data_34617 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34617 _Entry.Title ; Solution NMR Structure of the Neh1 Domain of Human Nuclear factor erythroid 2-related factor 2 (NRF2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-13 _Entry.Accession_date 2021-04-13 _Entry.Last_release_date 2021-05-06 _Entry.Original_release_date 2021-05-06 _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 NMR' _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 S. Brueschweiler S. . . . 34617 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA BINDING PROTEIN' . 34617 'antioxidant response' . 34617 'basic leucine zipper (bZIP) transcription factor' . 34617 'cap n collar (CNC)' . 34617 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34617 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 34617 '15N chemical shifts' 61 34617 '1H chemical shifts' 258 34617 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-06-09 2021-04-13 update BMRB 'update entry citation' 34617 1 . . 2021-09-24 2021-04-13 original author 'original release' 34617 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7O7B 'BMRB Entry Tracking System' 34617 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34617 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34524728 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A Step toward NRF2-DNA Interaction Inhibitors by Fragment-Based NMR Methods ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemMedChem _Citation.Journal_name_full ChemMedChem _Citation.Journal_volume 16 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1860-7187 _Citation.Journal_CSD 0353 _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 3576 _Citation.Page_last 3587 _Citation.Year 2021 _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 Sven Bruschweiler S. . . . 34617 1 2 Julian Fuchs J. E. . . 34617 1 3 Gerd Bader G. . . . 34617 1 4 Darryl McConnell D. B. . . 34617 1 5 Robert Konrat R. . . . 34617 1 6 Moriz Mayer M. . . . 34617 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34617 _Assembly.ID 1 _Assembly.Name 'Isoform 3 of Nuclear factor erythroid 2-related factor 2' _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 unit_1 1 $entity_1 A A yes . . . . . . 34617 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34617 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAKHSSRLEAHLTRDELRAK ALHIPFPVEKIINLPVVDFN EMMSKEQFNEAQLALIRDIR RRGKNKVAAQNCRKRKLENI V ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9422.029 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HEBP1 common 34617 1 'NF-E2-related factor 2' common 34617 1 'NFE2-related factor 2' common 34617 1 Nrf-2 common 34617 1 'Nuclear factor' common 34617 1 'erythroid derived 2' common 34617 1 'like 2' common 34617 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 1 443 GLY . 34617 1 2 444 ALA . 34617 1 3 445 LYS . 34617 1 4 446 HIS . 34617 1 5 447 SER . 34617 1 6 448 SER . 34617 1 7 449 ARG . 34617 1 8 450 LEU . 34617 1 9 451 GLU . 34617 1 10 452 ALA . 34617 1 11 453 HIS . 34617 1 12 454 LEU . 34617 1 13 455 THR . 34617 1 14 456 ARG . 34617 1 15 457 ASP . 34617 1 16 458 GLU . 34617 1 17 459 LEU . 34617 1 18 460 ARG . 34617 1 19 461 ALA . 34617 1 20 462 LYS . 34617 1 21 463 ALA . 34617 1 22 464 LEU . 34617 1 23 465 HIS . 34617 1 24 466 ILE . 34617 1 25 467 PRO . 34617 1 26 468 PHE . 34617 1 27 469 PRO . 34617 1 28 470 VAL . 34617 1 29 471 GLU . 34617 1 30 472 LYS . 34617 1 31 473 ILE . 34617 1 32 474 ILE . 34617 1 33 475 ASN . 34617 1 34 476 LEU . 34617 1 35 477 PRO . 34617 1 36 478 VAL . 34617 1 37 479 VAL . 34617 1 38 480 ASP . 34617 1 39 481 PHE . 34617 1 40 482 ASN . 34617 1 41 483 GLU . 34617 1 42 484 MET . 34617 1 43 485 MET . 34617 1 44 486 SER . 34617 1 45 487 LYS . 34617 1 46 488 GLU . 34617 1 47 489 GLN . 34617 1 48 490 PHE . 34617 1 49 491 ASN . 34617 1 50 492 GLU . 34617 1 51 493 ALA . 34617 1 52 494 GLN . 34617 1 53 495 LEU . 34617 1 54 496 ALA . 34617 1 55 497 LEU . 34617 1 56 498 ILE . 34617 1 57 499 ARG . 34617 1 58 500 ASP . 34617 1 59 501 ILE . 34617 1 60 502 ARG . 34617 1 61 503 ARG . 34617 1 62 504 ARG . 34617 1 63 505 GLY . 34617 1 64 506 LYS . 34617 1 65 507 ASN . 34617 1 66 508 LYS . 34617 1 67 509 VAL . 34617 1 68 510 ALA . 34617 1 69 511 ALA . 34617 1 70 512 GLN . 34617 1 71 513 ASN . 34617 1 72 514 CYS . 34617 1 73 515 ARG . 34617 1 74 516 LYS . 34617 1 75 517 ARG . 34617 1 76 518 LYS . 34617 1 77 519 LEU . 34617 1 78 520 GLU . 34617 1 79 521 ASN . 34617 1 80 522 ILE . 34617 1 81 523 VAL . 34617 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 34617 1 . ALA 2 2 34617 1 . LYS 3 3 34617 1 . HIS 4 4 34617 1 . SER 5 5 34617 1 . SER 6 6 34617 1 . ARG 7 7 34617 1 . LEU 8 8 34617 1 . GLU 9 9 34617 1 . ALA 10 10 34617 1 . HIS 11 11 34617 1 . LEU 12 12 34617 1 . THR 13 13 34617 1 . ARG 14 14 34617 1 . ASP 15 15 34617 1 . GLU 16 16 34617 1 . LEU 17 17 34617 1 . ARG 18 18 34617 1 . ALA 19 19 34617 1 . LYS 20 20 34617 1 . ALA 21 21 34617 1 . LEU 22 22 34617 1 . HIS 23 23 34617 1 . ILE 24 24 34617 1 . PRO 25 25 34617 1 . PHE 26 26 34617 1 . PRO 27 27 34617 1 . VAL 28 28 34617 1 . GLU 29 29 34617 1 . LYS 30 30 34617 1 . ILE 31 31 34617 1 . ILE 32 32 34617 1 . ASN 33 33 34617 1 . LEU 34 34 34617 1 . PRO 35 35 34617 1 . VAL 36 36 34617 1 . VAL 37 37 34617 1 . ASP 38 38 34617 1 . PHE 39 39 34617 1 . ASN 40 40 34617 1 . GLU 41 41 34617 1 . MET 42 42 34617 1 . MET 43 43 34617 1 . SER 44 44 34617 1 . LYS 45 45 34617 1 . GLU 46 46 34617 1 . GLN 47 47 34617 1 . PHE 48 48 34617 1 . ASN 49 49 34617 1 . GLU 50 50 34617 1 . ALA 51 51 34617 1 . GLN 52 52 34617 1 . LEU 53 53 34617 1 . ALA 54 54 34617 1 . LEU 55 55 34617 1 . ILE 56 56 34617 1 . ARG 57 57 34617 1 . ASP 58 58 34617 1 . ILE 59 59 34617 1 . ARG 60 60 34617 1 . ARG 61 61 34617 1 . ARG 62 62 34617 1 . GLY 63 63 34617 1 . LYS 64 64 34617 1 . ASN 65 65 34617 1 . LYS 66 66 34617 1 . VAL 67 67 34617 1 . ALA 68 68 34617 1 . ALA 69 69 34617 1 . GLN 70 70 34617 1 . ASN 71 71 34617 1 . CYS 72 72 34617 1 . ARG 73 73 34617 1 . LYS 74 74 34617 1 . ARG 75 75 34617 1 . LYS 76 76 34617 1 . LEU 77 77 34617 1 . GLU 78 78 34617 1 . ASN 79 79 34617 1 . ILE 80 80 34617 1 . VAL 81 81 34617 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 34617 _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 . . . . . . . . . . . 'NFE2L2, NRF2' . 