data_50219 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50219 _Entry.Title ; Mfd_RID ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-30 _Entry.Accession_date 2020-03-30 _Entry.Last_release_date 2020-03-30 _Entry.Original_release_date 2020-03-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Ashish Kawale . A. . 0000-0002-5074-680X 50219 2 Bjorn Burmann . M. . 0000-0002-3135-7964 50219 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry and Molecular Biology, University of Gothenburg' . 50219 2 . 'Wallenberg Centre for Molecular and Translational Medicine' . 50219 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50219 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 303 50219 '15N chemical shifts' 63 50219 '1H chemical shifts' 488 50219 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-10-12 . original BMRB . 50219 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50218 'UvrD CTD' 50219 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50219 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; UvrD helicase-RNA polymerase interactions are governed by UvrD's carboxy-terminal Tudor domain ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ashish Kawale . A. . . 50219 1 2 Bjorn Burmann . M. . . 50219 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'UvrD, Mfd, Tudor, TCR, DNA repair' 50219 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50219 _Assembly.ID 1 _Assembly.Name RID _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RID 1 $entity_1 . . yes native no no . . . 50219 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50219 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RNLAELHIGQPVVHLEHGVG RYAGMTTLEAGGITGEYLML TYANDAKLYVPVSSLHLISR YAGGAEENAPLHKLGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 472 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 1 472 ARG . 50219 1 2 473 ASN . 50219 1 3 474 LEU . 50219 1 4 475 ALA . 50219 1 5 476 GLU . 50219 1 6 477 LEU . 50219 1 7 478 HIS . 50219 1 8 479 ILE . 50219 1 9 480 GLY . 50219 1 10 481 GLN . 50219 1 11 482 PRO . 50219 1 12 483 VAL . 50219 1 13 484 VAL . 50219 1 14 485 HIS . 50219 1 15 486 LEU . 50219 1 16 487 GLU . 50219 1 17 488 HIS . 50219 1 18 489 GLY . 50219 1 19 490 VAL . 50219 1 20 491 GLY . 50219 1 21 492 ARG . 50219 1 22 493 TYR . 50219 1 23 494 ALA . 50219 1 24 495 GLY . 50219 1 25 496 MET . 50219 1 26 497 THR . 50219 1 27 498 THR . 50219 1 28 499 LEU . 50219 1 29 500 GLU . 50219 1 30 501 ALA . 50219 1 31 502 GLY . 50219 1 32 503 GLY . 50219 1 33 504 ILE . 50219 1 34 505 THR . 50219 1 35 506 GLY . 50219 1 36 507 GLU . 50219 1 37 508 TYR . 50219 1 38 509 LEU . 50219 1 39 510 MET . 50219 1 40 511 LEU . 50219 1 41 512 THR . 50219 1 42 513 TYR . 50219 1 43 514 ALA . 50219 1 44 515 ASN . 50219 1 45 516 ASP . 50219 1 46 517 ALA . 50219 1 47 518 LYS . 50219 1 48 519 LEU . 50219 1 49 520 TYR . 50219 1 50 521 VAL . 50219 1 51 522 PRO . 50219 1 52 523 VAL . 50219 1 53 524 SER . 50219 1 54 525 SER . 50219 1 55 526 LEU . 50219 1 56 527 HIS . 50219 1 57 528 LEU . 50219 1 58 529 ILE . 50219 1 59 530 SER . 50219 1 60 531 ARG . 50219 1 61 532 TYR . 50219 1 62 533 ALA . 50219 1 63 534 GLY . 50219 1 64 535 GLY . 50219 1 65 536 ALA . 50219 1 66 537 GLU . 50219 1 67 538 GLU . 50219 1 68 539 ASN . 50219 1 69 540 ALA . 50219 1 70 541 PRO . 50219 1 71 542 LEU . 50219 1 72 543 HIS . 50219 1 73 544 LYS . 50219 1 74 545 LEU . 50219 1 75 546 GLY . 50219 1 76 547 GLY . 