data_27704 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27704 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the Myc bHLH-LZ domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-24 _Entry.Accession_date 2018-11-24 _Entry.Last_release_date 2018-11-26 _Entry.Original_release_date 2018-11-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 Stanislava Panova . V. . . 27704 2 Matthew Cliff . J. . . 27704 3 Pavel Macek . . . . 27704 4 Martin Blackledge . . . . 27704 5 Malene Jensen . Ringkjobing . . 27704 6 'J. Willem' Nissink . M. . . 27704 7 Kevin Embrey . J. . . 27704 8 Rick Davies . . . . 27704 9 Jonathan Waltho . P. . . 27704 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27704 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Waltho Group; Manchester Institute of Biotechnology' . 27704 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27704 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 121 27704 '15N chemical shifts' 46 27704 '1H chemical shifts' 46 27704 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-10-02 2018-11-24 update BMRB 'update entry citation' 27704 1 . . 2019-08-15 2018-11-24 original author 'original release' 27704 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27701 'bHLHZip domain of Myc (in presence of 3.2 M GdmCl)' 27704 BMRB 27702 'bHLHZip domain of Myc (in presence of 2.4 M GdmCl)' 27704 BMRB 27703 'bHLHZip domain of Myc (in precence of 1.6 M GdmCl)' 27704 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27704 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31402220 _Citation.Full_citation . _Citation.Title ; Mapping Hidden Residual Structure within the Myc bHLH-LZ Domain Using Chemical Denaturant Titration ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 27 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 1537 _Citation.Page_last 1546 _Citation.Year 2019 _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 Stanislava Panova . V. . . 27704 1 2 Matthew Cliff . J. . . 27704 1 3 Pavel Macek . . . . 27704 1 4 Martin Blackledge . . . . 27704 1 5 Malene Jensen . Ringkjobing . . 27704 1 6 'J. Willem' Nissink . M. . . 27704 1 7 Kevin Embrey . J. . . 27704 1 8 Rick Davies . . . . 27704 1 9 Jonathan Waltho . P. . . 27704 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 27704 1 'disordered protein' 27704 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27704 _Assembly.ID 1 _Assembly.Name 'bHLHZip domain of Myc' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'bHLHZip domain of Myc' 1 $bHLHZip_domain_of_Myc A . yes denatured no no . . . 27704 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bHLHZip_domain_of_Myc _Entity.Sf_category entity _Entity.Sf_framecode bHLHZip_domain_of_Myc _Entity.Entry_ID 27704 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name bHLHZip_domain_of_Myc _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 ; GSNVKRRTHNVLERQRRNEL KRSFFALRDQIPELENNEKA PKVVILKKATAYILSVQAEE QKLISEEDLLRKRREQLKHK LEQLRNS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'bHLHZip domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 351 GLY . 