data_51895 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51895 _Entry.Title ; Sequence-specific backbone assignment of the intrinsically disordered C-terminal tail of TAK1 (residues 254-344, human) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-31 _Entry.Accession_date 2023-03-31 _Entry.Last_release_date 2023-04-03 _Entry.Original_release_date 2023-04-03 _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 Luciana Machado . E.S.F. . 0000-0002-2475-9324 51895 2 Wolfgang Peti . . . 0000-0002-8830-6594 51895 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51895 spectral_peak_list 6 51895 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 51895 '15N chemical shifts' 85 51895 '1H chemical shifts' 85 51895 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-01-23 . original BMRB . 51895 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51895 _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 ; The clinical missense variant E282K in PPP3CA/calcineurin shifts substrate dephosphorylation by altering active site recruitment ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature Communication' _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 2026 _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 Karina Shirakawa . T. . . 51895 1 2 Tvesha Parikh . . . . 51895 1 3 Luciana Machado . E.S.F. . . 51895 1 4 G. Poimenidou . . . . 51895 1 5 Hieu Nguyen . T. . . 51895 1 6 M. Dell'Acqua . L. . . 51895 1 7 Arminja Kettenbach . N. . . 51895 1 8 Rebecca Page . . . . 51895 1 9 Wolfgang Peti . . . . 51895 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51895 _Assembly.ID 1 _Assembly.Name 'TAK1 (MAPKKK7)' _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 TAK1 1 $entity_1 . . yes native no no . . . 51895 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 PDB 2EVA . . X-ray 2 . . 51895 1 yes PDB 4GS6 . . X-ray 2.2 . . 51895 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway.' 51895 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51895 _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 ; GHMEGKRMSADMSEIEARIA ATTAYSKPKRGHRKTASFGN ILDVPEIVISGNGQPRRRSI QDLTVTGTEPGQVSSRSSSP SVRMITTSGPTSEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'GHM are cloning artifacts' _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway.' 51895 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 1 381 GLY . 51895 1 2 382 HIS . 51895 1 3 383 MET . 51895 1 4 384 GLU . 51895 1 5 385 GLY . 51895 1 6 386 LYS . 51895 1 7 387 ARG . 51895 1 8 388 MET . 51895 1 9 389 SER . 51895 1 10 390 ALA . 51895 1 11 391 ASP . 51895 1 12 392 MET . 51895 1 13 393 SER . 51895 1 14 394 GLU . 51895 1 15 395 ILE . 51895 1 16 396 GLU . 51895 1 17 397 ALA . 51895 1 18 398 ARG . 51895 1 19 399 ILE . 51895 1 20 400 ALA . 51895 1 21 401 ALA . 51895 1 22 402 THR . 51895 1 23 403 THR . 51895 1 24 404 ALA . 51895 1 25 405 TYR . 51895 1 26 406 SER . 51895 1 27 407 LYS . 51895 1 28 408 PRO . 51895 1 29 409 LYS . 51895 1 30 410 ARG . 51895 1 31 411 GLY . 51895 1 32 412 HIS . 51895 1 33 413 ARG . 51895 1 34 414 LYS . 51895 1 35 415 THR . 51895 1 36 416 ALA . 51895 1 37 417 SER . 51895 1 38 418 PHE . 51895 1 39 419 GLY . 51895 1 40 420 ASN . 51895 1 41 421 ILE . 51895 1 42 422 LEU . 51895 1 43 423 ASP . 51895 1 44 424 VAL . 51895 1 45 425 PRO . 51895 1 46 426 GLU . 51895 1 47 427 ILE . 51895 1 48 428 VAL . 51895 1 49 429 ILE . 51895 1 50 430 SER . 51895 1 51 431 GLY . 51895 1 52 432 ASN . 51895 1 53 433 GLY . 51895 1 54 434 GLN . 51895 1 55 435 PRO . 51895 1 56 436 ARG . 51895 1 57 437 ARG . 51895 1 58 438 ARG . 51895 1 59 439 SER . 51895 1 60 440 ILE . 51895 1 61 441 GLN . 51895 1 62 442 ASP . 51895 1 63 443 LEU . 51895 1 64 444 THR . 51895 1 65 445 VAL . 51895 1 66 446 THR . 51895 1 67 447 GLY . 51895 1 68 448 THR . 51895 1 69 449 GLU . 51895 1 70 450 PRO . 51895 1 71 451 GLY . 51895 1 72 452 GLN . 51895 1 73 453 VAL . 51895 1 74 454 SER . 51895 1 75 455 SER . 51895 1 76 456 ARG . 51895 1 77 457 SER . 51895 1 78 458 SER . 51895 1 79 459 SER . 51895 1 80 460 PRO . 51895 1 81 461 SER . 51895 1 82 462 VAL . 51895 1 83 463 ARG . 51895 1 84 464 MET . 51895 1 85 465 ILE . 51895 1 86 466 THR . 51895 1 87 467 THR . 51895 1 88 468 SER . 51895 1 89 469 GLY . 51895 1 90 470 PRO . 51895 1 91 471 THR . 51895 1 92 472 SER . 51895 1 93 473 GLU . 51895 1 94 474 LYS . 51895 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 51895 1 . HIS 2 2 51895 1 . MET 3 3 51895 1 . GLU 4 4 51895 1 . GLY 5 5 51895 1 . LYS 6 6 51895 1 . ARG 7 7 51895 1 . MET 8 8 51895 1 . SER 9 9 51895 1 . ALA 10 10 51895 1 . ASP 11 11 51895 1 . MET 12 12 51895 1 . SER 13 13 51895 1 . GLU 14 14 51895 1 . ILE 15 15 51895 1 . GLU 16 16 51895 1 . ALA 17 17 51895 1 . ARG 18 18 51895 1 . ILE 19 19 51895 1 . ALA 20 20 51895 1 . ALA 21 21 51895 1 . THR 22 22 51895 1 . THR 23 23 51895 1 . ALA 24 24 51895 1 . TYR 25 25 51895 1 . SER 26 26 51895 1 . LYS 27 27 51895 1 . PRO 28 28 51895 1 . LYS 29 29 51895 1 . ARG 30 30 51895 1 . GLY 31 31 51895 1 . HIS 32 32 51895 1 . ARG 33 33 51895 1 . LYS 34 34 51895 1 . THR 35 35 51895 1 . ALA 36 36 51895 1 . SER 37 37 51895 1 . PHE 38 38 51895 1 . GLY 39 39 51895 1 . ASN 40 40 51895 1 . ILE 41 41 51895 1 . LEU 42 42 51895 1 . ASP 43 43 51895 1 . VAL 44 44 51895 1 . PRO 45 45 51895 1 . GLU 46 46 51895 1 . ILE 47 47 51895 1 . VAL 48 48 51895 1 . ILE 49 49 51895 1 . SER 50 50 51895 1 . GLY 51 51 51895 1 . ASN 52 52 51895 1 . GLY 53 53 51895 1 . GLN 54 54 51895 1 . PRO 55 55 51895 1 . ARG 56 56 51895 1 . ARG 57 57 51895 1 . ARG 58 58 51895 1 . SER 59 59 51895 1 . ILE 60 60 51895 1 . GLN 61 61 51895 1 . ASP 62 62 51895 1 . LEU 63 63 51895 1 . THR 64 64 51895 1 . VAL 65 65 51895 1 . THR 66 66 51895 1 . GLY 67 67 51895 1 . THR 68 68 51895 1 . GLU 69 69 51895 1 . PRO 70 70 51895 1 . GLY 71 71 51895 1 . GLN 72 72 51895 1 . VAL 73 73 51895 1 . SER 74 74 51895 1 . SER 75 75 51895 1 . ARG 76 76 51895 1 . SER 77 77 51895 1 . SER 78 78 51895 1 . SER 79 79 51895 1 . PRO 80 80 51895 1 . SER 81 81 51895 1 . VAL 82 82 51895 1 . ARG 83 83 51895 1 . MET 84 84 51895 1 . ILE 85 85 51895 1 . THR 86 86 51895 1 . THR 87 87 51895 1 . SER 88 88 51895 1 . GLY 89 89 51895 1 . PRO 90 90 51895 1 . THR 91 91 51895 1 . SER 92 92 51895 1 . GLU 93 93 51895 1 . LYS 94 94 51895 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 51895 _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 . . . . . . . . . . . . . 51895 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 51895 _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 . . pRP1B . . . 51895 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51895 _Sample.ID 1 _Sample.Name TAK1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Ammonium- 15N chloride and D-glucose-13C6' _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 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 104 . . uM . . . . 51895 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51895 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51895 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51895 1 5 'calcium chloride' 'natural abundance' . . . . . . 1 . . mM . . . . 51895 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 51895 _Sample_condition_list.ID 1 _Sample_condition_list.Name TAK1_283K _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' 0.1 . M 51895 1 pH 6.5 . pH 51895 1 pressure 1 . atm 51895 1 temperature 283 . K 51895 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51895 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51895 1 'peak picking' . 51895 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51895 _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 . 51895 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51895 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51895 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 51895 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker_500MHz _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 51895 _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 . . . . . . . . . . . . . . . . . 51895 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51895 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51895 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51895 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51895 1 6 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51895 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 51895 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TAK1_assignment _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 . . . . . 51895 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51895 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51895 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 51895 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name TAK1.prot_cara _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' . . . 51895 1 2 '3D HNCA' . . . 51895 1 3 '3D HNCACB' . . . 51895 1 4 '3D CBCA(CO)NH' . . . 51895 1 5 '3D HN(CO)CA' . . . 51895 1 6 '3D C(CO)NH' . . . 51895 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 . . 51895 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 HIS H H 1 8.074 0.020 . 1 . . . . . 382 HIS H . 51895 1 2 . 1 . 1 2 2 HIS CA C 13 53.295 0.3 . 1 . . . . . 382 HIS CA . 51895 1 3 . 1 . 1 2 2 HIS N N 15 119.463 0.3 . 1 . . . . . 382 HIS N . 51895 1 4 . 1 . 1 3 3 MET H H 1 8.343 0.020 . 1 . . . . . 383 MET H . 51895 1 5 . 1 . 1 3 3 MET CA C 13 53.235 0.3 . 1 . . . . . 383 MET CA . 51895 1 6 . 1 . 1 3 3 MET N N 15 122.241 0.3 . 1 . . . . . 383 MET N . 51895 1 7 . 1 . 1 4 4 GLU H H 1 8.347 0.020 . 1 . . . . . 384 GLU H . 51895 1 8 . 1 . 1 4 4 GLU CA C 13 53.543 0.3 . 1 . . . . . 384 GLU CA . 51895 1 9 . 1 . 1 4 4 GLU N N 15 122.539 0.3 . 1 . . . . . 384 GLU N . 51895 1 10 . 1 . 1 5 5 GLY H H 1 8.327 0.020 . 1 . . . . . 385 GLY H . 51895 1 11 . 1 . 1 5 5 GLY CA C 13 41.982 0.3 . 1 . . . . . 385 GLY CA . 51895 1 12 . 1 . 1 5 5 GLY N N 15 110.319 0.3 . 1 . . . . . 385 GLY N . 51895 1 13 . 1 . 1 6 6 LYS H H 1 7.999 0.020 . 1 . . . . . 386 LYS H . 51895 1 14 . 1 . 1 6 6 LYS CA C 13 53.006 0.3 . 1 . . . . . 386 LYS CA . 51895 1 15 . 1 . 1 6 6 LYS N N 15 120.906 0.3 . 1 . . . . . 386 LYS N . 51895 1 16 . 1 . 1 7 7 ARG H H 1 8.268 0.020 . 1 . . . . . 387 ARG H . 51895 1 17 . 1 . 1 7 7 ARG CA C 13 53.136 0.3 . 1 . . . . . 387 ARG CA . 51895 1 18 . 1 . 1 7 7 ARG N N 15 122.759 0.3 . 1 . . . . . 387 ARG N . 51895 1 19 . 1 . 1 8 8 MET H H 1 8.283 0.020 . 1 . . . . . 388 MET H . 51895 1 20 . 1 . 1 8 8 MET CA C 13 52.734 0.3 . 1 . . . . . 388 MET CA . 51895 1 21 . 1 . 1 8 8 MET N N 15 122.802 0.3 . 1 . . . . . 388 MET N . 51895 1 22 . 1 . 1 9 9 SER H H 1 8.158 0.020 . 1 . . . . . 389 SER H . 51895 1 23 . 1 . 1 9 9 SER CA C 13 55.205 0.3 . 1 . . . . . 389 SER CA . 51895 1 24 . 1 . 1 9 9 SER N N 15 117.091 0.3 . 1 . . . . . 389 SER N . 51895 1 25 . 1 . 1 10 10 ALA H H 1 8.312 0.020 . 1 . . . . . 390 ALA H . 51895 1 26 . 1 . 1 10 10 ALA CA C 13 49.950 0.3 . 1 . . . . . 390 ALA CA . 51895 1 27 . 1 . 1 10 10 ALA N N 15 125.485 0.3 . 1 . . . . . 390 ALA N . 51895 1 28 . 1 . 1 11 11 ASP H H 1 8.105 0.020 . 1 . . . . . 391 ASP H . 51895 1 29 . 1 . 1 11 11 ASP CA C 13 51.263 0.3 . 1 . . . . . 391 ASP CA . 51895 1 30 . 1 . 1 11 11 ASP N N 15 118.692 0.3 . 1 . . . . . 391 ASP N . 51895 1 31 . 1 . 1 12 12 MET H H 1 8.126 0.020 . 1 . . . . . 392 MET H . 51895 1 32 . 1 . 1 12 12 MET CA C 13 52.985 0.3 . 1 . . . . . 392 MET CA . 51895 1 33 . 1 . 1 12 12 MET N N 15 121.045 0.3 . 1 . . . . . 392 MET N . 51895 1 34 . 1 . 1 13 13 SER H H 1 8.331 0.020 . 1 . . . . . 393 SER H . 51895 1 35 . 1 . 1 13 13 SER CA C 13 56.594 0.3 . 1 . . . . . 393 SER CA . 51895 1 36 . 1 . 1 13 13 SER N N 15 117.142 0.3 . 1 . . . . . 393 SER N . 51895 1 37 . 1 . 1 14 14 GLU H H 1 8.245 0.020 . 1 . . . . . 394 GLU H . 51895 1 38 . 1 . 1 14 14 GLU CA C 13 55.271 0.3 . 1 . . . . . 394 GLU CA . 51895 1 39 . 1 . 1 14 14 GLU N N 15 122.580 0.3 . 1 . . . . . 394 GLU N . 51895 1 40 . 1 . 1 15 15 ILE H H 1 7.748 0.020 . 1 . . . . . 395 ILE H . 51895 1 41 . 1 . 1 15 15 ILE CA C 13 60.254 0.3 . 1 . . . . . 395 ILE CA . 51895 1 42 . 1 . 1 15 15 ILE N N 15 120.402 0.3 . 1 . . . . . 395 ILE N . 51895 1 43 . 1 . 1 16 16 GLU H H 1 7.975 0.020 . 1 . . . . . 396 GLU H . 51895 1 44 . 1 . 1 16 16 GLU CA C 13 55.220 0.3 . 1 . . . . . 396 GLU CA . 51895 1 45 . 1 . 1 16 16 GLU N N 15 121.533 0.3 . 1 . . . . . 396 GLU N . 51895 1 46 . 1 . 1 17 17 ALA H H 1 8.053 0.020 . 1 . . . . . 397 ALA H . 51895 1 47 . 1 . 1 17 17 ALA CA C 13 50.799 0.3 . 1 . . . . . 397 ALA CA . 51895 1 48 . 1 . 1 17 17 ALA N N 15 123.193 0.3 . 1 . . . . . 397 ALA N . 51895 1 49 . 1 . 1 18 18 ARG H H 1 7.842 0.020 . 1 . . . . . 398 ARG H . 51895 1 50 . 1 . 1 18 18 ARG CA C 13 54.775 0.3 . 1 . . . . . 398 ARG CA . 51895 1 51 . 1 . 1 18 18 ARG N N 15 119.607 0.3 . 1 . . . . . 398 ARG N . 51895 1 52 . 1 . 1 19 19 ILE H H 1 7.856 0.020 . 1 . . . . . 399 ILE H . 51895 1 53 . 1 . 1 19 19 ILE CA C 13 59.837 0.3 . 1 . . . . . 399 ILE CA . 51895 1 54 . 1 . 1 19 19 ILE N N 15 121.183 0.3 . 1 . . . . . 399 ILE N . 51895 1 55 . 1 . 1 20 20 ALA H H 1 8.041 0.020 . 1 . . . . . 400 ALA H . 51895 1 56 . 1 . 1 20 20 ALA CA C 13 50.393 0.3 . 1 . . . . . 400 ALA CA . 51895 1 57 . 1 . 1 20 20 ALA N N 15 125.446 0.3 . 1 . . . . . 400 ALA N . 51895 1 58 . 1 . 1 21 21 ALA H H 1 7.836 0.020 . 1 . . . . . 401 ALA H . 51895 1 59 . 1 . 1 21 21 ALA CA C 13 50.331 0.3 . 1 . . . . . 401 ALA CA . 51895 1 60 . 1 . 1 21 21 ALA N N 15 121.077 0.3 . 1 . . . . . 401 ALA N . 51895 1 61 . 1 . 1 22 22 THR H H 1 7.830 0.020 . 1 . . . . . 402 THR H . 51895 1 62 . 1 . 1 22 22 THR CA C 13 59.700 0.3 . 1 . . . . . 402 THR CA . 51895 1 63 . 1 . 1 22 22 THR N N 15 112.039 0.3 . 1 . . . . . 402 THR N . 51895 1 64 . 1 . 1 23 23 THR H H 1 7.850 0.020 . 1 . . . . . 403 THR H . 51895 1 65 . 1 . 1 23 23 THR CA C 13 59.558 0.3 . 1 . . . . . 403 THR CA . 51895 1 66 . 1 . 1 23 23 THR N N 15 116.002 0.3 . 1 . . . . . 403 THR N . 51895 1 67 . 1 . 1 24 24 ALA H H 1 7.977 0.020 . 1 . . . . . 404 ALA H . 51895 1 68 . 1 . 1 24 24 ALA CA C 13 49.871 0.3 . 1 . . . . . 404 ALA CA . 51895 1 69 . 1 . 1 24 24 ALA N N 15 125.480 0.3 . 1 . . . . . 404 ALA N . 51895 1 70 . 1 . 1 25 25 TYR H H 1 7.883 0.020 . 1 . . . . . 405 TYR H . 51895 1 71 . 1 . 1 25 25 TYR CA C 13 55.127 0.3 . 1 . . . . . 405 TYR CA . 51895 1 72 . 1 . 