34617 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 34617 _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' . . 562 Escherichia coli . . . . . . . . . . 34617 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34617 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 neh1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 34617 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 34617 _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' 150 . mM 34617 1 pH 6.5 . pH 34617 1 pressure 1 . atm 34617 1 temperature 298 . K 34617 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34617 _Software.ID 1 _Software.Type . _Software.Name CCNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Skinner, Fogh, Boucher, Ragan, Mureddu, and Vuister' . . 34617 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34617 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34617 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34617 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34617 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34617 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34617 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance NOE' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34617 _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 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 800 . . . 34617 1 2 NMR_spectrometer_2 Bruker 'Avance NOE' . 600 . . . 34617 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 34617 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34617 1 2 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34617 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34617 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34617 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34617 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34617 1 7 '3D (H)CCONNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34617 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34617 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34617 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34617 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34617 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34617 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 34617 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34617 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34617 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34617 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 34617 _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 $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 '3D HNCA' . . . 34617 1 2 '3D HN(CO)CA' . . . 34617 1 3 '3D HNCO' . . . 34617 1 4 '3D HN(CA)CO' . . . 34617 1 5 '3D CBCA(CO)NH' . . . 34617 1 6 '3D HNCACB' . . . 34617 1 7 '3D (H)CCONNH' . . . 34617 1 8 '3D HCCH-TOCSY' . . . 34617 1 9 '3D 1H-13C NOESY aliphatic' . . . 34617 1 10 '3D 1H-15N NOESY' . . . 34617 1 11 '2D 1H-13C HSQC' . . . 34617 1 12 '2D 1H-15N HSQC' . . . 34617 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 10 10 ALA H H 1 8.1625 0.015 . . . . . . A 452 ALA H . 34617 1 2 . 1 . 1 10 10 ALA HA H 1 4.1906 0.020 . . . . . . A 452 ALA HA . 34617 1 3 . 1 . 1 10 10 ALA HB1 H 1 1.2991 0.002 . . . . . . A 452 ALA HB1 . 34617 1 4 . 1 . 1 10 10 ALA HB2 H 1 1.2991 0.002 . . . . . . A 452 ALA HB2 . 34617 1 5 . 1 . 1 10 10 ALA HB3 H 1 1.2991 0.002 . . . . . . A 452 ALA HB3 . 34617 1 6 . 1 . 1 10 10 ALA C C 13 177.7185 0.001 . . . . . . A 452 ALA C . 34617 1 7 . 1 . 1 10 10 ALA CA C 13 52.8092 0.071 . . . . . . A 452 ALA CA . 34617 1 8 . 1 . 1 10 10 ALA CB C 13 19.0115 0.073 . . . . . . A 452 ALA CB . 34617 1 9 . 1 . 1 10 10 ALA N N 15 124.1291 0.093 . . . . . . A 452 ALA N . 34617 1 10 . 1 . 1 11 11 HIS H H 1 8.1328 0.002 . . . . . . A 453 HIS H . 34617 1 11 . 1 . 1 11 11 HIS C C 13 175.7913 0.006 . . . . . . A 453 HIS C . 34617 1 12 . 1 . 1 11 11 HIS CA C 13 55.6549 0.036 . . . . . . A 453 HIS CA . 34617 1 13 . 1 . 1 11 11 HIS CB C 13 29.3274 0.001 . . . . . . A 453 HIS CB . 34617 1 14 . 1 . 1 11 11 HIS N N 15 118.8916 0.011 . . . . . . A 453 HIS N . 34617 1 15 . 1 . 1 12 12 LEU H H 1 8.1136 0.002 . . . . . . A 454 LEU H . 34617 1 16 . 1 . 1 12 12 LEU CA C 13 55.0779 0.020 . . . . . . A 454 LEU CA . 34617 1 17 . 1 . 1 12 12 LEU CB C 13 42.2974 0.020 . . . . . . A 454 LEU CB . 34617 1 18 . 1 . 1 12 12 LEU N N 15 123.7259 0.009 . . . . . . A 454 LEU N . 34617 1 19 . 1 . 1 13 13 THR H H 1 8.5962 0.006 . . . . . . A 455 THR H . 34617 1 20 . 1 . 1 13 13 THR HG21 H 1 1.2862 0.002 . . . . . . A 455 THR HG21 . 34617 1 21 . 1 . 1 13 13 THR HG22 H 1 1.2862 0.002 . . . . . . A 455 THR HG22 . 34617 1 22 . 1 . 1 13 13 THR HG23 H 1 1.2862 0.002 . . . . . . A 455 THR HG23 . 34617 1 23 . 1 . 1 13 13 THR C C 13 175.3052 0.014 . . . . . . A 455 THR C . 34617 1 24 . 1 . 1 13 13 THR CA C 13 62.2003 0.056 . . . . . . A 455 THR CA . 34617 1 25 . 1 . 1 13 13 THR CB C 13 70.3832 0.027 . . . . . . A 455 THR CB . 34617 1 26 . 1 . 1 13 13 THR CG2 C 13 21.8254 0.010 . . . . . . A 455 THR CG2 . 34617 1 27 . 1 . 1 13 13 THR N N 15 113.8947 0.033 . . . . . . A 455 THR N . 34617 1 28 . 1 . 1 14 14 ARG H H 1 8.5262 0.004 . . . . . . A 456 ARG H . 34617 1 29 . 1 . 1 14 14 ARG C C 13 178.9294 0.006 . . . . . . A 456 ARG C . 34617 1 30 . 1 . 1 14 14 ARG CA C 13 59.4615 0.049 . . . . . . A 456 ARG CA . 34617 1 31 . 1 . 1 14 14 ARG CB C 13 29.9904 0.031 . . . . . . A 456 ARG CB . 34617 1 32 . 1 . 1 14 14 ARG N N 15 121.0394 0.047 . . . . . . A 456 ARG N . 34617 1 33 . 1 . 1 15 15 ASP H H 1 8.4387 0.005 . . . . . . A 457 ASP H . 34617 1 34 . 1 . 1 15 15 ASP HA H 1 4.4472 0.009 . . . . . . A 457 ASP HA . 34617 1 35 . 1 . 1 15 15 ASP HB2 H 1 2.5794 0.006 . . . . . . A 457 ASP HB2 . 34617 1 36 . 1 . 1 15 15 ASP HB3 H 1 2.4022 0.006 . . . . . . A 457 ASP HB3 . 34617 1 37 . 1 . 1 15 15 ASP C C 13 177.9939 0.013 . . . . . . A 457 ASP C . 34617 1 38 . 1 . 1 15 15 ASP CA C 13 57.8771 0.034 . . . . . . A 457 ASP CA . 34617 1 39 . 1 . 1 15 15 ASP CB C 13 40.4674 0.031 . . . . . . A 457 ASP CB . 34617 1 40 . 1 . 1 15 15 ASP N N 15 119.1094 0.030 . . . . . . A 457 ASP N . 34617 1 41 . 1 . 1 16 16 GLU H H 1 8.0209 0.007 . . . . . . A 458 GLU H . 34617 1 42 . 1 . 1 16 16 GLU HA H 1 3.9784 0.004 . . . . . . A 458 GLU HA . 34617 1 43 . 1 . 1 16 16 GLU HB2 H 1 2.3034 0.016 . . . . . . A 458 GLU HB2 . 34617 1 44 . 1 . 