27704 1 2 352 SER . 27704 1 3 353 ASN . 27704 1 4 354 VAL . 27704 1 5 355 LYS . 27704 1 6 356 ARG . 27704 1 7 357 ARG . 27704 1 8 358 THR . 27704 1 9 359 HIS . 27704 1 10 360 ASN . 27704 1 11 361 VAL . 27704 1 12 362 LEU . 27704 1 13 363 GLU . 27704 1 14 364 ARG . 27704 1 15 365 GLN . 27704 1 16 366 ARG . 27704 1 17 367 ARG . 27704 1 18 368 ASN . 27704 1 19 369 GLU . 27704 1 20 370 LEU . 27704 1 21 371 LYS . 27704 1 22 372 ARG . 27704 1 23 373 SER . 27704 1 24 374 PHE . 27704 1 25 375 PHE . 27704 1 26 376 ALA . 27704 1 27 377 LEU . 27704 1 28 378 ARG . 27704 1 29 379 ASP . 27704 1 30 380 GLN . 27704 1 31 381 ILE . 27704 1 32 382 PRO . 27704 1 33 383 GLU . 27704 1 34 384 LEU . 27704 1 35 385 GLU . 27704 1 36 386 ASN . 27704 1 37 387 ASN . 27704 1 38 388 GLU . 27704 1 39 389 LYS . 27704 1 40 390 ALA . 27704 1 41 391 PRO . 27704 1 42 392 LYS . 27704 1 43 393 VAL . 27704 1 44 394 VAL . 27704 1 45 395 ILE . 27704 1 46 396 LEU . 27704 1 47 397 LYS . 27704 1 48 398 LYS . 27704 1 49 399 ALA . 27704 1 50 400 THR . 27704 1 51 401 ALA . 27704 1 52 402 TYR . 27704 1 53 403 ILE . 27704 1 54 404 LEU . 27704 1 55 405 SER . 27704 1 56 406 VAL . 27704 1 57 407 GLN . 27704 1 58 408 ALA . 27704 1 59 409 GLU . 27704 1 60 410 GLU . 27704 1 61 411 GLN . 27704 1 62 412 LYS . 27704 1 63 413 LEU . 27704 1 64 414 ILE . 27704 1 65 415 SER . 27704 1 66 416 GLU . 27704 1 67 417 GLU . 27704 1 68 418 ASP . 27704 1 69 419 LEU . 27704 1 70 420 LEU . 27704 1 71 421 ARG . 27704 1 72 422 LYS . 27704 1 73 423 ARG . 27704 1 74 424 ARG . 27704 1 75 425 GLU . 27704 1 76 426 GLN . 27704 1 77 427 LEU . 27704 1 78 428 LYS . 27704 1 79 429 HIS . 27704 1 80 430 LYS . 27704 1 81 431 LEU . 27704 1 82 432 GLU . 27704 1 83 433 GLN . 27704 1 84 434 LEU . 27704 1 85 435 ARG . 27704 1 86 436 ASN . 27704 1 87 437 SER . 27704 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 27704 1 . SER 2 2 27704 1 . ASN 3 3 27704 1 . VAL 4 4 27704 1 . LYS 5 5 27704 1 . ARG 6 6 27704 1 . ARG 7 7 27704 1 . THR 8 8 27704 1 . HIS 9 9 27704 1 . ASN 10 10 27704 1 . VAL 11 11 27704 1 . LEU 12 12 27704 1 . GLU 13 13 27704 1 . ARG 14 14 27704 1 . GLN 15 15 27704 1 . ARG 16 16 27704 1 . ARG 17 17 27704 1 . ASN 18 18 27704 1 . GLU 19 19 27704 1 . LEU 20 20 27704 1 . LYS 21 21 27704 1 . ARG 22 22 27704 1 . SER 23 23 27704 1 . PHE 24 24 27704 1 . PHE 25 25 27704 1 . ALA 26 26 27704 1 . LEU 27 27 27704 1 . ARG 28 28 27704 1 . ASP 29 29 27704 1 . GLN 30 30 27704 1 . ILE 31 31 27704 1 . PRO 32 32 27704 1 . GLU 33 33 27704 1 . LEU 34 34 27704 1 . GLU 35 35 27704 1 . ASN 36 36 27704 1 . ASN 37 37 27704 1 . GLU 38 38 27704 1 . LYS 39 39 27704 1 . ALA 40 40 27704 1 . PRO 41 41 27704 1 . LYS 42 42 27704 1 . VAL 43 43 27704 1 . VAL 44 44 27704 1 . ILE 45 45 27704 1 . LEU 46 46 27704 1 . LYS 47 47 27704 1 . LYS 48 48 27704 1 . ALA 49 49 27704 1 . THR 50 50 27704 1 . ALA 51 51 27704 1 . TYR 52 52 27704 1 . ILE 53 53 27704 1 . LEU 54 54 27704 1 . SER 55 55 27704 1 . VAL 