1 25 25 TYR N N 15 118.878 0.3 . 1 . . . . . 405 TYR N . 51895 1 73 . 1 . 1 26 26 SER H H 1 7.766 0.020 . 1 . . . . . 406 SER H . 51895 1 74 . 1 . 1 26 26 SER CA C 13 55.012 0.3 . 1 . . . . . 406 SER CA . 51895 1 75 . 1 . 1 26 26 SER N N 15 117.567 0.3 . 1 . . . . . 406 SER N . 51895 1 76 . 1 . 1 27 27 LYS H H 1 8.015 0.020 . 1 . . . . . 407 LYS H . 51895 1 77 . 1 . 1 27 27 LYS CA C 13 51.263 0.3 . 1 . . . . . 407 LYS CA . 51895 1 78 . 1 . 1 27 27 LYS N N 15 124.346 0.3 . 1 . . . . . 407 LYS N . 51895 1 79 . 1 . 1 30 30 ARG H H 1 8.251 0.020 . 1 . . . . . 410 ARG H . 51895 1 80 . 1 . 1 30 30 ARG CA C 13 52.963 0.3 . 1 . . . . . 410 ARG CA . 51895 1 81 . 1 . 1 30 30 ARG N N 15 122.357 0.3 . 1 . . . . . 410 ARG N . 51895 1 82 . 1 . 1 31 31 GLY H H 1 8.330 0.020 . 1 . . . . . 411 GLY H . 51895 1 83 . 1 . 1 31 31 GLY CA C 13 41.959 0.3 . 1 . . . . . 411 GLY CA . 51895 1 84 . 1 . 1 31 31 GLY N N 15 110.326 0.3 . 1 . . . . . 411 GLY N . 51895 1 85 . 1 . 1 33 33 ARG H H 1 8.170 0.020 . 1 . . . . . 413 ARG H . 51895 1 86 . 1 . 1 33 33 ARG CA C 13 53.061 0.3 . 1 . . . . . 413 ARG CA . 51895 1 87 . 1 . 1 33 33 ARG N N 15 122.790 0.3 . 1 . . . . . 413 ARG N . 51895 1 88 . 1 . 1 34 34 LYS H H 1 8.391 0.020 . 1 . . . . . 414 LYS H . 51895 1 89 . 1 . 1 34 34 LYS CA C 13 53.524 0.3 . 1 . . . . . 414 LYS CA . 51895 1 90 . 1 . 1 34 34 LYS N N 15 123.458 0.3 . 1 . . . . . 414 LYS N . 51895 1 91 . 1 . 1 35 35 THR H H 1 8.012 0.020 . 1 . . . . . 415 THR H . 51895 1 92 . 1 . 1 35 35 THR CA C 13 58.556 0.3 . 1 . . . . . 415 THR CA . 51895 1 93 . 1 . 1 35 35 THR N N 15 115.833 0.3 . 1 . . . . . 415 THR N . 51895 1 94 . 1 . 1 36 36 ALA H H 1 8.227 0.020 . 1 . . . . . 416 ALA H . 51895 1 95 . 1 . 1 36 36 ALA CA C 13 49.482 0.3 . 1 . . . . . 416 ALA CA . 51895 1 96 . 1 . 1 36 36 ALA N N 15 126.293 0.3 . 1 . . . . . 416 ALA N . 51895 1 97 . 1 . 1 37 37 SER H H 1 8.050 0.020 . 1 . . . . . 417 SER H . 51895 1 98 . 1 . 1 37 37 SER CA C 13 55.228 0.3 . 1 . . . . . 417 SER CA . 51895 1 99 . 1 . 1 37 37 SER N N 15 114.924 0.3 . 1 . . . . . 417 SER N . 51895 1 100 . 1 . 1 38 38 PHE H H 1 8.094 0.020 . 1 . . . . . 418 PHE H . 51895 1 101 . 1 . 1 38 38 PHE CA C 13 55.003 0.3 . 1 . . . . . 418 PHE CA . 51895 1 102 . 1 . 1 38 38 PHE N N 15 121.671 0.3 . 1 . . . . . 418 PHE N . 51895 1 103 . 1 . 1 39 39 GLY H H 1 8.166 0.020 . 1 . . . . . 419 GLY H . 51895 1 104 . 1 . 1 39 39 GLY CA C 13 41.982 0.3 . 1 . . . . . 419 GLY CA . 51895 1 105 . 1 . 1 39 39 GLY N N 15 110.165 0.3 . 1 . . . . . 419 GLY N . 51895 1 106 . 1 . 1 40 40 ASN H H 1 8.118 0.020 . 1 . . . . . 420 ASN H . 51895 1 107 . 1 . 1 40 40 ASN CA C 13 50.116 0.3 . 1 . . . . . 420 ASN CA . 51895 1 108 . 1 . 1 40 40 ASN N N 15 118.722 0.3 . 1 . . . . . 420 ASN N . 51895 1 109 . 1 . 1 41 41 ILE H H 1 8.023 0.020 . 1 . . . . . 421 ILE H . 51895 1 110 . 1 . 1 41 41 ILE CA C 13 58.312 0.3 . 1 . . . . . 421 ILE CA . 51895 1 111 . 1 . 1 41 41 ILE N N 15 121.397 0.3 . 1 . . . . . 421 ILE N . 51895 1 112 . 1 . 1 42 42 LEU H H 1 8.123 0.020 . 1 . . . . . 422 LEU H . 51895 1 113 . 1 . 1 42 42 LEU CA C 13 51.785 0.3 . 1 . . . . . 422 LEU CA . 51895 1 114 . 1 . 1 42 42 LEU N N 15 125.160 0.3 . 1 . . . . . 422 LEU N . 51895 1 115 . 1 . 1 43 43 ASP H H 1 8.042 0.020 . 1 . . . . . 423 ASP H . 51895 1 116 . 1 . 1 43 43 ASP CA C 13 51.243 0.3 . 1 . . . . . 423 ASP CA . 51895 1 117 . 1 . 1 43 43 ASP N N 15 121.465 0.3 . 1 . . . . . 423 ASP N . 51895 1 118 . 1 . 1 44 44 VAL H H 1 7.845 0.020 . 1 . . . . . 424 VAL H . 51895 1 119 . 1 . 1 44 44 VAL CA C 13 56.781 0.3 . 1 . . . . . 424 VAL CA . 51895 1 120 . 1 . 1 44 44 VAL N N 15 121.416 0.3 . 1 . . . . . 424 VAL N . 51895 1 121 . 1 . 1 45 45 PRO CA C 13 59.936 0.3 . 1 . . . . . 425 PRO CA . 51895 1 122 . 1 . 1 46 46 GLU H H 1 8.298 0.020 . 1 . . . . . 426 GLU H . 51895 1 123 . 1 . 1 46 46 GLU CA C 13 53.416 0.3 . 1 . . . . . 426 GLU CA . 51895 1 124 . 1 . 1 46 46 GLU N N 15 121.338 0.3 . 1 . . . . . 426 GLU N . 51895 1 125 . 1 . 1 47 47 ILE H H 1 8.098 0.020 . 1 . . . . . 427 ILE H . 51895 1 126 . 1 . 1 47 47 ILE CA C 13 57.880 0.3 . 1 . . . . . 427 ILE CA . 51895 1 127 . 1 . 1 47 47 ILE N N 15 122.903 0.3 . 1 . . . . . 427 ILE N . 51895 1 128 . 1 . 1 48 48 VAL H H 1 8.182 0.020 . 1 . . . . . 428 VAL H . 51895 1 129 . 1 . 1 48 48 VAL CA C 13 59.176 0.3 . 1 . . . . . 428 VAL CA . 51895 1 130 . 1 . 1 48 48 VAL N N 15 126.112 0.3 . 1 . . . . . 428 VAL N . 51895 1 131 . 1 . 1 49 49 ILE H H 1 8.258 0.020 . 1 . . . . . 429 ILE H . 51895 1 132 . 1 . 1 49 49 ILE CA C 13 57.817 0.3 . 1 . . . . . 429 ILE CA . 51895 1 133 . 1 . 1 49 49 ILE N N 15 126.290 0.3 . 1 . . . . . 429 ILE N . 51895 1 134 . 1 . 1 50 50 SER H H 1 8.292 0.020 . 1 . . . . . 430 SER H . 51895 1 135 . 1 . 1 50 50 SER CA C 13 55.208 0.3 . 1 . . . . . 430 SER CA . 51895 1 136 . 1 . 1 50 50 SER N N 15 120.536 0.3 . 1 . . . . . 430 SER N . 51895 1 137 . 1 . 1 51 51 GLY H H 1 8.344 0.020 . 1 . . . . . 431 GLY H . 51895 1 138 . 1 . 1 51 51 GLY CA C 13 42.333 0.3 . 1 . . . . . 431 GLY CA . 51895 1 139 . 1 . 1 51 51 GLY N N 15 110.982 0.3 . 1 . . . . . 431 GLY N . 51895 1 140 . 1 . 1 52 52 ASN H H 1 8.180 0.020 . 1 . . . . . 432 ASN H . 51895 1 141 . 1 . 1 52 52 ASN CA C 13 50.014 0.3 . 1 . . . . . 432 ASN CA . 51895 1 142 . 1 . 1 52 52 ASN N N 15 118.329 0.3 . 1 . . . . . 432 ASN N . 51895 1 143 . 1 . 1 53 53 GLY H H 1 8.276 0.020 . 1 . . . . . 433 GLY H . 51895 1 144 . 1 . 1 53 53 GLY CA C 13 42.026 0.3 . 1 . . . . . 433 GLY CA . 51895 1 145 . 1 . 1 53 53 GLY N N 15 109.003 0.3 . 1 . . . . . 433 GLY N . 51895 1 146 . 1 . 1 54 54 GLN H H 1 7.929 0.020 . 1 . . . . . 434 GLN H . 51895 1 147 . 1 . 1 54 54 GLN CA C 13 50.625 0.3 . 1 . . . . . 434 GLN CA . 51895 1 148 . 1 . 1 54 54 GLN N N 15 120.209 0.3 . 1 . . . . . 434 GLN N . 51895 1 149 . 1 . 1 55 55 PRO CA C 13 60.002 0.3 . 1 . . . . . 435 PRO CA . 51895 1 150 . 1 . 1 56 56 ARG H H 1 8.359 0.020 . 1 . . . . . 436 ARG H . 51895 1 151 . 1 . 1 56 56 ARG CA C 13 52.933 0.3 . 1 . . . . . 436 ARG CA . 51895 1 152 . 1 . 1 56 56 ARG N N 15 121.798 0.3 . 1 . . . . . 436 ARG N . 51895 1 153 . 1 . 1 57 57 ARG H H 1 8.306 0.020 . 1 . . . . . 437 ARG H . 51895 1 154 . 1 . 1 57 57 ARG CA C 13 53.075 0.3 . 1 . . . . . 437 ARG CA . 51895 1 155 . 1 . 1 57 57 ARG N N 15 123.115 0.3 . 1 . . . . . 437 ARG N . 51895 1 156 . 1 . 1 58 58 ARG H H 1 8.363 0.020 . 1 . . . . . 438 ARG H . 51895 1 157 . 1 . 1 58 58 ARG CA C 13 53.064 0.3 . 1 . . . . . 438 ARG CA . 51895 1 158 . 1 . 1 58 58 ARG N N 15 123.307 0.3 . 1 . . . . . 438 ARG N . 51895 1 159 . 1 . 1 59 59 SER H H 1 8.378 0.020 . 1 . . . . . 439 SER H . 51895 1 160 . 1 . 1 59 59 SER CA C 13 54.954 0.3 . 1 . . . . . 439 SER CA . 51895 1 161 . 1 . 1 59 59 SER N N 15 117.888 0.3 . 1 . . . . . 439 SER N . 51895 1 162 . 1 . 1 60 60 ILE H H 1 8.145 0.020 . 1 . . . . . 440 ILE H . 51895 1 163 . 1 . 1 60 60 ILE CA C 13 58.879 0.3 . 1 . . . . . 440 ILE CA . 51895 1 164 . 1 . 1 60 60 ILE N N 15 122.311 0.3 . 1 . . . . . 440 ILE N . 51895 1 165 . 1 . 1 61 61 GLN H H 1 8.180 0.020 . 1 . . . . . 441 GLN H . 51895 1 166 . 1 . 1 61 61 GLN CA C 13 53.003 0.3 . 1 . . . . . 441 GLN CA . 51895 1 167 . 1 . 1 61 61 GLN N N 15 122.874 0.3 . 1 . . . . . 441 GLN N . 51895 1 168 . 1 . 1 62 62 ASP H H 1 8.030 0.020 . 1 . . . . . 442 ASP H . 51895 1 169 . 1 . 1 62 62 ASP CA C 13 51.257 0.3 . 1 . . . . . 442 ASP CA . 51895 1 170 . 1 . 1 62 62 ASP N N 15 121.472 0.3 . 1 . . . . . 442 ASP N . 51895 1 171 . 1 . 1 63 63 LEU H H 1 8.095 0.020 . 1 . . . . . 443 LEU H . 51895 1 172 . 1 . 1 63 63 LEU CA C 13 52.381 0.3 . 1 . . . . . 443 LEU CA . 51895 1 173 . 1 . 1 63 63 LEU N N 15 122.715 0.3 . 1 . . . . . 443 LEU N . 51895 1 174 . 1 . 1 64 64 THR H H 1 8.076 0.020 . 1 . . . . . 444 THR H . 51895 1 175 . 1 . 1 64 64 THR CA C 13 59.629 0.3 . 1 . . . . . 444 THR CA . 51895 1 176 . 1 . 1 64 64 THR N N 15 114.871 0.3 . 1 . . . . . 444 THR N . 51895 1 177 . 1 . 1 65 65 VAL H H 1 7.945 0.020 . 1 . . . . . 445 VAL H . 51895 1 178 . 1 . 1 65 65 VAL CA C 13 59.435 0.3 . 1 . . . . . 445 VAL CA . 51895 1 179 . 1 . 1 65 65 VAL N N 15 122.628 0.3 . 1 . . . . . 445 VAL N . 51895 1 180 . 1 . 1 66 66 THR H H 1 8.179 0.020 . 1 . . . . . 446 THR H . 51895 1 181 . 1 . 1 66 66 THR CA C 13 59.198 0.3 . 1 . . . . . 446 THR CA . 51895 1 182 . 1 . 1 66 66 THR N N 15 117.811 0.3 . 1 . . . . . 446 THR N . 51895 1 183 . 1 . 1 67 67 GLY H H 1 8.297 0.020 . 1 . . . . . 447 GLY H . 51895 1 184 . 1 . 1 67 67 GLY CA C 13 42.040 0.3 . 1 . . . . . 447 GLY CA . 51895 1 185 . 1 . 1 67 67 GLY N N 15 111.419 0.3 . 1 . . . . . 447 GLY N . 51895 1 186 . 1 . 1 68 68 THR H H 1 7.897 0.020 . 1 . . . . . 448 THR H . 51895 1 187 . 1 . 1 68 68 THR CA C 13 58.579 0.3 . 1 . . . . . 448 THR CA . 51895 1 188 . 1 . 1 68 68 THR N N 15 112.891 0.3 . 1 . . . . . 448 THR N . 51895 1 189 . 1 . 1 69 69 GLU H H 1 8.350 0.020 . 1 . . . . . 449 GLU H . 51895 1 190 . 1 . 1 69 69 GLU CA C 13 51.437 0.3 . 1 . . . . . 449 GLU CA . 51895 1 191 . 1 . 1 69 69 GLU N N 15 124.733 0.3 . 1 . . . . . 449 GLU N . 51895 1 192 . 1 . 1 70 70 PRO CA C 13 60.501 0.3 . 1 . . . . . 450 PRO CA . 51895 1 193 . 1 . 1 71 71 GLY H H 1 8.400 0.020 . 1 . . . . . 451 GLY H . 51895 1 194 . 1 . 1 71 71 GLY CA C 13 41.982 0.3 . 1 . . . . . 451 GLY CA . 51895 1 195 . 1 . 1 71 71 GLY N N 15 109.037 0.3 . 1 . . . . . 451 GLY N . 51895 1 196 . 1 . 1 72 72 GLN H H 1 7.959 0.020 . 1 . . . . . 452 GLN H . 51895 1 197 . 1 . 1 72 72 GLN CA C 13 52.517 0.3 . 1 . . . . . 452 GLN CA . 51895 1 198 . 1 . 1 72 72 GLN N N 15 119.576 0.3 . 1 . . . . . 452 GLN N . 51895 1 199 . 1 . 1 73 73 VAL H H 1 8.111 0.020 . 1 . . . . . 453 VAL H . 51895 1 200 . 1 . 1 73 73 VAL CA C 13 59.616 0.3 . 1 . . . . . 453 VAL CA . 51895 1 201 . 1 . 1 73 73 VAL N N 15 121.506 0.3 . 1 . . . . . 453 VAL N . 51895 1 202 . 1 . 1 74 74 SER H H 1 8.313 0.020 . 1 . . . . . 454 SER H . 51895 1 203 . 1 . 1 74 74 SER CA C 13 55.208 0.3 . 1 . . . . . 454 SER CA . 51895 1 204 . 1 . 1 74 74 SER N N 15 119.339 0.3 . 1 . . . . . 454 SER N . 51895 1 205 . 1 . 1 75 75 SER H H 1 8.213 0.020 . 1 . . . . . 455 SER H . 51895 1 206 . 1 . 1 75 75 SER CA C 13 55.266 0.3 . 1 . . . . . 455 SER CA . 51895 1 207 . 1 . 1 75 75 SER N N 15 117.816 0.3 . 1 . . . . . 455 SER N . 51895 1 208 . 1 . 1 76 76 ARG H H 1 8.177 0.020 . 1 . . . . . 456 ARG H . 51895 1 209 . 1 . 1 76 76 ARG CA C 13 53.003 0.3 . 1 . . . . . 456 ARG CA . 51895 1 210 . 1 . 1 76 76 ARG N N 15 122.630 0.3 . 1 . . . . . 456 ARG N . 51895 1 211 . 1 . 1 77 77 SER H H 1 8.168 0.020 . 1 . . . . . 457 SER H . 51895 1 212 . 1 . 1 77 77 SER CA C 13 55.190 0.3 . 1 . . . . . 457 SER CA . 51895 1 213 . 1 . 1 77 77 SER N N 15 116.711 0.3 . 1 . . . . . 457 SER N . 51895 1 214 . 1 . 1 78 78 SER H H 1 8.233 0.020 . 1 . . . . . 458 SER H . 51895 1 215 . 1 . 1 78 78 SER CA C 13 55.266 0.3 . 1 . . . . . 458 SER CA . 51895 1 216 . 1 . 1 78 78 SER N N 15 117.965 0.3 . 1 . . . . . 458 SER N . 51895 1 217 . 1 . 1 79 79 SER H H 1 8.155 0.020 . 1 . . . . . 459 SER H . 51895 1 218 . 1 . 1 79 79 SER CA C 13 53.235 0.3 . 1 . . . . . 459 SER CA . 51895 1 219 . 1 . 1 79 79 SER N N 15 118.696 0.3 . 1 . . . . . 459 SER N . 51895 1 220 . 1 . 1 80 80 PRO CA C 13 60.449 0.3 . 1 . . . . . 460 PRO CA . 51895 1 221 . 1 . 1 81 81 SER H H 1 8.217 0.020 . 1 . . . . . 461 SER H . 51895 1 222 . 1 . 1 81 81 SER CA C 13 55.266 0.3 . 1 . . . . . 461 SER CA . 51895 1 223 . 1 . 1 81 81 SER N N 15 116.013 0.3 . 1 . . . . . 461 SER N . 51895 1 224 . 1 . 1 82 82 VAL H H 1 7.945 0.020 . 1 . . . . . 462 VAL H . 51895 1 225 . 1 . 1 82 82 VAL CA C 13 59.210 0.3 . 1 . . . . . 462 VAL CA . 51895 1 226 . 1 . 1 82 82 VAL N N 15 121.998 0.3 . 1 . . . . . 462 VAL N . 51895 1 227 . 1 . 1 83 83 ARG H H 1 8.191 0.020 . 1 . . . . . 463 ARG H . 51895 1 228 . 1 . 1 83 83 ARG CA C 13 53.010 0.3 . 1 . . . . . 463 ARG CA . 51895 1 229 . 1 . 1 83 83 ARG N N 15 124.815 0.3 . 1 . . . . . 463 ARG N . 51895 1 230 . 1 . 1 84 84 MET H H 1 8.387 0.020 . 1 . . . . . 464 MET H . 51895 1 231 . 1 . 1 84 84 MET CA C 13 52.460 0.3 . 1 . . . . . 464 MET CA . 51895 1 232 . 1 . 1 84 84 MET N N 15 122.344 0.3 . 1 . . . . . 464 MET N . 51895 1 233 . 1 . 1 85 85 ILE H H 1 8.145 0.020 . 1 . . . . . 465 ILE H . 51895 1 234 . 1 . 1 85 85 ILE CA C 13 57.934 0.3 . 1 . . . . . 465 ILE CA . 51895 1 235 . 1 . 1 85 85 ILE N N 15 123.149 0.3 . 1 . . . . . 465 ILE N . 51895 1 236 . 1 . 1 86 86 THR H H 1 8.168 0.020 . 1 . . . . . 466 THR H . 51895 1 237 . 1 . 1 86 86 THR CA C 13 58.340 0.3 . 1 . . . . . 466 THR CA . 51895 1 238 . 1 . 1 86 86 THR N N 15 118.738 0.3 . 1 . . . . . 466 THR N . 51895 1 239 . 1 . 1 87 87 THR H H 1 8.068 0.020 . 1 . . . . . 467 THR H . 51895 1 240 . 1 . 1 87 87 THR CA C 13 58.514 0.3 . 1 . . . . . 467 THR CA . 51895 1 241 . 1 . 1 87 87 THR N N 15 116.160 0.3 . 1 . . . . . 467 THR N . 51895 1 242 . 1 . 1 88 88 SER H H 1 8.195 0.020 . 1 . . . . . 468 SER H . 51895 1 243 . 1 . 1 88 88 SER CA C 13 55.207 0.3 . 1 . . . . . 468 SER CA . 51895 1 244 . 1 . 1 88 88 SER N N 15 117.873 0.3 . 1 . . . . . 468 SER N . 51895 1 245 . 1 . 1 89 89 GLY H H 1 8.126 0.020 . 1 . . . . . 469 GLY H . 51895 1 246 . 1 . 1 89 89 GLY CA C 13 41.518 0.3 . 1 . . . . . 469 GLY CA . 51895 1 247 . 1 . 1 89 89 GLY N N 15 110.665 0.3 . 1 . . . . . 469 GLY N . 51895 1 248 . 1 . 1 90 90 PRO CA C 13 60.080 0.3 . 1 . . . . . 470 PRO CA . 51895 1 249 . 1 . 1 91 91 THR H H 1 8.205 0.020 . 1 . . . . . 471 THR H . 51895 1 250 . 1 . 1 91 91 THR CA C 13 58.745 0.3 . 1 . . . . . 471 THR CA . 51895 1 251 . 1 . 1 91 91 THR N N 15 114.201 0.3 . 1 . . . . . 471 THR N . 51895 1 252 . 1 . 1 92 92 SER H H 1 8.131 0.020 . 1 . . . . . 472 SER H . 51895 1 253 . 1 . 1 92 92 SER CA C 13 55.185 0.3 . 1 . . . . . 472 SER CA . 51895 1 254 . 1 . 1 92 92 SER N N 15 117.721 0.3 . 1 . . . . . 472 SER N . 51895 1 255 . 1 . 1 93 93 GLU H H 1 8.312 0.020 . 1 . . . . . 473 GLU H . 51895 1 256 . 1 . 1 93 93 GLU CA C 13 53.409 0.3 . 1 . . . . . 473 GLU CA . 51895 1 257 . 1 . 1 93 93 GLU N N 15 123.341 0.3 . 1 . . . . . 473 GLU N . 51895 1 258 . 1 . 1 94 94 LYS H H 1 7.812 0.020 . 1 . . . . . 474 LYS H . 51895 1 259 . 1 . 1 94 94 LYS CA C 13 54.573 0.3 . 1 . . . . . 474 LYS CA . 51895 1 260 . 1 . 1 94 94 LYS N N 15 126.845 0.3 . 1 . . . . . 474 LYS N . 