1 16 16 GLU HB3 H 1 2.3034 0.016 . . . . . . A 458 GLU HB3 . 34617 1 45 . 1 . 1 16 16 GLU C C 13 179.7131 0.005 . . . . . . A 458 GLU C . 34617 1 46 . 1 . 1 16 16 GLU CA C 13 59.5090 0.039 . . . . . . A 458 GLU CA . 34617 1 47 . 1 . 1 16 16 GLU CB C 13 30.1337 0.050 . . . . . . A 458 GLU CB . 34617 1 48 . 1 . 1 16 16 GLU N N 15 119.9416 0.027 . . . . . . A 458 GLU N . 34617 1 49 . 1 . 1 17 17 LEU H H 1 8.2271 0.003 . . . . . . A 459 LEU H . 34617 1 50 . 1 . 1 17 17 LEU HA H 1 4.0105 0.005 . . . . . . A 459 LEU HA . 34617 1 51 . 1 . 1 17 17 LEU HB2 H 1 1.8886 0.006 . . . . . . A 459 LEU HB2 . 34617 1 52 . 1 . 1 17 17 LEU HB3 H 1 1.8886 0.006 . . . . . . A 459 LEU HB3 . 34617 1 53 . 1 . 1 17 17 LEU CA C 13 58.0391 0.040 . . . . . . A 459 LEU CA . 34617 1 54 . 1 . 1 17 17 LEU CB C 13 41.6931 0.040 . . . . . . A 459 LEU CB . 34617 1 55 . 1 . 1 17 17 LEU N N 15 120.6784 0.054 . . . . . . A 459 LEU N . 34617 1 56 . 1 . 1 18 18 ARG C C 13 178.2752 0.050 . . . . . . A 460 ARG C . 34617 1 57 . 1 . 1 18 18 ARG CA C 13 58.9762 0.050 . . . . . . A 460 ARG CA . 34617 1 58 . 1 . 1 18 18 ARG CB C 13 30.6160 0.050 . . . . . . A 460 ARG CB . 34617 1 59 . 1 . 1 19 19 ALA H H 1 8.3556 0.003 . . . . . . A 461 ALA H . 34617 1 60 . 1 . 1 19 19 ALA HA H 1 3.8266 0.003 . . . . . . A 461 ALA HA . 34617 1 61 . 1 . 1 19 19 ALA HB1 H 1 1.3359 0.008 . . . . . . A 461 ALA HB1 . 34617 1 62 . 1 . 1 19 19 ALA HB2 H 1 1.3359 0.008 . . . . . . A 461 ALA HB2 . 34617 1 63 . 1 . 1 19 19 ALA HB3 H 1 1.3359 0.008 . . . . . . A 461 ALA HB3 . 34617 1 64 . 1 . 1 19 19 ALA C C 13 179.3739 0.002 . . . . . . A 461 ALA C . 34617 1 65 . 1 . 1 19 19 ALA CA C 13 55.0663 0.017 . . . . . . A 461 ALA CA . 34617 1 66 . 1 . 1 19 19 ALA CB C 13 17.4349 0.041 . . . . . . A 461 ALA CB . 34617 1 67 . 1 . 1 19 19 ALA N N 15 121.2484 0.023 . . . . . . A 461 ALA N . 34617 1 68 . 1 . 1 20 20 LYS H H 1 7.8720 0.008 . . . . . . A 462 LYS H . 34617 1 69 . 1 . 1 20 20 LYS HA H 1 4.0913 0.003 . . . . . . A 462 LYS HA . 34617 1 70 . 1 . 1 20 20 LYS HB2 H 1 1.8629 0.003 . . . . . . A 462 LYS HB2 . 34617 1 71 . 1 . 1 20 20 LYS HB3 H 1 1.8629 0.003 . . . . . . A 462 LYS HB3 . 34617 1 72 . 1 . 1 20 20 LYS HG2 H 1 1.5297 0.003 . . . . . . A 462 LYS HG2 . 34617 1 73 . 1 . 1 20 20 LYS HG3 H 1 1.3862 0.003 . . . . . . A 462 LYS HG3 . 34617 1 74 . 1 . 1 20 20 LYS C C 13 180.6946 0.030 . . . . . . A 462 LYS C . 34617 1 75 . 1 . 1 20 20 LYS CA C 13 58.9107 0.021 . . . . . . A 462 LYS CA . 34617 1 76 . 1 . 1 20 20 LYS CB C 13 32.4041 0.011 . . . . . . A 462 LYS CB . 34617 1 77 . 1 . 1 20 20 LYS CG C 13 25.0153 0.024 . . . . . . A 462 LYS CG . 34617 1 78 . 1 . 1 20 20 LYS N N 15 118.3291 0.054 . . . . . . A 462 LYS N . 34617 1 79 . 1 . 1 21 21 ALA H H 1 7.9250 0.009 . . . . . . A 463 ALA H . 34617 1 80 . 1 . 1 21 21 ALA HA H 1 4.0160 0.005 . . . . . . A 463 ALA HA . 34617 1 81 . 1 . 1 21 21 ALA HB1 H 1 1.4638 0.020 . . . . . . A 463 ALA HB1 . 34617 1 82 . 1 . 1 21 21 ALA HB2 H 1 1.4638 0.020 . . . . . . A 463 ALA HB2 . 34617 1 83 . 1 . 1 21 21 ALA HB3 H 1 1.4638 0.020 . . . . . . A 463 ALA HB3 . 34617 1 84 . 1 . 1 21 21 ALA C C 13 178.7801 0.050 . . . . . . A 463 ALA C . 34617 1 85 . 1 . 1 21 21 ALA CA C 13 54.5461 0.068 . . . . . . A 463 ALA CA . 34617 1 86 . 1 . 1 21 21 ALA CB C 13 17.9008 0.055 . . . . . . A 463 ALA CB . 34617 1 87 . 1 . 1 21 21 ALA N N 15 123.3049 0.070 . . . . . . A 463 ALA N . 34617 1 88 . 1 . 1 22 22 LEU H H 1 7.3234 0.012 . . . . . . A 464 LEU H . 34617 1 89 . 1 . 1 22 22 LEU HA H 1 4.3052 0.009 . . . . . . A 464 LEU HA . 34617 1 90 . 1 . 1 22 22 LEU HB2 H 1 1.7266 0.009 . . . . . . A 464 LEU HB2 . 34617 1 91 . 1 . 1 22 22 LEU HB3 H 1 1.7266 0.009 . . . . . . A 464 LEU HB3 . 34617 1 92 . 1 . 1 22 22 LEU HD11 H 1 0.7793 0.005 . . . . . . A 464 LEU HD11 . 34617 1 93 . 1 . 1 22 22 LEU HD12 H 1 0.7793 0.005 . . . . . . A 464 LEU HD12 . 34617 1 94 . 1 . 1 22 22 LEU HD13 H 1 0.7793 0.005 . . . . . . A 464 LEU HD13 . 34617 1 95 . 1 . 1 22 22 LEU HD21 H 1 0.7765 0.002 . . . . . . A 464 LEU HD21 . 34617 1 96 . 1 . 1 22 22 LEU HD22 H 1 0.7765 0.002 . . . . . . A 464 LEU HD22 . 34617 1 97 . 1 . 1 22 22 LEU HD23 H 1 0.7765 0.002 . . . . . . A 464 LEU HD23 . 34617 1 98 . 1 . 1 22 22 LEU C C 13 176.1620 0.021 . . . . . . A 464 LEU C . 34617 1 99 . 1 . 1 22 22 LEU CA C 13 54.0867 0.054 . . . . . . A 464 LEU CA . 34617 1 100 . 1 . 1 22 22 LEU CB C 13 42.0127 0.090 . . . . . . A 464 LEU CB . 34617 1 101 . 1 . 1 22 22 LEU CD1 C 13 26.0482 0.020 . . . . . . A 464 LEU CD1 . 34617 1 102 . 1 . 1 22 22 LEU CD2 C 13 23.4176 0.020 . . . . . . A 464 LEU CD2 . 34617 1 103 . 1 . 1 22 22 LEU N N 15 115.0308 0.016 . . . . . . A 464 LEU N . 34617 1 104 . 1 . 1 23 23 HIS H H 1 7.8713 0.008 . . . . . . A 465 HIS H . 34617 1 105 . 1 . 1 23 23 HIS C C 13 174.3403 0.002 . . . . . . A 465 HIS C . 34617 1 106 . 1 . 1 23 23 HIS CA C 13 56.0189 0.035 . . . . . . A 465 HIS CA . 34617 1 107 . 1 . 1 23 23 HIS CB C 13 26.0146 0.047 . . . . . . A 465 HIS CB . 34617 1 108 . 1 . 1 23 23 HIS N N 15 115.6351 0.030 . . . . . . A 465 HIS N . 34617 1 109 . 1 . 1 24 24 ILE H H 1 8.0715 0.005 . . . . . . A 466 ILE H . 34617 1 110 . 1 . 1 24 24 ILE HA H 1 4.1380 0.009 . . . . . . A 466 ILE HA . 34617 1 111 . 1 . 1 24 24 ILE HB H 1 1.8614 0.004 . . . . . . A 466 ILE HB . 34617 1 112 . 1 . 1 24 24 ILE HD11 H 1 0.7451 0.007 . . . . . . A 466 ILE HD11 . 34617 1 113 . 1 . 1 24 24 ILE HD12 H 1 0.7451 0.007 . . . . . . A 466 ILE HD12 . 34617 1 114 . 1 . 1 24 24 ILE HD13 H 1 0.7451 0.007 . . . . . . A 466 ILE HD13 . 34617 1 115 . 1 . 1 24 24 ILE CA C 13 57.9624 0.035 . . . . . . A 466 ILE CA . 34617 1 116 . 1 . 1 24 24 ILE CB C 13 37.0710 0.047 . . . . . . A 466 ILE CB . 34617 1 117 . 1 . 1 24 24 ILE CD1 C 13 12.4018 0.099 . . . . . . A 466 ILE CD1 . 34617 1 118 . 1 . 1 24 24 ILE N N 15 119.8653 0.023 . . . . . . A 466 ILE N . 34617 1 119 . 1 . 1 25 25 PRO C C 13 175.1869 0.050 . . . . . . A 467 PRO C . 34617 1 120 . 1 . 1 25 25 PRO CA C 13 64.2678 0.050 . . . . . . A 467 PRO CA . 34617 1 121 . 1 . 1 25 25 PRO CB C 13 31.3599 0.050 . . . . . . A 467 PRO CB . 34617 1 122 . 1 . 1 26 26 PHE H H 1 6.2691 0.007 . . . . . . A 468 PHE H . 34617 1 123 . 1 . 1 26 26 PHE HA H 1 5.1722 0.005 . . . . . . A 468 PHE HA . 34617 1 124 . 1 . 1 26 26 PHE HB2 H 1 3.1855 0.005 . . . . . . A 468 PHE HB2 . 34617 1 125 . 1 . 1 26 26 PHE HB3 H 1 2.6309 0.005 . . . . . . A 468 PHE HB3 . 