56 56 27704 1 . GLN 57 57 27704 1 . ALA 58 58 27704 1 . GLU 59 59 27704 1 . GLU 60 60 27704 1 . GLN 61 61 27704 1 . LYS 62 62 27704 1 . LEU 63 63 27704 1 . ILE 64 64 27704 1 . SER 65 65 27704 1 . GLU 66 66 27704 1 . GLU 67 67 27704 1 . ASP 68 68 27704 1 . LEU 69 69 27704 1 . LEU 70 70 27704 1 . ARG 71 71 27704 1 . LYS 72 72 27704 1 . ARG 73 73 27704 1 . ARG 74 74 27704 1 . GLU 75 75 27704 1 . GLN 76 76 27704 1 . LEU 77 77 27704 1 . LYS 78 78 27704 1 . HIS 79 79 27704 1 . LYS 80 80 27704 1 . LEU 81 81 27704 1 . GLU 82 82 27704 1 . GLN 83 83 27704 1 . LEU 84 84 27704 1 . ARG 85 85 27704 1 . ASN 86 86 27704 1 . SER 87 87 27704 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27704 _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 $bHLHZip_domain_of_Myc . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27704 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27704 _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 $bHLHZip_domain_of_Myc . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET . . . 27704 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27704 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'bHLHZip domain of Myc' '[U-13C; U-15N]' . . 1 $bHLHZip_domain_of_Myc . . 1 . . mM 0.1 . . . 27704 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 27704 1 3 TSP 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 27704 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 27704 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.028 0.002 M 27704 1 pH 6.5 0.1 pH 27704 1 pressure 1 . atm 27704 1 temperature 278 . K 27704 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27704 _Software.ID 1 _Software.Type . _Software.Name CCPNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27704 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27704 1 . 'data analysis' 27704 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27704 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27704 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27704 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27704 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27704 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27704 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27704 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27704 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27704 1 6 (H)N(CA)NNH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27704 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27704 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 27704 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal indirect 1 . . . . . 27704 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 27704 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27704 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 27704 1 2 '3D HNCO' . . . 27704 1 4 '3D HNCACB' . . . 27704 1 5 '3D CBCA(CO)NH' . . . 27704 1 6 (H)N(CA)NNH . . . 27704 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 $CCPNMR . . 