 149 50905 '15N chemical shifts' 77 50905 '1H chemical shifts' 77 50905 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-03-24 2021-04-20 update BMRB 'update entry citation' 50905 1 . . 2021-11-10 2021-04-20 original author 'original release' 50905 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50903 'TCPTP residues 1-302' 50905 BMRB 50904 'TCPTP residues 303-387' 50905 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50905 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35013194 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The catalytic activity of TCPTP is auto-regulated by its intrinsically disordered tail and activated by Integrin alpha-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 94 _Citation.Page_last 94 _Citation.Year 2022 _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 'Jai Prakash' Singh J. P. . . 50905 1 2 Yang Li Y. . . . 50905 1 3 Yi-Yun Chen Y. Y. . . 50905 1 4 'Shang-Te Danny' Hsu S. D. . . 50905 1 5 Rebecca Page R. . . . 50905 1 6 Wolfgang Peti W. . . . 50905 1 7 Tzu-Ching Meng T. C. . . 50905 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50905 _Assembly.ID 1 _Assembly.Name 'TCPTP residues 303-387 RK variant' _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 'TCPTP residues 303-387 RK variant' 1 $entity_1 . . yes native no no . . . 50905 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50905 _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 ; GHMGSHSPNKIMTEKYNGNR IGLEEEKLTGDRCTGLSSKM QDTMEENSESALRKRIREDR KATTAQKVQQMKQRLRKRKR KRKRPRLTDT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'His 6, Ser 7 are His 303, Ser 304 in TCPTP sequence.' _Entity.Polymer_author_seq_details 'The first five amino acids GHMGS are from cloning vector, TCPTP sequence starts after the GHMGS.' _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 90 _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 'E374R, N375K, E376R, N377K' _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 UNP P17706-2 . . . . . . . . . . . . . . . . 50905 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 50905 1 2 . HIS . 50905 1 3 . MET . 50905 1 4 . GLY . 50905 1 5 . SER . 50905 1 6 . HIS . 50905 1 7 . SER . 50905 1 8 . PRO . 50905 1 9 . ASN . 50905 1 10 . LYS . 50905 1 11 . ILE . 50905 1 12 . MET . 50905 1 13 . THR . 50905 1 14 . GLU . 50905 1 15 . LYS . 50905 1 16 . TYR . 50905 1 17 . ASN . 50905 1 18 . GLY . 50905 1 19 . ASN . 50905 1 20 . ARG . 50905 1 21 . ILE . 50905 1 22 . GLY . 50905 1 23 . LEU . 50905 1 24 . GLU . 50905 1 25 . GLU . 50905 1 26 . GLU . 50905 1 27 . LYS . 50905 1 28 . LEU . 50905 1 29 . THR . 50905 1 30 . GLY . 50905 1 31 . ASP . 50905 1 32 . ARG . 50905 1 33 . CYS . 50905 1 34 . THR . 50905 1 35 . GLY . 50905 1 36 . LEU . 50905 1 37 . SER . 50905 1 38 . SER . 50905 1 39 . LYS . 50905 1 40 . MET . 50905 1 41 . GLN . 50905 1 42 . ASP . 50905 1 43 . THR . 50905 1 44 . MET . 50905 1 45 . GLU . 50905 1 46 . GLU . 50905 1 47 . ASN . 50905 1 48 . SER . 50905 1 49 . GLU . 50905 1 50 . SER . 50905 1 51 . ALA . 50905 1 52 . LEU . 50905 1 53 . ARG . 50905 1 54 . LYS . 50905 1 55 . ARG . 50905 1 56 . ILE . 50905 1 57 . ARG . 50905 1 58 . GLU . 50905 1 59 . ASP . 50905 1 60 . ARG . 50905 1 61 . LYS . 50905 1 62 . ALA . 50905 1 63 . THR . 50905 1 64 . THR . 50905 1 65 . ALA . 50905 1 66 . GLN . 50905 1 67 . LYS . 50905 1 68 . VAL . 50905 1 69 . GLN . 50905 1 70 . GLN . 50905 1 71 . MET . 50905 1 72 . LYS . 50905 1 73 . GLN . 50905 1 74 . ARG . 50905 1 75 . LEU . 50905 1 76 . ARG . 50905 1 77 . LYS . 50905 1 78 . ARG . 50905 1 79 . LYS . 50905 1 80 . ARG . 50905 1 81 . LYS . 50905 1 82 . ARG . 50905 1 83 . LYS . 50905 1 84 . ARG . 50905 1 85 . PRO . 50905 1 86 . ARG . 50905 1 87 . LEU . 50905 1 88 . THR . 50905 1 89 . ASP . 50905 1 90 . THR . 