51895 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 51895 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name TAK1_hsqc _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H1 #INAME 2 N15 1 8.095 122.823 0 U 0.000e+000 0.00e+000 - 0 221 222 0 # H/N K474 2 7.841 121.403 0 U 0.000e+000 0.00e+000 - 0 89 90 0 # H/N V424 3 8.265 122.697 0 U 0.000e+000 0.00e+000 - 0 109 110 0 # H/N R413 4 8.328 110.303 0 U 0.000e+000 0.00e+000 - 0 5 6 0 # H/N G385 5 8.129 117.692 0 U 0.000e+000 0.00e+000 - 0 45 46 0 # H/N S472 6 7.828 112.021 0 U 0.000e+000 0.00e+000 - 0 17 18 0 # H/N T402 7 7.941 121.976 0 U 0.000e+000 0.00e+000 - 0 91 92 0 # H/N V462 8 8.348 124.715 0 U 0.000e+000 0.00e+000 - 0 129 130 0 # H/N E449 9 8.379 110.865 0 U 0.000e+000 0.00e+000 - 0 13 14 0 # H/N G411 10 8.217 115.977 0 U 0.000e+000 0.00e+000 - 0 25 26 0 # H/N S461 11 8.125 121.045 0 U 0.000e+000 0.00e+000 - 0 75 76 0 # H/N M392 12 8.145 123.154 0 U 0.000e+000 0.00e+000 - 0 117 118 0 # H/N I465 13 8.107 121.506 0 U 0.000e+000 0.00e+000 - 0 79 80 0 # H/N V453 14 8.311 123.321 0 U 0.000e+000 0.00e+000 - 0 123 124 0 # H/N E473 15 7.975 125.469 0 U 0.000e+000 0.00e+000 - 0 141 142 0 # H/N A416 16 7.883 118.853 0 U 0.000e+000 0.00e+000 - 0 53 54 0 # H/N Y405 17 7.838 119.596 0 U 0.000e+000 0.00e+000 - 0 65 66 0 # H/N R398 18 8.114 118.628 0 U 0.000e+000 0.00e+000 - 0 182 183 0 # H/N N420 19 8.382 123.428 0 U 0.000e+000 0.00e+000 - 0 125 126 0 # H/N K414 20 8.168 116.698 0 U 0.000e+000 0.00e+000 - 0 33 34 0 # H/N S457 21 7.822 121.112 0 U 0.000e+000 0.00e+000 - 0 204 205 0 # H/N A401 22 8.038 121.440 0 U 0.000e+000 0.00e+000 - 0 575 576 0 # H/N D442 23 8.116 118.704 0 U 0.000e+000 0.00e+000 - 0 51 52 0 # H/N D391 24 7.958 119.557 0 U 0.000e+000 0.00e+000 - 0 63 64 0 # H/N Q452 25 8.051 123.170 0 U 0.000e+000 0.00e+000 - 0 119 120 0 # H/N A397 26 8.174 122.577 0 U 0.000e+000 0.00e+000 - 0 582 583 0 # H/N 86 27 7.997 120.878 0 U 0.000e+000 0.00e+000 - 0 73 74 0 # H/N H412 28 8.191 117.745 0 U 0.000e+000 0.00e+000 - 0 176 177 0 # H/N T446 29 8.092 122.724 0 U 0.000e+000 0.00e+000 - 0 115 116 0 # H/N L443 30 8.181 126.128 0 U 0.000e+000 0.00e+000 - 0 143 144 0 # H/N V428 31 7.696 118.044 0 U 0.000e+000 0.00e+000 - 0 57 58 0 # H/N 29 32 8.244 122.565 0 U 0.000e+000 0.00e+000 - 0 107 108 0 # H/N E394 33 8.012 115.810 0 U 0.000e+000 0.00e+000 - 0 29 30 0 # H/N T415 34 8.125 110.627 0 U 0.000e+000 0.00e+000 - 0 9 10 0 # H/N G469 35 8.041 121.436 0 U 0.000e+000 0.00e+000 - 0 207 208 0 # H/N D423 36 8.180 118.326 0 U 0.000e+000 0.00e+000 - 0 47 48 0 # H/N N432 37 8.091 121.642 0 U 0.000e+000 0.00e+000 - 0 81 82 0 # H/N F418 38 8.194 117.768 0 U 0.000e+000 0.00e+000 - 0 570 571 0 # H/N 84 39 8.123 125.165 0 U 0.000e+000 0.00e+000 - 0 135 136 0 # H/N L422 40 8.340 122.096 0 U 0.000e+000 0.00e+000 - 0 589 590 0 # H/N 87 41 8.378 117.868 0 U 0.000e+000 0.00e+000 - 0 39 40 0 # H/N S439 42 8.399 108.988 0 U 0.000e+000 0.00e+000 - 0 1 2 0 # H/N G451 43 7.944 122.620 0 U 0.000e+000 0.00e+000 - 0 93 94 0 # H/N V445 44 8.372 123.402 0 U 0.000e+000 0.00e+000 - 0 127 128 0 # H/N R438 45 8.312 119.310 0 U 0.000e+000 0.00e+000 - 0 59 60 0 # H/N S454 46 8.275 108.981 0 U 0.000e+000 0.00e+000 - 0 3 4 0 # H/N G433 47 8.361 121.801 0 U 0.000e+000 0.00e+000 - 0 95 96 0 # H/N R436 48 8.329 117.138 0 U 0.000e+000 0.00e+000 - 0 37 38 0 # H/N S393 49 8.071 119.453 0 U 0.000e+000 0.00e+000 - 0 61 62 0 # H/N K386 50 8.345 110.920 0 U 0.000e+000 0.00e+000 - 0 11 12 0 # H/N G431 51 8.346 122.541 0 U 0.000e+000 0.00e+000 - 0 101 102 0 # H/N E384 52 7.810 126.855 0 U 0.000e+000 0.00e+000 - 0 147 148 0 # H/N I427 53 8.012 121.337 0 U 0.000e+000 0.00e+000 - 0 83 84 0 # H/N I421 54 8.310 125.492 0 U 0.000e+000 0.00e+000 - 0 137 138 0 # H/N A390 55 8.156 116.993 0 U 0.000e+000 0.00e+000 - 0 35 36 0 # H/N S389 56 8.067 114.863 0 U 0.000e+000 0.00e+000 - 0 23 24 0 # H/N T444 57 8.300 123.050 0 U 0.000e+000 0.00e+000 - 0 121 122 0 # H/N R437 58 7.763 117.552 0 U 0.000e+000 0.00e+000 - 0 55 56 0 # H/N S406 59 8.290 120.543 0 U 0.000e+000 0.00e+000 - 0 71 72 0 # H/N S430 60 8.167 110.164 0 U 0.000e+000 0.00e+000 - 0 7 8 0 # H/N G419 61 8.249 122.350 0 U 0.000e+000 0.00e+000 - 0 105 106 0 # H/N S455 62 8.013 124.343 0 U 0.000e+000 0.00e+000 - 0 133 134 0 # H/N K407 63 8.298 121.315 0 U 0.000e+000 0.00e+000 - 0 77 78 0 # H/N E426 64 8.351 122.280 0 U 0.000e+000 0.00e+000 - 0 99 100 0 # H/N M388 65 8.257 126.275 0 U 0.000e+000 0.00e+000 - 0 145 146 0 # H/N A404 66 8.158 118.669 0 U 0.000e+000 0.00e+000 - 0 271 272 0 # H/N S459 67 7.847 115.977 0 U 0.000e+000 0.00e+000 - 0 31 32 0 # H/N T403 68 8.297 111.380 0 U 0.000e+000 0.00e+000 - 0 15 16 0 # H/N G447 69 7.971 121.522 0 U 0.000e+000 0.00e+000 - 0 85 86 0 # H/N E396 70 8.174 122.644 0 U 0.000e+000 0.00e+000 - 0 111 112 0 # H/N R456 71 8.041 125.453 0 U 0.000e+000 0.00e+000 - 0 139 140 0 # H/N A400 72 8.203 114.174 0 U 0.000e+000 0.00e+000 - 0 21 22 0 # H/N T471 73 8.167 118.713 0 U 0.000e+000 0.00e+000 - 0 49 50 0 # H/N T466 74 8.065 116.127 0 U 0.000e+000 0.00e+000 - 0 27 28 0 # H/N T467 75 8.260 126.246 0 U 0.000e+000 0.00e+000 - 0 459 460 0 # H/N I429 76 7.853 121.188 0 U 0.000e+000 0.00e+000 - 0 87 88 0 # H/N I399 77 8.179 122.867 0 U 0.000e+000 0.00e+000 - 0 113 114 0 # H/N Q441 78 8.057 114.904 0 U 0.000e+000 0.00e+000 - 0 162 163 0 # H/N S417 79 7.929 120.185 0 U 0.000e+000 0.00e+000 - 0 67 68 0 # H/N Q434 80 7.893 112.847 0 U 0.000e+000 0.00e+000 - 0 19 20 0 # H/N T448 81 8.389 122.342 0 U 0.000e+000 0.00e+000 - 0 97 98 0 # H/N M464 82 8.190 124.799 0 U 0.000e+000 0.00e+000 - 0 131 132 0 # H/N R463 83 7.745 120.376 0 U 0.000e+000 0.00e+000 - 0 69 70 0 # H/N I395 84 8.237 117.956 0 U 0.000e+000 0.00e+000 - 0 43 44 0 # H/N S458 85 8.144 122.294 0 U 0.000e+000 0.00e+000 - 0 103 104 0 # H/N I440 86 8.194 117.833 0 U 0.000e+000 0.00e+000 - 0 41 42 0 # H/N S468 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . Hz . . . . . . 51895 1 2 . . N 15 N . . . Hz . . . . . . 51895 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 51895 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name TAK1_hnca _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D HNCA' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 N15 #INAME 3 C13 1 8.095 122.823 53.650 0 U 0.000e+000 0.00e+000 - 0 221 222 223 0 # CA-1 K474 2 8.095 122.823 58.034 0 U 0.000e+000 0.00e+000 - 0 221 222 302 0 # CA K474 3 7.841 121.403 56.710 0 U 0.000e+000 0.00e+000 - 0 89 90 390 0 # CA V424 4 7.841 121.403 51.402 0 U 0.000e+000 0.00e+000 - 0 89 90 203 0 # CA-1 V424 5 8.265 122.697 53.151 0 U 0.000e+000 0.00e+000 - 0 109 110 214 0 # CA-1 R413 6 8.265 122.697 52.401 0 U 0.000e+000 0.00e+000 - 0 109 110 298 0 # CA R413 7 8.328 110.303 42.218 0 U 0.000e+000 0.00e+000 - 0 5 6 242 0 # CA G385 8 8.328 110.303 53.900 0 U 0.000e+000 0.00e+000 - 0 5 6 152 0 # CA-1 G385 9 8.129 117.692 60.888 0 U 0.000e+000 0.00e+000 - 0 45 46 351 0 # CB S472 10 8.129 117.692 55.315 0 U 0.000e+000 0.00e+000 - 0 45 46 262 0 # CA S472 11 8.129 117.692 58.700 0 U 0.000e+000 0.00e+000 - 0 45 46 175 0 # CA-1 S472 12 7.828 112.021 50.292 0 U 0.000e+000 0.00e+000 - 0 17 18 158 0 # CA-1 T402 13 7.828 112.021 59.755 0 U 0.000e+000 0.00e+000 - 0 17 18 248 0 # CA T402 14 7.941 121.976 55.509 0 U 0.000e+000 0.00e+000 - 0 91 92 226 0 # CA-1 V462 15 7.941 121.976 59.311 0 U 0.000e+000 0.00e+000 - 0 91 92 291 0 # CA V462 16 8.348 124.715 58.534 0 U 0.000e+000 0.00e+000 - 0 129 130 231 0 # CA-1 E449 17 8.348 124.715 51.652 0 U 0.000e+000 0.00e+000 - 0 129 130 310 0 # CA E449 18 8.379 110.865 60.060 0 U 0.000e+000 0.00e+000 - 0 13 14 155 0 # CA-1 G411 19 8.379 110.865 42.523 0 U 0.000e+000 0.00e+000 - 0 13 14 246 0 # CA G411 20 8.217 115.977 55.509 0 U 0.000e+000 0.00e+000 - 0 25 26 251 0 # CA S461 21 8.217 115.977 60.814 0 U 0.000e+000 0.00e+000 - 0 25 26 339 0 # CB S461 22 8.217 115.977 60.448 0 U 0.000e+000 0.00e+000 - 0 25 26 167 0 # CA-1 S461 23 8.125 121.045 51.569 0 U 0.000e+000 0.00e+000 - 0 75 76 196 0 # CA-1 M392 24 8.125 121.045 53.040 0 U 0.000e+000 0.00e+000 - 0 75 76 284 0 # CA M392 25 8.145 123.154 58.145 0 U 0.000e+000 0.00e+000 - 0 117 118 303 0 # CA I465 26 8.145 123.154 52.374 0 U 0.000e+000 0.00e+000 - 0 117 118 218 0 # CA-1 I465 27 8.107 121.506 52.707 0 U 0.000e+000 0.00e+000 - 0 79 80 198 0 # CA-1 V453 28 8.107 121.506 59.588 0 U 0.000e+000 0.00e+000 - 0 79 80 286 0 # CA V453 29 8.311 123.321 53.705 0 U 0.000e+000 0.00e+000 - 0 123 124 307 0 # CA E473 30 8.311 123.321 55.370 0 U 0.000e+000 0.00e+000 - 0 123 124 228 0 # CA-1 E473 31 7.975 125.469 59.161 0 U 0.000e+000 0.00e+000 - 0 141 142 237 0 # CA-1 A416 32 7.975 125.469 49.932 0 U 0.000e+000 0.00e+000 - 0 141 142 316 0 # CA A416 33 7.883 118.853 49.987 0 U 0.000e+000 0.00e+000 - 0 53 54 185 0 # CA-1 Y405 34 7.883 118.853 55.176 0 U 0.000e+000 0.00e+000 - 0 53 54 275 0 # CA Y405 35 7.838 119.596 54.871 0 U 0.000e+000 0.00e+000 - 0 65 66 279 0 # CA R398 36 7.838 119.596 50.958 0 U 0.000e+000 0.00e+000 - 0 65 66 191 0 # CA-1 R398 37 8.114 118.628 50.098 0 U 0.000e+000 0.00e+000 - 0 182 183 270 0 # CA N420 38 8.114 118.628 42.273 0 U 0.000e+000 0.00e+000 - 0 182 183 184 0 # CA-1 N420 39 8.382 123.428 53.317 0 U 0.000e+000 0.00e+000 - 0 125 126 308 0 # CA K414 40 8.382 123.428 52.669 0 U 0.000e+000 0.00e+000 - 0 125 126 230 0 # CA-1 K414 41 8.168 116.698 53.345 0 U 0.000e+000 0.00e+000 - 0 33 34 169 0 # CA-1 S457 42 8.168 116.698 60.739 0 U 0.000e+000 0.00e+000 - 0 33 34 342 0 # CB S457 43 8.168 116.698 55.426 0 U 0.000e+000 0.00e+000 - 0 33 34 257 0 # CA S457 44 7.822 121.112 50.598 0 U 0.000e+000 0.00e+000 - 0 204 205 206 0 # CA-1 A401 45 7.822 121.112 50.348 0 U 0.000e+000 0.00e+000 - 0 204 205 478 0 # CA A401 46 8.038 121.440 53.341 0 U 0.000e+000 0.00e+000 - 0 575 576 577 0 # CA-1 D442 47 8.038 121.440 51.480 0 U 0.000e+000 0.00e+000 - 0 575 576 578 0 # CA D442 48 8.116 118.704 50.070 0 U 0.000e+000 0.00e+000 - 0 51 52 181 0 # CA-1 D391 49 8.116 118.704 51.541 0 U 0.000e+000 0.00e+000 - 0 51 52 269 0 # CA D391 50 7.958 119.557 52.762 0 U 0.000e+000 0.00e+000 - 0 63 64 278 0 # CA Q452 51 7.958 119.557 42.356 0 U 0.000e+000 0.00e+000 - 0 63 64 190 0 # CA-1 Q452 52 8.051 123.170 50.958 0 U 0.000e+000 0.00e+000 - 0 119 120 304 0 # CA A397 53 8.051 123.170 55.370 0 U 0.000e+000 0.00e+000 - 0 119 120 224 0 # CA-1 A397 54 8.174 122.577 55.529 0 U 0.000e+000 0.00e+000 - 0 582 583 584 0 # CA-1 86 55 7.997 120.878 53.206 0 U 0.000e+000 0.00e+000 - 0 73 74 283 0 # CA H412 56 7.997 120.878 42.384 0 U 0.000e+000 0.00e+000 - 0 73 74 195 0 # CA-1 H412 57 8.191 117.745 59.005 0 U 0.000e+000 0.00e+000 - 0 176 177 265 0 # CA T446 58 8.191 117.745 59.227 0 U 0.000e+000 0.00e+000 - 0 176 177 178 0 # CA-1 T446 59 8.092 122.724 52.374 0 U 0.000e+000 0.00e+000 - 0 115 116 301 0 # CA L443 60 8.092 122.724 51.556 0 U 0.000e+000 0.00e+000 - 0 115 116 220 0 # CA-1 L443 61 8.181 126.128 59.283 0 U 0.000e+000 0.00e+000 - 0 143 144 317 0 # CA V428 62 8.181 126.128 58.006 0 U 0.000e+000 0.00e+000 - 0 143 144 238 0 # CA-1 V428 63 7.696 118.044 42.495 0 U 0.000e+000 0.00e+000 - 0 57 58 187 0 # CA-1 29 64 7.696 118.044 50.209 0 U 0.000e+000 0.00e+000 - 0 57 58 264 0 # CA 29 65 8.244 122.565 56.647 0 U 0.000e+000 0.00e+000 - 0 107 108 215 0 # CA-1 E394 66 8.244 122.565 55.259 0 U 0.000e+000 0.00e+000 - 0 107 108 297 0 # CA E394 67 8.012 115.810 58.756 0 U 0.000e+000 0.00e+000 - 0 29 30 253 0 # CA T415 68 8.012 115.810 53.622 0 U 0.000e+000 0.00e+000 - 0 29 30 165 0 # CA-1 T415 69 8.125 110.627 41.635 0 U 0.000e+000 0.00e+000 - 0 9 10 244 0 # CA G469 70 8.125 110.627 55.343 0 U 0.000e+000 0.00e+000 - 0 9 10 154 0 # CA-1 G469 71 8.041 121.436 51.422 0 U 0.000e+000 0.00e+000 - 0 207 208 290 0 # CA D423 72 8.041 121.436 51.657 0 U 0.000e+000 0.00e+000 - 0 207 208 209 0 # CA-1 D423 73 8.180 118.326 50.237 0 U 0.000e+000 0.00e+000 - 0 47 48 266 0 # CA N432 74 8.180 118.326 42.578 0 U 0.000e+000 0.00e+000 - 0 47 48 179 0 # CA-1 N432 75 8.091 121.642 55.065 0 U 0.000e+000 0.00e+000 - 0 81 82 287 0 # CA F418 76 8.091 121.642 55.287 0 U 0.000e+000 0.00e+000 - 0 81 82 199 0 # CA-1 F418 77 8.194 117.768 55.394 0 U 0.000e+000 0.00e+000 - 0 570 571 572 0 # CA-1 84 78 8.194 117.768 55.222 0 U 0.000e+000 0.00e+000 - 0 570 571 573 0 # CA 84 79 8.123 125.165 58.478 0 U 0.000e+000 0.00e+000 - 0 135 136 234 0 # CA-1 L422 80 8.123 125.165 51.985 0 U 0.000e+000 0.00e+000 - 0 135 136 313 0 # CA L422 81 8.340 122.096 53.283 0 U 0.000e+000 0.00e+000 - 0 589 590 594 0 # CA 87 82 8.340 122.096 60.115 0 U 0.000e+000 0.00e+000 - 0 589 590 591 0 # CA-1 87 83 8.378 117.868 53.234 0 U 0.000e+000 0.00e+000 - 0 39 40 172 0 # CA-1 S439 84 8.378 117.868 60.963 0 U 0.000e+000 0.00e+000 - 0 39 40 348 0 # CB S439 85 8.378 117.868 55.037 0 U 0.000e+000 0.00e+000 - 0 39 40 260 0 # CA S439 86 8.399 108.988 42.329 0 U 0.000e+000 0.00e+000 - 0 1 2 240 0 # CA G451 87 8.399 108.988 60.670 0 U 0.000e+000 0.00e+000 - 0 1 2 150 0 # CA-1 G451 88 7.944 122.620 59.644 0 U 0.000e+000 0.00e+000 - 0 93 94 225 0 # CA-1 V445 89 7.944 122.620 59.422 0 U 0.000e+000 0.00e+000 - 0 93 94 293 0 # CA V445 90 8.372 123.402 53.040 0 U 0.000e+000 0.00e+000 - 0 127 128 229 0 # CA-1 R438 91 8.372 123.402 53.262 0 U 0.000e+000 0.00e+000 - 0 127 128 309 0 # CA R438 92 8.312 119.310 59.588 0 U 0.000e+000 0.00e+000 - 0 59 60 188 0 # CA-1 S454 93 8.312 119.310 60.739 0 U 0.000e+000 0.00e+000 - 0 59 60 369 0 # CB S454 94 8.312 119.310 55.398 0 U 0.000e+000 0.00e+000 - 0 59 60 276 0 # CA S454 95 8.275 108.981 50.181 0 U 0.000e+000 0.00e+000 - 0 3 4 151 0 # CA-1 G433 96 8.275 108.981 42.329 0 U 0.000e+000 0.00e+000 - 0 3 4 241 0 # CA G433 97 8.361 121.801 53.040 0 U 0.000e+000 0.00e+000 - 0 95 96 292 0 # CA R436 98 8.361 121.801 60.088 0 U 0.000e+000 0.00e+000 - 0 95 96 210 0 # CA-1 R436 99 8.329 117.138 53.040 0 U 0.000e+000 0.00e+000 - 0 37 38 171 0 # CA-1 S393 100 8.329 117.138 60.515 0 U 0.000e+000 0.00e+000 - 0 37 38 346 0 # CB S393 101 8.329 117.138 56.702 0 U 0.000e+000 0.00e+000 - 0 37 38 259 0 # CA S393 102 8.071 119.453 53.317 0 U 0.000e+000 0.00e+000 - 0 61 62 277 0 # CA K386 103 8.071 119.453 42.107 0 U 0.000e+000 0.00e+000 - 0 61 62 189 0 # CA-1 K386 104 8.345 110.920 42.606 0 U 0.000e+000 0.00e+000 - 0 11 12 245 0 # CA G431 105 8.345 110.920 55.370 0 U 0.000e+000 0.00e+000 - 0 11 12 156 0 # CA-1 G431 106 8.346 122.541 52.374 0 U 0.000e+000 0.00e+000 - 0 101 102 212 0 # CA-1 E384 107 8.346 122.541 53.900 0 U 0.000e+000 0.00e+000 - 0 101 102 296 0 # CA E384 108 7.810 126.855 54.677 0 U 0.000e+000 0.00e+000 - 0 147 148 319 0 # CA I427 109 