27704 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 SER H H 1 8.843 0.003 . 1 . . . . . 352 S H . 27704 1 2 . 1 1 2 2 SER C C 13 174.60265 0.6 . 1 . . . . . 352 S C . 27704 1 3 . 1 1 2 2 SER CA C 13 58.533 0.6 . 1 . . . . . 352 S CA . 27704 1 4 . 1 1 2 2 SER CB C 13 64.074 0.6 . 1 . . . . . 352 S CB . 27704 1 5 . 1 1 2 2 SER N N 15 115.681 0.13 . 1 . . . . . 352 S N . 27704 1 6 . 1 1 3 3 ASN H H 1 8.875 0.006 . 1 . . . . . 353 N H . 27704 1 7 . 1 1 3 3 ASN C C 13 175.44689 0.6 . 1 . . . . . 353 N C . 27704 1 8 . 1 1 3 3 ASN CA C 13 53.511 0.6 . 1 . . . . . 353 N CA . 27704 1 9 . 1 1 3 3 ASN CB C 13 38.718 0.6 . 1 . . . . . 353 N CB . 27704 1 10 . 1 1 3 3 ASN N N 15 121.815 0.09 . 1 . . . . . 353 N N . 27704 1 11 . 1 1 4 4 VAL H H 1 8.273 0.006 . 1 . . . . . 354 V H . 27704 1 12 . 1 1 4 4 VAL C C 13 176.43667 0.6 . 1 . . . . . 354 V C . 27704 1 13 . 1 1 4 4 VAL CA C 13 62.975 0.6 . 1 . . . . . 354 V CA . 27704 1 14 . 1 1 4 4 VAL CB C 13 32.64 0.6 . 1 . . . . . 354 V CB . 27704 1 15 . 1 1 4 4 VAL N N 15 121.307 0.05 . 1 . . . . . 354 V N . 27704 1 16 . 1 1 5 5 LYS H H 1 8.589 0.006 . 1 . . . . . 355 K H . 27704 1 17 . 1 1 5 5 LYS C C 13 176.75382 0.6 . 1 . . . . . 355 K C . 27704 1 18 . 1 1 5 5 LYS CA C 13 56.533 0.6 . 1 . . . . . 355 K CA . 27704 1 19 . 1 1 5 5 LYS CB C 13 32.909 0.6 . 1 . . . . . 355 K CB . 27704 1 20 . 1 1 5 5 LYS N N 15 126.201 0.1 . 1 . . . . . 355 K N . 27704 1 21 . 1 1 6 6 ARG H H 1 8.576 0.007 . 1 . . . . . 356 R H . 27704 1 22 . 1 1 6 6 ARG C C 13 176.56475 0.6 . 1 . . . . . 356 R C . 27704 1 23 . 1 1 6 6 ARG CA C 13 56.391 0.6 . 1 . . . . . 356 R CA . 27704 1 24 . 1 1 6 6 ARG CB C 13 30.949 0.6 . 1 . . . . . 356 R CB . 27704 1 25 . 1 1 6 6 ARG N N 15 123.701 0.13 . 1 . . . . . 356 R N . 27704 1 26 . 1 1 7 7 ARG H H 1 8.729 0.004 . 1 . . . . . 357 R H . 27704 1 27 . 1 1 7 7 ARG C C 13 176.76638 0.6 . 1 . . . . . 357 R C . 27704 1 28 . 1 1 7 7 ARG CA C 13 56.466 0.6 . 1 . . . . . 357 R CA . 27704 1 29 . 1 1 7 7 ARG CB C 13 30.974 0.6 . 1 . . . . . 357 R CB . 27704 1 30 . 1 1 7 7 ARG N N 15 123.68 0.08 . 1 . . . . . 357 R N . 27704 1 31 . 1 1 8 8 THR H H 1 8.464 0.005 . 1 . . . . . 358 T H . 27704 1 32 . 1 1 8 8 THR C C 13 174.58648 0.6 . 1 . . . . . 358 T C . 27704 1 33 . 1 1 8 8 THR CA C 13 62.14 0.6 . 1 . . . . . 358 T CA . 27704 1 34 . 1 1 8 8 THR CB C 13 70.021 0.6 . 1 . . . . . 358 T CB . 27704 1 35 . 1 1 8 8 THR N N 15 116.177 0.05 . 1 . . . . . 358 T N . 27704 1 36 . 1 1 9 9 HIS H H 1 8.671 0.053 . 1 . . . . . 359 H H . 27704 1 37 . 1 1 9 9 HIS C C 13 175.17641 0.6 . 1 . . . . . 359 H C . 27704 1 38 . 1 1 9 9 HIS CA C 13 56.472 0.6 . 1 . . . . . 359 H CA . 27704 1 39 . 1 1 9 9 HIS CB C 13 30.678 0.6 . 1 . . . . . 359 H CB . 27704 1 40 . 1 1 9 9 HIS N N 15 121.994 0.31 . 1 . . . . . 359 H N . 27704 1 41 . 1 1 10 10 ASN H H 1 8.754 0.029 . 1 . . . . . 360 N H . 27704 1 42 . 1 1 10 10 ASN C C 13 175.90861 0.6 . 1 . . . . . 360 N C . 27704 1 43 . 1 1 10 10 ASN CA C 13 53.648 0.6 . 1 . . . . . 360 N CA . 27704 1 44 . 1 1 10 10 ASN CB C 13 38.794 0.6 . 