34617 1 126 . 1 . 1 26 26 PHE CA C 13 52.8894 0.058 . . . . . . A 468 PHE CA . 34617 1 127 . 1 . 1 26 26 PHE CB C 13 39.5848 0.050 . . . . . . A 468 PHE CB . 34617 1 128 . 1 . 1 26 26 PHE N N 15 118.1707 0.039 . . . . . . A 468 PHE N . 34617 1 129 . 1 . 1 27 27 PRO C C 13 178.4177 0.050 . . . . . . A 469 PRO C . 34617 1 130 . 1 . 1 27 27 PRO CA C 13 62.2282 0.050 . . . . . . A 469 PRO CA . 34617 1 131 . 1 . 1 27 27 PRO CB C 13 32.4334 0.050 . . . . . . A 469 PRO CB . 34617 1 132 . 1 . 1 28 28 VAL H H 1 9.0384 0.005 . . . . . . A 470 VAL H . 34617 1 133 . 1 . 1 28 28 VAL HA H 1 3.5160 0.002 . . . . . . A 470 VAL HA . 34617 1 134 . 1 . 1 28 28 VAL HB H 1 2.0499 0.002 . . . . . . A 470 VAL HB . 34617 1 135 . 1 . 1 28 28 VAL HG11 H 1 0.9280 0.016 . . . . . . A 470 VAL HG11 . 34617 1 136 . 1 . 1 28 28 VAL HG12 H 1 0.9280 0.016 . . . . . . A 470 VAL HG12 . 34617 1 137 . 1 . 1 28 28 VAL HG13 H 1 0.9280 0.016 . . . . . . A 470 VAL HG13 . 34617 1 138 . 1 . 1 28 28 VAL HG21 H 1 0.9145 0.009 . . . . . . A 470 VAL HG21 . 34617 1 139 . 1 . 1 28 28 VAL HG22 H 1 0.9145 0.009 . . . . . . A 470 VAL HG22 . 34617 1 140 . 1 . 1 28 28 VAL HG23 H 1 0.9145 0.009 . . . . . . A 470 VAL HG23 . 34617 1 141 . 1 . 1 28 28 VAL C C 13 177.3357 0.050 . . . . . . A 470 VAL C . 34617 1 142 . 1 . 1 28 28 VAL CA C 13 66.8987 0.058 . . . . . . A 470 VAL CA . 34617 1 143 . 1 . 1 28 28 VAL CB C 13 31.4093 0.024 . . . . . . A 470 VAL CB . 34617 1 144 . 1 . 1 28 28 VAL CG1 C 13 22.7763 0.010 . . . . . . A 470 VAL CG1 . 34617 1 145 . 1 . 1 28 28 VAL CG2 C 13 22.0556 0.010 . . . . . . A 470 VAL CG2 . 34617 1 146 . 1 . 1 28 28 VAL N N 15 124.5545 0.016 . . . . . . A 470 VAL N . 34617 1 147 . 1 . 1 29 29 GLU H H 1 9.0406 0.004 . . . . . . A 471 GLU H . 34617 1 148 . 1 . 1 29 29 GLU HA H 1 3.8977 0.001 . . . . . . A 471 GLU HA . 34617 1 149 . 1 . 1 29 29 GLU HG2 H 1 2.2139 0.020 . . . . . . A 471 GLU HG2 . 34617 1 150 . 1 . 1 29 29 GLU HG3 H 1 2.2139 0.020 . . . . . . A 471 GLU HG3 . 34617 1 151 . 1 . 1 29 29 GLU C C 13 178.3236 0.009 . . . . . . A 471 GLU C . 34617 1 152 . 1 . 1 29 29 GLU CA C 13 59.7081 0.002 . . . . . . A 471 GLU CA . 34617 1 153 . 1 . 1 29 29 GLU CB C 13 28.9928 0.002 . . . . . . A 471 GLU CB . 34617 1 154 . 1 . 1 29 29 GLU CG C 13 36.2390 0.020 . . . . . . A 471 GLU CG . 34617 1 155 . 1 . 1 29 29 GLU N N 15 117.5551 0.106 . . . . . . A 471 GLU N . 34617 1 156 . 1 . 1 30 30 LYS H H 1 7.0672 0.005 . . . . . . A 472 LYS H . 34617 1 157 . 1 . 1 30 30 LYS HA H 1 4.1460 0.007 . . . . . . A 472 LYS HA . 34617 1 158 . 1 . 1 30 30 LYS HG2 H 1 1.5272 0.005 . . . . . . A 472 LYS HG2 . 34617 1 159 . 1 . 1 30 30 LYS HG3 H 1 1.3188 0.005 . . . . . . A 472 LYS HG3 . 34617 1 160 . 1 . 1 30 30 LYS C C 13 177.7672 0.007 . . . . . . A 472 LYS C . 34617 1 161 . 1 . 1 30 30 LYS CA C 13 58.3961 0.042 . . . . . . A 472 LYS CA . 34617 1 162 . 1 . 1 30 30 LYS CB C 13 32.7177 0.002 . . . . . . A 472 LYS CB . 34617 1 163 . 1 . 1 30 30 LYS CG C 13 25.6780 0.003 . . . . . . A 472 LYS CG . 34617 1 164 . 1 . 1 30 30 LYS N N 15 117.0631 0.026 . . . . . . A 472 LYS N . 34617 1 165 . 1 . 1 31 31 ILE H H 1 7.3571 0.006 . . . . . . A 473 ILE H . 34617 1 166 . 1 . 1 31 31 ILE HA H 1 3.4652 0.017 . . . . . . A 473 ILE HA . 34617 1 167 . 1 . 1 31 31 ILE HD11 H 1 0.7063 0.015 . . . . . . A 473 ILE HD11 . 34617 1 168 . 1 . 1 31 31 ILE HD12 H 1 0.7063 0.015 . . . . . . A 473 ILE HD12 . 34617 1 169 . 1 . 1 31 31 ILE HD13 H 1 0.7063 0.015 . . . . . . A 473 ILE HD13 . 34617 1 170 . 1 . 1 31 31 ILE C C 13 176.7869 0.040 . . . . . . A 473 ILE C . 34617 1 171 . 1 . 1 31 31 ILE CA C 13 65.3039 0.053 . . . . . . A 473 ILE CA . 34617 1 172 . 1 . 1 31 31 ILE CD1 C 13 14.2019 0.030 . . . . . . A 473 ILE CD1 . 34617 1 173 . 1 . 1 31 31 ILE N N 15 116.9992 0.024 . . . . . . A 473 ILE N . 34617 1 174 . 1 . 1 32 32 ILE H H 1 7.7577 0.005 . . . . . . A 474 ILE H . 34617 1 175 . 1 . 1 32 32 ILE HA H 1 3.4787 0.007 . . . . . . A 474 ILE HA . 34617 1 176 . 1 . 1 32 32 ILE C C 13 176.7401 0.040 . . . . . . A 474 ILE C . 34617 1 177 . 1 . 1 32 32 ILE CA C 13 65.3750 0.033 . . . . . . A 474 ILE CA . 34617 1 178 . 1 . 1 32 32 ILE N N 15 114.8523 0.080 . . . . . . A 474 ILE N . 34617 1 179 . 1 . 1 33 33 ASN H H 1 7.6049 0.003 . . . . . . A 475 ASN H . 34617 1 180 . 1 . 1 33 33 ASN HA H 1 4.6001 0.006 . . . . . . A 475 ASN HA . 34617 1 181 . 1 . 1 33 33 ASN HB2 H 1 2.7106 0.020 . . . . . . A 475 ASN HB2 . 34617 1 182 . 1 . 1 33 33 ASN HB3 H 1 2.7869 0.020 . . . . . . A 475 ASN HB3 . 34617 1 183 . 1 . 1 33 33 ASN C C 13 176.8280 0.040 . . . . . . A 475 ASN C . 34617 1 184 . 1 . 1 33 33 ASN CA C 13 54.5228 0.040 . . . . . . A 475 ASN CA . 34617 1 185 . 1 . 1 33 33 ASN CB C 13 40.1103 0.040 . . . . . . A 475 ASN CB . 34617 1 186 . 1 . 1 33 33 ASN N N 15 113.0083 0.065 . . . . . . A 475 ASN N . 34617 1 187 . 1 . 1 34 34 LEU H H 1 7.7354 0.004 . . . . . . A 476 LEU H . 34617 1 188 . 1 . 1 34 34 LEU HA H 1 4.4937 0.017 . . . . . . A 476 LEU HA . 34617 1 189 . 1 . 1 34 34 LEU HG H 1 2.0154 0.015 . . . . . . A 476 LEU HG . 34617 1 190 . 1 . 1 34 34 LEU HD11 H 1 0.8130 0.010 . . . . . . A 476 LEU HD11 . 34617 1 191 . 1 . 1 34 34 LEU HD12 H 1 0.8130 0.010 . . . . . . A 476 LEU HD12 . 34617 1 192 . 1 . 1 34 34 LEU HD13 H 1 0.8130 0.010 . . . . . . A 476 LEU HD13 . 34617 1 193 . 1 . 1 34 34 LEU C C 13 175.7913 0.040 . . . . . . A 476 LEU C . 34617 1 194 . 1 . 1 34 34 LEU CA C 13 54.5166 0.015 . . . . . . A 476 LEU CA . 34617 1 195 . 1 . 1 34 34 LEU CB C 13 42.7848 0.020 . . . . . . A 476 LEU CB . 34617 1 196 . 1 . 1 34 34 LEU CD1 C 13 26.8352 0.020 . . . . . . A 476 LEU CD1 . 34617 1 197 . 1 . 1 34 34 LEU N N 15 121.9056 0.032 . . . . . . A 476 LEU N . 34617 1 198 . 1 . 1 35 35 PRO C C 13 176.5480 0.030 . . . . . . A 477 PRO C . 34617 1 199 . 1 . 1 35 35 PRO CA C 13 62.6087 0.060 . . . . . . A 477 PRO CA . 34617 1 200 . 1 . 1 35 35 PRO CB C 13 32.8184 0.030 . . . . . . A 477 PRO CB . 34617 1 201 . 1 . 1 36 36 VAL H H 1 8.5921 0.004 . . . . . . A 478 VAL H . 34617 1 202 . 1 . 1 36 36 VAL HA H 1 3.6080 0.009 . . . . . . A 478 VAL HA . 34617 1 203 . 1 . 1 36 36 VAL HB H 1 2.0554 0.003 . . . . . . A 478 VAL HB . 34617 1 204 . 1 . 1 36 36 VAL HG11 H 1 0.9800 0.020 . . . . . . A 478 VAL HG11 . 34617 1 205 . 1 . 1 36 36 VAL HG12 H 1 0.9800 0.020 . . . . . . A 478 VAL HG12 . 34617 1 206 . 1 . 