7.810 126.855 53.686 0 U 0.000e+000 0.00e+000 - 0 147 148 149 0 # CA-1 I427 110 8.012 121.337 50.154 0 U 0.000e+000 0.00e+000 - 0 83 84 200 0 # CA-1 I421 111 8.012 121.337 58.561 0 U 0.000e+000 0.00e+000 - 0 83 84 288 0 # CA I421 112 8.310 125.492 50.015 0 U 0.000e+000 0.00e+000 - 0 137 138 314 0 # CA A390 113 8.310 125.492 55.426 0 U 0.000e+000 0.00e+000 - 0 137 138 235 0 # CA-1 A390 114 8.156 116.993 55.370 0 U 0.000e+000 0.00e+000 - 0 35 36 258 0 # CA S389 115 8.156 116.993 60.888 0 U 0.000e+000 0.00e+000 - 0 35 36 344 0 # CB S389 116 8.156 116.993 52.374 0 U 0.000e+000 0.00e+000 - 0 35 36 170 0 # CA-1 S389 117 8.067 114.863 59.644 0 U 0.000e+000 0.00e+000 - 0 23 24 254 0 # CA T444 118 8.067 114.863 52.374 0 U 0.000e+000 0.00e+000 - 0 23 24 161 0 # CA-1 T444 119 8.300 123.050 53.015 0 U 0.000e+000 0.00e+000 - 0 121 122 227 0 # CA-1 R437 120 8.300 123.050 53.360 0 U 0.000e+000 0.00e+000 - 0 121 122 306 0 # CA R437 121 7.763 117.552 55.176 0 U 0.000e+000 0.00e+000 - 0 55 56 186 0 # CA-1 S406 122 7.763 117.552 54.982 0 U 0.000e+000 0.00e+000 - 0 55 56 263 0 # CA S406 123 7.763 117.552 60.963 0 U 0.000e+000 0.00e+000 - 0 55 56 366 0 # CB S406 124 8.290 120.543 60.814 0 U 0.000e+000 0.00e+000 - 0 71 72 379 0 # CB S430 125 8.290 120.543 55.343 0 U 0.000e+000 0.00e+000 - 0 71 72 282 0 # CA S430 126 8.290 120.543 57.812 0 U 0.000e+000 0.00e+000 - 0 71 72 194 0 # CA-1 S430 127 8.167 110.164 55.010 0 U 0.000e+000 0.00e+000 - 0 7 8 153 0 # CA-1 G419 128 8.167 110.164 42.218 0 U 0.000e+000 0.00e+000 - 0 7 8 243 0 # CA G419 129 8.249 122.350 60.686 0 U 0.000e+000 0.00e+000 - 0 105 106 562 0 # CB S455 130 8.249 122.350 53.168 0 U 0.000e+000 0.00e+000 - 0 105 106 559 0 # CA S455 131 8.249 122.350 55.165 0 U 0.000e+000 0.00e+000 - 0 105 106 560 0 # CA-1 S455 132 8.013 124.343 54.926 0 U 0.000e+000 0.00e+000 - 0 133 134 233 0 # CA-1 K407 133 8.013 124.343 51.541 0 U 0.000e+000 0.00e+000 - 0 133 134 312 0 # CA K407 134 8.298 121.315 53.622 0 U 0.000e+000 0.00e+000 - 0 77 78 285 0 # CA E426 135 8.298 121.315 60.115 0 U 0.000e+000 0.00e+000 - 0 77 78 197 0 # CA-1 E426 136 8.351 122.280 52.362 0 U 0.000e+000 0.00e+000 - 0 99 100 294 0 # CA M388 137 8.351 122.280 53.437 0 U 0.000e+000 0.00e+000 - 0 99 100 213 0 # CA-1 M388 138 8.257 126.275 49.571 0 U 0.000e+000 0.00e+000 - 0 145 146 318 0 # CA A404 139 8.257 126.275 59.116 0 U 0.000e+000 0.00e+000 - 0 145 146 239 0 # CA-1 A404 140 8.158 118.669 55.315 0 U 0.000e+000 0.00e+000 - 0 271 272 273 0 # CA-1 S459 141 8.158 118.669 53.511 0 U 0.000e+000 0.00e+000 - 0 271 272 274 0 # CA S459 142 8.158 118.669 60.142 0 U 0.000e+000 0.00e+000 - 0 271 272 360 0 # CB S459 143 7.847 115.977 59.755 0 U 0.000e+000 0.00e+000 - 0 31 32 166 0 # CA-1 T403 144 7.847 115.977 59.505 0 U 0.000e+000 0.00e+000 - 0 31 32 256 0 # CA T403 145 8.297 111.380 59.144 0 U 0.000e+000 0.00e+000 - 0 15 16 157 0 # CA-1 G447 146 8.297 111.380 42.384 0 U 0.000e+000 0.00e+000 - 0 15 16 247 0 # CA G447 147 7.971 121.522 55.315 0 U 0.000e+000 0.00e+000 - 0 85 86 289 0 # CA E396 148 7.971 121.522 60.365 0 U 0.000e+000 0.00e+000 - 0 85 86 201 0 # CA-1 E396 149 8.174 122.644 53.289 0 U 0.000e+000 0.00e+000 - 0 111 112 300 0 # CA R456 150 8.174 122.644 53.168 0 U 0.000e+000 0.00e+000 - 0 111 112 217 0 # CA-1 R456 151 8.041 125.453 59.949 0 U 0.000e+000 0.00e+000 - 0 139 140 236 0 # CA-1 A400 152 8.041 125.453 50.625 0 U 0.000e+000 0.00e+000 - 0 139 140 315 0 # CA A400 153 8.203 114.174 60.310 0 U 0.000e+000 0.00e+000 - 0 21 22 160 0 # CA-1 T471 154 8.203 114.174 58.756 0 U 0.000e+000 0.00e+000 - 0 21 22 250 0 # CA T471 155 8.167 118.713 58.534 0 U 0.000e+000 0.00e+000 - 0 49 50 268 0 # CA T466 156 8.167 118.713 58.090 0 U 0.000e+000 0.00e+000 - 0 49 50 180 0 # CA-1 T466 157 8.065 116.127 58.672 0 U 0.000e+000 0.00e+000 - 0 27 28 252 0 # CA T467 158 8.065 116.127 58.534 0 U 0.000e+000 0.00e+000 - 0 27 28 168 0 # CA-1 T467 159 8.260 126.246 57.755 0 U 0.000e+000 0.00e+000 - 0 459 460 461 0 # CA I429 160 8.260 126.246 59.015 0 U 0.000e+000 0.00e+000 - 0 459 460 464 0 # CA-1 I429 161 7.853 121.188 59.769 0 U 0.000e+000 0.00e+000 - 0 87 88 392 0 # CA I399 162 7.853 121.188 54.815 0 U 0.000e+000 0.00e+000 - 0 87 88 202 0 # CA-1 I399 163 8.179 122.867 58.811 0 U 0.000e+000 0.00e+000 - 0 113 114 219 0 # CA-1 Q441 164 8.179 122.867 53.262 0 U 0.000e+000 0.00e+000 - 0 113 114 305 0 # CA Q441 165 8.057 114.904 49.599 0 U 0.000e+000 0.00e+000 - 0 162 163 164 0 # CA-1 S417 166 8.057 114.904 55.259 0 U 0.000e+000 0.00e+000 - 0 162 163 255 0 # CA S417 167 8.057 114.904 60.590 0 U 0.000e+000 0.00e+000 - 0 162 163 334 0 # CB S417 168 7.929 120.185 50.625 0 U 0.000e+000 0.00e+000 - 0 67 68 280 0 # CA Q434 169 7.929 120.185 42.384 0 U 0.000e+000 0.00e+000 - 0 67 68 192 0 # CA-1 Q434 170 7.893 112.847 58.617 0 U 0.000e+000 0.00e+000 - 0 19 20 249 0 # CA T448 171 7.893 112.847 42.384 0 U 0.000e+000 0.00e+000 - 0 19 20 159 0 # CA-1 T448 172 8.389 122.342 53.178 0 U 0.000e+000 0.00e+000 - 0 97 98 211 0 # CA-1 M464 173 8.389 122.342 52.374 0 U 0.000e+000 0.00e+000 - 0 97 98 295 0 # CA M464 174 8.190 124.799 53.067 0 U 0.000e+000 0.00e+000 - 0 131 132 311 0 # CA R463 175 8.190 124.799 59.338 0 U 0.000e+000 0.00e+000 - 0 131 132 232 0 # CA-1 R463 176 7.745 120.376 60.448 0 U 0.000e+000 0.00e+000 - 0 69 70 281 0 # CA I395 177 7.745 120.376 55.259 0 U 0.000e+000 0.00e+000 - 0 69 70 193 0 # CA-1 I395 178 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 174 0 # CA-1 S458 179 8.237 117.956 60.590 0 U 0.000e+000 0.00e+000 - 0 43 44 350 0 # CB S458 180 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 267 0 # CA S458 181 8.144 122.294 55.037 0 U 0.000e+000 0.00e+000 - 0 103 104 216 0 # CA-1 I440 182 8.144 122.294 58.867 0 U 0.000e+000 0.00e+000 - 0 103 104 299 0 # CA I440 183 8.194 117.833 58.725 0 U 0.000e+000 0.00e+000 - 0 41 42 173 0 # CA-1 S468 184 8.194 117.833 55.315 0 U 0.000e+000 0.00e+000 - 0 41 42 261 0 # CA S468 185 8.194 117.833 60.888 0 U 0.000e+000 0.00e+000 - 0 41 42 353 0 # CB S468 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . Hz . . . . . . 51895 2 2 . . C 13 C . . . Hz . . . . . . 51895 2 3 . . N 15 N . . . Hz . . . . . . 51895 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 51895 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name TAK1_hncacb _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D HNCACB' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 N15 #INAME 3 C13 1 8.095 122.823 38.877 0 U 0.000e+000 0.00e+000 - 0 221 222 424 0 # CB K474 2 8.095 122.823 53.650 0 U 0.000e+000 0.00e+000 - 0 221 222 223 0 # CA-1 K474 3 8.095 122.823 58.034 0 U 0.000e+000 0.00e+000 - 0 221 222 302 0 # CA K474 4 8.095 122.823 27.312 0 U 0.000e+000 0.00e+000 - 0 221 222 425 0 # CB-1 K474 5 7.841 121.403 37.907 0 U 0.000e+000 0.00e+000 - 0 89 90 393 0 # CB-1 V424 6 7.841 121.403 56.710 0 U 0.000e+000 0.00e+000 - 0 89 90 390 0 # CA V424 7 7.841 121.403 29.625 0 U 0.000e+000 0.00e+000 - 0 89 90 389 0 # CB V424 8 7.841 121.403 51.402 0 U 0.000e+000 0.00e+000 - 0 89 90 203 0 # CA-1 V424 9 8.265 122.697 53.151 0 U 0.000e+000 0.00e+000 - 0 109 110 214 0 # CA-1 R413 10 8.265 122.697 29.924 0 U 0.000e+000 0.00e+000 - 0 109 110 415 0 # CB-1 R413 11 8.265 122.697 52.401 0 U 0.000e+000 0.00e+000 - 0 109 110 298 0 # CA R413 12 8.265 122.697 27.536 0 U 0.000e+000 0.00e+000 - 0 109 110 414 0 # CB R413 13 8.328 110.303 27.014 0 U 0.000e+000 0.00e+000 - 0 5 6 324 0 # CB-1 G385 14 8.328 110.303 42.218 0 U 0.000e+000 0.00e+000 - 0 5 6 242 0 # CA G385 15 8.328 110.303 53.900 0 U 0.000e+000 0.00e+000 - 0 5 6 152 0 # CA-1 G385 16 8.129 117.692 60.888 0 U 0.000e+000 0.00e+000 - 0 45 46 351 0 # CB S472 17 8.129 117.692 55.315 0 U 0.000e+000 0.00e+000 - 0 45 46 262 0 # CA S472 18 8.129 117.692 58.700 0 U 0.000e+000 0.00e+000 - 0 45 46 175 0 # CA-1 S472 19 8.129 117.692 66.708 0 U 0.000e+000 0.00e+000 - 0 45 46 352 0 # CB-1 S472 20 7.828 112.021 66.634 0 U 0.000e+000 0.00e+000 - 0 17 18 327 0 # CB T402 21 7.828 112.021 50.292 0 U 0.000e+000 0.00e+000 - 0 17 18 158 0 # CA-1 T402 22 7.828 112.021 59.755 0 U 0.000e+000 0.00e+000 - 0 17 18 248 0 # CA T402 23 7.828 112.021 15.747 0 U 0.000e+000 0.00e+000 - 0 17 18 328 0 # CB-1 T402 24 7.941 121.976 29.625 0 U 0.000e+000 0.00e+000 - 0 91 92 396 0 # CB V462 25 7.941 121.976 55.509 0 U 0.000e+000 0.00e+000 - 0 91 92 226 0 # CA-1 V462 26 7.941 121.976 59.311 0 U 0.000e+000 0.00e+000 - 0 91 92 291 0 # CA V462 27 7.941 121.976 60.590 0 U 0.000e+000 0.00e+000 - 0 91 92 397 0 # CB-1 V462 28 8.348 124.715 26.268 0 U 0.000e+000 0.00e+000 - 0 129 130 439 0 # CB E449 29 8.348 124.715 66.783 0 U 0.000e+000 0.00e+000 - 0 129 130 440 0 # CB-1 E449 30 8.348 124.715 58.534 0 U 0.000e+000 0.00e+000 - 0 129 130 231 0 # CA-1 E449 31 8.348 124.715 51.652 0 U 0.000e+000 0.00e+000 - 0 129 130 310 0 # CA E449 32 8.379 110.865 60.060 0 U 0.000e+000 0.00e+000 - 0 13 14 155 0 # CA-1 G411 33 8.379 110.865 42.523 0 U 0.000e+000 0.00e+000 - 0 13 14 246 0 # CA G411 34 8.379 110.865 31.192 0 U 0.000e+000 0.00e+000 - 0 13 14 477 0 # CB-1 G411 35 8.217 115.977 28.954 0 U 0.000e+000 0.00e+000 - 0 25 26 340 0 # CB-1 S461 36 8.217 115.977 55.509 0 U 0.000e+000 0.00e+000 - 0 25 26 251 0 # CA S461 37 8.217 115.977 60.814 0 U 0.000e+000 0.00e+000 - 0 25 26 339 0 # CB S461 38 8.217 115.977 60.448 0 U 0.000e+000 0.00e+000 - 0 25 26 167 0 # CA-1 S461 39 8.125 121.045 51.569 0 U 0.000e+000 0.00e+000 - 0 75 76 196 0 # CA-1 M392 40 8.125 121.045 37.907 0 U 0.000e+000 0.00e+000 - 0 75 76 383 0 # CB-1 M392 41 8.125 121.045 53.040 0 U 0.000e+000 0.00e+000 - 0 75 76 284 0 # CA M392 42 8.125 121.045 29.700 0 U 0.000e+000 0.00e+000 - 0 75 76 480 0 # CB M392 43 8.145 123.154 58.145 0 U 0.000e+000 0.00e+000 - 0 117 118 303 0 # CA I465 44 8.145 123.154 52.374 0 U 0.000e+000 0.00e+000 - 0 117 118 218 0 # CA-1 I465 45 8.145 123.154 35.594 0 U 0.000e+000 0.00e+000 - 0 117 118 429 0 # CB I465 46 8.145 123.154 29.849 0 U 0.000e+000 0.00e+000 - 0 117 118 430 0 # CB-1 I465 47 8.107 121.506 26.417 0 U 0.000e+000 0.00e+000 - 0 79 80 405 0 # CB-1 V453 48 8.107 121.506 29.551 0 U 0.000e+000 0.00e+000 - 0 79 80 402 0 # CB V453 49 8.107 121.506 52.707 0 U 0.000e+000 0.00e+000 - 0 79 80 198 0 # CA-1 V453 50 8.107 121.506 59.588 0 U 0.000e+000 0.00e+000 - 0 79 80 286 0 # CA V453 51 8.311 123.321 27.238 0 U 0.000e+000 0.00e+000 - 0 123 124 432 0 # CB E473 52 8.311 123.321 53.705 0 U 0.000e+000 0.00e+000 - 0 123 124 307 0 # CA E473 53 8.311 123.321 60.739 0 U 0.000e+000 0.00e+000 - 0 123 124 433 0 # CB-1 E473 54 8.311 123.321 55.370 0 U 0.000e+000 0.00e+000 - 0 123 124 228 0 # CA-1 E473 55 7.975 125.469 66.634 0 U 0.000e+000 0.00e+000 - 0 141 142 452 0 # CB-1 A416 56 7.975 125.469 59.161 0 U 0.000e+000 0.00e+000 - 0 141 142 237 0 # CA-1 A416 57 7.975 125.469 49.932 0 U 0.000e+000 0.00e+000 - 0 141 142 316 0 # CA A416 58 7.975 125.469 15.896 0 U 0.000e+000 0.00e+000 - 0 141 142 451 0 # CB A416 59 7.883 118.853 49.987 0 U 0.000e+000 0.00e+000 - 0 53 54 185 0 # CA-1 Y405 60 7.883 118.853 55.176 0 U 0.000e+000 0.00e+000 - 0 53 54 275 0 # CA Y405 61 7.883 118.853 35.669 0 U 0.000e+000 0.00e+000 - 0 53 54 364 0 # CB Y405 62 7.883 118.853 15.822 0 U 0.000e+000 0.00e+000 - 0 53 54 365 0 # CB-1 Y405 63 7.838 119.596 27.163 0 U 0.000e+000 0.00e+000 - 0 65 66 373 0 # CB R398 64 7.838 119.596 54.871 0 U 0.000e+000 0.00e+000 - 0 65 66 279 0 # CA R398 65 7.838 119.596 15.374 0 U 0.000e+000 0.00e+000 - 0 65 66 374 0 # CB-1 R398 66 7.838 119.596 50.958 0 U 0.000e+000 0.00e+000 - 0 65 66 191 0 # CA-1 R398 67 8.114 118.628 35.893 0 U 0.000e+000 0.00e+000 - 0 182 183 363 0 # CB N420 68 8.114 118.628 50.098 0 U 0.000e+000 0.00e+000 - 0 182 183 270 0 # CA N420 69 8.114 118.628 42.273 0 U 0.000e+000 0.00e+000 - 0 182 183 184 0 # CA-1 N420 70 8.382 123.428 29.988 0 U 0.000e+000 0.00e+000 - 0 125 126 436 0 # CB K414 71 8.382 123.428 53.317 0 U 0.000e+000 0.00e+000 - 0 125 126 308 0 # CA K414 72 8.382 123.428 52.669 0 U 0.000e+000 0.00e+000 - 0 125 126 230 0 # CA-1 K414 73 8.382 123.428 27.870 0 U 0.000e+000 0.00e+000 - 0 125 126 481 0 # CB-1 K414 74 8.168 116.698 27.462 0 U 0.000e+000 0.00e+000 - 0 33 34 343 0 # CB-1 S457 75 8.168 116.698 53.345 0 U 0.000e+000 0.00e+000 - 0 33 34 169 0 # CA-1 S457 76 8.168 116.698 60.739 0 U 0.000e+000 0.00e+000 - 0 33 34 342 0 # CB S457 77 8.168 116.698 55.426 0 U 0.000e+000 0.00e+000 - 0 33 34 257 0 # CA S457 78 7.822 121.112 50.598 0 U 0.000e+000 0.00e+000 - 0 204 205 206 0 # CA-1 A401 79 7.822 121.112 50.348 0 U 0.000e+000 0.00e+000 - 0 204 205 478 0 # CA A401 80 7.822 121.112 15.747 0 U 0.000e+000 0.00e+000 - 0 204 205 386 0 # CB A401 81 7.822 121.112 15.523 0 U 0.000e+000 0.00e+000 - 0 204 205 388 0 # CB-1 A401 82 8.038 121.440 26.013 0 U 0.000e+000 0.00e+000 - 0 575 576 579 0 # CB-1 D442 83 8.038 121.440 53.341 0 U 0.000e+000 0.00e+000 - 0 575 576 577 0 # CA-1 D442 84 8.038 121.440 37.829 0 U 0.000e+000 0.00e+000 - 0 575 576 580 0 # CB D442 85 8.038 121.440 51.480 0 U 0.000e+000 0.00e+000 - 0 575 576 578 0 # CA D442 86 8.116 118.704 50.070 0 U 0.000e+000 0.00e+000 - 0 51 52 181 0 # CA-1 D391 87 8.116 118.704 37.758 0 U 0.000e+000 0.00e+000 - 0 51 52 361 0 # CB D391 88 8.116 118.704 15.896 0 U 0.000e+000 0.00e+000 - 0 51 52 362 0 # CB-1 D391 89 8.116 118.704 51.541 0 U 0.000e+000 0.00e+000 - 0 51 52 269 0 # CA D391 90 7.958 119.557 52.762 0 U 0.000e+000 0.00e+000 - 0 63 64 278 0 # CA Q452 91 7.958 119.557 26.417 0 U 0.000e+000 0.00e+000 - 0 63 64 372 0 # CB Q452 92 7.958 119.557 42.356 0 U 0.000e+000 0.00e+000 - 0 63 64 190 0 # CA-1 Q452 93 8.051 123.170 50.958 0 U 0.000e+000 0.00e+000 - 0 119 120 304 0 # CA A397 94 8.051 123.170 55.370 0 U 0.000e+000 0.00e+000 - 0 119 120 224 0 # CA-1 A397 95 8.051 123.170 26.641 0 U 0.000e+000 0.00e+000 - 0 119 120 428 0 # CB-1 A397 96 8.051 123.170 15.449 0 U 0.000e+000 0.00e+000 - 0 119 120 427 0 # CB A397 97 8.174 122.577 55.529 0 U 0.000e+000 0.00e+000 - 0 582 583 584 0 # CA-1 86 98 8.174 122.577 27.870 0 U 0.000e+000 0.00e+000 - 0 582 583 585 0 # CB-1 86 99 7.997 120.878 53.206 0 U 0.000e+000 0.00e+000 - 0 73 74 283 0 # CA H412 100 7.997 120.878 29.924 0 U 0.000e+000 0.00e+000 - 0 73 74 381 0 # CB H412 101 7.997 120.878 42.384 0 U 0.000e+000 0.00e+000 - 0 73 74 195 0 # CA-1 H412 102 8.191 117.745 66.708 0 U 0.000e+000 0.00e+000 - 0 176 177 354 0 # CB T446 103 8.191 117.745 59.005 0 U 0.000e+000 0.00e+000 - 0 176 177 265 0 # CA T446 104 