1 . . . . . 360 N CB . 27704 1 45 . 1 1 10 10 ASN N N 15 121.108 0.15 . 1 . . . . . 360 N N . 27704 1 46 . 1 1 11 11 VAL H H 1 8.386 0.007 . 1 . . . . . 361 V H . 27704 1 47 . 1 1 11 11 VAL C C 13 177.17739 0.6 . 1 . . . . . 361 V C . 27704 1 48 . 1 1 11 11 VAL CA C 13 64.545 0.6 . 1 . . . . . 361 V CA . 27704 1 49 . 1 1 11 11 VAL CB C 13 32.44 0.6 . 1 . . . . . 361 V CB . 27704 1 50 . 1 1 11 11 VAL N N 15 121.729 0.08 . 1 . . . . . 361 V N . 27704 1 51 . 1 1 12 12 LEU H H 1 8.343 0.009 . 1 . . . . . 362 L H . 27704 1 52 . 1 1 12 12 LEU C C 13 178.66324 0.6 . 1 . . . . . 362 L C . 27704 1 53 . 1 1 12 12 LEU CA C 13 56.58 0.6 . 1 . . . . . 362 L CA . 27704 1 54 . 1 1 12 12 LEU CB C 13 41.933 0.6 . 1 . . . . . 362 L CB . 27704 1 55 . 1 1 12 12 LEU N N 15 124.039 0.23 . 1 . . . . . 362 L N . 27704 1 56 . 1 1 13 13 GLU H H 1 8.371 0.003 . 1 . . . . . 363 E H . 27704 1 57 . 1 1 13 13 GLU C C 13 177.86016 0.6 . 1 . . . . . 363 E C . 27704 1 58 . 1 1 13 13 GLU CA C 13 57.793 0.6 . 1 . . . . . 363 E CA . 27704 1 59 . 1 1 13 13 GLU CB C 13 29.821 0.6 . 1 . . . . . 363 E CB . 27704 1 60 . 1 1 13 13 GLU N N 15 121.543 0.17 . 1 . . . . . 363 E N . 27704 1 61 . 1 1 14 14 ARG H H 1 8.354 0.012 . 1 . . . . . 364 R H . 27704 1 62 . 1 1 14 14 ARG C C 13 177.61246 0.6 . 1 . . . . . 364 R C . 27704 1 63 . 1 1 14 14 ARG CA C 13 57.534 0.6 . 1 . . . . . 364 R CA . 27704 1 64 . 1 1 14 14 ARG CB C 13 30.441 0.6 . 1 . . . . . 364 R CB . 27704 1 65 . 1 1 14 14 ARG N N 15 121.448 0.17 . 1 . . . . . 364 R N . 27704 1 66 . 1 1 15 15 GLN H H 1 8.399 0.006 . 1 . . . . . 365 Q H . 27704 1 67 . 1 1 15 15 GLN C C 13 177.48099 0.6 . 1 . . . . . 365 Q C . 27704 1 68 . 1 1 15 15 GLN CA C 13 57.574 0.6 . 1 . . . . . 365 Q CA . 27704 1 69 . 1 1 15 15 GLN CB C 13 29.007 0.6 . 1 . . . . . 365 Q CB . 27704 1 70 . 1 1 15 15 GLN N N 15 120.616 0.18 . 1 . . . . . 365 Q N . 27704 1 71 . 1 1 16 16 ARG H H 1 8.435 0.007 . 1 . . . . . 366 R H . 27704 1 72 . 1 1 16 16 ARG C C 13 177.91643 0.6 . 1 . . . . . 366 R C . 27704 1 73 . 1 1 16 16 ARG CA C 13 57.751 0.6 . 1 . . . . . 366 R CA . 27704 1 74 . 1 1 16 16 ARG CB C 13 30.595 0.6 . 1 . . . . . 366 R CB . 27704 1 75 . 1 1 16 16 ARG N N 15 121.957 0.19 . 1 . . . . . 366 R N . 27704 1 76 . 1 1 17 17 ARG H H 1 8.455 0.004 . 1 . . . . . 367 R H . 27704 1 77 . 1 1 17 17 ARG C C 13 177.70453 0.6 . 1 . . . . . 367 R C . 27704 1 78 . 1 1 17 17 ARG CA C 13 57.805 0.6 . 1 . . . . . 367 R CA . 27704 1 79 . 1 1 17 17 ARG CB C 13 30.463 0.6 . 1 . . . . . 367 R CB . 27704 1 80 . 1 1 17 17 ARG N N 15 121.175 0.2 . 1 . . . . . 367 R N . 27704 1 81 . 1 1 18 18 ASN H H 1 8.535 0.003 . 1 . . . . . 368 N H . 27704 1 82 . 1 1 18 18 ASN C C 13 176.55993 0.6 . 1 . . . . . 368 N C . 27704 1 83 . 1 1 18 18 ASN CA C 13 54.412 0.6 . 1 . . . . . 368 N CA . 27704 1 84 . 1 1 18 18 ASN CB C 13 38.541 0.6 . 1 . . . . . 368 N CB . 27704 1 85 . 1 1 18 18 ASN N N 15 119.475 0.15 . 1 . . . . . 368 N N . 27704 1 86 . 1 1 19 19 GLU H H 1 8.412 0.002 . 1 . . . . . 369 E H . 27704 1 87 . 1 1 19 19 GLU C C 13 177.65002 0.6 . 