1 36 36 VAL HG13 H 1 0.9800 0.020 . . . . . . A 478 VAL HG13 . 34617 1 207 . 1 . 1 36 36 VAL HG21 H 1 1.0670 0.030 . . . . . . A 478 VAL HG21 . 34617 1 208 . 1 . 1 36 36 VAL HG22 H 1 1.0670 0.030 . . . . . . A 478 VAL HG22 . 34617 1 209 . 1 . 1 36 36 VAL HG23 H 1 1.0670 0.030 . . . . . . A 478 VAL HG23 . 34617 1 210 . 1 . 1 36 36 VAL C C 13 176.8486 0.040 . . . . . . A 478 VAL C . 34617 1 211 . 1 . 1 36 36 VAL CA C 13 67.4128 0.054 . . . . . . A 478 VAL CA . 34617 1 212 . 1 . 1 36 36 VAL CB C 13 31.9450 0.040 . . . . . . A 478 VAL CB . 34617 1 213 . 1 . 1 36 36 VAL CG1 C 13 20.4664 0.050 . . . . . . A 478 VAL CG1 . 34617 1 214 . 1 . 1 36 36 VAL CG2 C 13 22.7849 0.050 . . . . . . A 478 VAL CG2 . 34617 1 215 . 1 . 1 36 36 VAL N N 15 122.9330 0.039 . . . . . . A 478 VAL N . 34617 1 216 . 1 . 1 37 37 VAL H H 1 8.4258 0.004 . . . . . . A 479 VAL H . 34617 1 217 . 1 . 1 37 37 VAL HA H 1 3.8702 0.017 . . . . . . A 479 VAL HA . 34617 1 218 . 1 . 1 37 37 VAL HB H 1 2.0141 0.009 . . . . . . A 479 VAL HB . 34617 1 219 . 1 . 1 37 37 VAL HG11 H 1 1.0262 0.005 . . . . . . A 479 VAL HG11 . 34617 1 220 . 1 . 1 37 37 VAL HG12 H 1 1.0262 0.005 . . . . . . A 479 VAL HG12 . 34617 1 221 . 1 . 1 37 37 VAL HG13 H 1 1.0262 0.005 . . . . . . A 479 VAL HG13 . 34617 1 222 . 1 . 1 37 37 VAL HG21 H 1 0.9313 0.005 . . . . . . A 479 VAL HG21 . 34617 1 223 . 1 . 1 37 37 VAL HG22 H 1 0.9313 0.005 . . . . . . A 479 VAL HG22 . 34617 1 224 . 1 . 1 37 37 VAL HG23 H 1 0.9313 0.005 . . . . . . A 479 VAL HG23 . 34617 1 225 . 1 . 1 37 37 VAL C C 13 178.0242 0.004 . . . . . . A 479 VAL C . 34617 1 226 . 1 . 1 37 37 VAL CA C 13 66.3708 0.052 . . . . . . A 479 VAL CA . 34617 1 227 . 1 . 1 37 37 VAL CB C 13 31.4656 0.045 . . . . . . A 479 VAL CB . 34617 1 228 . 1 . 1 37 37 VAL CG1 C 13 21.9699 0.057 . . . . . . A 479 VAL CG1 . 34617 1 229 . 1 . 1 37 37 VAL CG2 C 13 20.7089 0.029 . . . . . . A 479 VAL CG2 . 34617 1 230 . 1 . 1 37 37 VAL N N 15 118.2649 0.037 . . . . . . A 479 VAL N . 34617 1 231 . 1 . 1 38 38 ASP H H 1 7.0373 0.004 . . . . . . A 480 ASP H . 34617 1 232 . 1 . 1 38 38 ASP HA H 1 4.4226 0.010 . . . . . . A 480 ASP HA . 34617 1 233 . 1 . 1 38 38 ASP CA C 13 56.8085 0.055 . . . . . . A 480 ASP CA . 34617 1 234 . 1 . 1 38 38 ASP CB C 13 41.5844 0.050 . . . . . . A 480 ASP CB . 34617 1 235 . 1 . 1 38 38 ASP N N 15 119.8663 0.021 . . . . . . A 480 ASP N . 34617 1 236 . 1 . 1 39 39 PHE H H 1 8.9995 0.014 . . . . . . A 481 PHE H . 34617 1 237 . 1 . 1 39 39 PHE HA H 1 3.9507 0.009 . . . . . . A 481 PHE HA . 34617 1 238 . 1 . 1 39 39 PHE HB2 H 1 2.8872 0.016 . . . . . . A 481 PHE HB2 . 34617 1 239 . 1 . 1 39 39 PHE HB3 H 1 3.0811 0.018 . . . . . . A 481 PHE HB3 . 34617 1 240 . 1 . 1 39 39 PHE HD1 H 1 7.0596 0.024 . . . . . . A 481 PHE HD1 . 34617 1 241 . 1 . 1 39 39 PHE HD2 H 1 7.0596 0.024 . . . . . . A 481 PHE HD2 . 34617 1 242 . 1 . 1 39 39 PHE C C 13 176.0753 0.002 . . . . . . A 481 PHE C . 34617 1 243 . 1 . 1 39 39 PHE CA C 13 61.6353 0.068 . . . . . . A 481 PHE CA . 34617 1 244 . 1 . 1 39 39 PHE CB C 13 39.0982 0.060 . . . . . . A 481 PHE CB . 34617 1 245 . 1 . 1 39 39 PHE N N 15 123.5309 0.028 . . . . . . A 481 PHE N . 34617 1 246 . 1 . 1 40 40 ASN H H 1 8.8984 0.006 . . . . . . A 482 ASN H . 34617 1 247 . 1 . 1 40 40 ASN HA H 1 4.0911 0.020 . . . . . . A 482 ASN HA . 34617 1 248 . 1 . 1 40 40 ASN HB2 H 1 2.7412 0.016 . . . . . . A 482 ASN HB2 . 34617 1 249 . 1 . 1 40 40 ASN HB3 H 1 2.8944 0.016 . . . . . . A 482 ASN HB3 . 34617 1 250 . 1 . 1 40 40 ASN HD21 H 1 6.8295 0.002 . . . . . . A 482 ASN HD21 . 34617 1 251 . 1 . 1 40 40 ASN HD22 H 1 7.6800 0.002 . . . . . . A 482 ASN HD22 . 34617 1 252 . 1 . 1 40 40 ASN C C 13 178.7193 0.009 . . . . . . A 482 ASN C . 34617 1 253 . 1 . 1 40 40 ASN CA C 13 55.6713 0.028 . . . . . . A 482 ASN CA . 34617 1 254 . 1 . 1 40 40 ASN CB C 13 36.9861 0.031 . . . . . . A 482 ASN CB . 34617 1 255 . 1 . 1 40 40 ASN N N 15 118.4245 0.029 . . . . . . A 482 ASN N . 34617 1 256 . 1 . 1 40 40 ASN ND2 N 15 111.2755 0.002 . . . . . . A 482 ASN ND2 . 34617 1 257 . 1 . 1 41 41 GLU H H 1 7.8135 0.018 . . . . . . A 483 GLU H . 34617 1 258 . 1 . 1 41 41 GLU C C 13 178.7978 0.040 . . . . . . A 483 GLU C . 34617 1 259 . 1 . 1 41 41 GLU CA C 13 59.4140 0.040 . . . . . . A 483 GLU CA . 34617 1 260 . 1 . 1 41 41 GLU CB C 13 29.3167 0.058 . . . . . . A 483 GLU CB . 34617 1 261 . 1 . 1 41 41 GLU N N 15 121.1485 0.018 . . . . . . A 483 GLU N . 34617 1 262 . 1 . 1 42 42 MET H H 1 7.7932 0.005 . . . . . . A 484 MET H . 34617 1 263 . 1 . 1 42 42 MET HA H 1 3.9359 0.023 . . . . . . A 484 MET HA . 34617 1 264 . 1 . 1 42 42 MET HE1 H 1 1.4012 0.012 . . . . . . A 484 MET HE1 . 34617 1 265 . 1 . 1 42 42 MET HE2 H 1 1.4012 0.012 . . . . . . A 484 MET HE2 . 34617 1 266 . 1 . 1 42 42 MET HE3 H 1 1.4012 0.012 . . . . . . A 484 MET HE3 . 34617 1 267 . 1 . 1 42 42 MET C C 13 178.3670 0.004 . . . . . . A 484 MET C . 34617 1 268 . 1 . 1 42 42 MET CA C 13 59.1886 0.060 . . . . . . A 484 MET CA . 34617 1 269 . 1 . 1 42 42 MET CB C 13 32.5492 0.017 . . . . . . A 484 MET CB . 34617 1 270 . 1 . 1 42 42 MET CE C 13 16.7249 0.040 . . . . . . A 484 MET CE . 34617 1 271 . 1 . 1 42 42 MET N N 15 121.0840 0.056 . . . . . . A 484 MET N . 34617 1 272 . 1 . 1 43 43 MET H H 1 7.8783 0.005 . . . . . . A 485 MET H . 34617 1 273 . 1 . 1 43 43 MET HA H 1 4.2285 0.009 . . . . . . A 485 MET HA . 34617 1 274 . 1 . 1 43 43 MET HE1 H 1 1.8389 0.004 . . . . . . A 485 MET HE1 . 34617 1 275 . 1 . 1 43 43 MET HE2 H 1 1.8389 0.004 . . . . . . A 485 MET HE2 . 34617 1 276 . 1 . 1 43 43 MET HE3 H 1 1.8389 0.004 . . . . . . A 485 MET HE3 . 34617 1 277 . 1 . 1 43 43 MET C C 13 178.6214 0.004 . . . . . . A 485 MET C . 34617 1 278 . 1 . 1 43 43 MET CA C 13 56.4686 0.057 . . . . . . A 485 MET CA . 34617 1 279 . 1 . 1 43 43 MET CB C 13 31.4084 0.028 . . . . . . A 485 MET CB . 34617 1 280 . 1 . 1 43 43 MET CE C 13 17.3124 0.023 . . . . . . A 485 MET CE . 34617 1 281 . 1 . 1 43 43 MET N N 15 115.8578 0.005 . . . . . . A 485 MET N . 34617 1 282 . 1 . 1 44 44 SER H H 1 7.6380 0.013 . . . . . . A 486 SER H . 34617 1 283 . 1 . 1 44 44 SER HA H 1 4.2942 0.006 . . . . . . A 486 SER HA . 34617 1 284 . 1 . 1 44 44 SER HB2 H 1 3.9728 0.009 . . . . . . A 486 SER HB2 . 34617 1 285 . 1 . 1 44 44 SER HB3 H 1 3.9728 0.009 . . . . . . A 486 SER HB3 . 34617 1 286 . 1 . 1 44 44 SER C C 13 175.1695 0.040 . . . . . . A 486 SER C . 34617 1 287 . 