50219 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 . ARG 1 1 50219 1 . ASN 2 2 50219 1 . LEU 3 3 50219 1 . ALA 4 4 50219 1 . GLU 5 5 50219 1 . LEU 6 6 50219 1 . HIS 7 7 50219 1 . ILE 8 8 50219 1 . GLY 9 9 50219 1 . GLN 10 10 50219 1 . PRO 11 11 50219 1 . VAL 12 12 50219 1 . VAL 13 13 50219 1 . HIS 14 14 50219 1 . LEU 15 15 50219 1 . GLU 16 16 50219 1 . HIS 17 17 50219 1 . GLY 18 18 50219 1 . VAL 19 19 50219 1 . GLY 20 20 50219 1 . ARG 21 21 50219 1 . TYR 22 22 50219 1 . ALA 23 23 50219 1 . GLY 24 24 50219 1 . MET 25 25 50219 1 . THR 26 26 50219 1 . THR 27 27 50219 1 . LEU 28 28 50219 1 . GLU 29 29 50219 1 . ALA 30 30 50219 1 . GLY 31 31 50219 1 . GLY 32 32 50219 1 . ILE 33 33 50219 1 . THR 34 34 50219 1 . GLY 35 35 50219 1 . GLU 36 36 50219 1 . TYR 37 37 50219 1 . LEU 38 38 50219 1 . MET 39 39 50219 1 . LEU 40 40 50219 1 . THR 41 41 50219 1 . TYR 42 42 50219 1 . ALA 43 43 50219 1 . ASN 44 44 50219 1 . ASP 45 45 50219 1 . ALA 46 46 50219 1 . LYS 47 47 50219 1 . LEU 48 48 50219 1 . TYR 49 49 50219 1 . VAL 50 50 50219 1 . PRO 51 51 50219 1 . VAL 52 52 50219 1 . SER 53 53 50219 1 . SER 54 54 50219 1 . LEU 55 55 50219 1 . HIS 56 56 50219 1 . LEU 57 57 50219 1 . ILE 58 58 50219 1 . SER 59 59 50219 1 . ARG 60 60 50219 1 . TYR 61 61 50219 1 . ALA 62 62 50219 1 . GLY 63 63 50219 1 . GLY 64 64 50219 1 . ALA 65 65 50219 1 . GLU 66 66 50219 1 . GLU 67 67 50219 1 . ASN 68 68 50219 1 . ALA 69 69 50219 1 . PRO 70 70 50219 1 . LEU 71 71 50219 1 . HIS 72 72 50219 1 . LYS 73 73 50219 1 . LEU 74 74 50219 1 . GLY 75 75 50219 1 . GLY 76 76 50219 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50219 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . mfd . 50219 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50219 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 StarTM (DE3)' . . plasmid . . pET28b(+) . . . 50219 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50219 _Sample.ID 1 _Sample.Name RID _Sample.Type solution _Sample.Sub_type . _Sample.Details ; [NaCl]: 137 mM [KCl]: 2.7 mM [Na2HPO4]: 10 mM [KH2PO4]: 1.8 mM ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RID '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 600 . . uM . . . . 50219 1 2 '1x PBS buffer' 'natural abundance' . . . . . . 152 . . mM . . . . 50219 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 50219 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pbs buffer' _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' 152 . mM 50219 1 pH 7.4 . pH 50219 1 pressure 1 . atm 50219 1 temperature 298 . K 50219 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50219 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.413 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50219 1 . 'data analysis' 50219 1 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 50219 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name bruker _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50219 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name bruker _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50219 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 13 '2D HBCBCGCDCEHE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 1 14 '2D HBCBCGCDHD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50219 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 50219 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IUPAC _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50219 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50219 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50219 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 50219 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RID _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50219 1 2 '2D 1H-13C HSQC aliphatic' . . . 50219 1 3 '2D 1H-13C HSQC aromatic' . . . 50219 1 4 '3D CBCA(CO)NH' . . . 50219 1 5 '3D HNCACB' . . . 50219 1 6 '3D HNCO' . . . 50219 1 7 '3D HCCH-TOCSY' . . . 50219 1 8 '3D H(CCO)NH' . . . 50219 1 9 '3D HBHA(CO)NH' . . . 50219 1 10 '3D 1H-15N NOESY' . . . 50219 1 11 '3D 1H-13C NOESY aliphatic' . . . 