8.191 117.745 29.551 0 U 0.000e+000 0.00e+000 - 0 176 177 468 0 # CB-1 T446 105 8.191 117.745 59.227 0 U 0.000e+000 0.00e+000 - 0 176 177 178 0 # CA-1 T446 106 8.092 122.724 52.374 0 U 0.000e+000 0.00e+000 - 0 115 116 301 0 # CA L443 107 8.092 122.724 39.027 0 U 0.000e+000 0.00e+000 - 0 115 116 426 0 # CB L443 108 8.092 122.724 51.556 0 U 0.000e+000 0.00e+000 - 0 115 116 220 0 # CA-1 L443 109 8.092 122.724 37.758 0 U 0.000e+000 0.00e+000 - 0 115 116 479 0 # CB-1 L443 110 8.181 126.128 59.283 0 U 0.000e+000 0.00e+000 - 0 143 144 317 0 # CA V428 111 8.181 126.128 35.371 0 U 0.000e+000 0.00e+000 - 0 143 144 454 0 # CB-1 V428 112 8.181 126.128 58.006 0 U 0.000e+000 0.00e+000 - 0 143 144 238 0 # CA-1 V428 113 8.181 126.128 29.700 0 U 0.000e+000 0.00e+000 - 0 143 144 453 0 # CB V428 114 7.696 118.044 26.566 0 U 0.000e+000 0.00e+000 - 0 57 58 368 0 # CB 29 115 7.696 118.044 42.495 0 U 0.000e+000 0.00e+000 - 0 57 58 187 0 # CA-1 29 116 7.696 118.044 50.209 0 U 0.000e+000 0.00e+000 - 0 57 58 264 0 # CA 29 117 8.244 122.565 60.441 0 U 0.000e+000 0.00e+000 - 0 107 108 417 0 # CB-1 E394 118 8.244 122.565 26.492 0 U 0.000e+000 0.00e+000 - 0 107 108 416 0 # CB E394 119 8.244 122.565 56.647 0 U 0.000e+000 0.00e+000 - 0 107 108 215 0 # CA-1 E394 120 8.244 122.565 55.259 0 U 0.000e+000 0.00e+000 - 0 107 108 297 0 # CA E394 121 8.012 115.810 66.783 0 U 0.000e+000 0.00e+000 - 0 29 30 336 0 # CB T415 122 8.012 115.810 58.756 0 U 0.000e+000 0.00e+000 - 0 29 30 253 0 # CA T415 123 8.012 115.810 53.622 0 U 0.000e+000 0.00e+000 - 0 29 30 165 0 # CA-1 T415 124 8.012 115.810 29.849 0 U 0.000e+000 0.00e+000 - 0 29 30 337 0 # CB-1 T415 125 8.125 110.627 41.635 0 U 0.000e+000 0.00e+000 - 0 9 10 244 0 # CA G469 126 8.125 110.627 55.343 0 U 0.000e+000 0.00e+000 - 0 9 10 154 0 # CA-1 G469 127 8.125 110.627 60.892 0 U 0.000e+000 0.00e+000 - 0 9 10 320 0 # CB-1 G469 128 8.041 121.436 37.932 0 U 0.000e+000 0.00e+000 - 0 207 208 401 0 # CB D423 129 8.041 121.436 39.273 0 U 0.000e+000 0.00e+000 - 0 207 208 471 0 # CB-1 D423 130 8.041 121.436 51.422 0 U 0.000e+000 0.00e+000 - 0 207 208 290 0 # CA D423 131 8.041 121.436 51.657 0 U 0.000e+000 0.00e+000 - 0 207 208 209 0 # CA-1 D423 132 8.180 118.326 50.237 0 U 0.000e+000 0.00e+000 - 0 47 48 266 0 # CA N432 133 8.180 118.326 42.578 0 U 0.000e+000 0.00e+000 - 0 47 48 179 0 # CA-1 N432 134 8.180 118.326 35.520 0 U 0.000e+000 0.00e+000 - 0 47 48 356 0 # CB N432 135 8.091 121.642 55.065 0 U 0.000e+000 0.00e+000 - 0 81 82 287 0 # CA F418 136 8.091 121.642 60.814 0 U 0.000e+000 0.00e+000 - 0 81 82 404 0 # CB-1 F418 137 8.091 121.642 55.287 0 U 0.000e+000 0.00e+000 - 0 81 82 199 0 # CA-1 F418 138 8.091 121.642 36.341 0 U 0.000e+000 0.00e+000 - 0 81 82 403 0 # CB F418 139 8.194 117.768 55.394 0 U 0.000e+000 0.00e+000 - 0 570 571 572 0 # CA-1 84 140 8.194 117.768 55.222 0 U 0.000e+000 0.00e+000 - 0 570 571 573 0 # CA 84 141 8.123 125.165 58.478 0 U 0.000e+000 0.00e+000 - 0 135 136 234 0 # CA-1 L422 142 8.123 125.165 39.250 0 U 0.000e+000 0.00e+000 - 0 135 136 445 0 # CB L422 143 8.123 125.165 35.371 0 U 0.000e+000 0.00e+000 - 0 135 136 446 0 # CB-1 L422 144 8.123 125.165 51.985 0 U 0.000e+000 0.00e+000 - 0 135 136 313 0 # CA L422 145 8.340 122.096 53.283 0 U 0.000e+000 0.00e+000 - 0 589 590 594 0 # CA 87 146 8.340 122.096 27.819 0 U 0.000e+000 0.00e+000 - 0 589 590 592 0 # CB-1 87 147 8.340 122.096 29.625 0 U 0.000e+000 0.00e+000 - 0 589 590 593 0 # CB 87 148 8.340 122.096 60.115 0 U 0.000e+000 0.00e+000 - 0 589 590 591 0 # CA-1 87 149 8.378 117.868 27.760 0 U 0.000e+000 0.00e+000 - 0 39 40 349 0 # CB-1 S439 150 8.378 117.868 53.234 0 U 0.000e+000 0.00e+000 - 0 39 40 172 0 # CA-1 S439 151 8.378 117.868 60.963 0 U 0.000e+000 0.00e+000 - 0 39 40 348 0 # CB S439 152 8.378 117.868 55.037 0 U 0.000e+000 0.00e+000 - 0 39 40 260 0 # CA S439 153 8.399 108.988 42.329 0 U 0.000e+000 0.00e+000 - 0 1 2 240 0 # CA G451 154 8.399 108.988 28.879 0 U 0.000e+000 0.00e+000 - 0 1 2 322 0 # CB-1 G451 155 8.399 108.988 60.670 0 U 0.000e+000 0.00e+000 - 0 1 2 150 0 # CA-1 G451 156 7.944 122.620 59.644 0 U 0.000e+000 0.00e+000 - 0 93 94 225 0 # CA-1 V445 157 7.944 122.620 29.551 0 U 0.000e+000 0.00e+000 - 0 93 94 406 0 # CB V445 158 7.944 122.620 59.422 0 U 0.000e+000 0.00e+000 - 0 93 94 293 0 # CA V445 159 7.944 122.620 66.559 0 U 0.000e+000 0.00e+000 - 0 93 94 431 0 # CB-1 V445 160 8.372 123.402 27.835 0 U 0.000e+000 0.00e+000 - 0 127 128 438 0 # CB R438 161 8.372 123.402 27.835 0 U 0.000e+000 0.00e+000 - 0 127 128 474 0 # CB-1 R438 162 8.372 123.402 53.040 0 U 0.000e+000 0.00e+000 - 0 127 128 229 0 # CA-1 R438 163 8.372 123.402 53.262 0 U 0.000e+000 0.00e+000 - 0 127 128 309 0 # CA R438 164 8.312 119.310 59.588 0 U 0.000e+000 0.00e+000 - 0 59 60 188 0 # CA-1 S454 165 8.312 119.310 60.739 0 U 0.000e+000 0.00e+000 - 0 59 60 369 0 # CB S454 166 8.312 119.310 55.398 0 U 0.000e+000 0.00e+000 - 0 59 60 276 0 # CA S454 167 8.312 119.310 29.476 0 U 0.000e+000 0.00e+000 - 0 59 60 370 0 # CB-1 S454 168 8.275 108.981 35.520 0 U 0.000e+000 0.00e+000 - 0 3 4 323 0 # CB-1 G433 169 8.275 108.981 50.181 0 U 0.000e+000 0.00e+000 - 0 3 4 151 0 # CA-1 G433 170 8.275 108.981 42.329 0 U 0.000e+000 0.00e+000 - 0 3 4 241 0 # CA G433 171 8.361 121.801 53.040 0 U 0.000e+000 0.00e+000 - 0 95 96 292 0 # CA R436 172 8.361 121.801 27.760 0 U 0.000e+000 0.00e+000 - 0 95 96 407 0 # CB R436 173 8.361 121.801 29.129 0 U 0.000e+000 0.00e+000 - 0 95 96 408 0 # CB-1 R436 174 8.361 121.801 60.088 0 U 0.000e+000 0.00e+000 - 0 95 96 210 0 # CA-1 R436 175 8.329 117.138 53.040 0 U 0.000e+000 0.00e+000 - 0 37 38 171 0 # CA-1 S393 176 8.329 117.138 60.515 0 U 0.000e+000 0.00e+000 - 0 37 38 346 0 # CB S393 177 8.329 117.138 29.252 0 U 0.000e+000 0.00e+000 - 0 37 38 347 0 # CB-1 S393 178 8.329 117.138 56.702 0 U 0.000e+000 0.00e+000 - 0 37 38 259 0 # CA S393 179 8.071 119.453 53.317 0 U 0.000e+000 0.00e+000 - 0 61 62 277 0 # CA K386 180 8.071 119.453 28.058 0 U 0.000e+000 0.00e+000 - 0 61 62 371 0 # CB K386 181 8.071 119.453 42.107 0 U 0.000e+000 0.00e+000 - 0 61 62 189 0 # CA-1 K386 182 8.345 110.920 60.809 0 U 0.000e+000 0.00e+000 - 0 11 12 321 0 # CB-1 G431 183 8.345 110.920 42.606 0 U 0.000e+000 0.00e+000 - 0 11 12 245 0 # CA G431 184 8.345 110.920 55.370 0 U 0.000e+000 0.00e+000 - 0 11 12 156 0 # CA-1 G431 185 8.346 122.541 52.374 0 U 0.000e+000 0.00e+000 - 0 101 102 212 0 # CA-1 E384 186 8.346 122.541 29.252 0 U 0.000e+000 0.00e+000 - 0 101 102 472 0 # CB-1 E384 187 8.346 122.541 53.900 0 U 0.000e+000 0.00e+000 - 0 101 102 296 0 # CA E384 188 8.346 122.541 26.865 0 U 0.000e+000 0.00e+000 - 0 101 102 413 0 # CB E384 189 7.810 126.855 54.677 0 U 0.000e+000 0.00e+000 - 0 147 148 319 0 # CA I427 190 7.810 126.855 27.096 0 U 0.000e+000 0.00e+000 - 0 147 148 458 0 # CB-1 I427 191 7.810 126.855 53.686 0 U 0.000e+000 0.00e+000 - 0 147 148 149 0 # CA-1 I427 192 7.810 126.855 30.521 0 U 0.000e+000 0.00e+000 - 0 147 148 457 0 # CB I427 193 8.012 121.337 35.818 0 U 0.000e+000 0.00e+000 - 0 83 84 400 0 # CB-1 I421 194 8.012 121.337 50.154 0 U 0.000e+000 0.00e+000 - 0 83 84 200 0 # CA-1 I421 195 8.012 121.337 35.594 0 U 0.000e+000 0.00e+000 - 0 83 84 399 0 # CB I421 196 8.012 121.337 58.561 0 U 0.000e+000 0.00e+000 - 0 83 84 288 0 # CA I421 197 8.310 125.492 15.971 0 U 0.000e+000 0.00e+000 - 0 137 138 447 0 # CB A390 198 8.310 125.492 50.015 0 U 0.000e+000 0.00e+000 - 0 137 138 314 0 # CA A390 199 8.310 125.492 55.426 0 U 0.000e+000 0.00e+000 - 0 137 138 235 0 # CA-1 A390 200 8.310 125.492 60.963 0 U 0.000e+000 0.00e+000 - 0 137 138 448 0 # CB-1 A390 201 8.156 116.993 29.625 0 U 0.000e+000 0.00e+000 - 0 35 36 345 0 # CB-1 S389 202 8.156 116.993 55.370 0 U 0.000e+000 0.00e+000 - 0 35 36 258 0 # CA S389 203 8.156 116.993 60.888 0 U 0.000e+000 0.00e+000 - 0 35 36 344 0 # CB S389 204 8.156 116.993 52.374 0 U 0.000e+000 0.00e+000 - 0 35 36 170 0 # CA-1 S389 205 8.067 114.863 59.644 0 U 0.000e+000 0.00e+000 - 0 23 24 254 0 # CA T444 206 8.067 114.863 38.877 0 U 0.000e+000 0.00e+000 - 0 23 24 333 0 # CB-1 T444 207 8.067 114.863 52.374 0 U 0.000e+000 0.00e+000 - 0 23 24 161 0 # CA-1 T444 208 8.067 114.863 66.708 0 U 0.000e+000 0.00e+000 - 0 23 24 332 0 # CB T444 209 8.300 123.050 53.015 0 U 0.000e+000 0.00e+000 - 0 121 122 227 0 # CA-1 R437 210 8.300 123.050 27.396 0 U 0.000e+000 0.00e+000 - 0 121 122 434 0 # CB R437 211 8.300 123.050 53.360 0 U 0.000e+000 0.00e+000 - 0 121 122 306 0 # CA R437 212 8.300 123.050 27.838 0 U 0.000e+000 0.00e+000 - 0 121 122 435 0 # CB-1 R437 213 7.763 117.552 35.669 0 U 0.000e+000 0.00e+000 - 0 55 56 367 0 # CB-1 S406 214 7.763 117.552 55.176 0 U 0.000e+000 0.00e+000 - 0 55 56 186 0 # CA-1 S406 215 7.763 117.552 54.982 0 U 0.000e+000 0.00e+000 - 0 55 56 263 0 # CA S406 216 7.763 117.552 60.963 0 U 0.000e+000 0.00e+000 - 0 55 56 366 0 # CB S406 217 8.290 120.543 60.814 0 U 0.000e+000 0.00e+000 - 0 71 72 379 0 # CB S430 218 8.290 120.543 55.343 0 U 0.000e+000 0.00e+000 - 0 71 72 282 0 # CA S430 219 8.290 120.543 57.812 0 U 0.000e+000 0.00e+000 - 0 71 72 194 0 # CA-1 S430 220 8.290 120.543 35.296 0 U 0.000e+000 0.00e+000 - 0 71 72 380 0 # CB-1 S430 221 8.167 110.164 36.341 0 U 0.000e+000 0.00e+000 - 0 7 8 325 0 # CB-1 G419 222 8.167 110.164 55.010 0 U 0.000e+000 0.00e+000 - 0 7 8 153 0 # CA-1 G419 223 8.167 110.164 42.218 0 U 0.000e+000 0.00e+000 - 0 7 8 243 0 # CA G419 224 8.249 122.350 60.686 0 U 0.000e+000 0.00e+000 - 0 105 106 562 0 # CB S455 225 8.249 122.350 60.325 0 U 0.000e+000 0.00e+000 - 0 105 106 561 0 # CB-1 S455 226 8.249 122.350 53.168 0 U 0.000e+000 0.00e+000 - 0 105 106 559 0 # CA S455 227 8.249 122.350 55.165 0 U 0.000e+000 0.00e+000 - 0 105 106 560 0 # CA-1 S455 228 8.013 124.343 29.178 0 U 0.000e+000 0.00e+000 - 0 133 134 443 0 # CB K407 229 8.013 124.343 54.926 0 U 0.000e+000 0.00e+000 - 0 133 134 233 0 # CA-1 K407 230 8.013 124.343 51.541 0 U 0.000e+000 0.00e+000 - 0 133 134 312 0 # CA K407 231 8.013 124.343 60.814 0 U 0.000e+000 0.00e+000 - 0 133 134 444 0 # CB-1 K407 232 8.298 121.315 53.622 0 U 0.000e+000 0.00e+000 - 0 77 78 285 0 # CA E426 233 8.298 121.315 27.238 0 U 0.000e+000 0.00e+000 - 0 77 78 384 0 # CB E426 234 8.298 121.315 29.252 0 U 0.000e+000 0.00e+000 - 0 77 78 385 0 # CB-1 E426 235 8.298 121.315 60.115 0 U 0.000e+000 0.00e+000 - 0 77 78 197 0 # CA-1 E426 236 8.351 122.280 29.537 0 U 0.000e+000 0.00e+000 - 0 99 100 411 0 # CB M388 237 8.351 122.280 52.362 0 U 0.000e+000 0.00e+000 - 0 99 100 294 0 # CA M388 238 8.351 122.280 29.131 0 U 0.000e+000 0.00e+000 - 0 99 100 412 0 # CB-1 M388 239 8.351 122.280 53.437 0 U 0.000e+000 0.00e+000 - 0 99 100 213 0 # CA-1 M388 240 8.257 126.275 66.932 0 U 0.000e+000 0.00e+000 - 0 145 146 456 0 # CB-1 A404 241 8.257 126.275 49.571 0 U 0.000e+000 0.00e+000 - 0 145 146 318 0 # CA A404 242 8.257 126.275 59.116 0 U 0.000e+000 0.00e+000 - 0 145 146 239 0 # CA-1 A404 243 8.257 126.275 16.195 0 U 0.000e+000 0.00e+000 - 0 145 146 455 0 # CB A404 244 8.158 118.669 55.315 0 U 0.000e+000 0.00e+000 - 0 271 272 273 0 # CA-1 S459 245 8.158 118.669 53.511 0 U 0.000e+000 0.00e+000 - 0 271 272 274 0 # CA S459 246 8.158 118.669 60.664 0 U 0.000e+000 0.00e+000 - 0 271 272 469 0 # CB-1 S459 247 8.158 118.669 60.142 0 U 0.000e+000 0.00e+000 - 0 271 272 360 0 # CB S459 248 7.847 115.977 66.634 0 U 0.000e+000 0.00e+000 - 0 31 32 466 0 # CB-1 T403 249 7.847 115.977 59.755 0 U 0.000e+000 0.00e+000 - 0 31 32 166 0 # CA-1 T403 250 7.847 115.977 59.505 0 U 0.000e+000 0.00e+000 - 0 31 32 256 0 # CA T403 251 7.847 115.977 66.708 0 U 0.000e+000 0.00e+000 - 0 31 32 341 0 # CB T403 252 8.297 111.380 59.144 0 U 0.000e+000 0.00e+000 - 0 15 16 157 0 # CA-1 G447 253 8.297 111.380 66.634 0 U 0.000e+000 0.00e+000 - 0 15 16 326 0 # CB-1 G447 254 8.297 111.380 42.384 0 U 0.000e+000 0.00e+000 - 0 15 16 247 0 # CA G447 255 7.971 121.522 35.371 0 U 0.000e+000 0.00e+000 - 0 85 86 398 0 # CB-1 E396 256 7.971 121.522 55.315 0 U 0.000e+000 0.00e+000 - 0 85 86 289 0 # CA E396 257 7.971 121.522 26.641 0 U 0.000e+000 0.00e+000 - 0 85 86 395 0 # CB E396 258 7.971 121.522 60.365 0 U 0.000e+000 0.00e+000 - 0 85 86 201 0 # CA-1 E396 259 8.174 122.644 53.289 0 U 0.000e+000 0.00e+000 - 0 111 112 300 0 # CA R456 260 8.174 122.644 27.611 0 U 0.000e+000 0.00e+000 - 0 111 112 420 0 # CB R456 261 8.174 122.644 53.168 0 U 0.000e+000 0.00e+000 - 0 111 112 217 0 # CA-1 R456 262 8.174 122.644 60.686 0 U 0.000e+000 0.00e+000 - 0 111 112 421 0 # CB-1 R456 263 8.041 125.453 15.523 0 U 0.000e+000 0.00e+000 - 0 139 140 449 0 # CB A400 264 8.041 125.453 59.949 0 U 0.000e+000 0.00e+000 - 0 139 140 236 0 # CA-1 A400 265 8.041 125.453 35.296 0 U 0.000e+000 0.00e+000 - 0 139 140 450 0 # CB-1 A400 266 8.041 125.453 50.625 0 U 0.000e+000 0.00e+000 - 0 139 140 315 0 # CA A400 267 8.203 114.174 60.310 0 U 0.000e+000 0.00e+000 - 0 21 22 160 0 # CA-1 T471 268 8.203 114.174 66.708 0 U 0.000e+000 0.00e+000 - 0 21 22 330 0 # CB T471 269 8.203 114.174 58.756 0 U 0.000e+000 0.00e+000 - 0 21 22 250 0 # CA T471 270 8.203 114.174 29.103 0 U 0.000e+000 0.00e+000 - 0 21 22 331 0 # CB-1 T471 271 8.167 118.713 66.783 0 U 0.000e+000 0.00e+000 - 0 49 50 358 0 # CB T466 272 8.167 118.713 58.534 0 U 0.000e+000 0.00e+000 - 0 49 50 268 0 # CA T466 273 8.167 118.713 35.445 0 U 0.000e+000 0.00e+000 - 0 49 50 359 0 # CB-1 T466 274 8.167 118.713 58.090 0 U 0.000e+000 0.00e+000 - 0 49 50 180 0 # CA-1 T466 275 8.065 116.127 58.672 0 U 0.000e+000 0.00e+000 - 0 27 28 252 0 # CA T467 276 8.065 116.127 66.708 0 U 0.000e+000 0.00e+000 - 0 27 28 465 0 # CB-1 T467 277 8.065 116.127 58.534 0 U 0.000e+000 0.00e+000 - 0 27 28 168 0 # CA-1 T467 278 8.065 116.127 66.708 0 U 0.000e+000 0.00e+000 - 0 27 28 338 0 # CB T467 279 8.260 126.246 57.755 0 U 0.000e+000 0.00e+000 - 0 459 460 461 0 # CA I429 280 8.260 126.246 29.625 0 U 0.000e+000 0.00e+000 - 0 459 460 463 0 # CB-1 I429 281 8.260 126.246 35.296 0 U 0.000e+000 0.00e+000 - 0 459 460 462 0 # CB I429 282 8.260 126.246 59.015 0 U 0.000e+000 0.00e+000 - 0 459 460 464 0 # CA-1 I429 283 7.853 121.188 27.088 0 U 0.000e+000 0.00e+000 - 0 87 88 394 0 # CB-1 I399 284 7.853 121.188 59.769 0 U 0.000e+000 0.00e+000 - 0 87 88 392 0 # CA I399 285 7.853 121.188 54.815 0 U 0.000e+000 0.00e+000 - 0 87 88 202 0 # CA-1 I399 286 7.853 121.188 35.296 0 U 0.000e+000 0.00e+000 - 0 87 88 391 0 # CB I399 287 8.179 122.867 35.594 0 U 0.000e+000 0.00e+000 - 0 113 114 423 0 # CB-1 Q441 288 8.179 122.867 