1 . 1 44 44 SER CA C 13 60.4963 0.077 . . . . . . A 486 SER CA . 34617 1 288 . 1 . 1 44 44 SER CB C 13 63.5939 0.083 . . . . . . A 486 SER CB . 34617 1 289 . 1 . 1 44 44 SER N N 15 113.1615 0.023 . . . . . . A 486 SER N . 34617 1 290 . 1 . 1 45 45 LYS H H 1 7.3452 0.007 . . . . . . A 487 LYS H . 34617 1 291 . 1 . 1 45 45 LYS C C 13 176.4754 0.007 . . . . . . A 487 LYS C . 34617 1 292 . 1 . 1 45 45 LYS CA C 13 56.8303 0.036 . . . . . . A 487 LYS CA . 34617 1 293 . 1 . 1 45 45 LYS CB C 13 33.1961 0.040 . . . . . . A 487 LYS CB . 34617 1 294 . 1 . 1 45 45 LYS CG C 13 25.1084 0.040 . . . . . . A 487 LYS CG . 34617 1 295 . 1 . 1 45 45 LYS N N 15 119.6837 0.033 . . . . . . A 487 LYS N . 34617 1 296 . 1 . 1 46 46 GLU H H 1 7.4201 0.011 . . . . . . A 488 GLU H . 34617 1 297 . 1 . 1 46 46 GLU HA H 1 4.2443 0.014 . . . . . . A 488 GLU HA . 34617 1 298 . 1 . 1 46 46 GLU CA C 13 54.6685 0.030 . . . . . . A 488 GLU CA . 34617 1 299 . 1 . 1 46 46 GLU N N 15 117.4607 0.016 . . . . . . A 488 GLU N . 34617 1 300 . 1 . 1 47 47 GLN H H 1 8.1894 0.004 . . . . . . A 489 GLN H . 34617 1 301 . 1 . 1 47 47 GLN C C 13 174.9964 0.015 . . . . . . A 489 GLN C . 34617 1 302 . 1 . 1 47 47 GLN CA C 13 54.7061 0.040 . . . . . . A 489 GLN CA . 34617 1 303 . 1 . 1 47 47 GLN CB C 13 28.8496 0.040 . . . . . . A 489 GLN CB . 34617 1 304 . 1 . 1 47 47 GLN N N 15 119.6703 0.067 . . . . . . A 489 GLN N . 34617 1 305 . 1 . 1 48 48 PHE H H 1 8.1870 0.003 . . . . . . A 490 PHE H . 34617 1 306 . 1 . 1 48 48 PHE HA H 1 5.1226 0.005 . . . . . . A 490 PHE HA . 34617 1 307 . 1 . 1 48 48 PHE HB2 H 1 3.2761 0.008 . . . . . . A 490 PHE HB2 . 34617 1 308 . 1 . 1 48 48 PHE HB3 H 1 2.6890 0.008 . . . . . . A 490 PHE HB3 . 34617 1 309 . 1 . 1 48 48 PHE HD1 H 1 7.2342 0.010 . . . . . . A 490 PHE HD1 . 34617 1 310 . 1 . 1 48 48 PHE HD2 H 1 7.2342 0.010 . . . . . . A 490 PHE HD2 . 34617 1 311 . 1 . 1 48 48 PHE C C 13 176.1951 0.045 . . . . . . A 490 PHE C . 34617 1 312 . 1 . 1 48 48 PHE CA C 13 56.2876 0.080 . . . . . . A 490 PHE CA . 34617 1 313 . 1 . 1 48 48 PHE CB C 13 41.6034 0.074 . . . . . . A 490 PHE CB . 34617 1 314 . 1 . 1 48 48 PHE N N 15 121.9059 0.036 . . . . . . A 490 PHE N . 34617 1 315 . 1 . 1 49 49 ASN H H 1 9.0840 0.006 . . . . . . A 491 ASN H . 34617 1 316 . 1 . 1 49 49 ASN C C 13 175.5357 0.001 . . . . . . A 491 ASN C . 34617 1 317 . 1 . 1 49 49 ASN CA C 13 51.3394 0.002 . . . . . . A 491 ASN CA . 34617 1 318 . 1 . 1 49 49 ASN CB C 13 38.9170 0.052 . . . . . . A 491 ASN CB . 34617 1 319 . 1 . 1 49 49 ASN N N 15 118.7365 0.030 . . . . . . A 491 ASN N . 34617 1 320 . 1 . 1 50 50 GLU H H 1 8.6321 0.007 . . . . . . A 492 GLU H . 34617 1 321 . 1 . 1 50 50 GLU HA H 1 3.9660 0.005 . . . . . . A 492 GLU HA . 34617 1 322 . 1 . 1 50 50 GLU HB2 H 1 2.0370 0.003 . . . . . . A 492 GLU HB2 . 34617 1 323 . 1 . 1 50 50 GLU HB3 H 1 2.0370 0.003 . . . . . . A 492 GLU HB3 . 34617 1 324 . 1 . 1 50 50 GLU HG2 H 1 2.3688 0.006 . . . . . . A 492 GLU HG2 . 34617 1 325 . 1 . 1 50 50 GLU HG3 H 1 2.3449 0.006 . . . . . . A 492 GLU HG3 . 34617 1 326 . 1 . 1 50 50 GLU C C 13 178.7149 0.007 . . . . . . A 492 GLU C . 34617 1 327 . 1 . 1 50 50 GLU CA C 13 60.2536 0.054 . . . . . . A 492 GLU CA . 34617 1 328 . 1 . 1 50 50 GLU CB C 13 29.4088 0.099 . . . . . . A 492 GLU CB . 34617 1 329 . 1 . 1 50 50 GLU CG C 13 36.4452 0.081 . . . . . . A 492 GLU CG . 34617 1 330 . 1 . 1 50 50 GLU N N 15 117.0986 0.033 . . . . . . A 492 GLU N . 34617 1 331 . 1 . 1 51 51 ALA H H 1 8.2430 0.005 . . . . . . A 493 ALA H . 34617 1 332 . 1 . 1 51 51 ALA HA H 1 4.1660 0.006 . . . . . . A 493 ALA HA . 34617 1 333 . 1 . 1 51 51 ALA HB1 H 1 1.4290 0.004 . . . . . . A 493 ALA HB1 . 34617 1 334 . 1 . 1 51 51 ALA HB2 H 1 1.4290 0.004 . . . . . . A 493 ALA HB2 . 34617 1 335 . 1 . 1 51 51 ALA HB3 H 1 1.4290 0.004 . . . . . . A 493 ALA HB3 . 34617 1 336 . 1 . 1 51 51 ALA C C 13 181.2584 0.012 . . . . . . A 493 ALA C . 34617 1 337 . 1 . 1 51 51 ALA CA C 13 55.1165 0.057 . . . . . . A 493 ALA CA . 34617 1 338 . 1 . 1 51 51 ALA CB C 13 18.1540 0.046 . . . . . . A 493 ALA CB . 34617 1 339 . 1 . 1 51 51 ALA N N 15 123.4747 0.034 . . . . . . A 493 ALA N . 34617 1 340 . 1 . 1 52 52 GLN H H 1 8.6350 0.005 . . . . . . A 494 GLN H . 34617 1 341 . 1 . 1 52 52 GLN HA H 1 3.7648 0.014 . . . . . . A 494 GLN HA . 34617 1 342 . 1 . 1 52 52 GLN HB2 H 1 1.4213 0.010 . . . . . . A 494 GLN HB2 . 34617 1 343 . 1 . 1 52 52 GLN HB3 H 1 2.5943 0.010 . . . . . . A 494 GLN HB3 . 34617 1 344 . 1 . 1 52 52 GLN HG2 H 1 2.2229 0.004 . . . . . . A 494 GLN HG2 . 34617 1 345 . 1 . 1 52 52 GLN HG3 H 1 2.9251 0.004 . . . . . . A 494 GLN HG3 . 34617 1 346 . 1 . 1 52 52 GLN C C 13 177.8459 0.007 . . . . . . A 494 GLN C . 34617 1 347 . 1 . 1 52 52 GLN CA C 13 59.3686 0.029 . . . . . . A 494 GLN CA . 34617 1 348 . 1 . 1 52 52 GLN CB C 13 29.5447 0.042 . . . . . . A 494 GLN CB . 34617 1 349 . 1 . 1 52 52 GLN CG C 13 35.1503 0.006 . . . . . . A 494 GLN CG . 34617 1 350 . 1 . 1 52 52 GLN N N 15 118.4072 0.029 . . . . . . A 494 GLN N . 34617 1 351 . 1 . 1 53 53 LEU H H 1 8.5114 0.004 . . . . . . A 495 LEU H . 34617 1 352 . 1 . 1 53 53 LEU HB2 H 1 1.7663 0.003 . . . . . . A 495 LEU HB2 . 34617 1 353 . 1 . 1 53 53 LEU HB3 H 1 1.4112 0.004 . . . . . . A 495 LEU HB3 . 34617 1 354 . 1 . 1 53 53 LEU HD11 H 1 0.8938 0.002 . . . . . . A 495 LEU HD11 . 34617 1 355 . 1 . 1 53 53 LEU HD12 H 1 0.8938 0.002 . . . . . . A 495 LEU HD12 . 34617 1 356 . 1 . 1 53 53 LEU HD13 H 1 0.8938 0.002 . . . . . . A 495 LEU HD13 . 34617 1 357 . 1 . 1 53 53 LEU HD21 H 1 0.8938 0.002 . . . . . . A 495 LEU HD21 . 34617 1 358 . 1 . 1 53 53 LEU HD22 H 1 0.8938 0.002 . . . . . . A 495 LEU HD22 . 34617 1 359 . 1 . 1 53 53 LEU HD23 H 1 0.8938 0.002 . . . . . . A 495 LEU HD23 . 34617 1 360 . 1 . 1 53 53 LEU C C 13 178.7231 0.002 . . . . . . A 495 LEU C . 34617 1 361 . 1 . 1 53 53 LEU CA C 13 58.0814 0.015 . . . . . . A 495 LEU CA . 34617 1 362 . 1 . 1 53 53 LEU CB C 13 42.0514 0.047 . . . . . . A 495 LEU CB . 34617 1 363 . 1 . 1 53 53 LEU CD1 C 13 24.0492 0.040 . . . . . . A 495 LEU CD1 . 34617 1 364 . 1 . 1 53 53 LEU CD2 C 13 25.0236 0.040 . . . . . . A 495 LEU CD2 . 34617 1 365 . 1 . 1 53 53 LEU N N 15 118.1691 0.033 . . . . . . A 495 LEU N . 34617 1 366 . 1 . 1 54 54 ALA H H 1 8.1112 0.011 . . . . . . A 496 ALA H . 34617 1 367 . 1 . 1 54 54 ALA C C 13 180.3523 0.002 . . . . . . A 496 ALA C . 