1 . . . . . 369 E C . 27704 1 88 . 1 1 19 19 GLU CA C 13 57.762 0.6 . 1 . . . . . 369 E CA . 27704 1 89 . 1 1 19 19 GLU CB C 13 29.961 0.6 . 1 . . . . . 369 E CB . 27704 1 90 . 1 1 19 19 GLU N N 15 121.449 0.16 . 1 . . . . . 369 E N . 27704 1 91 . 1 1 20 20 LEU H H 1 8.208 0.012 . 1 . . . . . 370 L H . 27704 1 92 . 1 1 20 20 LEU C C 13 178.39113 0.6 . 1 . . . . . 370 L C . 27704 1 93 . 1 1 20 20 LEU CA C 13 56.447 0.6 . 1 . . . . . 370 L CA . 27704 1 94 . 1 1 20 20 LEU CB C 13 42.175 0.6 . 1 . . . . . 370 L CB . 27704 1 95 . 1 1 20 20 LEU N N 15 122.231 0.18 . 1 . . . . . 370 L N . 27704 1 96 . 1 1 21 21 LYS H H 1 8.202 0.012 . 1 . . . . . 371 K H . 27704 1 97 . 1 1 21 21 LYS C C 13 177.31837 0.6 . 1 . . . . . 371 K C . 27704 1 98 . 1 1 21 21 LYS CA C 13 57.604 0.6 . 1 . . . . . 371 K CA . 27704 1 99 . 1 1 21 21 LYS CB C 13 32.651 0.6 . 1 . . . . . 371 K CB . 27704 1 100 . 1 1 21 21 LYS N N 15 121.381 0.2 . 1 . . . . . 371 K N . 27704 1 101 . 1 1 22 22 ARG H H 1 8.314 0.006 . 1 . . . . . 372 R H . 27704 1 102 . 1 1 22 22 ARG C C 13 177.22675 0.6 . 1 . . . . . 372 R C . 27704 1 103 . 1 1 22 22 ARG CA C 13 56.766 0.6 . 1 . . . . . 372 R CA . 27704 1 104 . 1 1 22 22 ARG CB C 13 30.73 0.6 . 1 . . . . . 372 R CB . 27704 1 105 . 1 1 22 22 ARG N N 15 121.502 0.16 . 1 . . . . . 372 R N . 27704 1 106 . 1 1 23 23 SER H H 1 8.379 0.004 . 1 . . . . . 373 S H . 27704 1 107 . 1 1 23 23 SER C C 13 174.70092 0.6 . 1 . . . . . 373 S C . 27704 1 108 . 1 1 23 23 SER CA C 13 59.06 0.6 . 1 . . . . . 373 S CA . 27704 1 109 . 1 1 23 23 SER CB C 13 63.78 0.6 . 1 . . . . . 373 S CB . 27704 1 110 . 1 1 23 23 SER N N 15 116.688 0.16 . 1 . . . . . 373 S N . 27704 1 111 . 1 1 24 24 PHE H H 1 8.285 0.012 . 1 . . . . . 374 F H . 27704 1 112 . 1 1 24 24 PHE C C 13 176.06906 0.6 . 1 . . . . . 374 F C . 27704 1 113 . 1 1 24 24 PHE CA C 13 59.031 0.6 . 1 . . . . . 374 F CA . 27704 1 114 . 1 1 24 24 PHE CB C 13 39.676 0.6 . 1 . . . . . 374 F CB . 27704 1 115 . 1 1 24 24 PHE N N 15 122.48 0.19 . 1 . . . . . 374 F N . 27704 1 116 . 1 1 25 25 PHE H H 1 8.197 0.001 . 1 . . . . . 375 F H . 27704 1 117 . 1 1 25 25 PHE C C 13 175.70356 0.6 . 1 . . . . . 375 F C . 27704 1 118 . 1 1 25 25 PHE CA C 13 58.252 0.6 . 1 . . . . . 375 F CA . 27704 1 119 . 1 1 25 25 PHE CB C 13 39.589 0.6 . 1 . . . . . 375 F CB . 27704 1 120 . 1 1 25 25 PHE N N 15 120.994 0.11 . 1 . . . . . 375 F N . 27704 1 121 . 1 1 26 26 ALA H H 1 8.211 0.007 . 1 . . . . . 376 A H . 27704 1 122 . 1 1 26 26 ALA C C 13 178.02266 0.6 . 1 . . . . . 376 A C . 27704 1 123 . 1 1 26 26 ALA CA C 13 53.043 0.6 . 1 . . . . . 376 A CA . 27704 1 124 . 1 1 26 26 ALA CB C 13 19.243 0.6 . 1 . . . . . 376 A CB . 27704 1 125 . 1 1 26 26 ALA N N 15 124.936 0.12 . 1 . . . . . 376 A N . 27704 1 126 . 1 1 27 27 LEU H H 1 8.2 0.004 . 1 . . . . . 377 L H . 27704 1 127 . 1 1 27 27 LEU C C 13 178.05736 0.6 . 1 . . . . . 377 L C . 27704 1 128 . 1 1 27 27 LEU CA C 13 55.727 0.6 . 1 . . . . . 377 L CA . 27704 1 129 . 1 1 27 27 LEU CB C 13 42.242 0.6 . 1 . . . . . 