50905 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 50905 1 . HIS 2 2 50905 1 . MET 3 3 50905 1 . GLY 4 4 50905 1 . SER 5 5 50905 1 . HIS 6 6 50905 1 . SER 7 7 50905 1 . PRO 8 8 50905 1 . ASN 9 9 50905 1 . LYS 10 10 50905 1 . ILE 11 11 50905 1 . MET 12 12 50905 1 . THR 13 13 50905 1 . GLU 14 14 50905 1 . LYS 15 15 50905 1 . TYR 16 16 50905 1 . ASN 17 17 50905 1 . GLY 18 18 50905 1 . ASN 19 19 50905 1 . ARG 20 20 50905 1 . ILE 21 21 50905 1 . GLY 22 22 50905 1 . LEU 23 23 50905 1 . GLU 24 24 50905 1 . GLU 25 25 50905 1 . GLU 26 26 50905 1 . LYS 27 27 50905 1 . LEU 28 28 50905 1 . THR 29 29 50905 1 . GLY 30 30 50905 1 . ASP 31 31 50905 1 . ARG 32 32 50905 1 . CYS 33 33 50905 1 . THR 34 34 50905 1 . GLY 35 35 50905 1 . LEU 36 36 50905 1 . SER 37 37 50905 1 . SER 38 38 50905 1 . LYS 39 39 50905 1 . MET 40 40 50905 1 . GLN 41 41 50905 1 . ASP 42 42 50905 1 . THR 43 43 50905 1 . MET 44 44 50905 1 . GLU 45 45 50905 1 . GLU 46 46 50905 1 . ASN 47 47 50905 1 . SER 48 48 50905 1 . GLU 49 49 50905 1 . SER 50 50 50905 1 . ALA 51 51 50905 1 . LEU 52 52 50905 1 . ARG 53 53 50905 1 . LYS 54 54 50905 1 . ARG 55 55 50905 1 . ILE 56 56 50905 1 . ARG 57 57 50905 1 . GLU 58 58 50905 1 . ASP 59 59 50905 1 . ARG 60 60 50905 1 . LYS 61 61 50905 1 . ALA 62 62 50905 1 . THR 63 63 50905 1 . THR 64 64 50905 1 . ALA 65 65 50905 1 . GLN 66 66 50905 1 . LYS 67 67 50905 1 . VAL 68 68 50905 1 . GLN 69 69 50905 1 . GLN 70 70 50905 1 . MET 71 71 50905 1 . LYS 72 72 50905 1 . GLN 73 73 50905 1 . ARG 74 74 50905 1 . LEU 75 75 50905 1 . ARG 76 76 50905 1 . LYS 77 77 50905 1 . ARG 78 78 50905 1 . LYS 79 79 50905 1 . ARG 80 80 50905 1 . LYS 81 81 50905 1 . ARG 82 82 50905 1 . LYS 83 83 50905 1 . ARG 84 84 50905 1 . PRO 85 85 50905 1 . ARG 86 86 50905 1 . LEU 87 87 50905 1 . THR 88 88 50905 1 . ASP 89 89 50905 1 . THR 90 90 50905 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 50905 _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 . . . . . . . . . . . . . 50905 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 50905 _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 . . pTHMT . . . 50905 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50905 _Sample.ID 1 _Sample.Name TCPTP_303-387_RK _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 'TCPTP residues 303-387 RK variant' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 600 . . uM . . . . 50905 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50905 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50905 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50905 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 50905 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition_1 _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' 170 . mM 50905 1 pH 6.8 . pH 50905 1 pressure 1 . atm 50905 1 temperature 283 . K 50905 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50905 _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 . 50905 1 processing . 50905 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50905 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50905 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50905 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50905 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50905 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name burker_800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50905 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50905 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50905 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50905 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50905 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50905 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 50905 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50905 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50905 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50905 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 50905 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TCPTP residues 303-387 RK variant' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50905 1 2 '3D HNCA' . . . 