58.811 0 U 0.000e+000 0.00e+000 - 0 113 114 219 0 # CA-1 Q441 289 8.179 122.867 53.262 0 U 0.000e+000 0.00e+000 - 0 113 114 305 0 # CA Q441 290 8.179 122.867 26.193 0 U 0.000e+000 0.00e+000 - 0 113 114 422 0 # CB Q441 291 8.057 114.904 49.599 0 U 0.000e+000 0.00e+000 - 0 162 163 164 0 # CA-1 S417 292 8.057 114.904 16.120 0 U 0.000e+000 0.00e+000 - 0 162 163 335 0 # CB-1 S417 293 8.057 114.904 55.259 0 U 0.000e+000 0.00e+000 - 0 162 163 255 0 # CA S417 294 8.057 114.904 60.590 0 U 0.000e+000 0.00e+000 - 0 162 163 334 0 # CB S417 295 7.929 120.185 50.625 0 U 0.000e+000 0.00e+000 - 0 67 68 280 0 # CA Q434 296 7.929 120.185 42.384 0 U 0.000e+000 0.00e+000 - 0 67 68 192 0 # CA-1 Q434 297 7.929 120.185 25.596 0 U 0.000e+000 0.00e+000 - 0 67 68 375 0 # CB Q434 298 7.893 112.847 66.857 0 U 0.000e+000 0.00e+000 - 0 19 20 329 0 # CB T448 299 7.893 112.847 58.617 0 U 0.000e+000 0.00e+000 - 0 19 20 249 0 # CA T448 300 7.893 112.847 42.384 0 U 0.000e+000 0.00e+000 - 0 19 20 159 0 # CA-1 T448 301 8.389 122.342 53.178 0 U 0.000e+000 0.00e+000 - 0 97 98 211 0 # CA-1 M464 302 8.389 122.342 29.700 0 U 0.000e+000 0.00e+000 - 0 97 98 409 0 # CB M464 303 8.389 122.342 27.611 0 U 0.000e+000 0.00e+000 - 0 97 98 475 0 # CB-1 M464 304 8.389 122.342 52.374 0 U 0.000e+000 0.00e+000 - 0 97 98 295 0 # CA M464 305 8.190 124.799 29.625 0 U 0.000e+000 0.00e+000 - 0 131 132 442 0 # CB-1 R463 306 8.190 124.799 27.611 0 U 0.000e+000 0.00e+000 - 0 131 132 441 0 # CB R463 307 8.190 124.799 53.067 0 U 0.000e+000 0.00e+000 - 0 131 132 311 0 # CA R463 308 8.190 124.799 59.338 0 U 0.000e+000 0.00e+000 - 0 131 132 232 0 # CA-1 R463 309 7.745 120.376 35.221 0 U 0.000e+000 0.00e+000 - 0 69 70 377 0 # CB I395 310 7.745 120.376 26.417 0 U 0.000e+000 0.00e+000 - 0 69 70 378 0 # CB-1 I395 311 7.745 120.376 60.448 0 U 0.000e+000 0.00e+000 - 0 69 70 281 0 # CA I395 312 7.745 120.376 55.259 0 U 0.000e+000 0.00e+000 - 0 69 70 193 0 # CA-1 I395 313 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 174 0 # CA-1 S458 314 8.237 117.956 60.590 0 U 0.000e+000 0.00e+000 - 0 43 44 350 0 # CB S458 315 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 267 0 # CA S458 316 8.237 117.956 60.590 0 U 0.000e+000 0.00e+000 - 0 43 44 467 0 # CB-1 S458 317 8.144 122.294 55.037 0 U 0.000e+000 0.00e+000 - 0 103 104 216 0 # CA-1 I440 318 8.144 122.294 35.445 0 U 0.000e+000 0.00e+000 - 0 103 104 418 0 # CB I440 319 8.144 122.294 60.963 0 U 0.000e+000 0.00e+000 - 0 103 104 419 0 # CB-1 I440 320 8.144 122.294 58.867 0 U 0.000e+000 0.00e+000 - 0 103 104 299 0 # CA I440 321 8.194 117.833 66.708 0 U 0.000e+000 0.00e+000 - 0 41 42 355 0 # CB-1 S468 322 8.194 117.833 58.725 0 U 0.000e+000 0.00e+000 - 0 41 42 173 0 # CA-1 S468 323 8.194 117.833 55.315 0 U 0.000e+000 0.00e+000 - 0 41 42 261 0 # CA S468 324 8.194 117.833 60.888 0 U 0.000e+000 0.00e+000 - 0 41 42 353 0 # CB S468 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . Hz . . . . . . 51895 3 2 . . C 13 C . . . Hz . . . . . . 51895 3 3 . . N 15 N . . . Hz . . . . . . 51895 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 51895 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name TAK1_cbcaconh _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D CBCA(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 N15 #INAME 3 C13 1 8.095 122.823 53.650 0 U 0.000e+000 0.00e+000 - 0 221 222 223 0 # CA-1 K474 2 8.095 122.823 27.312 0 U 0.000e+000 0.00e+000 - 0 221 222 425 0 # CB-1 K474 3 7.841 121.403 37.907 0 U 0.000e+000 0.00e+000 - 0 89 90 393 0 # CB-1 V424 4 7.841 121.403 51.402 0 U 0.000e+000 0.00e+000 - 0 89 90 203 0 # CA-1 V424 5 8.265 122.697 53.151 0 U 0.000e+000 0.00e+000 - 0 109 110 214 0 # CA-1 R413 6 8.265 122.697 29.924 0 U 0.000e+000 0.00e+000 - 0 109 110 415 0 # CB-1 R413 7 8.328 110.303 27.014 0 U 0.000e+000 0.00e+000 - 0 5 6 324 0 # CB-1 G385 8 8.328 110.303 53.900 0 U 0.000e+000 0.00e+000 - 0 5 6 152 0 # CA-1 G385 9 8.129 117.692 58.700 0 U 0.000e+000 0.00e+000 - 0 45 46 175 0 # CA-1 S472 10 8.129 117.692 66.708 0 U 0.000e+000 0.00e+000 - 0 45 46 352 0 # CB-1 S472 11 7.828 112.021 50.292 0 U 0.000e+000 0.00e+000 - 0 17 18 158 0 # CA-1 T402 12 7.828 112.021 15.747 0 U 0.000e+000 0.00e+000 - 0 17 18 328 0 # CB-1 T402 13 7.941 121.976 55.509 0 U 0.000e+000 0.00e+000 - 0 91 92 226 0 # CA-1 V462 14 7.941 121.976 60.590 0 U 0.000e+000 0.00e+000 - 0 91 92 397 0 # CB-1 V462 15 8.348 124.715 66.783 0 U 0.000e+000 0.00e+000 - 0 129 130 440 0 # CB-1 E449 16 8.348 124.715 58.534 0 U 0.000e+000 0.00e+000 - 0 129 130 231 0 # CA-1 E449 17 8.379 110.865 60.060 0 U 0.000e+000 0.00e+000 - 0 13 14 155 0 # CA-1 G411 18 8.379 110.865 31.192 0 U 0.000e+000 0.00e+000 - 0 13 14 477 0 # CB-1 G411 19 8.217 115.977 28.954 0 U 0.000e+000 0.00e+000 - 0 25 26 340 0 # CB-1 S461 20 8.217 115.977 60.448 0 U 0.000e+000 0.00e+000 - 0 25 26 167 0 # CA-1 S461 21 8.125 121.045 51.569 0 U 0.000e+000 0.00e+000 - 0 75 76 196 0 # CA-1 M392 22 8.125 121.045 37.907 0 U 0.000e+000 0.00e+000 - 0 75 76 383 0 # CB-1 M392 23 8.145 123.154 52.374 0 U 0.000e+000 0.00e+000 - 0 117 118 218 0 # CA-1 I465 24 8.145 123.154 29.849 0 U 0.000e+000 0.00e+000 - 0 117 118 430 0 # CB-1 I465 25 8.107 121.506 26.417 0 U 0.000e+000 0.00e+000 - 0 79 80 405 0 # CB-1 V453 26 8.107 121.506 52.707 0 U 0.000e+000 0.00e+000 - 0 79 80 198 0 # CA-1 V453 27 8.311 123.321 60.739 0 U 0.000e+000 0.00e+000 - 0 123 124 433 0 # CB-1 E473 28 8.311 123.321 55.370 0 U 0.000e+000 0.00e+000 - 0 123 124 228 0 # CA-1 E473 29 7.975 125.469 66.634 0 U 0.000e+000 0.00e+000 - 0 141 142 452 0 # CB-1 A416 30 7.975 125.469 59.161 0 U 0.000e+000 0.00e+000 - 0 141 142 237 0 # CA-1 A416 31 7.883 118.853 49.987 0 U 0.000e+000 0.00e+000 - 0 53 54 185 0 # CA-1 Y405 32 7.883 118.853 15.822 0 U 0.000e+000 0.00e+000 - 0 53 54 365 0 # CB-1 Y405 33 7.838 119.596 15.374 0 U 0.000e+000 0.00e+000 - 0 65 66 374 0 # CB-1 R398 34 7.838 119.596 50.958 0 U 0.000e+000 0.00e+000 - 0 65 66 191 0 # CA-1 R398 35 8.114 118.628 42.273 0 U 0.000e+000 0.00e+000 - 0 182 183 184 0 # CA-1 N420 36 8.382 123.428 52.669 0 U 0.000e+000 0.00e+000 - 0 125 126 230 0 # CA-1 K414 37 8.382 123.428 27.870 0 U 0.000e+000 0.00e+000 - 0 125 126 481 0 # CB-1 K414 38 8.168 116.698 27.462 0 U 0.000e+000 0.00e+000 - 0 33 34 343 0 # CB-1 S457 39 8.168 116.698 53.345 0 U 0.000e+000 0.00e+000 - 0 33 34 169 0 # CA-1 S457 40 7.822 121.112 50.598 0 U 0.000e+000 0.00e+000 - 0 204 205 206 0 # CA-1 A401 41 7.822 121.112 15.523 0 U 0.000e+000 0.00e+000 - 0 204 205 388 0 # CB-1 A401 42 8.038 121.440 26.013 0 U 0.000e+000 0.00e+000 - 0 575 576 579 0 # CB-1 D442 43 8.038 121.440 53.341 0 U 0.000e+000 0.00e+000 - 0 575 576 577 0 # CA-1 D442 44 8.116 118.704 50.070 0 U 0.000e+000 0.00e+000 - 0 51 52 181 0 # CA-1 D391 45 8.116 118.704 15.896 0 U 0.000e+000 0.00e+000 - 0 51 52 362 0 # CB-1 D391 46 7.958 119.557 42.356 0 U 0.000e+000 0.00e+000 - 0 63 64 190 0 # CA-1 Q452 47 8.051 123.170 55.370 0 U 0.000e+000 0.00e+000 - 0 119 120 224 0 # CA-1 A397 48 8.051 123.170 26.641 0 U 0.000e+000 0.00e+000 - 0 119 120 428 0 # CB-1 A397 49 8.174 122.577 55.529 0 U 0.000e+000 0.00e+000 - 0 582 583 584 0 # CA-1 86 50 8.174 122.577 27.870 0 U 0.000e+000 0.00e+000 - 0 582 583 585 0 # CB-1 86 51 7.997 120.878 42.384 0 U 0.000e+000 0.00e+000 - 0 73 74 195 0 # CA-1 H412 52 8.191 117.745 29.551 0 U 0.000e+000 0.00e+000 - 0 176 177 468 0 # CB-1 T446 53 8.191 117.745 59.227 0 U 0.000e+000 0.00e+000 - 0 176 177 178 0 # CA-1 T446 54 8.092 122.724 51.556 0 U 0.000e+000 0.00e+000 - 0 115 116 220 0 # CA-1 L443 55 8.092 122.724 37.758 0 U 0.000e+000 0.00e+000 - 0 115 116 479 0 # CB-1 L443 56 8.181 126.128 35.371 0 U 0.000e+000 0.00e+000 - 0 143 144 454 0 # CB-1 V428 57 8.181 126.128 58.006 0 U 0.000e+000 0.00e+000 - 0 143 144 238 0 # CA-1 V428 58 7.696 118.044 42.495 0 U 0.000e+000 0.00e+000 - 0 57 58 187 0 # CA-1 29 59 8.244 122.565 60.441 0 U 0.000e+000 0.00e+000 - 0 107 108 417 0 # CB-1 E394 60 8.244 122.565 56.647 0 U 0.000e+000 0.00e+000 - 0 107 108 215 0 # CA-1 E394 61 8.012 115.810 53.622 0 U 0.000e+000 0.00e+000 - 0 29 30 165 0 # CA-1 T415 62 8.012 115.810 29.849 0 U 0.000e+000 0.00e+000 - 0 29 30 337 0 # CB-1 T415 63 8.125 110.627 55.343 0 U 0.000e+000 0.00e+000 - 0 9 10 154 0 # CA-1 G469 64 8.125 110.627 60.892 0 U 0.000e+000 0.00e+000 - 0 9 10 320 0 # CB-1 G469 65 8.041 121.436 39.273 0 U 0.000e+000 0.00e+000 - 0 207 208 471 0 # CB-1 D423 66 8.041 121.436 51.657 0 U 0.000e+000 0.00e+000 - 0 207 208 209 0 # CA-1 D423 67 8.180 118.326 42.578 0 U 0.000e+000 0.00e+000 - 0 47 48 179 0 # CA-1 N432 68 8.091 121.642 60.814 0 U 0.000e+000 0.00e+000 - 0 81 82 404 0 # CB-1 F418 69 8.091 121.642 55.287 0 U 0.000e+000 0.00e+000 - 0 81 82 199 0 # CA-1 F418 70 8.194 117.768 55.394 0 U 0.000e+000 0.00e+000 - 0 570 571 572 0 # CA-1 84 71 8.123 125.165 58.478 0 U 0.000e+000 0.00e+000 - 0 135 136 234 0 # CA-1 L422 72 8.123 125.165 35.371 0 U 0.000e+000 0.00e+000 - 0 135 136 446 0 # CB-1 L422 73 8.340 122.096 27.819 0 U 0.000e+000 0.00e+000 - 0 589 590 592 0 # CB-1 87 74 8.340 122.096 60.115 0 U 0.000e+000 0.00e+000 - 0 589 590 591 0 # CA-1 87 75 8.378 117.868 27.760 0 U 0.000e+000 0.00e+000 - 0 39 40 349 0 # CB-1 S439 76 8.378 117.868 53.234 0 U 0.000e+000 0.00e+000 - 0 39 40 172 0 # CA-1 S439 77 8.399 108.988 28.879 0 U 0.000e+000 0.00e+000 - 0 1 2 322 0 # CB-1 G451 78 8.399 108.988 60.670 0 U 0.000e+000 0.00e+000 - 0 1 2 150 0 # CA-1 G451 79 7.944 122.620 59.644 0 U 0.000e+000 0.00e+000 - 0 93 94 225 0 # CA-1 V445 80 7.944 122.620 66.559 0 U 0.000e+000 0.00e+000 - 0 93 94 431 0 # CB-1 V445 81 8.372 123.402 27.835 0 U 0.000e+000 0.00e+000 - 0 127 128 474 0 # CB-1 R438 82 8.372 123.402 53.040 0 U 0.000e+000 0.00e+000 - 0 127 128 229 0 # CA-1 R438 83 8.312 119.310 59.588 0 U 0.000e+000 0.00e+000 - 0 59 60 188 0 # CA-1 S454 84 8.312 119.310 29.476 0 U 0.000e+000 0.00e+000 - 0 59 60 370 0 # CB-1 S454 85 8.275 108.981 35.520 0 U 0.000e+000 0.00e+000 - 0 3 4 323 0 # CB-1 G433 86 8.275 108.981 50.181 0 U 0.000e+000 0.00e+000 - 0 3 4 151 0 # CA-1 G433 87 8.361 121.801 29.129 0 U 0.000e+000 0.00e+000 - 0 95 96 408 0 # CB-1 R436 88 8.361 121.801 60.088 0 U 0.000e+000 0.00e+000 - 0 95 96 210 0 # CA-1 R436 89 8.329 117.138 53.040 0 U 0.000e+000 0.00e+000 - 0 37 38 171 0 # CA-1 S393 90 8.329 117.138 29.252 0 U 0.000e+000 0.00e+000 - 0 37 38 347 0 # CB-1 S393 91 8.071 119.453 42.107 0 U 0.000e+000 0.00e+000 - 0 61 62 189 0 # CA-1 K386 92 8.345 110.920 60.809 0 U 0.000e+000 0.00e+000 - 0 11 12 321 0 # CB-1 G431 93 8.345 110.920 55.370 0 U 0.000e+000 0.00e+000 - 0 11 12 156 0 # CA-1 G431 94 8.346 122.541 52.374 0 U 0.000e+000 0.00e+000 - 0 101 102 212 0 # CA-1 E384 95 8.346 122.541 29.252 0 U 0.000e+000 0.00e+000 - 0 101 102 472 0 # CB-1 E384 96 7.810 126.855 27.096 0 U 0.000e+000 0.00e+000 - 0 147 148 458 0 # CB-1 I427 97 7.810 126.855 53.686 0 U 0.000e+000 0.00e+000 - 0 147 148 149 0 # CA-1 I427 98 8.012 121.337 35.818 0 U 0.000e+000 0.00e+000 - 0 83 84 400 0 # CB-1 I421 99 8.012 121.337 50.154 0 U 0.000e+000 0.00e+000 - 0 83 84 200 0 # CA-1 I421 100 8.310 125.492 55.426 0 U 0.000e+000 0.00e+000 - 0 137 138 235 0 # CA-1 A390 101 8.310 125.492 60.963 0 U 0.000e+000 0.00e+000 - 0 137 138 448 0 # CB-1 A390 102 8.156 116.993 29.625 0 U 0.000e+000 0.00e+000 - 0 35 36 345 0 # CB-1 S389 103 8.156 116.993 52.374 0 U 0.000e+000 0.00e+000 - 0 35 36 170 0 # CA-1 S389 104 8.067 114.863 38.877 0 U 0.000e+000 0.00e+000 - 0 23 24 333 0 # CB-1 T444 105 8.067 114.863 52.374 0 U 0.000e+000 0.00e+000 - 0 23 24 161 0 # CA-1 T444 106 8.300 123.050 53.015 0 U 0.000e+000 0.00e+000 - 0 121 122 227 0 # CA-1 R437 107 8.300 123.050 27.838 0 U 0.000e+000 0.00e+000 - 0 121 122 435 0 # CB-1 R437 108 7.763 117.552 35.669 0 U 0.000e+000 0.00e+000 - 0 55 56 367 0 # CB-1 S406 109 7.763 117.552 55.176 0 U 0.000e+000 0.00e+000 - 0 55 56 186 0 # CA-1 S406 110 8.290 120.543 57.812 0 U 0.000e+000 0.00e+000 - 0 71 72 194 0 # CA-1 S430 111 8.290 120.543 35.296 0 U 0.000e+000 0.00e+000 - 0 71 72 380 0 # CB-1 S430 112 8.167 110.164 36.341 0 U 0.000e+000 0.00e+000 - 0 7 8 325 0 # CB-1 G419 113 8.167 110.164 55.010 0 U 0.000e+000 0.00e+000 - 0 7 8 153 0 # CA-1 G419 114 8.249 122.350 60.325 0 U 0.000e+000 0.00e+000 - 0 105 106 561 0 # CB-1 S455 115 8.249 122.350 55.165 0 U 0.000e+000 0.00e+000 - 0 105 106 560 0 # CA-1 S455 116 8.013 124.343 54.926 0 U 0.000e+000 0.00e+000 - 0 133 134 233 0 # CA-1 K407 117 8.013 124.343 60.814 0 U 0.000e+000 0.00e+000 - 0 133 134 444 0 # CB-1 K407 118 8.298 121.315 29.252 0 U 0.000e+000 0.00e+000 - 0 77 78 385 0 # CB-1 E426 119 8.298 121.315 60.115 0 U 0.000e+000 0.00e+000 - 0 77 78 197 0 # CA-1 E426 120 8.351 122.280 29.131 0 U 0.000e+000 0.00e+000 - 0 99 100 412 0 # CB-1 M388 121 8.351 122.280 53.437 0 U 0.000e+000 0.00e+000 - 0 99 100 213 0 # CA-1 M388 122 8.257 126.275 66.932 0 U 0.000e+000 0.00e+000 - 0 145 146 456 0 # CB-1 A404 123 8.257 126.275 59.116 0 U 0.000e+000 0.00e+000 - 0 145 146 239 0 # CA-1 A404 124 8.158 118.669 55.315 0 U 0.000e+000 0.00e+000 - 0 271 272 273 0 # CA-1 S459 125 8.158 118.669 60.664 0 U 0.000e+000 0.00e+000 - 0 271 272 469 0 # CB-1 S459 126 7.847 115.977 66.634 0 U 0.000e+000 0.00e+000 - 0 31 32 466 0 # CB-1 T403 127 7.847 115.977 59.755 0 U 0.000e+000 0.00e+000 - 0 31 32 166 0 # CA-1 T403 128 8.297 111.380 59.144 0 U 0.000e+000 0.00e+000 - 0 15 16 157 0 # CA-1 G447 129 8.297 111.380 66.634 0 U 0.000e+000 0.00e+000 - 0 15 16 326 0 # CB-1 G447 130 7.971 121.522 35.371 0 U 0.000e+000 0.00e+000 - 0 85 86 398 0 # CB-1 E396 131 7.971 121.522 60.365 0 U 0.000e+000 0.00e+000 - 0 85 86 201 0 # CA-1 E396 132 8.174 122.644 53.168 0 U 0.000e+000 0.00e+000 - 0 111 112 217 0 # CA-1 R456 133 8.174 122.644 60.686 0 U 0.000e+000 0.00e+000 - 0 111 112 421 0 # CB-1 R456 134 8.041 125.453 59.949 0 U 0.000e+000 0.00e+000 - 0 139 140 236 0 # CA-1 A400 135 8.041 125.453 35.296 0 U 0.000e+000 0.00e+000 - 0 139 140 450 0 # CB-1 A400 136 8.203 114.174 60.310 0 U 0.000e+000 0.00e+000 - 0 21 22 160 0 # CA-1 T471 137 8.203 114.174 29.103 0 U 0.000e+000 0.00e+000 - 0 21 22 331 0 # CB-1 T471 138 8.167 118.713 35.445 0 U 0.000e+000 0.00e+000 - 0 49 50 359 0 # CB-1 T466 139 8.167 118.713 58.090 0 U 0.000e+000 0.00e+000 - 0 49 50 180 0 # CA-1 T466 140 8.065 116.127 66.708 0 U 0.000e+000 0.00e+000 - 0 27 28 465 0 # CB-1 T467 141 8.065 116.127 58.534 0 U 0.000e+000 0.00e+000 - 0 27 28 168 0 # CA-1 T467 142 8.260 126.246 29.625 0 U 0.000e+000 0.00e+000 - 0 459 460 463 0 # CB-1 I429 143 8.260 126.246 59.015 0 U 0.000e+000 0.00e+000 - 0 459 460 464 0 # CA-1 I429 144 7.853 121.188 27.088 0 U 0.000e+000 0.00e+000 - 0 87 88 394 0 # CB-1 I399 145 7.853 121.188 54.815 0 U 0.000e+000 0.00e+000 - 0 87 88 202 0 # CA-1 I399 146 8.179 122.867 35.594 0 U 0.000e+000 0.00e+000 - 0 113 114 423 0 # CB-1 Q441 147 8.179 122.867 58.811 0 U 0.000e+000 0.00e+000 - 0 113 114 219 0 # CA-1 Q441 148 8.057 114.904 49.599 0 U 0.000e+000 0.00e+000 - 0 162 163 164 0 # CA-1 S417 149 8.057 114.904 16.120 0 U 0.000e+000 0.00e+000 - 0 162 163 335 0 # CB-1 S417 150 7.929 120.185 42.384 0 U 0.000e+000 0.00e+000 - 0 67 68 192 0 # CA-1 Q434 151 7.893 112.847 42.384 0 U 0.000e+000 0.00e+000 - 0 19 20 159 0 # CA-1 T448 152 8.389 122.342 53.178 0 U 0.000e+000 0.00e+000 - 0 97 98 211 0 # CA-1 M464 153 8.389 122.342 27.611 0 U 0.000e+000 0.00e+000 - 0 97 98 475 0 # CB-1 M464 154 8.190 124.799 29.625 0 U 0.000e+000 0.00e+000 - 0 131 132 442 0 # CB-1 R463 155 8.190 124.799 59.338 0 U 0.000e+000 0.00e+000 - 0 131 132 232 0 # CA-1 R463 156 7.745 120.376 26.417 0 U 0.000e+000 0.00e+000 - 0 69 70 378 0 # CB-1 I395 157 7.745 120.376 55.259 0 U 0.000e+000 0.00e+000 - 0 69 70 193 0 # CA-1 I395 158 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 174 0 # CA-1 S458 159 8.237 117.956 60.590 0 U 0.000e+000 0.00e+000 - 0 43 44 467 0 # CB-1 S458 160 8.144 122.294 55.037 0 U 0.000e+000 0.00e+000 - 0 103 104 216 0 # CA-1 I440 161 8.144 122.294 60.963 0 U 0.000e+000 0.00e+000 - 0 103 104 419 0 # CB-1 I440 162 8.194 117.833 66.708 0 U 0.000e+000 0.00e+000 - 0 41 42 355 0 # CB-1 S468 163 8.194 117.833 58.725 0 U 0.000e+000 0.00e+000 - 0 41 42 173 0 # CA-1 S468 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . Hz . . . . . . 