377 L CB . 27704 1 130 . 1 1 27 27 LEU N N 15 120.972 0.17 . 1 . . . . . 377 L N . 27704 1 131 . 1 1 28 28 ARG H H 1 8.292 0.009 . 1 . . . . . 378 R H . 27704 1 132 . 1 1 28 28 ARG C C 13 176.43802 0.6 . 1 . . . . . 378 R C . 27704 1 133 . 1 1 28 28 ARG CA C 13 56.594 0.6 . 1 . . . . . 378 R CA . 27704 1 134 . 1 1 28 28 ARG CB C 13 30.748 0.6 . 1 . . . . . 378 R CB . 27704 1 135 . 1 1 28 28 ARG N N 15 120.958 0.14 . 1 . . . . . 378 R N . 27704 1 136 . 1 1 29 29 ASP H H 1 8.373 0.006 . 1 . . . . . 379 D H . 27704 1 137 . 1 1 29 29 ASP C C 13 176.14165 0.6 . 1 . . . . . 379 D C . 27704 1 138 . 1 1 29 29 ASP CA C 13 54.893 0.6 . 1 . . . . . 379 D CA . 27704 1 139 . 1 1 29 29 ASP CB C 13 41.114 0.6 . 1 . . . . . 379 D CB . 27704 1 140 . 1 1 29 29 ASP N N 15 120.249 0.17 . 1 . . . . . 379 D N . 27704 1 141 . 1 1 30 30 GLN H H 1 8.247 0.01 . 1 . . . . . 380 Q H . 27704 1 142 . 1 1 30 30 GLN C C 13 175.8988 0.6 . 1 . . . . . 380 Q C . 27704 1 143 . 1 1 30 30 GLN CA C 13 55.745 0.6 . 1 . . . . . 380 Q CA . 27704 1 144 . 1 1 30 30 GLN CB C 13 29.602 0.6 . 1 . . . . . 380 Q CB . 27704 1 145 . 1 1 30 30 GLN N N 15 119.899 0.14 . 1 . . . . . 380 Q N . 27704 1 146 . 1 1 31 31 ILE H H 1 8.419 0.006 . 1 . . . . . 381 I H . 27704 1 147 . 1 1 31 31 ILE N N 15 124.623 0.03 . 1 . . . . . 381 I N . 27704 1 148 . 1 1 32 32 PRO C C 13 177.07646 0.6 . 1 . . . . . 382 P C . 27704 1 149 . 1 1 32 32 PRO CA C 13 63.539 0.6 . 1 . . . . . 382 P CA . 27704 1 150 . 1 1 32 32 PRO CB C 13 32.258 0.6 . 1 . . . . . 382 P CB . 27704 1 151 . 1 1 33 33 GLU H H 1 8.666 0.005 . 1 . . . . . 383 E H . 27704 1 152 . 1 1 33 33 GLU C C 13 176.83846 0.6 . 1 . . . . . 383 E C . 27704 1 153 . 1 1 33 33 GLU CA C 13 56.702 0.6 . 1 . . . . . 383 E CA . 27704 1 154 . 1 1 33 33 GLU CB C 13 30.255 0.6 . 1 . . . . . 383 E CB . 27704 1 155 . 1 1 33 33 GLU N N 15 121.543 0.13 . 1 . . . . . 383 E N . 27704 1 156 . 1 1 34 34 LEU H H 1 8.437 0.004 . 1 . . . . . 384 L H . 27704 1 157 . 1 1 34 34 LEU C C 13 177.68932 0.6 . 1 . . . . . 384 L C . 27704 1 158 . 1 1 34 34 LEU CA C 13 55.315 0.6 . 1 . . . . . 384 L CA . 27704 1 159 . 1 1 34 34 LEU CB C 13 42.464 0.6 . 1 . . . . . 384 L CB . 27704 1 160 . 1 1 34 34 LEU N N 15 123.39 0.1 . 1 . . . . . 384 L N . 27704 1 161 . 1 1 35 35 GLU H H 1 8.555 0 . 1 . . . . . 385 E H . 27704 1 162 . 1 1 35 35 GLU C C 13 176.37306 0.6 . 1 . . . . . 385 E C . 27704 1 163 . 1 1 35 35 GLU CA C 13 56.603 0.6 . 1 . . . . . 385 E CA . 27704 1 164 . 1 1 35 35 GLU CB C 13 30.379 0.6 . 1 . . . . . 385 E CB . 27704 1 165 . 1 1 35 35 GLU N N 15 121.956 0.09 . 1 . . . . . 385 E N . 27704 1 166 . 1 1 36 36 ASN H H 1 8.65 0.004 . 1 . . . . . 386 N H . 27704 1 167 . 1 1 36 36 ASN C C 13 175.26626 0.6 . 1 . . . . . 386 N C . 27704 1 168 . 1 1 36 36 ASN CA C 13 53.518 0.6 . 1 . . . . . 386 N CA . 27704 1 169 . 1 1 36 36 ASN CB C 13 38.883 0.6 . 1 . . . . . 386 N CB . 27704 1 170 . 1 1 36 36 ASN N N 15 120.158 0.09 . 1 . . . . . 386 N N . 27704 1 171 . 1 1 37 37 ASN H H 1 8.645 0.006 . 1 . . . . . 387 N H . 