50905 1 3 '3D HNCACB' . . . 50905 1 4 '3D HN(CO)CA' . . . 50905 1 5 '3D CBCA(CO)NH' . . . 50905 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 . . 50905 1 2 $software_2 . . 50905 1 3 $software_3 . . 50905 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET H H 1 8.396 0.020 . 1 . . . . . 3 MET H . 50905 1 2 . 1 . 1 3 3 MET CA C 13 55.872 0.3 . 1 . . . . . 3 MET CA . 50905 1 3 . 1 . 1 3 3 MET CB C 13 32.598 0.3 . 1 . . . . . 3 MET CB . 50905 1 4 . 1 . 1 3 3 MET N N 15 122.494 0.2 . 1 . . . . . 3 MET N . 50905 1 5 . 1 . 1 4 4 GLY H H 1 8.297 0.020 . 1 . . . . . 4 GLY H . 50905 1 6 . 1 . 1 4 4 GLY CA C 13 45.427 0.3 . 1 . . . . . 4 GLY CA . 50905 1 7 . 1 . 1 4 4 GLY N N 15 110.296 0.2 . 1 . . . . . 4 GLY N . 50905 1 8 . 1 . 1 5 5 SER H H 1 8.067 0.020 . 1 . . . . . 5 SER H . 50905 1 9 . 1 . 1 5 5 SER CA C 13 58.711 0.3 . 1 . . . . . 5 SER CA . 50905 1 10 . 1 . 1 5 5 SER CB C 13 63.99 0.3 . 1 . . . . . 5 SER CB . 50905 1 11 . 1 . 1 5 5 SER N N 15 115.538 0.2 . 1 . . . . . 5 SER N . 50905 1 12 . 1 . 1 7 7 SER H H 1 8.105 0.020 . 1 . . . . . 7 SER H . 50905 1 13 . 1 . 1 7 7 SER CA C 13 56.44 0.3 . 1 . . . . . 7 SER CA . 50905 1 14 . 1 . 1 7 7 SER CB C 13 63.536 0.3 . 1 . . . . . 7 SER CB . 50905 1 15 . 1 . 1 7 7 SER N N 15 118.514 0.2 . 1 . . . . . 7 SER N . 50905 1 16 . 1 . 1 9 9 ASN H H 1 8.245 0.020 . 1 . . . . . 9 ASN H . 50905 1 17 . 1 . 1 9 9 ASN CA C 13 53.545 0.3 . 1 . . . . . 9 ASN CA . 50905 1 18 . 1 . 1 9 9 ASN CB C 13 38.899 0.3 . 1 . . . . . 9 ASN CB . 50905 1 19 . 1 . 1 9 9 ASN N N 15 118.305 0.2 . 1 . . . . . 9 ASN N . 50905 1 20 . 1 . 1 10 10 LYS H H 1 8.029 0.020 . 1 . . . . . 10 LYS H . 50905 1 21 . 1 . 1 10 10 LYS CA C 13 56.694 0.3 . 1 . . . . . 10 LYS CA . 50905 1 22 . 1 . 1 10 10 LYS CB C 13 33.238 0.3 . 1 . . . . . 10 LYS CB . 50905 1 23 . 1 . 1 10 10 LYS N N 15 122.006 0.2 . 1 . . . . . 10 LYS N . 50905 1 24 . 1 . 1 11 11 ILE H H 1 8.03 0.020 . 1 . . . . . 11 ILE H . 50905 1 25 . 1 . 1 11 11 ILE CA C 13 61.663 0.3 . 1 . . . . . 11 ILE CA . 50905 1 26 . 1 . 1 11 11 ILE CB C 13 38.615 0.3 . 1 . . . . . 11 ILE CB . 50905 1 27 . 1 . 1 11 11 ILE N N 15 122.435 0.2 . 1 . . . . . 11 ILE N . 50905 1 28 . 1 . 1 12 12 MET H H 1 8.336 0.020 . 1 . . . . . 12 MET H . 50905 1 29 . 1 . 1 12 12 MET CA C 13 55.589 0.3 . 1 . . . . . 12 MET CA . 50905 1 30 . 1 . 1 12 12 MET CB C 13 32.881 0.3 . 1 . . . . . 12 MET CB . 50905 1 31 . 1 . 1 12 12 MET N N 15 124.755 0.2 . 1 . . . . . 12 MET N . 50905 1 32 . 1 . 1 13 13 THR H H 1 7.96 0.020 . 1 . . . . . 13 THR H . 50905 1 33 . 1 . 1 13 13 THR CA C 13 62.401 0.3 . 1 . . . . . 13 THR CA . 50905 1 34 . 1 . 1 13 13 THR CB C 13 70.064 0.3 . 1 . . . . . 13 THR CB . 50905 1 35 . 1 . 1 13 13 THR N N 15 115.388 0.2 . 1 . . . . . 13 THR N . 50905 1 36 . 1 . 1 14 14 GLU H H 1 8.23 0.020 . 1 . . . . . 14 GLU H . 50905 1 37 . 1 . 1 14 14 GLU CA C 13 56.327 0.3 . 1 . . . . . 14 GLU CA . 50905 1 38 . 1 . 1 14 14 GLU CB C 13 32.881 0.3 . 1 . . . . . 14 GLU CB . 50905 1 39 . 1 . 1 14 14 GLU N N 15 122.113 0.2 . 1 . . . . . 14 GLU N . 50905 1 40 . 1 . 1 15 15 LYS H H 1 8.236 0.020 . 1 . . . . . 15 LYS H . 50905 1 41 . 1 . 1 15 15 LYS CA C 13 57.235 0.3 . 1 . . . . . 15 LYS CA . 50905 1 42 . 1 . 1 15 15 LYS CB C 13 33.165 0.3 . 1 . . . . . 15 LYS CB . 50905 1 43 . 1 . 1 15 15 LYS N N 15 121.985 0.2 . 1 . . . . . 15 LYS N . 50905 1 44 . 1 . 1 16 16 TYR H H 1 8.129 0.020 . 1 . . . . . 16 TYR H . 50905 1 45 . 1 . 1 16 16 TYR CA C 13 58.37 0.3 . 1 . . . . . 16 TYR CA . 50905 1 46 . 1 . 1 16 16 TYR CB C 13 38.899 0.3 . 