34617 1 368 . 1 . 1 54 54 ALA CA C 13 55.0664 0.034 . . . . . . A 496 ALA CA . 34617 1 369 . 1 . 1 54 54 ALA CB C 13 17.8875 0.036 . . . . . . A 496 ALA CB . 34617 1 370 . 1 . 1 54 54 ALA N N 15 120.1176 0.036 . . . . . . A 496 ALA N . 34617 1 371 . 1 . 1 55 55 LEU H H 1 7.4207 0.007 . . . . . . A 497 LEU H . 34617 1 372 . 1 . 1 55 55 LEU HA H 1 4.1997 0.005 . . . . . . A 497 LEU HA . 34617 1 373 . 1 . 1 55 55 LEU HB2 H 1 1.5201 0.002 . . . . . . A 497 LEU HB2 . 34617 1 374 . 1 . 1 55 55 LEU HB3 H 1 1.7883 0.002 . . . . . . A 497 LEU HB3 . 34617 1 375 . 1 . 1 55 55 LEU HD11 H 1 0.7662 0.005 . . . . . . A 497 LEU HD11 . 34617 1 376 . 1 . 1 55 55 LEU HD12 H 1 0.7662 0.005 . . . . . . A 497 LEU HD12 . 34617 1 377 . 1 . 1 55 55 LEU HD13 H 1 0.7662 0.005 . . . . . . A 497 LEU HD13 . 34617 1 378 . 1 . 1 55 55 LEU C C 13 178.2878 0.002 . . . . . . A 497 LEU C . 34617 1 379 . 1 . 1 55 55 LEU CA C 13 57.8097 0.034 . . . . . . A 497 LEU CA . 34617 1 380 . 1 . 1 55 55 LEU CB C 13 40.9261 0.065 . . . . . . A 497 LEU CB . 34617 1 381 . 1 . 1 55 55 LEU CD1 C 13 26.5717 0.030 . . . . . . A 497 LEU CD1 . 34617 1 382 . 1 . 1 55 55 LEU N N 15 118.9990 0.045 . . . . . . A 497 LEU N . 34617 1 383 . 1 . 1 56 56 ILE H H 1 8.2074 0.011 . . . . . . A 498 ILE H . 34617 1 384 . 1 . 1 56 56 ILE HA H 1 3.3365 0.012 . . . . . . A 498 ILE HA . 34617 1 385 . 1 . 1 56 56 ILE HB H 1 1.7987 0.021 . . . . . . A 498 ILE HB . 34617 1 386 . 1 . 1 56 56 ILE HG12 H 1 0.7175 0.002 . . . . . . A 498 ILE HG12 . 34617 1 387 . 1 . 1 56 56 ILE HG13 H 1 1.7866 0.002 . . . . . . A 498 ILE HG13 . 34617 1 388 . 1 . 1 56 56 ILE HG21 H 1 1.0919 0.002 . . . . . . A 498 ILE HG21 . 34617 1 389 . 1 . 1 56 56 ILE HG22 H 1 1.0919 0.002 . . . . . . A 498 ILE HG22 . 34617 1 390 . 1 . 1 56 56 ILE HG23 H 1 1.0919 0.002 . . . . . . A 498 ILE HG23 . 34617 1 391 . 1 . 1 56 56 ILE HD11 H 1 0.2404 0.009 . . . . . . A 498 ILE HD11 . 34617 1 392 . 1 . 1 56 56 ILE HD12 H 1 0.2404 0.009 . . . . . . A 498 ILE HD12 . 34617 1 393 . 1 . 1 56 56 ILE HD13 H 1 0.2404 0.009 . . . . . . A 498 ILE HD13 . 34617 1 394 . 1 . 1 56 56 ILE C C 13 177.2936 0.030 . . . . . . A 498 ILE C . 34617 1 395 . 1 . 1 56 56 ILE CA C 13 66.7002 0.063 . . . . . . A 498 ILE CA . 34617 1 396 . 1 . 1 56 56 ILE CB C 13 38.2617 0.069 . . . . . . A 498 ILE CB . 34617 1 397 . 1 . 1 56 56 ILE CG1 C 13 30.5923 0.025 . . . . . . A 498 ILE CG1 . 34617 1 398 . 1 . 1 56 56 ILE CG2 C 13 17.9375 0.047 . . . . . . A 498 ILE CG2 . 34617 1 399 . 1 . 1 56 56 ILE CD1 C 13 13.7965 0.066 . . . . . . A 498 ILE CD1 . 34617 1 400 . 1 . 1 56 56 ILE N N 15 119.0678 0.032 . . . . . . A 498 ILE N . 34617 1 401 . 1 . 1 57 57 ARG H H 1 8.3234 0.005 . . . . . . A 499 ARG H . 34617 1 402 . 1 . 1 57 57 ARG HA H 1 3.8608 0.003 . . . . . . A 499 ARG HA . 34617 1 403 . 1 . 1 57 57 ARG HG2 H 1 1.8672 0.006 . . . . . . A 499 ARG HG2 . 34617 1 404 . 1 . 1 57 57 ARG HG3 H 1 1.5900 0.006 . . . . . . A 499 ARG HG3 . 34617 1 405 . 1 . 1 57 57 ARG C C 13 178.7994 0.040 . . . . . . A 499 ARG C . 34617 1 406 . 1 . 1 57 57 ARG CA C 13 59.9710 0.040 . . . . . . A 499 ARG CA . 34617 1 407 . 1 . 1 57 57 ARG CB C 13 30.1060 0.033 . . . . . . A 499 ARG CB . 34617 1 408 . 1 . 1 57 57 ARG CG C 13 28.3530 0.068 . . . . . . A 499 ARG CG . 34617 1 409 . 1 . 1 57 57 ARG CD C 13 43.7529 0.030 . . . . . . A 499 ARG CD . 34617 1 410 . 1 . 1 57 57 ARG N N 15 116.7825 0.023 . . . . . . A 499 ARG N . 34617 1 411 . 1 . 1 58 58 ASP H H 1 7.8083 0.006 . . . . . . A 500 ASP H . 34617 1 412 . 1 . 1 58 58 ASP HA H 1 4.3871 0.005 . . . . . . A 500 ASP HA . 34617 1 413 . 1 . 1 58 58 ASP HB2 H 1 2.7883 0.005 . . . . . . A 500 ASP HB2 . 34617 1 414 . 1 . 1 58 58 ASP HB3 H 1 2.7883 0.005 . . . . . . A 500 ASP HB3 . 34617 1 415 . 1 . 1 58 58 ASP C C 13 178.0095 0.021 . . . . . . A 500 ASP C . 34617 1 416 . 1 . 1 58 58 ASP CA C 13 57.7301 0.060 . . . . . . A 500 ASP CA . 34617 1 417 . 1 . 1 58 58 ASP CB C 13 42.0297 0.044 . . . . . . A 500 ASP CB . 34617 1 418 . 1 . 1 58 58 ASP N N 15 120.6195 0.041 . . . . . . A 500 ASP N . 34617 1 419 . 1 . 1 59 59 ILE H H 1 8.5100 0.017 . . . . . . A 501 ILE H . 34617 1 420 . 1 . 1 59 59 ILE HA H 1 3.4583 0.003 . . . . . . A 501 ILE HA . 34617 1 421 . 1 . 1 59 59 ILE HD11 H 1 0.8989 0.005 . . . . . . A 501 ILE HD11 . 34617 1 422 . 1 . 1 59 59 ILE HD12 H 1 0.8989 0.005 . . . . . . A 501 ILE HD12 . 34617 1 423 . 1 . 1 59 59 ILE HD13 H 1 0.8989 0.005 . . . . . . A 501 ILE HD13 . 34617 1 424 . 1 . 1 59 59 ILE C C 13 178.6746 0.019 . . . . . . A 501 ILE C . 34617 1 425 . 1 . 1 59 59 ILE CA C 13 65.3840 0.060 . . . . . . A 501 ILE CA . 34617 1 426 . 1 . 1 59 59 ILE CB C 13 38.2700 0.040 . . . . . . A 501 ILE CB . 34617 1 427 . 1 . 1 59 59 ILE CD1 C 13 13.8577 0.040 . . . . . . A 501 ILE CD1 . 34617 1 428 . 1 . 1 59 59 ILE N N 15 119.2399 0.059 . . . . . . A 501 ILE N . 34617 1 429 . 1 . 1 60 60 ARG H H 1 8.1864 0.004 . . . . . . A 502 ARG H . 34617 1 430 . 1 . 1 60 60 ARG HA H 1 3.6346 0.006 . . . . . . A 502 ARG HA . 34617 1 431 . 1 . 1 60 60 ARG C C 13 177.7410 0.009 . . . . . . A 502 ARG C . 34617 1 432 . 1 . 1 60 60 ARG CA C 13 58.9211 0.048 . . . . . . A 502 ARG CA . 34617 1 433 . 1 . 1 60 60 ARG N N 15 118.8759 0.057 . . . . . . A 502 ARG N . 34617 1 434 . 1 . 1 61 61 ARG H H 1 7.8731 0.007 . . . . . . A 503 ARG H . 34617 1 435 . 1 . 1 61 61 ARG C C 13 178.3037 0.040 . . . . . . A 503 ARG C . 34617 1 436 . 1 . 1 61 61 ARG N N 15 117.8032 0.042 . . . . . . A 503 ARG N . 34617 1 437 . 1 . 1 62 62 ARG HA H 1 4.0197 0.002 . . . . . . A 504 ARG HA . 34617 1 438 . 1 . 1 62 62 ARG HB2 H 1 1.8814 0.007 . . . . . . A 504 ARG HB2 . 34617 1 439 . 1 . 1 62 62 ARG HB3 H 1 1.8814 0.007 . . . . . . A 504 ARG HB3 . 34617 1 440 . 1 . 1 62 62 ARG CA C 13 58.9187 0.085 . . . . . . A 504 ARG CA . 34617 1 441 . 1 . 1 62 62 ARG CB C 13 30.0458 0.075 . . . . . . A 504 ARG CB . 34617 1 442 . 1 . 1 63 63 GLY H H 1 8.0695 0.013 . . . . . . A 505 GLY H . 34617 1 443 . 1 . 1 63 63 GLY HA2 H 1 3.6901 0.008 . . . . . . A 505 GLY HA2 . 34617 1 444 . 1 . 1 63 63 GLY HA3 H 1 3.9320 0.008 . . . . . . A 505 GLY HA3 . 34617 1 445 . 1 . 1 63 63 GLY CA C 13 46.2236 0.055 . . . . . . A 505 GLY CA . 34617 1 446 . 1 . 1 63 63 GLY N N 15 106.9671 0.037 . . . . . . A 505 GLY N . 34617 1 447 . 1 . 1 64 64 LYS H H 1 7.9800 0.008 . . . . . . A 506 LYS H . 34617 1 448 . 1 . 1 64 64 LYS N N 15 120.6400 0.096 . . . . . . A 506 LYS N . 