51895 4 2 . . C 13 C . . . Hz . . . . . . 51895 4 3 . . N 15 N . . . Hz . . . . . . 51895 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 51895 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name TAK1_hncoca _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '3D HN(CO)CA' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 N15 #INAME 3 C13 1 8.095 122.823 53.650 0 U 0.000e+000 0.00e+000 - 0 221 222 223 0 # CA-1 K474 2 7.841 121.403 51.402 0 U 0.000e+000 0.00e+000 - 0 89 90 203 0 # CA-1 V424 3 8.265 122.697 53.151 0 U 0.000e+000 0.00e+000 - 0 109 110 214 0 # CA-1 R413 4 8.328 110.303 53.900 0 U 0.000e+000 0.00e+000 - 0 5 6 152 0 # CA-1 G385 5 8.129 117.692 58.700 0 U 0.000e+000 0.00e+000 - 0 45 46 175 0 # CA-1 S472 6 7.828 112.021 50.292 0 U 0.000e+000 0.00e+000 - 0 17 18 158 0 # CA-1 T402 7 7.941 121.976 55.509 0 U 0.000e+000 0.00e+000 - 0 91 92 226 0 # CA-1 V462 8 8.348 124.715 58.534 0 U 0.000e+000 0.00e+000 - 0 129 130 231 0 # CA-1 E449 9 8.379 110.865 60.060 0 U 0.000e+000 0.00e+000 - 0 13 14 155 0 # CA-1 G411 10 8.217 115.977 60.448 0 U 0.000e+000 0.00e+000 - 0 25 26 167 0 # CA-1 S461 11 8.125 121.045 51.569 0 U 0.000e+000 0.00e+000 - 0 75 76 196 0 # CA-1 M392 12 8.145 123.154 52.374 0 U 0.000e+000 0.00e+000 - 0 117 118 218 0 # CA-1 I465 13 8.107 121.506 52.707 0 U 0.000e+000 0.00e+000 - 0 79 80 198 0 # CA-1 V453 14 8.311 123.321 55.370 0 U 0.000e+000 0.00e+000 - 0 123 124 228 0 # CA-1 E473 15 7.975 125.469 59.161 0 U 0.000e+000 0.00e+000 - 0 141 142 237 0 # CA-1 A416 16 7.883 118.853 49.987 0 U 0.000e+000 0.00e+000 - 0 53 54 185 0 # CA-1 Y405 17 7.838 119.596 50.958 0 U 0.000e+000 0.00e+000 - 0 65 66 191 0 # CA-1 R398 18 8.114 118.628 42.273 0 U 0.000e+000 0.00e+000 - 0 182 183 184 0 # CA-1 N420 19 8.382 123.428 52.669 0 U 0.000e+000 0.00e+000 - 0 125 126 230 0 # CA-1 K414 20 8.168 116.698 53.345 0 U 0.000e+000 0.00e+000 - 0 33 34 169 0 # CA-1 S457 21 7.822 121.112 50.598 0 U 0.000e+000 0.00e+000 - 0 204 205 206 0 # CA-1 A401 22 8.038 121.440 53.341 0 U 0.000e+000 0.00e+000 - 0 575 576 577 0 # CA-1 D442 23 8.116 118.704 50.070 0 U 0.000e+000 0.00e+000 - 0 51 52 181 0 # CA-1 D391 24 7.958 119.557 42.356 0 U 0.000e+000 0.00e+000 - 0 63 64 190 0 # CA-1 Q452 25 8.051 123.170 55.370 0 U 0.000e+000 0.00e+000 - 0 119 120 224 0 # CA-1 A397 26 8.174 122.577 55.529 0 U 0.000e+000 0.00e+000 - 0 582 583 584 0 # CA-1 86 27 7.997 120.878 42.384 0 U 0.000e+000 0.00e+000 - 0 73 74 195 0 # CA-1 H412 28 8.191 117.745 59.227 0 U 0.000e+000 0.00e+000 - 0 176 177 178 0 # CA-1 T446 29 8.092 122.724 51.556 0 U 0.000e+000 0.00e+000 - 0 115 116 220 0 # CA-1 L443 30 8.181 126.128 58.006 0 U 0.000e+000 0.00e+000 - 0 143 144 238 0 # CA-1 V428 31 7.696 118.044 42.495 0 U 0.000e+000 0.00e+000 - 0 57 58 187 0 # CA-1 29 32 8.244 122.565 56.647 0 U 0.000e+000 0.00e+000 - 0 107 108 215 0 # CA-1 E394 33 8.012 115.810 53.622 0 U 0.000e+000 0.00e+000 - 0 29 30 165 0 # CA-1 T415 34 8.125 110.627 55.343 0 U 0.000e+000 0.00e+000 - 0 9 10 154 0 # CA-1 G469 35 8.041 121.436 51.657 0 U 0.000e+000 0.00e+000 - 0 207 208 209 0 # CA-1 D423 36 8.180 118.326 42.578 0 U 0.000e+000 0.00e+000 - 0 47 48 179 0 # CA-1 N432 37 8.091 121.642 55.287 0 U 0.000e+000 0.00e+000 - 0 81 82 199 0 # CA-1 F418 38 8.194 117.768 55.394 0 U 0.000e+000 0.00e+000 - 0 570 571 572 0 # CA-1 84 39 8.123 125.165 58.478 0 U 0.000e+000 0.00e+000 - 0 135 136 234 0 # CA-1 L422 40 8.340 122.096 60.115 0 U 0.000e+000 0.00e+000 - 0 589 590 591 0 # CA-1 87 41 8.378 117.868 53.234 0 U 0.000e+000 0.00e+000 - 0 39 40 172 0 # CA-1 S439 42 8.399 108.988 60.670 0 U 0.000e+000 0.00e+000 - 0 1 2 150 0 # CA-1 G451 43 7.944 122.620 59.644 0 U 0.000e+000 0.00e+000 - 0 93 94 225 0 # CA-1 V445 44 8.372 123.402 53.040 0 U 0.000e+000 0.00e+000 - 0 127 128 229 0 # CA-1 R438 45 8.312 119.310 59.588 0 U 0.000e+000 0.00e+000 - 0 59 60 188 0 # CA-1 S454 46 8.275 108.981 50.181 0 U 0.000e+000 0.00e+000 - 0 3 4 151 0 # CA-1 G433 47 8.361 121.801 60.088 0 U 0.000e+000 0.00e+000 - 0 95 96 210 0 # CA-1 R436 48 8.329 117.138 53.040 0 U 0.000e+000 0.00e+000 - 0 37 38 171 0 # CA-1 S393 49 8.071 119.453 42.107 0 U 0.000e+000 0.00e+000 - 0 61 62 189 0 # CA-1 K386 50 8.345 110.920 55.370 0 U 0.000e+000 0.00e+000 - 0 11 12 156 0 # CA-1 G431 51 8.346 122.541 52.374 0 U 0.000e+000 0.00e+000 - 0 101 102 212 0 # CA-1 E384 52 7.810 126.855 53.686 0 U 0.000e+000 0.00e+000 - 0 147 148 149 0 # CA-1 I427 53 8.012 121.337 50.154 0 U 0.000e+000 0.00e+000 - 0 83 84 200 0 # CA-1 I421 54 8.310 125.492 55.426 0 U 0.000e+000 0.00e+000 - 0 137 138 235 0 # CA-1 A390 55 8.156 116.993 52.374 0 U 0.000e+000 0.00e+000 - 0 35 36 170 0 # CA-1 S389 56 8.067 114.863 52.374 0 U 0.000e+000 0.00e+000 - 0 23 24 161 0 # CA-1 T444 57 8.300 123.050 53.015 0 U 0.000e+000 0.00e+000 - 0 121 122 227 0 # CA-1 R437 58 7.763 117.552 55.176 0 U 0.000e+000 0.00e+000 - 0 55 56 186 0 # CA-1 S406 59 8.290 120.543 57.812 0 U 0.000e+000 0.00e+000 - 0 71 72 194 0 # CA-1 S430 60 8.167 110.164 55.010 0 U 0.000e+000 0.00e+000 - 0 7 8 153 0 # CA-1 G419 61 8.249 122.350 55.165 0 U 0.000e+000 0.00e+000 - 0 105 106 560 0 # CA-1 S455 62 8.013 124.343 54.926 0 U 0.000e+000 0.00e+000 - 0 133 134 233 0 # CA-1 K407 63 8.298 121.315 60.115 0 U 0.000e+000 0.00e+000 - 0 77 78 197 0 # CA-1 E426 64 8.351 122.280 53.437 0 U 0.000e+000 0.00e+000 - 0 99 100 213 0 # CA-1 M388 65 8.257 126.275 59.116 0 U 0.000e+000 0.00e+000 - 0 145 146 239 0 # CA-1 A404 66 8.158 118.669 55.315 0 U 0.000e+000 0.00e+000 - 0 271 272 273 0 # CA-1 S459 67 7.847 115.977 59.755 0 U 0.000e+000 0.00e+000 - 0 31 32 166 0 # CA-1 T403 68 8.297 111.380 59.144 0 U 0.000e+000 0.00e+000 - 0 15 16 157 0 # CA-1 G447 69 7.971 121.522 60.365 0 U 0.000e+000 0.00e+000 - 0 85 86 201 0 # CA-1 E396 70 8.174 122.644 53.168 0 U 0.000e+000 0.00e+000 - 0 111 112 217 0 # CA-1 R456 71 8.041 125.453 59.949 0 U 0.000e+000 0.00e+000 - 0 139 140 236 0 # CA-1 A400 72 8.203 114.174 60.310 0 U 0.000e+000 0.00e+000 - 0 21 22 160 0 # CA-1 T471 73 8.167 118.713 58.090 0 U 0.000e+000 0.00e+000 - 0 49 50 180 0 # CA-1 T466 74 8.065 116.127 58.534 0 U 0.000e+000 0.00e+000 - 0 27 28 168 0 # CA-1 T467 75 8.260 126.246 59.015 0 U 0.000e+000 0.00e+000 - 0 459 460 464 0 # CA-1 I429 76 7.853 121.188 54.815 0 U 0.000e+000 0.00e+000 - 0 87 88 202 0 # CA-1 I399 77 8.179 122.867 58.811 0 U 0.000e+000 0.00e+000 - 0 113 114 219 0 # CA-1 Q441 78 8.057 114.904 49.599 0 U 0.000e+000 0.00e+000 - 0 162 163 164 0 # CA-1 S417 79 7.929 120.185 42.384 0 U 0.000e+000 0.00e+000 - 0 67 68 192 0 # CA-1 Q434 80 7.893 112.847 42.384 0 U 0.000e+000 0.00e+000 - 0 19 20 159 0 # CA-1 T448 81 8.389 122.342 53.178 0 U 0.000e+000 0.00e+000 - 0 97 98 211 0 # CA-1 M464 82 8.190 124.799 59.338 0 U 0.000e+000 0.00e+000 - 0 131 132 232 0 # CA-1 R463 83 7.745 120.376 55.259 0 U 0.000e+000 0.00e+000 - 0 69 70 193 0 # CA-1 I395 84 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 174 0 # CA-1 S458 85 8.144 122.294 55.037 0 U 0.000e+000 0.00e+000 - 0 103 104 216 0 # CA-1 I440 86 8.194 117.833 58.725 0 U 0.000e+000 0.00e+000 - 0 41 42 173 0 # CA-1 S468 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . Hz . . . . . . 51895 5 2 . . C 13 C . . . Hz . . . . . . 51895 5 3 . . N 15 N . . . Hz . . . . . . 51895 5 stop_ save_ save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 51895 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name TAK1_ccconh _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D C(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 N15 #INAME 3 C13 1 8.095 122.823 33.286 0 U 0.000e+000 0.00e+000 - 0 221 222 588 0 # CG-1 K474 2 8.095 122.823 53.650 0 U 0.000e+000 0.00e+000 - 0 221 222 223 0 # CA-1 K474 3 8.095 122.823 27.312 0 U 0.000e+000 0.00e+000 - 0 221 222 425 0 # CB-1 K474 4 7.841 121.403 37.907 0 U 0.000e+000 0.00e+000 - 0 89 90 393 0 # CB-1 V424 5 7.841 121.403 51.402 0 U 0.000e+000 0.00e+000 - 0 89 90 203 0 # CA-1 V424 6 8.265 122.697 53.151 0 U 0.000e+000 0.00e+000 - 0 109 110 214 0 # CA-1 R413 7 8.265 122.697 29.924 0 U 0.000e+000 0.00e+000 - 0 109 110 415 0 # CB-1 R413 8 8.328 110.303 27.014 0 U 0.000e+000 0.00e+000 - 0 5 6 324 0 # CB-1 G385 9 8.328 110.303 33.048 0 U 0.000e+000 0.00e+000 - 0 5 6 482 0 # CG-1 G385 10 8.328 110.303 53.900 0 U 0.000e+000 0.00e+000 - 0 5 6 152 0 # CA-1 G385 11 8.129 117.692 18.447 0 U 0.000e+000 0.00e+000 - 0 45 46 574 0 # CG2-1 S472 12 8.129 117.692 58.700 0 U 0.000e+000 0.00e+000 - 0 45 46 175 0 # CA-1 S472 13 8.129 117.692 66.708 0 U 0.000e+000 0.00e+000 - 0 45 46 352 0 # CB-1 S472 14 7.828 112.021 50.292 0 U 0.000e+000 0.00e+000 - 0 17 18 158 0 # CA-1 T402 15 7.828 112.021 15.747 0 U 0.000e+000 0.00e+000 - 0 17 18 328 0 # CB-1 T402 16 7.941 121.976 55.509 0 U 0.000e+000 0.00e+000 - 0 91 92 226 0 # CA-1 V462 17 7.941 121.976 60.590 0 U 0.000e+000 0.00e+000 - 0 91 92 397 0 # CB-1 V462 18 8.348 124.715 18.507 0 U 0.000e+000 0.00e+000 - 0 129 130 527 0 # CG2-1 E449 19 8.348 124.715 66.783 0 U 0.000e+000 0.00e+000 - 0 129 130 440 0 # CB-1 E449 20 8.348 124.715 58.534 0 U 0.000e+000 0.00e+000 - 0 129 130 231 0 # CA-1 E449 21 8.379 110.865 60.060 0 U 0.000e+000 0.00e+000 - 0 13 14 155 0 # CA-1 G411 22 8.379 110.865 31.192 0 U 0.000e+000 0.00e+000 - 0 13 14 477 0 # CB-1 G411 23 8.217 115.977 28.954 0 U 0.000e+000 0.00e+000 - 0 25 26 340 0 # CB-1 S461 24 8.217 115.977 47.709 0 U 0.000e+000 0.00e+000 - 0 25 26 536 0 # CD-1 S461 25 8.217 115.977 24.086 0 U 0.000e+000 0.00e+000 - 0 25 26 535 0 # CG-1 S461 26 8.217 115.977 60.448 0 U 0.000e+000 0.00e+000 - 0 25 26 167 0 # CA-1 S461 27 8.125 121.045 51.569 0 U 0.000e+000 0.00e+000 - 0 75 76 196 0 # CA-1 M392 28 8.125 121.045 37.907 0 U 0.000e+000 0.00e+000 - 0 75 76 383 0 # CB-1 M392 29 8.145 123.154 52.374 0 U 0.000e+000 0.00e+000 - 0 117 118 218 0 # CA-1 I465 30 8.145 123.154 28.716 0 U 0.000e+000 0.00e+000 - 0 117 118 541 0 # CG-1 I465 31 8.145 123.154 29.849 0 U 0.000e+000 0.00e+000 - 0 117 118 430 0 # CB-1 I465 32 8.107 121.506 26.417 0 U 0.000e+000 0.00e+000 - 0 79 80 405 0 # CB-1 V453 33 8.107 121.506 52.707 0 U 0.000e+000 0.00e+000 - 0 79 80 198 0 # CA-1 V453 34 8.107 121.506 30.556 0 U 0.000e+000 0.00e+000 - 0 79 80 530 0 # CG-1 V453 35 8.311 123.321 60.739 0 U 0.000e+000 0.00e+000 - 0 123 124 433 0 # CB-1 E473 36 8.311 123.321 55.370 0 U 0.000e+000 0.00e+000 - 0 123 124 228 0 # CA-1 E473 37 7.975 125.469 66.634 0 U 0.000e+000 0.00e+000 - 0 141 142 452 0 # CB-1 A416 38 7.975 125.469 59.161 0 U 0.000e+000 0.00e+000 - 0 141 142 237 0 # CA-1 A416 39 7.975 125.469 18.447 0 U 0.000e+000 0.00e+000 - 0 141 142 501 0 # CG2-1 A416 40 7.883 118.853 49.987 0 U 0.000e+000 0.00e+000 - 0 53 54 185 0 # CA-1 Y405 41 7.883 118.853 15.822 0 U 0.000e+000 0.00e+000 - 0 53 54 365 0 # CB-1 Y405 42 7.838 119.596 15.374 0 U 0.000e+000 0.00e+000 - 0 65 66 374 0 # CB-1 R398 43 7.838 119.596 50.958 0 U 0.000e+000 0.00e+000 - 0 65 66 191 0 # CA-1 R398 44 8.114 118.628 42.273 0 U 0.000e+000 0.00e+000 - 0 182 183 184 0 # CA-1 N420 45 8.382 123.428 40.230 0 U 0.000e+000 0.00e+000 - 0 125 126 496 0 # CD-1 K414 46 8.382 123.428 52.669 0 U 0.000e+000 0.00e+000 - 0 125 126 230 0 # CA-1 K414 47 8.382 123.428 27.870 0 U 0.000e+000 0.00e+000 - 0 125 126 481 0 # CB-1 K414 48 8.382 123.428 23.967 0 U 0.000e+000 0.00e+000 - 0 125 126 497 0 # CG-1 K414 49 8.168 116.698 27.462 0 U 0.000e+000 0.00e+000 - 0 33 34 343 0 # CB-1 S457 50 8.168 116.698 23.967 0 U 0.000e+000 0.00e+000 - 0 33 34 533 0 # CG-1 S457 51 8.168 116.698 53.345 0 U 0.000e+000 0.00e+000 - 0 33 34 169 0 # CA-1 S457 52 8.168 116.698 40.230 0 U 0.000e+000 0.00e+000 - 0 33 34 534 0 # CD-1 S457 53 7.822 121.112 50.598 0 U 0.000e+000 0.00e+000 - 0 204 205 206 0 # CA-1 A401 54 7.822 121.112 15.523 0 U 0.000e+000 0.00e+000 - 0 204 205 388 0 # CB-1 A401 55 8.038 121.440 26.013 0 U 0.000e+000 0.00e+000 - 0 575 576 579 0 # CB-1 D442 56 8.038 121.440 53.341 0 U 0.000e+000 0.00e+000 - 0 575 576 577 0 # CA-1 D442 57 8.038 121.440 30.674 0 U 0.000e+000 0.00e+000 - 0 575 576 581 0 # CG-1 D442 58 8.116 118.704 50.070 0 U 0.000e+000 0.00e+000 - 0 51 52 181 0 # CA-1 D391 59 8.116 118.704 15.896 0 U 0.000e+000 0.00e+000 - 0 51 52 362 0 # CB-1 D391 60 7.958 119.557 42.356 0 U 0.000e+000 0.00e+000 - 0 63 64 190 0 # CA-1 Q452 61 8.051 123.170 33.523 0 U 0.000e+000 0.00e+000 - 0 119 120 488 0 # CG-1 A397 62 8.051 123.170 55.370 0 U 0.000e+000 0.00e+000 - 0 119 120 224 0 # CA-1 A397 63 8.051 123.170 26.641 0 U 0.000e+000 0.00e+000 - 0 119 120 428 0 # CB-1 A397 64 8.174 122.577 55.529 0 U 0.000e+000 0.00e+000 - 0 582 583 584 0 # CA-1 86 65 8.174 122.577 27.870 0 U 0.000e+000 0.00e+000 - 0 582 583 585 0 # CB-1 86 66 7.997 120.878 42.384 0 U 