1 . . . . . 16 TYR CB . 50905 1 47 . 1 . 1 16 16 TYR N N 15 121.5 0.2 . 1 . . . . . 16 TYR N . 50905 1 48 . 1 . 1 17 17 ASN H H 1 8.176 0.020 . 1 . . . . . 17 ASN H . 50905 1 49 . 1 . 1 17 17 ASN CA C 13 53.261 0.3 . 1 . . . . . 17 ASN CA . 50905 1 50 . 1 . 1 17 17 ASN CB C 13 38.956 0.3 . 1 . . . . . 17 ASN CB . 50905 1 51 . 1 . 1 17 17 ASN N N 15 122 0.2 . 1 . . . . . 17 ASN N . 50905 1 52 . 1 . 1 18 18 GLY H H 1 7.524 0.020 . 1 . . . . . 18 GLY H . 50905 1 53 . 1 . 1 18 18 GLY CA C 13 45.768 0.3 . 1 . . . . . 18 GLY CA . 50905 1 54 . 1 . 1 18 18 GLY N N 15 108.438 0.2 . 1 . . . . . 18 GLY N . 50905 1 55 . 1 . 1 19 19 ASN H H 1 8.097 0.020 . 1 . . . . . 19 ASN H . 50905 1 56 . 1 . 1 19 19 ASN CA C 13 53.545 0.3 . 1 . . . . . 19 ASN CA . 50905 1 57 . 1 . 1 19 19 ASN CB C 13 38.956 0.3 . 1 . . . . . 19 ASN CB . 50905 1 58 . 1 . 1 19 19 ASN N N 15 118.136 0.2 . 1 . . . . . 19 ASN N . 50905 1 59 . 1 . 1 20 20 ARG H H 1 8.104 0.020 . 1 . . . . . 20 ARG H . 50905 1 60 . 1 . 1 20 20 ARG CA C 13 56.44 0.3 . 1 . . . . . 20 ARG CA . 50905 1 61 . 1 . 1 20 20 ARG CB C 13 30.781 0.3 . 1 . . . . . 20 ARG CB . 50905 1 62 . 1 . 1 20 20 ARG N N 15 121.246 0.2 . 1 . . . . . 20 ARG N . 50905 1 63 . 1 . 1 21 21 ILE H H 1 8.036 0.020 . 1 . . . . . 21 ILE H . 50905 1 64 . 1 . 1 21 21 ILE CA C 13 61.725 0.3 . 1 . . . . . 21 ILE CA . 50905 1 65 . 1 . 1 21 21 ILE CB C 13 33.165 0.3 . 1 . . . . . 21 ILE CB . 50905 1 66 . 1 . 1 21 21 ILE N N 15 122.182 0.2 . 1 . . . . . 21 ILE N . 50905 1 67 . 1 . 1 22 22 GLY H H 1 8.402 0.020 . 1 . . . . . 22 GLY H . 50905 1 68 . 1 . 1 22 22 GLY CA C 13 45.541 0.3 . 1 . . . . . 22 GLY CA . 50905 1 69 . 1 . 1 22 22 GLY N N 15 113.181 0.2 . 1 . . . . . 22 GLY N . 50905 1 70 . 1 . 1 23 23 LEU H H 1 7.989 0.020 . 1 . . . . . 23 LEU H . 50905 1 71 . 1 . 1 23 23 LEU CA C 13 55.589 0.3 . 1 . . . . . 23 LEU CA . 50905 1 72 . 1 . 1 23 23 LEU CB C 13 42.702 0.3 . 1 . . . . . 23 LEU CB . 50905 1 73 . 1 . 1 23 23 LEU N N 15 121.597 0.2 . 1 . . . . . 23 LEU N . 50905 1 74 . 1 . 1 24 24 GLU H H 1 8.382 0.020 . 1 . . . . . 24 GLU H . 50905 1 75 . 1 . 1 24 24 GLU CA C 13 57.292 0.3 . 1 . . . . . 24 GLU CA . 50905 1 76 . 1 . 1 24 24 GLU CB C 13 30.156 0.3 . 1 . . . . . 24 GLU CB . 50905 1 77 . 1 . 1 24 24 GLU N N 15 121.159 0.2 . 1 . . . . . 24 GLU N . 50905 1 78 . 1 . 1 25 25 GLU H H 1 8.342 0.020 . 1 . . . . . 25 GLU H . 50905 1 79 . 1 . 1 25 25 GLU CA C 13 57.405 0.3 . 1 . . . . . 25 GLU CA . 50905 1 80 . 1 . 1 25 25 GLU CB C 13 30.384 0.3 . 1 . . . . . 25 GLU CB . 50905 1 81 . 1 . 1 25 25 GLU N N 15 122.053 0.2 . 1 . . . . . 25 GLU N . 50905 1 82 . 1 . 1 26 26 GLU H H 1 8.252 0.020 . 1 . . . . . 26 GLU H . 50905 1 83 . 1 . 1 26 26 GLU CA C 13 57.235 0.3 . 1 . . . . . 26 GLU CA . 50905 1 84 . 1 . 1 26 26 GLU CB C 13 30.384 0.3 . 1 . . . . . 26 GLU CB . 50905 1 85 . 1 . 1 26 26 GLU N N 15 122.032 0.2 . 1 . . . . . 26 GLU N . 50905 1 86 . 1 . 1 27 27 LYS H H 1 8.126 0.020 . 1 . . . . . 27 LYS H . 50905 1 87 . 1 . 1 27 27 LYS CA C 13 56.667 0.3 . 1 . . . . . 27 LYS CA . 50905 1 88 . 1 . 1 27 27 LYS CB C 13 33.052 0.3 . 1 . . . . . 27 LYS CB . 50905 1 89 . 1 . 1 27 27 LYS N N 15 122.21 0.2 . 1 . . . . . 27 LYS N . 50905 1 90 . 1 . 1 28 28 LEU H H 1 8.161 0.020 . 1 . . . . . 28 LEU H . 50905 1 91 . 1 . 1 28 28 LEU CA C 13 55.418 0.3 . 1 . . . . . 28 LEU CA . 50905 1 92 . 1 . 1 28 28 LEU CB C 13 42.418 0.3 . 1 . . . . . 28 LEU CB . 50905 1 93 . 1 . 1 28 28 LEU N N 15 123.001 0.2 . 1 . . . . . 28 LEU N . 50905 1 94 . 1 . 1 29 29 THR H H 1 7.916 0.020 . 1 . . . . . 29 THR H . 50905 1 95 . 1 . 1 29 29 THR CA C 13 62.003 0.3 . 1 . . . . . 29 THR CA . 50905 1 96 . 1 . 1 29 29 THR CB C 13 70.291 0.3 . 1 . . . . . 29 THR CB . 50905 1 97 . 1 . 1 29 29 THR N N 15 113.563 0.2 . 1 . . . . . 29 THR N . 50905 1 98 . 1 . 1 30 30 GLY H H 1 8.21 0.020 . 