27704 1 172 . 1 1 37 37 ASN C C 13 175.65019 0.6 . 1 . . . . . 387 N C . 27704 1 173 . 1 1 37 37 ASN CA C 13 53.632 0.6 . 1 . . . . . 387 N CA . 27704 1 174 . 1 1 37 37 ASN CB C 13 39.024 0.6 . 1 . . . . . 387 N CB . 27704 1 175 . 1 1 37 37 ASN N N 15 119.98 0.08 . 1 . . . . . 387 N N . 27704 1 176 . 1 1 38 38 GLU H H 1 8.523 0.001 . 1 . . . . . 388 E H . 27704 1 177 . 1 1 38 38 GLU C C 13 176.73516 0.6 . 1 . . . . . 388 E C . 27704 1 178 . 1 1 38 38 GLU CA C 13 57.22 0.6 . 1 . . . . . 388 E CA . 27704 1 179 . 1 1 38 38 GLU CB C 13 30.126 0.6 . 1 . . . . . 388 E CB . 27704 1 180 . 1 1 38 38 GLU N N 15 121.292 0.11 . 1 . . . . . 388 E N . 27704 1 181 . 1 1 39 39 LYS H H 1 8.385 0.003 . 1 . . . . . 389 K H . 27704 1 182 . 1 1 39 39 LYS C C 13 176.30093 0.6 . 1 . . . . . 389 K C . 27704 1 183 . 1 1 39 39 LYS CA C 13 56.239 0.6 . 1 . . . . . 389 K CA . 27704 1 184 . 1 1 39 39 LYS CB C 13 32.998 0.6 . 1 . . . . . 389 K CB . 27704 1 185 . 1 1 39 39 LYS N N 15 121.728 0.1 . 1 . . . . . 389 K N . 27704 1 186 . 1 1 40 40 ALA H H 1 8.271 0.002 . 1 . . . . . 390 A H . 27704 1 187 . 1 1 40 40 ALA N N 15 126.118 0.09 . 1 . . . . . 390 A N . 27704 1 188 . 1 1 41 41 PRO C C 13 177.04625 0.6 . 1 . . . . . 391 P C . 27704 1 189 . 1 1 41 41 PRO CA C 13 63.055 0.6 . 1 . . . . . 391 P CA . 27704 1 190 . 1 1 41 41 PRO CB C 13 32.25 0.6 . 1 . . . . . 391 P CB . 27704 1 191 . 1 1 42 42 LYS H H 1 8.606 0.001 . 1 . . . . . 392 K H . 27704 1 192 . 1 1 42 42 LYS C C 13 176.75861 0.6 . 1 . . . . . 392 K C . 27704 1 193 . 1 1 42 42 LYS CA C 13 56.49 0.6 . 1 . . . . . 392 K CA . 27704 1 194 . 1 1 42 42 LYS CB C 13 33.036 0.6 . 1 . . . . . 392 K CB . 27704 1 195 . 1 1 42 42 LYS N N 15 122.314 0.14 . 1 . . . . . 392 K N . 27704 1 196 . 1 1 43 43 VAL H H 1 8.375 0.007 . 1 . . . . . 393 V H . 27704 1 197 . 1 1 43 43 VAL C C 13 176.11038 0.6 . 1 . . . . . 393 V C . 27704 1 198 . 1 1 43 43 VAL N N 15 123.234 0.03 . 1 . . . . . 393 V N . 27704 1 199 . 1 1 44 44 VAL H H 1 8.512 0.016 . 1 . . . . . 394 V H . 27704 1 200 . 1 1 44 44 VAL C C 13 176.02354 0.6 . 1 . . . . . 394 V C . 27704 1 201 . 1 1 44 44 VAL N N 15 126.863 0.03 . 1 . . . . . 394 V N . 27704 1 202 . 1 1 45 45 ILE C C 13 176.4094 0.6 . 1 . . . . . 395 I C . 27704 1 203 . 1 1 46 46 LEU H H 1 8.579 0.008 . 1 . . . . . 396 L H . 27704 1 204 . 1 1 46 46 LEU C C 13 177.54207 0.6 . 1 . . . . . 396 L C . 27704 1 205 . 1 1 46 46 LEU N N 15 128.223 0.08 . 1 . . . . . 396 L N . 27704 1 206 . 1 1 47 47 LYS H H 1 8.517 0.005 . 1 . . . . . 397 K H . 27704 1 207 . 1 1 47 47 LYS N N 15 123.57 0.07 . 1 . . . . . 397 K N . 27704 1 208 . 1 1 49 49 ALA H H 1 8.61 0.004 . 1 . . . . . 399 A H . 27704 1 209 . 1 1 49 49 ALA N N 15 126.189 0.09 . 1 . . . . . 399 A N . 27704 1 210 . 1 1 65 65 SER H H 1 8.715 0.022 . 1 . . . . . 415 S H . 27704 1 211 . 1 1 65 65 SER N N 15 120.024 0.08 . 1 . . . . . 415 S N . 27704 1 212 . 1 1 72 72 LYS H H 1 8.149 0.028 . 1 . . . . . 422 K H . 27704 1 213 . 1 1 72 72 LYS N N 15 120.13 0.37 . 1 . . . . . 422 K N . 27704 1 stop_ save_