0.000e+000 0.00e+000 - 0 73 74 195 0 # CA-1 H412 67 8.191 117.745 18.269 0 U 0.000e+000 0.00e+000 - 0 176 177 524 0 # CG1-1 T446 68 8.191 117.745 29.551 0 U 0.000e+000 0.00e+000 - 0 176 177 468 0 # CB-1 T446 69 8.191 117.745 59.227 0 U 0.000e+000 0.00e+000 - 0 176 177 178 0 # CA-1 T446 70 8.191 117.745 17.795 0 U 0.000e+000 0.00e+000 - 0 176 177 525 0 # CG2-1 T446 71 8.092 122.724 51.556 0 U 0.000e+000 0.00e+000 - 0 115 116 220 0 # CA-1 L443 72 8.092 122.724 37.758 0 U 0.000e+000 0.00e+000 - 0 115 116 479 0 # CB-1 L443 73 8.181 126.128 14.293 0 U 0.000e+000 0.00e+000 - 0 143 144 550 0 # CG2-1 V428 74 8.181 126.128 35.371 0 U 0.000e+000 0.00e+000 - 0 143 144 454 0 # CB-1 V428 75 8.181 126.128 9.604 0 U 0.000e+000 0.00e+000 - 0 143 144 551 0 # CD1-1 V428 76 8.181 126.128 24.205 0 U 0.000e+000 0.00e+000 - 0 143 144 549 0 # CG1-1 V428 77 8.181 126.128 58.006 0 U 0.000e+000 0.00e+000 - 0 143 144 238 0 # CA-1 V428 78 7.696 118.044 42.495 0 U 0.000e+000 0.00e+000 - 0 57 58 187 0 # CA-1 29 79 8.244 122.565 60.441 0 U 0.000e+000 0.00e+000 - 0 107 108 417 0 # CB-1 E394 80 8.244 122.565 56.647 0 U 0.000e+000 0.00e+000 - 0 107 108 215 0 # CA-1 E394 81 8.012 115.810 21.712 0 U 0.000e+000 0.00e+000 - 0 29 30 498 0 # CG-1 T415 82 8.012 115.810 53.622 0 U 0.000e+000 0.00e+000 - 0 29 30 165 0 # CA-1 T415 83 8.012 115.810 38.806 0 U 0.000e+000 0.00e+000 - 0 29 30 500 0 # CE-1 T415 84 8.012 115.810 26.104 0 U 0.000e+000 0.00e+000 - 0 29 30 499 0 # CD-1 T415 85 8.012 115.810 29.849 0 U 0.000e+000 0.00e+000 - 0 29 30 337 0 # CB-1 T415 86 8.125 110.627 55.343 0 U 0.000e+000 0.00e+000 - 0 9 10 154 0 # CA-1 G469 87 8.125 110.627 60.892 0 U 0.000e+000 0.00e+000 - 0 9 10 320 0 # CB-1 G469 88 8.041 121.436 30.793 0 U 0.000e+000 0.00e+000 - 0 207 208 517 0 # CG-1 D423 89 8.041 121.436 39.273 0 U 0.000e+000 0.00e+000 - 0 207 208 471 0 # CB-1 D423 90 8.041 121.436 21.890 0 U 0.000e+000 0.00e+000 - 0 207 208 518 0 # CD1-1 D423 91 8.041 121.436 20.109 0 U 0.000e+000 0.00e+000 - 0 207 208 519 0 # CD2-1 D423 92 8.041 121.436 51.657 0 U 0.000e+000 0.00e+000 - 0 207 208 209 0 # CA-1 D423 93 8.180 118.326 42.578 0 U 0.000e+000 0.00e+000 - 0 47 48 179 0 # CA-1 N432 94 8.091 121.642 60.814 0 U 0.000e+000 0.00e+000 - 0 81 82 404 0 # CB-1 F418 95 8.091 121.642 55.287 0 U 0.000e+000 0.00e+000 - 0 81 82 199 0 # CA-1 F418 96 8.194 117.768 55.394 0 U 0.000e+000 0.00e+000 - 0 570 571 572 0 # CA-1 84 97 8.123 125.165 58.478 0 U 0.000e+000 0.00e+000 - 0 135 136 234 0 # CA-1 L422 98 8.123 125.165 9.841 0 U 0.000e+000 0.00e+000 - 0 135 136 504 0 # CD1-1 L422 99 8.123 125.165 24.027 0 U 0.000e+000 0.00e+000 - 0 135 136 502 0 # CG1-1 L422 100 8.123 125.165 35.371 0 U 0.000e+000 0.00e+000 - 0 135 136 446 0 # CB-1 L422 101 8.123 125.165 14.471 0 U 0.000e+000 0.00e+000 - 0 135 136 503 0 # CG2-1 L422 102 8.340 122.096 27.819 0 U 0.000e+000 0.00e+000 - 0 589 590 592 0 # CB-1 87 103 8.340 122.096 60.115 0 U 0.000e+000 0.00e+000 - 0 589 590 591 0 # CA-1 87 104 8.378 117.868 40.230 0 U 0.000e+000 0.00e+000 - 0 39 40 512 0 # CD-1 S439 105 8.378 117.868 27.760 0 U 0.000e+000 0.00e+000 - 0 39 40 349 0 # CB-1 S439 106 8.378 117.868 53.234 0 U 0.000e+000 0.00e+000 - 0 39 40 172 0 # CA-1 S439 107 8.378 117.868 24.145 0 U 0.000e+000 0.00e+000 - 0 39 40 513 0 # CG-1 S439 108 8.399 108.988 47.531 0 U 0.000e+000 0.00e+000 - 0 1 2 529 0 # CD-1 G451 109 8.399 108.988 24.442 0 U 0.000e+000 0.00e+000 - 0 1 2 528 0 # CG-1 G451 110 8.399 108.988 28.879 0 U 0.000e+000 0.00e+000 - 0 1 2 322 0 # CB-1 G451 111 8.399 108.988 60.670 0 U 0.000e+000 0.00e+000 - 0 1 2 150 0 # CA-1 G451 112 7.944 122.620 59.644 0 U 0.000e+000 0.00e+000 - 0 93 94 225 0 # CA-1 V445 113 7.944 122.620 66.559 0 U 0.000e+000 0.00e+000 - 0 93 94 431 0 # CB-1 V445 114 7.944 122.620 18.447 0 U 0.000e+000 0.00e+000 - 0 93 94 520 0 # CG2-1 V445 115 8.372 123.402 27.835 0 U 0.000e+000 0.00e+000 - 0 127 128 474 0 # CB-1 R438 116 8.372 123.402 40.290 0 U 0.000e+000 0.00e+000 - 0 127 128 510 0 # CD-1 R438 117 8.372 123.402 53.040 0 U 0.000e+000 0.00e+000 - 0 127 128 229 0 # CA-1 R438 118 8.372 123.402 24.027 0 U 0.000e+000 0.00e+000 - 0 127 128 511 0 # CG-1 R438 119 8.312 119.310 17.438 0 U 0.000e+000 0.00e+000 - 0 59 60 532 0 # CG2-1 S454 120 8.312 119.310 59.588 0 U 0.000e+000 0.00e+000 - 0 59 60 188 0 # CA-1 S454 121 8.312 119.310 17.913 0 U 0.000e+000 0.00e+000 - 0 59 60 531 0 # CG1-1 S454 122 8.312 119.310 29.476 0 U 0.000e+000 0.00e+000 - 0 59 60 370 0 # CB-1 S454 123 8.275 108.981 35.520 0 U 0.000e+000 0.00e+000 - 0 3 4 323 0 # CB-1 G433 124 8.275 108.981 50.181 0 U 0.000e+000 0.00e+000 - 0 3 4 151 0 # CA-1 G433 125 8.361 121.801 47.471 0 U 0.000e+000 0.00e+000 - 0 95 96 548 0 # CD-1 R436 126 8.361 121.801 24.264 0 U 0.000e+000 0.00e+000 - 0 95 96 547 0 # CG-1 R436 127 8.361 121.801 29.129 0 U 0.000e+000 0.00e+000 - 0 95 96 408 0 # CB-1 R436 128 8.361 121.801 60.088 0 U 0.000e+000 0.00e+000 - 0 95 96 210 0 # CA-1 R436 129 8.329 117.138 53.040 0 U 0.000e+000 0.00e+000 - 0 37 38 171 0 # CA-1 S393 130 8.329 117.138 29.012 0 U 0.000e+000 0.00e+000 - 0 37 38 483 0 # CG-1 S393 131 8.329 117.138 29.252 0 U 0.000e+000 0.00e+000 - 0 37 38 347 0 # CB-1 S393 132 8.071 119.453 42.107 0 U 0.000e+000 0.00e+000 - 0 61 62 189 0 # CA-1 K386 133 8.345 110.920 60.809 0 U 0.000e+000 0.00e+000 - 0 11 12 321 0 # CB-1 G431 134 8.345 110.920 55.370 0 U 0.000e+000 0.00e+000 - 0 11 12 156 0 # CA-1 G431 135 8.346 122.541 52.374 0 U 0.000e+000 0.00e+000 - 0 101 102 212 0 # CA-1 E384 136 8.346 122.541 29.252 0 U 0.000e+000 0.00e+000 - 0 101 102 472 0 # CB-1 E384 137 7.810 126.855 27.096 0 U 0.000e+000 0.00e+000 - 0 147 148 458 0 # CB-1 I427 138 7.810 126.855 33.286 0 U 0.000e+000 0.00e+000 - 0 147 148 556 0 # CG-1 I427 139 7.810 126.855 53.686 0 U 0.000e+000 0.00e+000 - 0 147 148 149 0 # CA-1 I427 140 8.012 121.337 35.818 0 U 0.000e+000 0.00e+000 - 0 83 84 400 0 # CB-1 I421 141 8.012 121.337 50.154 0 U 0.000e+000 0.00e+000 - 0 83 84 200 0 # CA-1 I421 142 8.310 125.492 55.426 0 U 0.000e+000 0.00e+000 - 0 137 138 235 0 # CA-1 A390 143 8.310 125.492 60.963 0 U 0.000e+000 0.00e+000 - 0 137 138 448 0 # CB-1 A390 144 8.156 116.993 29.625 0 U 0.000e+000 0.00e+000 - 0 35 36 345 0 # CB-1 S389 145 8.156 116.993 52.374 0 U 0.000e+000 0.00e+000 - 0 35 36 170 0 # CA-1 S389 146 8.067 114.863 19.991 0 U 0.000e+000 0.00e+000 - 0 23 24 523 0 # CD2-1 T444 147 8.067 114.863 23.671 0 U 0.000e+000 0.00e+000 - 0 23 24 521 0 # CG-1 T444 148 8.067 114.863 38.877 0 U 0.000e+000 0.00e+000 - 0 23 24 333 0 # CB-1 T444 149 8.067 114.863 52.374 0 U 0.000e+000 0.00e+000 - 0 23 24 161 0 # CA-1 T444 150 8.067 114.863 22.009 0 U 0.000e+000 0.00e+000 - 0 23 24 522 0 # CD1-1 T444 151 8.300 123.050 53.015 0 U 0.000e+000 0.00e+000 - 0 121 122 227 0 # CA-1 R437 152 8.300 123.050 27.838 0 U 0.000e+000 0.00e+000 - 0 121 122 435 0 # CB-1 R437 153 8.300 123.050 24.027 0 U 0.000e+000 0.00e+000 - 0 121 122 508 0 # CG-1 R437 154 8.300 123.050 40.290 0 U 0.000e+000 0.00e+000 - 0 121 122 509 0 # CD-1 R437 155 7.763 117.552 35.669 0 U 0.000e+000 0.00e+000 - 0 55 56 367 0 # CB-1 S406 156 7.763 117.552 55.176 0 U 0.000e+000 0.00e+000 - 0 55 56 186 0 # CA-1 S406 157 8.290 120.543 14.352 0 U 0.000e+000 0.00e+000 - 0 71 72 506 0 # CG2-1 S430 158 8.290 120.543 9.188 0 U 0.000e+000 0.00e+000 - 0 71 72 507 0 # CD1-1 S430 159 8.290 120.543 57.812 0 U 0.000e+000 0.00e+000 - 0 71 72 194 0 # CA-1 S430 160 8.290 120.543 35.296 0 U 0.000e+000 0.00e+000 - 0 71 72 380 0 # CB-1 S430 161 8.290 120.543 23.967 0 U 0.000e+000 0.00e+000 - 0 71 72 505 0 # CG1-1 S430 162 8.167 110.164 36.341 0 U 0.000e+000 0.00e+000 - 0 7 8 325 0 # CB-1 G419 163 8.167 110.164 55.010 0 U 0.000e+000 0.00e+000 - 0 7 8 153 0 # CA-1 G419 164 8.249 122.350 60.325 0 U 0.000e+000 0.00e+000 - 0 105 106 561 0 # CB-1 S455 165 8.249 122.350 55.165 0 U 0.000e+000 0.00e+000 - 0 105 106 560 0 # CA-1 S455 166 8.013 124.343 54.926 0 U 0.000e+000 0.00e+000 - 0 133 134 233 0 # CA-1 K407 167 8.013 124.343 60.814 0 U 0.000e+000 0.00e+000 - 0 133 134 444 0 # CB-1 K407 168 8.298 121.315 47.768 0 U 0.000e+000 0.00e+000 - 0 77 78 554 0 # CD-1 E426 169 8.298 121.315 29.252 0 U 0.000e+000 0.00e+000 - 0 77 78 385 0 # CB-1 E426 170 8.298 121.315 24.086 0 U 0.000e+000 0.00e+000 - 0 77 78 555 0 # CG-1 E426 171 8.298 121.315 60.115 0 U 0.000e+000 0.00e+000 - 0 77 78 197 0 # CA-1 E426 172 8.351 122.280 27.707 0 U 0.000e+000 0.00e+000 - 0 99 100 557 0 # CG-1 M388 173 8.351 122.280 29.131 0 U 0.000e+000 0.00e+000 - 0 99 100 412 0 # CB-1 M388 174 8.351 122.280 53.437 0 U 0.000e+000 0.00e+000 - 0 99 100 213 0 # CA-1 M388 175 8.351 122.280 47.412 0 U 0.000e+000 0.00e+000 - 0 99 100 558 0 # CD-1 M388 176 8.257 126.275 66.932 0 U 0.000e+000 0.00e+000 - 0 145 146 456 0 # CB-1 A404 177 8.257 126.275 59.116 0 U 0.000e+000 0.00e+000 - 0 145 146 239 0 # CA-1 A404 178 8.257 126.275 18.388 0 U 0.000e+000 0.00e+000 - 0 145 146 494 0 # CG2-1 A404 179 8.158 118.669 55.315 0 U 0.000e+000 0.00e+000 - 0 271 272 273 0 # CA-1 S459 180 8.158 118.669 60.664 0 U 0.000e+000 0.00e+000 - 0 271 272 469 0 # CB-1 S459 181 7.847 115.977 66.634 0 U 0.000e+000 0.00e+000 - 0 31 32 466 0 # CB-1 T403 182 7.847 115.977 59.755 0 U 0.000e+000 0.00e+000 - 0 31 32 166 0 # CA-1 T403 183 7.847 115.977 18.388 0 U 0.000e+000 0.00e+000 - 0 31 32 495 0 # CG2-1 T403 184 8.297 111.380 59.144 0 U 0.000e+000 0.00e+000 - 0 15 16 157 0 # CA-1 G447 185 8.297 111.380 18.447 0 U 0.000e+000 0.00e+000 - 0 15 16 526 0 # CG2-1 G447 186 8.297 111.380 66.634 0 U 0.000e+000 0.00e+000 - 0 15 16 326 0 # CB-1 G447 187 7.971 121.522 35.371 0 U 0.000e+000 0.00e+000 - 0 85 86 398 0 # CB-1 E396 188 7.971 121.522 25.392 0 U 0.000e+000 0.00e+000 - 0 85 86 485 0 # CG1-1 E396 189 7.971 121.522 9.841 0 U 0.000e+000 0.00e+000 - 0 85 86 486 0 # CD1-1 E396 190 7.971 121.522 14.233 0 U 0.000e+000 0.00e+000 - 0 85 86 487 0 # CG2-1 E396 191 7.971 121.522 60.365 0 U 0.000e+000 0.00e+000 - 0 85 86 201 0 # CA-1 E396 192 8.174 122.644 53.168 0 U 0.000e+000 0.00e+000 - 0 111 112 217 0 # CA-1 R456 193 8.174 122.644 60.686 0 U 0.000e+000 0.00e+000 - 0 111 112 421 0 # CB-1 R456 194 8.041 125.453 25.036 0 U 0.000e+000 0.00e+000 - 0 139 140 491 0 # CG1-1 A400 195 8.041 125.453 59.949 0 U 0.000e+000 0.00e+000 - 0 139 140 236 0 # CA-1 A400 196 8.041 125.453 35.296 0 U 0.000e+000 0.00e+000 - 0 139 140 450 0 # CB-1 A400 197 8.041 125.453 14.055 0 U 0.000e+000 0.00e+000 - 0 139 140 492 0 # CG2-1 A400 198 8.041 125.453 10.138 0 U 0.000e+000 0.00e+000 - 0 139 140 493 0 # CD1-1 A400 199 8.203 114.174 60.310 0 U 0.000e+000 0.00e+000 - 0 21 22 160 0 # CA-1 T471 200 8.203 114.174 46.819 0 U 0.000e+000 0.00e+000 - 0 21 22 587 0 # CD-1 T471 201 8.203 114.174 29.103 0 U 0.000e+000 0.00e+000 - 0 21 22 331 0 # CB-1 T471 202 8.203 114.174 24.027 0 U 0.000e+000 0.00e+000 - 0 21 22 586 0 # CG-1 T471 203 8.167 118.713 24.086 0 U 0.000e+000 0.00e+000 - 0 49 50 542 0 # CG1-1 T466 204 8.167 118.713 9.722 0 U 0.000e+000 0.00e+000 - 0 49 50 544 0 # CD1-1 T466 205 8.167 118.713 35.445 0 U 0.000e+000 0.00e+000 - 0 49 50 359 0 # CB-1 T466 206 8.167 118.713 58.090 0 U 0.000e+000 0.00e+000 - 0 49 50 180 0 # CA-1 T466 207 8.167 118.713 14.293 0 U 0.000e+000 0.00e+000 - 0 49 50 543 0 # CG2-1 T466 208 8.065 116.127 66.708 0 U 0.000e+000 0.00e+000 - 0 27 28 465 0 # CB-1 T467 209 8.065 116.127 58.534 0 U 0.000e+000 0.00e+000 - 0 27 28 168 0 # CA-1 T467 210 8.065 116.127 18.329 0 U 0.000e+000 0.00e+000 - 0 27 28 545 0 # CG2-1 T467 211 8.260 126.246 18.566 0 U 0.000e+000 0.00e+000 - 0 459 460 552 0 # CG1-1 I429 212 8.260 126.246 29.625 0 U 0.000e+000 0.00e+000 - 0 459 460 463 0 # CB-1 I429 213 8.260 126.246 59.015 0 U 0.000e+000 0.00e+000 - 0 459 460 464 0 # CA-1 I429 214 8.260 126.246 17.854 0 U 0.000e+000 0.00e+000 - 0 459 460 553 0 # CG2-1 I429 215 7.853 121.188 40.290 0 U 0.000e+000 0.00e+000 - 0 87 88 490 0 # CD-1 I399 216 7.853 121.188 24.145 0 U 0.000e+000 0.00e+000 - 0 87 88 489 0 # CG-1 I399 217 7.853 121.188 27.088 0 U 0.000e+000 0.00e+000 - 0 87 88 394 0 # CB-1 I399 218 7.853 121.188 54.815 0 U 0.000e+000 0.00e+000 - 0 87 88 202 0 # CA-1 I399 219 8.179 122.867 35.594 0 U 0.000e+000 0.00e+000 - 0 113 114 423 0 # CB-1 Q441 220 8.179 122.867 58.811 0 U 0.000e+000 0.00e+000 - 0 113 114 219 0 # CA-1 Q441 221 8.179 122.867 24.383 0 U 0.000e+000 0.00e+000 - 0 113 114 514 0 # CG1-1 Q441 222 8.179 122.867 10.019 0 U 0.000e+000 0.00e+000 - 0 113 114 516 0 # CD1-1 Q441 223 8.179 122.867 14.411 0 U 0.000e+000 0.00e+000 - 0 113 114 515 0 # CG2-1 Q441 224 8.057 114.904 49.599 0 U 0.000e+000 0.00e+000 - 0 162 163 164 0 # CA-1 S417 225 8.057 114.904 16.120 0 U 0.000e+000 0.00e+000 - 0 162 163 335 0 # CB-1 S417 226 7.929 120.185 42.384 0 U 0.000e+000 0.00e+000 - 0 67 68 192 0 # CA-1 Q434 227 7.893 112.847 42.384 0 U 0.000e+000 0.00e+000 - 0 19 20 159 0 # CA-1 T448 228 8.389 122.342 53.178 0 U 0.000e+000 0.00e+000 - 0 97 98 211 0 # CA-1 M464 229 8.389 122.342 23.849 0 U 0.000e+000 0.00e+000 - 0 97 98 539 0 # CG-1 M464 230 8.389 122.342 40.290 0 U 0.000e+000 0.00e+000 - 0 97 98 540 0 # CD-1 M464 231 8.389 122.342 27.611 0 U 0.000e+000 0.00e+000 - 0 97 98 475 0 # CB-1 M464 232 8.190 124.799 29.625 0 U 0.000e+000 0.00e+000 - 0 131 132 442 0 # CB-1 R463 233 8.190 124.799 17.973 0 U 0.000e+000 0.00e+000 - 0 131 132 537 0 # CG1-1 R463 234 8.190 124.799 59.338 0 U 0.000e+000 0.00e+000 - 0 131 132 232 0 # CA-1 R463 235 8.190 124.799 17.438 0 U 0.000e+000 0.00e+000 - 0 131 132 538 0 # CG2-1 R463 236 7.745 120.376 26.417 0 U 0.000e+000 0.00e+000 - 0 69 70 378 0 # CB-1 I395 237 7.745 120.376 33.048 0 U 0.000e+000 0.00e+000 - 0 69 70 484 0 # CG-1 I395 238 7.745 120.376 55.259 0 U 0.000e+000 0.00e+000 - 0 69 70 193 0 # CA-1 I395 239 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 174 0 # CA-1 S458 240 8.237 117.956 60.590 0 U 0.000e+000 0.00e+000 - 0 43 44 467 0 # CB-1 S458 241 8.144 122.294 55.037 0 U 0.000e+000 0.00e+000 - 0 103 104 216 0 # CA-1 I440 242 8.144 122.294 60.963 0 U 0.000e+000 0.00e+000 - 0 103 104 419 0 # CB-1 I440 243 8.194 117.833 66.708 0 U 0.000e+000 0.00e+000 - 0 41 42 355 0 # CB-1 S468 244 8.194 117.833 58.725 0 U 0.000e+000 0.00e+000 - 0 41 42 173 0 # CA-1 S468 245 8.194 117.833 18.091 0 U 0.000e+000 0.00e+000 - 0 41 42 546 0 # CG2-1 S468 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . Hz . . . . . . 51895 6 2 . . C 13 C . . . Hz . . . . . . 51895 6 3 . . N 15 N . . . Hz . . . . . . 51895 6 stop_ save_