1 . . . . . 30 GLY H . 50905 1 99 . 1 . 1 30 30 GLY CA C 13 45.541 0.3 . 1 . . . . . 30 GLY CA . 50905 1 100 . 1 . 1 30 30 GLY N N 15 110.527 0.2 . 1 . . . . . 30 GLY N . 50905 1 101 . 1 . 1 31 31 ASP H H 1 8.161 0.020 . 1 . . . . . 31 ASP H . 50905 1 102 . 1 . 1 31 31 ASP CA C 13 54.794 0.3 . 1 . . . . . 31 ASP CA . 50905 1 103 . 1 . 1 31 31 ASP CB C 13 41.34 0.3 . 1 . . . . . 31 ASP CB . 50905 1 104 . 1 . 1 31 31 ASP N N 15 120.592 0.2 . 1 . . . . . 31 ASP N . 50905 1 105 . 1 . 1 32 32 ARG H H 1 8.161 0.020 . 1 . . . . . 32 ARG H . 50905 1 106 . 1 . 1 32 32 ARG CA C 13 56.383 0.3 . 1 . . . . . 32 ARG CA . 50905 1 107 . 1 . 1 32 32 ARG CB C 13 30.781 0.3 . 1 . . . . . 32 ARG CB . 50905 1 108 . 1 . 1 32 32 ARG N N 15 120.726 0.2 . 1 . . . . . 32 ARG N . 50905 1 109 . 1 . 1 33 33 CYS H H 1 8.261 0.020 . 1 . . . . . 33 CYS H . 50905 1 110 . 1 . 1 33 33 CYS CA C 13 59.222 0.3 . 1 . . . . . 33 CYS CA . 50905 1 111 . 1 . 1 33 33 CYS CB C 13 28.113 0.3 . 1 . . . . . 33 CYS CB . 50905 1 112 . 1 . 1 33 33 CYS N N 15 120.059 0.2 . 1 . . . . . 33 CYS N . 50905 1 113 . 1 . 1 34 34 THR H H 1 8.107 0.020 . 1 . . . . . 34 THR H . 50905 1 114 . 1 . 1 34 34 THR CA C 13 62.401 0.3 . 1 . . . . . 34 THR CA . 50905 1 115 . 1 . 1 34 34 THR CB C 13 70.008 0.3 . 1 . . . . . 34 THR CB . 50905 1 116 . 1 . 1 34 34 THR N N 15 115.883 0.2 . 1 . . . . . 34 THR N . 50905 1 117 . 1 . 1 35 35 GLY H H 1 8.316 0.020 . 1 . . . . . 35 GLY H . 50905 1 118 . 1 . 1 35 35 GLY CA C 13 45.597 0.3 . 1 . . . . . 35 GLY CA . 50905 1 119 . 1 . 1 35 35 GLY N N 15 111.332 0.2 . 1 . . . . . 35 GLY N . 50905 1 120 . 1 . 1 36 36 LEU H H 1 7.926 0.020 . 1 . . . . . 36 LEU H . 50905 1 121 . 1 . 1 36 36 LEU CA C 13 55.645 0.3 . 1 . . . . . 36 LEU CA . 50905 1 122 . 1 . 1 36 36 LEU CB C 13 42.702 0.3 . 1 . . . . . 36 LEU CB . 50905 1 123 . 1 . 1 36 36 LEU N N 15 121.466 0.2 . 1 . . . . . 36 LEU N . 50905 1 124 . 1 . 1 37 37 SER H H 1 8.219 0.020 . 1 . . . . . 37 SER H . 50905 1 125 . 1 . 1 37 37 SER CA C 13 58.938 0.3 . 1 . . . . . 37 SER CA . 50905 1 126 . 1 . 1 37 37 SER CB C 13 63.99 0.3 . 1 . . . . . 37 SER CB . 50905 1 127 . 1 . 1 37 37 SER N N 15 116.469 0.2 . 1 . . . . . 37 SER N . 50905 1 128 . 1 . 1 38 38 SER H H 1 8.184 0.020 . 1 . . . . . 38 SER H . 50905 1 129 . 1 . 1 38 38 SER CA C 13 58.995 0.3 . 1 . . . . . 38 SER CA . 50905 1 130 . 1 . 1 38 38 SER CB C 13 63.933 0.3 . 1 . . . . . 38 SER CB . 50905 1 131 . 1 . 1 38 38 SER N N 15 117.835 0.2 . 1 . . . . . 38 SER N . 50905 1 132 . 1 . 1 39 39 LYS H H 1 8.082 0.020 . 1 . . . . . 39 LYS H . 50905 1 133 . 1 . 1 39 39 LYS CA C 13 56.837 0.3 . 1 . . . . . 39 LYS CA . 50905 1 134 . 1 . 1 39 39 LYS CB C 13 33.052 0.3 . 1 . . . . . 39 LYS CB . 50905 1 135 . 1 . 1 39 39 LYS N N 15 122.617 0.2 . 1 . . . . . 39 LYS N . 50905 1 136 . 1 . 1 40 40 MET H H 1 8.155 0.020 . 1 . . . . . 40 MET H . 50905 1 137 . 1 . 1 40 40 MET CA C 13 56.27 0.3 . 1 . . . . . 40 MET CA . 50905 1 138 . 1 . 1 40 40 MET CB C 13 32.881 0.3 . 1 . . . . . 40 MET CB . 50905 1 139 . 1 . 1 40 40 MET N N 15 121.119 0.2 . 1 . . . . . 40 MET N . 50905 1 140 . 1 . 1 41 41 GLN H H 1 8.212 0.020 . 1 . . . . . 41 GLN H . 50905 1 141 . 1 . 1 41 41 GLN CA C 13 56.383 0.3 . 1 . . . . . 41 GLN CA . 50905 1 142 . 1 . 1 41 41 GLN CB C 13 29.759 0.3 . 1 . . . . . 41 GLN CB . 50905 1 143 . 1 . 1 41 41 GLN N N 15 121.079 0.2 . 1 . . . . . 41 GLN N . 50905 1 144 . 1 . 1 42 42 ASP H H 1 8.263 0.020 . 1 . . . . . 42 ASP H . 50905 1 145 . 1 . 1 42 42 ASP CA C 13 55.134 0.3 . 1 . . . . . 42 ASP CA . 50905 1 146 . 1 . 1 42 42 ASP CB C 13 41.283 0.3 . 1 . . . . . 42 ASP CB . 50905 1 147 . 1 . 1 42 42 ASP N N 15 121.56 0.2 . 1 . . . . . 42 ASP N . 50905 1 148 . 1 . 1 43 43 THR H H 1 7.951 0.020 . 1 . . . . . 43 THR H . 50905 1 149 . 1 . 1 43 43 THR CA C 13 62.401 0.3 . 1 . . . . . 43 THR CA . 50905 1 150 . 