34617 1 449 . 1 . 1 66 66 LYS C C 13 177.0943 0.040 . . . . . . A 508 LYS C . 34617 1 450 . 1 . 1 66 66 LYS CB C 13 32.7266 0.040 . . . . . . A 508 LYS CB . 34617 1 451 . 1 . 1 67 67 VAL H H 1 7.9623 0.009 . . . . . . A 509 VAL H . 34617 1 452 . 1 . 1 67 67 VAL HA H 1 3.9633 0.010 . . . . . . A 509 VAL HA . 34617 1 453 . 1 . 1 67 67 VAL HG11 H 1 0.9104 0.008 . . . . . . A 509 VAL HG11 . 34617 1 454 . 1 . 1 67 67 VAL HG12 H 1 0.9104 0.008 . . . . . . A 509 VAL HG12 . 34617 1 455 . 1 . 1 67 67 VAL HG13 H 1 0.9104 0.008 . . . . . . A 509 VAL HG13 . 34617 1 456 . 1 . 1 67 67 VAL C C 13 176.4613 0.005 . . . . . . A 509 VAL C . 34617 1 457 . 1 . 1 67 67 VAL CA C 13 63.1729 0.071 . . . . . . A 509 VAL CA . 34617 1 458 . 1 . 1 67 67 VAL CB C 13 32.5164 0.070 . . . . . . A 509 VAL CB . 34617 1 459 . 1 . 1 67 67 VAL CG1 C 13 21.0934 0.002 . . . . . . A 509 VAL CG1 . 34617 1 460 . 1 . 1 67 67 VAL N N 15 120.6891 0.036 . . . . . . A 509 VAL N . 34617 1 461 . 1 . 1 68 68 ALA H H 1 8.2267 0.005 . . . . . . A 510 ALA H . 34617 1 462 . 1 . 1 68 68 ALA HB1 H 1 1.3727 0.002 . . . . . . A 510 ALA HB1 . 34617 1 463 . 1 . 1 68 68 ALA HB2 H 1 1.3727 0.002 . . . . . . A 510 ALA HB2 . 34617 1 464 . 1 . 1 68 68 ALA HB3 H 1 1.3727 0.002 . . . . . . A 510 ALA HB3 . 34617 1 465 . 1 . 1 68 68 ALA CA C 13 53.0504 0.051 . . . . . . A 510 ALA CA . 34617 1 466 . 1 . 1 68 68 ALA CB C 13 18.9071 0.002 . . . . . . A 510 ALA CB . 34617 1 467 . 1 . 1 68 68 ALA N N 15 126.6575 0.084 . . . . . . A 510 ALA N . 34617 1 468 . 1 . 1 69 69 ALA H H 1 8.1537 0.005 . . . . . . A 511 ALA H . 34617 1 469 . 1 . 1 69 69 ALA HA H 1 4.2364 0.002 . . . . . . A 511 ALA HA . 34617 1 470 . 1 . 1 69 69 ALA CA C 13 52.8539 0.052 . . . . . . A 511 ALA CA . 34617 1 471 . 1 . 1 69 69 ALA CB C 13 19.0117 0.078 . . . . . . A 511 ALA CB . 34617 1 472 . 1 . 1 69 69 ALA N N 15 122.6850 0.084 . . . . . . A 511 ALA N . 34617 1 473 . 1 . 1 70 70 GLN H H 1 8.2417 0.003 . . . . . . A 512 GLN H . 34617 1 474 . 1 . 1 70 70 GLN N N 15 118.8995 0.043 . . . . . . A 512 GLN N . 34617 1 475 . 1 . 1 76 76 LYS H H 1 8.2998 0.004 . . . . . . A 518 LYS H . 34617 1 476 . 1 . 1 76 76 LYS C C 13 176.4013 0.044 . . . . . . A 518 LYS C . 34617 1 477 . 1 . 1 76 76 LYS CA C 13 56.5207 0.040 . . . . . . A 518 LYS CA . 34617 1 478 . 1 . 1 76 76 LYS CB C 13 32.9793 0.040 . . . . . . A 518 LYS CB . 34617 1 479 . 1 . 1 76 76 LYS N N 15 123.1675 0.024 . . . . . . A 518 LYS N . 34617 1 480 . 1 . 1 77 77 LEU H H 1 8.2751 0.006 . . . . . . A 519 LEU H . 34617 1 481 . 1 . 1 77 77 LEU HA H 1 4.2281 0.005 . . . . . . A 519 LEU HA . 34617 1 482 . 1 . 1 77 77 LEU HB2 H 1 1.5511 0.005 . . . . . . A 519 LEU HB2 . 34617 1 483 . 1 . 1 77 77 LEU HB3 H 1 1.5511 0.005 . . . . . . A 519 LEU HB3 . 34617 1 484 . 1 . 1 77 77 LEU HD11 H 1 0.8050 0.006 . . . . . . A 519 LEU HD11 . 34617 1 485 . 1 . 1 77 77 LEU HD12 H 1 0.8050 0.006 . . . . . . A 519 LEU HD12 . 34617 1 486 . 1 . 1 77 77 LEU HD13 H 1 0.8050 0.006 . . . . . . A 519 LEU HD13 . 34617 1 487 . 1 . 1 77 77 LEU HD21 H 1 0.8050 0.006 . . . . . . A 519 LEU HD21 . 34617 1 488 . 1 . 1 77 77 LEU HD22 H 1 0.8050 0.006 . . . . . . A 519 LEU HD22 . 34617 1 489 . 1 . 1 77 77 LEU HD23 H 1 0.8050 0.006 . . . . . . A 519 LEU HD23 . 34617 1 490 . 1 . 1 77 77 LEU C C 13 177.1793 0.010 . . . . . . A 519 LEU C . 34617 1 491 . 1 . 1 77 77 LEU CA C 13 55.1621 0.051 . . . . . . A 519 LEU CA . 34617 1 492 . 1 . 1 77 77 LEU CB C 13 42.2006 0.069 . . . . . . A 519 LEU CB . 34617 1 493 . 1 . 1 77 77 LEU CD1 C 13 23.4347 0.070 . . . . . . A 519 LEU CD1 . 34617 1 494 . 1 . 1 77 77 LEU CD2 C 13 24.9795 0.070 . . . . . . A 519 LEU CD2 . 34617 1 495 . 1 . 1 77 77 LEU N N 15 123.7386 0.071 . . . . . . A 519 LEU N . 34617 1 496 . 1 . 1 78 78 GLU H H 1 8.3472 0.003 . . . . . . A 520 GLU H . 34617 1 497 . 1 . 1 78 78 GLU C C 13 175.8911 0.002 . . . . . . A 520 GLU C . 34617 1 498 . 1 . 1 78 78 GLU CA C 13 56.4408 0.006 . . . . . . A 520 GLU CA . 34617 1 499 . 1 . 1 78 78 GLU CB C 13 30.4327 0.013 . . . . . . A 520 GLU CB . 34617 1 500 . 1 . 1 78 78 GLU N N 15 121.0205 0.024 . . . . . . A 520 GLU N . 34617 1 501 . 1 . 1 79 79 ASN H H 1 8.4024 0.005 . . . . . . A 521 ASN H . 34617 1 502 . 1 . 1 79 79 ASN HA H 1 4.6592 0.005 . . . . . . A 521 ASN HA . 34617 1 503 . 1 . 1 79 79 ASN C C 13 174.5637 0.003 . . . . . . A 521 ASN C . 34617 1 504 . 1 . 1 79 79 ASN CA C 13 53.2733 0.029 . . . . . . A 521 ASN CA . 34617 1 505 . 1 . 1 79 79 ASN CB C 13 38.8473 0.003 . . . . . . A 521 ASN CB . 34617 1 506 . 1 . 1 79 79 ASN N N 15 119.2593 0.040 . . . . . . A 521 ASN N . 34617 1 507 . 1 . 1 80 80 ILE H H 1 8.0567 0.005 . . . . . . A 522 ILE H . 34617 1 508 . 1 . 1 80 80 ILE HA H 1 4.1475 0.005 . . . . . . A 522 ILE HA . 34617 1 509 . 1 . 1 80 80 ILE HB H 1 1.8312 0.008 . . . . . . A 522 ILE HB . 34617 1 510 . 1 . 1 80 80 ILE HG12 H 1 1.4064 0.010 . . . . . . A 522 ILE HG12 . 34617 1 511 . 1 . 1 80 80 ILE HG21 H 1 1.4064 0.010 . . . . . . A 522 ILE HG21 . 34617 1 512 . 1 . 1 80 80 ILE HG22 H 1 1.4064 0.010 . . . . . . A 522 ILE HG22 . 34617 1 513 . 1 . 1 80 80 ILE HG23 H 1 1.4064 0.010 . . . . . . A 522 ILE HG23 . 34617 1 514 . 1 . 1 80 80 ILE HD11 H 1 0.8140 0.012 . . . . . . A 522 ILE HD11 . 34617 1 515 . 1 . 1 80 80 ILE HD12 H 1 0.8140 0.012 . . . . . . A 522 ILE HD12 . 34617 1 516 . 1 . 1 80 80 ILE HD13 H 1 0.8140 0.012 . . . . . . A 522 ILE HD13 . 34617 1 517 . 1 . 1 80 80 ILE C C 13 175.3150 0.004 . . . . . . A 522 ILE C . 34617 1 518 . 1 . 1 80 80 ILE CA C 13 61.3428 0.016 . . . . . . A 522 ILE CA . 34617 1 519 . 1 . 1 80 80 ILE CB C 13 38.6588 0.092 . . . . . . A 522 ILE CB . 34617 1 520 . 1 . 1 80 80 ILE CG1 C 13 27.0192 0.030 . . . . . . A 522 ILE CG1 . 34617 1 521 . 1 . 1 80 80 ILE CG2 C 13 17.5275 0.030 . . . . . . A 522 ILE CG2 . 34617 1 522 . 1 . 1 80 80 ILE CD1 C 13 12.7433 0.029 . . . . . . A 522 ILE CD1 . 34617 1 523 . 1 . 1 80 80 ILE N N 15 121.6150 0.003 . . . . . . A 522 ILE N . 34617 1 524 . 1 . 1 81 81 VAL H H 1 7.7067 0.003 . . . . . . A 523 VAL H . 34617 1 525 . 1 . 1 81 81 VAL C C 13 180.8808 0.030 . . . . . . A 523 VAL C . 34617 1 526 . 1 . 1 81 81 VAL CA C 13 63.6797 0.030 . . . . . . A 523 VAL CA . 34617 1 527 . 1 . 1 81 81 VAL CB C 13 33.2729 0.030 . . . . . . A 523 VAL CB . 34617 1 528 . 1 . 1 81 81 VAL N N 15 128.3416 0.005 . . . . . . A 523 VAL N . 34617 1 stop_ save_