1 . 1 43 43 THR CB C 13 70.064 0.3 . 1 . . . . . 43 THR CB . 50905 1 151 . 1 . 1 43 43 THR N N 15 114.037 0.2 . 1 . . . . . 43 THR N . 50905 1 152 . 1 . 1 44 44 MET H H 1 8.262 0.020 . 1 . . . . . 44 MET H . 50905 1 153 . 1 . 1 44 44 MET CA C 13 56.951 0.3 . 1 . . . . . 44 MET CA . 50905 1 154 . 1 . 1 44 44 MET CB C 13 30.554 0.3 . 1 . . . . . 44 MET CB . 50905 1 155 . 1 . 1 44 44 MET N N 15 123.181 0.2 . 1 . . . . . 44 MET N . 50905 1 156 . 1 . 1 46 46 GLU H H 1 8.265 0.020 . 1 . . . . . 46 GLU H . 50905 1 157 . 1 . 1 46 46 GLU CA C 13 57.235 0.3 . 1 . . . . . 46 GLU CA . 50905 1 158 . 1 . 1 46 46 GLU CB C 13 30.44 0.3 . 1 . . . . . 46 GLU CB . 50905 1 159 . 1 . 1 46 46 GLU N N 15 121.433 0.2 . 1 . . . . . 46 GLU N . 50905 1 160 . 1 . 1 47 47 ASN H H 1 8.333 0.020 . 1 . . . . . 47 ASN H . 50905 1 161 . 1 . 1 47 47 ASN CA C 13 53.658 0.3 . 1 . . . . . 47 ASN CA . 50905 1 162 . 1 . 1 47 47 ASN CB C 13 39.126 0.3 . 1 . . . . . 47 ASN CB . 50905 1 163 . 1 . 1 47 47 ASN N N 15 119.425 0.2 . 1 . . . . . 47 ASN N . 50905 1 164 . 1 . 1 48 48 SER H H 1 8.111 0.020 . 1 . . . . . 48 SER H . 50905 1 165 . 1 . 1 48 48 SER CA C 13 59.619 0.3 . 1 . . . . . 48 SER CA . 50905 1 166 . 1 . 1 48 48 SER CB C 13 63.877 0.3 . 1 . . . . . 48 SER CB . 50905 1 167 . 1 . 1 48 48 SER N N 15 116.4 0.2 . 1 . . . . . 48 SER N . 50905 1 168 . 1 . 1 49 49 GLU H H 1 8.381 0.020 . 1 . . . . . 49 GLU H . 50905 1 169 . 1 . 1 49 49 GLU CA C 13 58.313 0.3 . 1 . . . . . 49 GLU CA . 50905 1 170 . 1 . 1 49 49 GLU CB C 13 29.929 0.3 . 1 . . . . . 49 GLU CB . 50905 1 171 . 1 . 1 49 49 GLU N N 15 122.58 0.2 . 1 . . . . . 49 GLU N . 50905 1 172 . 1 . 1 50 50 SER H H 1 8.111 0.020 . 1 . . . . . 50 SER H . 50905 1 173 . 1 . 1 50 50 SER CA C 13 60.3 0.3 . 1 . . . . . 50 SER CA . 50905 1 174 . 1 . 1 50 50 SER CB C 13 63.536 0.3 . 1 . . . . . 50 SER CB . 50905 1 175 . 1 . 1 50 50 SER N N 15 115.742 0.2 . 1 . . . . . 50 SER N . 50905 1 176 . 1 . 1 51 51 ALA H H 1 8.045 0.020 . 1 . . . . . 51 ALA H . 50905 1 177 . 1 . 1 51 51 ALA CA C 13 54.68 0.3 . 1 . . . . . 51 ALA CA . 50905 1 178 . 1 . 1 51 51 ALA CB C 13 18.803 0.3 . 1 . . . . . 51 ALA CB . 50905 1 179 . 1 . 1 51 51 ALA N N 15 125.135 0.2 . 1 . . . . . 51 ALA N . 50905 1 180 . 1 . 1 52 52 LEU H H 1 7.814 0.020 . 1 . . . . . 52 LEU H . 50905 1 181 . 1 . 1 52 52 LEU CA C 13 57.348 0.3 . 1 . . . . . 52 LEU CA . 50905 1 182 . 1 . 1 52 52 LEU CB C 13 42.021 0.3 . 1 . . . . . 52 LEU CB . 50905 1 183 . 1 . 1 52 52 LEU N N 15 119.618 0.2 . 1 . . . . . 52 LEU N . 50905 1 184 . 1 . 1 53 53 ARG H H 1 7.76 0.020 . 1 . . . . . 53 ARG H . 50905 1 185 . 1 . 1 53 53 ARG CA C 13 58.2 0.3 . 1 . . . . . 53 ARG CA . 50905 1 186 . 1 . 1 53 53 ARG CB C 13 30.384 0.3 . 1 . . . . . 53 ARG CB . 50905 1 187 . 1 . 1 53 53 ARG N N 15 118.885 0.2 . 1 . . . . . 53 ARG N . 50905 1 188 . 1 . 1 54 54 LYS H H 1 7.814 0.020 . 1 . . . . . 54 LYS H . 50905 1 189 . 1 . 1 54 54 LYS CA C 13 58.2 0.3 . 1 . . . . . 54 LYS CA . 50905 1 190 . 1 . 1 54 54 LYS CB C 13 33.052 0.3 . 1 . . . . . 54 LYS CB . 50905 1 191 . 1 . 1 54 54 LYS N N 15 120.345 0.2 . 1 . . . . . 54 LYS N . 50905 1 192 . 1 . 1 55 55 ARG H H 1 7.821 0.020 . 1 . . . . . 55 ARG H . 50905 1 193 . 1 . 1 55 55 ARG CA C 13 58.143 0.3 . 1 . . . . . 55 ARG CA . 50905 1 194 . 1 . 1 55 55 ARG CB C 13 30.611 0.3 . 1 . . . . . 55 ARG CB . 50905 1 195 . 1 . 1 55 55 ARG N N 15 120.619 0.2 . 1 . . . . . 55 ARG N . 50905 1 196 . 1 . 1 56 56 ILE H H 1 7.95 0.020 . 1 . . . . . 56 ILE H . 50905 1 197 . 1 . 1 56 56 ILE CA C 13 63.139 0.3 . 1 . . . . . 56 ILE CA . 50905 1 198 . 1 . 1 56 56 ILE CB C 13 38.615 0.3 . 1 . . . . . 56 ILE CB . 50905 1 199 . 1 . 1 56 56 ILE N N 15 120.732 0.2 . 1 . . . . . 56 ILE N . 50905 1 200 . 1 . 1 57 57 ARG H H 1 7.963 0.020 . 1 . . . . . 57 ARG H . 50905 1 201 . 1 . 1 57 57 ARG CA C 13 57.859 0.3 . 1 . . . . . 57 ARG CA . 50905 1 202 . 1 . 1 57 57 ARG CB C 13 30.838 0.3 . 1 . . . . . 57 ARG CB . 50905 1 203 . 1 . 1 57 57 ARG N N 15 122.54 0.2 . 1 . . . . . 57 ARG N . 50905 1 204 . 1 . 1 60 60 ARG H H 1 8.027 0.020 . 1 . . . . . 60 ARG H . 50905 1 205 . 1 . 1 60 60 ARG CA C 13 57.575 0.3 . 1 . . . . . 60 ARG CA . 50905 1 206 . 1 . 1 60 60 ARG CB C 13 30.611 0.3 . 1 . . . . . 60 ARG CB . 50905 1 207 . 1 . 1 60 60 ARG N N 15 121.061 0.2 . 1 . . . . . 60 ARG N . 50905 1 208 . 1 . 1 62 62 ALA H H 1 7.997 0.020 . 1 . . . . . 62 ALA H . 50905 1 209 . 1 . 1 62 62 ALA CA C 13 53.375 0.3 . 1 . . . . . 62 ALA CA . 50905 1 210 . 1 . 1 62 62 ALA CB C 13 19.314 0.3 . 1 . . . . . 62 ALA CB . 50905 1 211 . 1 . 1 62 62 ALA N N 15 124.048 0.2 . 1 . . . . . 62 ALA N . 50905 1 212 . 1 . 1 63 63 THR H H 1 8.073 0.020 . 1 . . . . . 63 THR H . 50905 1 213 . 1 . 1 63 63 THR CA C 13 63.025 0.3 . 1 . . . . . 63 THR CA . 50905 1 214 . 1 . 1 63 63 THR CB C 13 70.008 0.3 . 1 . . . . . 63 THR CB . 50905 1 215 . 1 . 1 63 63 THR N N 15 113.55 0.2 . 1 . . . . . 63 THR N . 50905 1 216 . 1 . 1 64 64 THR H H 1 8.055 0.020 . 1 . . . . . 64 THR H . 50905 1 217 . 1 . 1 64 64 THR CA C 13 64.217 0.3 . 1 . . . . . 64 THR CA . 50905 1 218 . 1 . 1 64 64 THR CB C 13 69.837 0.3 . 1 . . . . . 64 THR CB . 50905 1 219 . 1 . 1 64 64 THR N N 15 116.961 0.2 . 1 . . . . . 64 THR N . 50905 1 220 . 1 . 1 65 65 ALA H H 1 8.113 0.020 . 1 . . . . . 65 ALA H . 50905 1 221 . 1 . 1 65 65 ALA CA C 13 54.169 0.3 . 1 . . . . . 65 ALA CA . 50905 1 222 . 1 . 1 65 65 ALA CB C 13 18.803 0.3 . 1 . . . . . 65 ALA CB . 50905 1 223 . 1 . 1 65 65 ALA N N 15 124.622 0.2 . 1 . . . . . 65 ALA N . 50905 1 224 . 1 . 1 66 66 GLN H H 1 8.001 0.020 . 1 . . . . . 66 GLN H . 50905 1 225 . 1 . 1 66 66 GLN CA C 13 57.632 0.3 . 1 . . . . . 66 GLN CA . 50905 1 226 . 1 . 1 66 66 GLN CB C 13 29.135 0.3 . 1 . . . . . 66 GLN CB . 50905 1 227 . 1 . 1 66 66 GLN N N 15 119.015 0.2 . 1 . . . . . 66 GLN N . 50905 1 228 . 1 . 1 68 68 VAL H H 1 7.991 0.020 . 1 . . . . . 68 VAL H . 50905 1 229 . 1 . 1 68 68 VAL CA C 13 64.785 0.3 . 1 . . . . . 68 VAL CA . 50905 1 230 . 1 . 1 68 68 VAL CB C 13 32.711 0.3 . 1 . . . . . 68 VAL CB . 50905 1 231 . 1 . 1 68 68 VAL N N 15 121.025 0.2 . 1 . . . . . 68 VAL N . 50905 1 232 . 1 . 1 70 70 GLN H H 1 8.081 0.020 . 1 . . . . . 70 GLN H . 50905 1 233 . 1 . 1 70 70 GLN CA C 13 57.008 0.3 . 1 . . . . . 70 GLN CA . 50905 1 234 . 1 . 1 70 70 GLN CB C 13 32.711 0.3 . 1 . . . . . 70 GLN CB . 50905 1 235 . 1 . 1 70 70 GLN N N 15 120.652 0.2 . 1 . . . . . 70 GLN N . 50905 1 236 . 1 . 1 71 71 MET H H 1 8.115 0.020 . 1 . . . . . 71 MET H . 50905 1 237 . 1 . 1 71 71 MET CA C 13 56.592 0.3 . 1 . . . . . 71 MET CA . 50905 1 238 . 1 . 1 71 71 MET CB C 13 30.801 0.3 . 1 . . . . . 71 MET CB . 50905 1 239 . 1 . 1 71 71 MET N N 15 120.647 0.2 . 1 . . . . . 71 MET N . 50905 1 240 . 1 . 1 72 72 LYS H H 1 8.117 0.020 . 1 . . . . . 72 LYS H . 50905 1 241 . 1 . 1 72 72 LYS CA C 13 56.667 0.3 . 1 . . . . . 72 LYS CA . 50905 1 242 . 1 . 1 72 72 LYS CB C 13 30.384 0.3 . 1 . . . . . 72 LYS CB . 50905 1 243 . 1 . 1 72 72 LYS N N 15 122.024 0.2 . 1 . . . . . 72 LYS N . 50905 1 244 . 1 . 1 73 73 GLN H H 1 8.262 0.020 . 1 . . . . . 73 GLN H . 50905 1 245 . 1 . 1 73 73 GLN CA C 13 54.226 0.3 . 1 . . . . . 73 GLN CA . 50905 1 246 . 1 . 1 73 73 GLN CB C 13 30.338 0.3 . 1 . . . . . 73 GLN CB . 50905 1 247 . 1 . 1 73 73 GLN N N 15 123.844 0.2 . 1 . . . . . 73 GLN N . 50905 1 248 . 1 . 1 76 76 ARG H H 1 7.922 0.020 . 1 . . . . . 76 ARG H . 50905 1 249 . 1 . 1 76 76 ARG CA C 13 56.894 0.3 . 1 . . . . . 76 ARG CA . 50905 1 250 . 1 . 1 76 76 ARG CB C 13 30.781 0.3 . 1 . . . . . 76 ARG CB . 50905 1 251 . 1 . 1 76 76 ARG N N 15 121.186 0.2 . 1 . . . . . 76 ARG N . 50905 1 252 . 1 . 1 77 77 LYS H H 1 8.007 0.020 . 1 . . . . . 77 LYS H . 50905 1 253 . 1 . 1 77 77 LYS CA C 13 57.575 0.3 . 1 . . . . . 77 LYS CA . 50905 1 254 . 1 . 1 77 77 LYS CB C 13 32.709 0.3 . 1 . . . . . 77 LYS CB . 50905 1 255 . 1 . 1 77 77 LYS N N 15 121.265 0.2 . 1 . . . . . 77 LYS N . 50905 1 256 . 1 . 1 78 78 ARG H H 1 8.039 0.020 . 1 . . . . . 78 ARG H . 50905 1 257 . 1 . 1 78 78 ARG CA C 13 57.519 0.3 . 1 . . . . . 78 ARG CA . 50905 1 258 . 1 . 1 78 78 ARG CB C 13 30.627 0.3 . 1 . . . . . 78 ARG CB . 50905 1 259 . 1 . 1 78 78 ARG N N 15 121.241 0.2 . 1 . . . . . 78 ARG N . 50905 1 260 . 1 . 1 79 79 LYS H H 1 8.231 0.020 . 1 . . . . . 79 LYS H . 50905 1 261 . 1 . 1 79 79 LYS CA C 13 56.327 0.3 . 1 . . . . . 79 LYS CA . 50905 1 262 . 1 . 1 79 79 LYS CB C 13 32.998 0.3 . 1 . . . . . 79 LYS CB . 50905 1 263 . 1 . 1 79 79 LYS N N 15 121.154 0.2 . 1 . . . . . 79 LYS N . 50905 1 264 . 1 . 1 80 80 ARG H H 1 8.022 0.020 . 1 . . . . . 80 ARG H . 50905 1 265 . 1 . 1 80 80 ARG CA C 13 56.592 0.3 . 1 . . . . . 80 ARG CA . 50905 1 266 . 1 . 1 80 80 ARG CB C 13 29.182 0.3 . 1 . . . . . 80 ARG CB . 50905 1 267 . 1 . 1 80 80 ARG N N 15 122.177 0.2 . 1 . . . . . 80 ARG N . 50905 1 268 . 1 . 1 81 81 LYS H H 1 8.041 0.020 . 1 . . . . . 81 LYS H . 50905 1 269 . 1 . 1 81 81 LYS CA C 13 58.257 0.3 . 1 . . . . . 81 LYS CA . 50905 1 270 . 1 . 1 81 81 LYS CB C 13 33.114 0.3 . 1 . . . . . 81 LYS CB . 50905 1 271 . 1 . 1 81 81 LYS N N 15 121.867 0.2 . 1 . . . . . 81 LYS N . 50905 1 272 . 1 . 1 82 82 ARG H H 1 8.028 0.020 . 1 . . . . . 82 ARG H . 50905 1 273 . 1 . 1 82 82 ARG CA C 13 57.292 0.3 . 1 . . . . . 82 ARG CA . 50905 1 274 . 1 . 1 82 82 ARG CB C 13 29.135 0.3 . 1 . . . . . 82 ARG CB . 50905 1 275 . 1 . 1 82 82 ARG N N 15 119.814 0.2 . 1 . . . . . 82 ARG N . 50905 1 276 . 1 . 1 83 83 LYS H H 1 8.176 0.020 . 1 . . . . . 83 LYS H . 50905 1 277 . 1 . 1 83 83 LYS CA C 13 56.419 0.3 . 1 . . . . . 83 LYS CA . 50905 1 278 . 1 . 1 83 83 LYS CB C 13 29.078 0.3 . 1 . . . . . 83 LYS CB . 50905 1 279 . 1 . 1 83 83 LYS N N 15 120.385 0.2 . 1 . . . . . 83 LYS N . 50905 1 280 . 1 . 1 84 84 ARG H H 1 8.024 0.020 . 1 . . . . . 84 ARG H . 50905 1 281 . 1 . 1 84 84 ARG CA C 13 56.939 0.3 . 1 . . . . . 84 ARG CA . 50905 1 282 . 1 . 1 84 84 ARG CB C 13 30.916 0.3 . 1 . . . . . 84 ARG CB . 50905 1 283 . 1 . 1 84 84 ARG N N 15 121.85 0.2 . 1 . . . . . 84 ARG N . 50905 1 284 . 1 . 1 86 86 ARG H H 1 8.295 0.020 . 1 . . . . . 86 ARG H . 50905 1 285 . 1 . 1 86 86 ARG CA C 13 56.29 0.3 . 1 . . . . . 86 ARG CA . 50905 1 286 . 1 . 1 86 86 ARG CB C 13 31.122 0.3 . 1 . . . . . 86 ARG CB . 50905 1 287 . 1 . 1 86 86 ARG N N 15 121.273 0.2 . 1 . . . . . 86 ARG N . 50905 1 288 . 1 . 1 87 87 LEU H H 1 8.332 0.020 . 1 . . . . . 87 LEU H . 50905 1 289 . 1 . 1 87 87 LEU CA C 13 56.099 0.3 . 1 . . . . . 87 LEU CA . 50905 1 290 . 1 . 1 87 87 LEU CB C 13 42.532 0.3 . 1 . . . . . 87 LEU CB . 50905 1 291 . 1 . 1 87 87 LEU N N 15 123.828 0.2 . 1 . . . . . 87 LEU N . 50905 1 292 . 1 . 1 88 88 THR H H 1 7.761 0.020 . 1 . . . . . 88 THR H . 50905 1 293 . 1 . 1 88 88 THR CA C 13 61.776 0.3 . 1 . . . . . 88 THR CA . 50905 1 294 . 1 . 1 88 88 THR CB C 13 70.178 0.3 . 1 . . . . . 88 THR CB . 50905 1 295 . 1 . 1 88 88 THR N N 15 112.319 0.2 . 1 . . . . . 88 THR N . 50905 1 296 . 1 . 1 89 89 ASP H H 1 8.147 0.020 . 1 . . . . . 89 ASP H . 50905 1 297 . 1 . 1 89 89 ASP CA C 13 55.021 0.3 . 1 . . . . . 89 ASP CA . 50905 1 298 . 1 . 1 89 89 ASP CB C 13 41.226 0.3 . 1 . . . . . 89 ASP CB . 50905 1 299 . 1 . 1 89 89 ASP N N 15 122.614 0.2 . 1 . . . . . 89 ASP N . 50905 1 300 . 1 . 1 90 90 THR H H 1 7.557 0.020 . 1 . . . . . 90 THR H . 50905 1 301 . 1 . 1 90 90 THR CA C 13 63.366 0.3 . 1 . . . . . 90 THR CA . 50905 1 302 . 1 . 1 90 90 THR CB C 13 71.086 0.3 . 1 . . . . . 90 THR CB . 50905 1 303 . 1 . 1 90 90 THR N N 15 118.387 0.2 . 1 . . . . . 90 THR N . 50905 1 stop_ save_