50219 1 12 '3D 1H-13C NOESY aromatic' . . . 50219 1 13 '2D HBCBCGCDCEHE' . . . 50219 1 14 '2D HBCBCGCDHD' . . . 50219 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50219 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ARG HA H 1 3.606 0.00 . . . . . . . 472 ARG HA . 50219 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.708 0.00 . . . . . . . 472 ARG HB# . 50219 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.708 0.00 . . . . . . . 472 ARG HB# . 50219 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.595 0.00 . . . . . . . 472 ARG HG# . 50219 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.595 0.00 . . . . . . . 472 ARG HG# . 50219 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.182 0.00 . . . . . . . 472 ARG HD# . 50219 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.182 0.00 . . . . . . . 472 ARG HD# . 50219 1 8 . 1 . 1 1 1 ARG CA C 13 56.474 0.00 . . . . . . . 472 ARG CA . 50219 1 9 . 1 . 1 1 1 ARG CB C 13 33.341 0.00 . . . . . . . 472 ARG CB . 50219 1 10 . 1 . 1 1 1 ARG CG C 13 26.944 0.00 . . . . . . . 472 ARG CG . 50219 1 11 . 1 . 1 1 1 ARG CD C 13 43.539 0.00 . . . . . . . 472 ARG CD . 50219 1 12 . 1 . 1 2 2 ASN HA H 1 4.735 0.00 . . . . . . . 473 ASN HA . 50219 1 13 . 1 . 1 2 2 ASN HB2 H 1 2.860 0.00 . . . . . . . 473 ASN HB2 . 50219 1 14 . 1 . 1 2 2 ASN HB3 H 1 2.780 0.00 . . . . . . . 473 ASN HB3 . 50219 1 15 . 1 . 1 2 2 ASN CA C 13 53.100 0.00 . . . . . . . 473 ASN CA . 50219 1 16 . 1 . 1 2 2 ASN CB C 13 39.070 0.01 . . . . . . . 473 ASN CB . 50219 1 17 . 1 . 1 3 3 LEU HA H 1 4.160 0.00 . . . . . . . 474 LEU HA . 50219 1 18 . 1 . 1 3 3 LEU HB2 H 1 1.639 0.00 . . . . . . . 474 LEU HB2 . 50219 1 19 . 1 . 1 3 3 LEU HB3 H 1 1.560 0.00 . . . . . . . 474 LEU HB3 . 50219 1 20 . 1 . 1 3 3 LEU HG H 1 1.649 0.00 . . . . . . . 474 LEU HG . 50219 1 21 . 1 . 1 3 3 LEU HD11 H 1 0.895 0.00 . . . . . . . 474 LEU HD1# . 50219 1 22 . 1 . 1 3 3 LEU HD12 H 1 0.895 0.00 . . . . . . . 474 LEU HD1# . 50219 1 23 . 1 . 1 3 3 LEU HD13 H 1 0.895 0.00 . . . . . . . 474 LEU HD1# . 50219 1 24 . 1 . 1 3 3 LEU HD21 H 1 0.807 0.00 . . . . . . . 474 LEU HD2# . 50219 1 25 . 1 . 1 3 3 LEU HD22 H 1 0.807 0.00 . . . . . . . 474 LEU HD2# . 50219 1 26 . 1 . 1 3 3 LEU HD23 H 1 0.807 0.00 . . . . . . . 474 LEU HD2# . 50219 1 27 . 1 . 1 3 3 LEU C C 13 177.467 0.00 . . . . . . . 474 LEU CO . 50219 1 28 . 1 . 1 3 3 LEU CA C 13 55.876 0.00 . . . . . . . 474 LEU CA . 50219 1 29 . 1 . 1 3 3 LEU CB C 13 41.901 0.01 . . . . . . . 474 LEU CB . 50219 1 30 . 1 . 1 3 3 LEU CG C 13 27.143 0.00 . . . . . . . 474 LEU CG . 50219 1 31 . 1 . 1 3 3 LEU CD1 C 13 25.427 0.00 . . . . . . . 474 LEU CD1 . 50219 1 32 . 1 . 1 3 3 LEU CD2 C 13 23.738 0.00 . . . . . . . 474 LEU CD2 . 50219 1 33 . 1 . 1 4 4 ALA H H 1 8.134 0.00 . . . . . . . 475 ALA HN . 50219 1 34 . 1 . 1 4 4 ALA HA H 1 4.202 0.00 . . . . . . . 475 ALA HA . 50219 1 35 . 1 . 1 4 4 ALA HB1 H 1 1.391 0.00 . . . . . . . 475 ALA HB# . 50219 1 36 . 1 . 1 4 4 ALA HB2 H 1 1.391 0.00 . . . . . . . 475 ALA HB# . 50219 1 37 . 1 . 1 4 4 ALA HB3 H 1 1.391 0.00 . . . . . . . 475 ALA HB# . 50219 1 38 . 1 . 1 4 4 ALA C C 13 177.915 0.03 . . . . . . . 475 ALA CO . 50219 1 39 . 1 . 1 4 4 ALA CA C 13 53.289 0.00 . . . . . . . 475 ALA CA . 50219 1 40 . 1 . 1 4 4 ALA CB C 13 19.089 0.00 . . . . . . . 475 ALA CB . 50219 1 41 . 1 . 1 4 4 ALA N N 15 122.823 0.07 . . . . . . . 475 ALA N . 50219 1 42 . 1 . 1 5 5 GLU H H 1 7.977 0.01 . . . . . . . 476 GLU HN . 50219 1 43 . 1 . 1 5 5 GLU HB2 H 1 2.072 0.00 . . . . . . . 476 GLU HB2 . 50219 1 44 . 1 . 1 5 5 GLU HB3 H 1 1.912 0.00 . . . . . . . 476 GLU HB3 . 50219 1 45 . 1 . 1 5 5 GLU HG2 H 1 2.203 0.00 . . . . . . . 476 GLU HG# . 50219 1 46 . 1 . 1 5 5 GLU HG3 H 1 2.203 0.00 . . . . . . . 476 GLU HG# . 50219 1 47 . 1 . 1 5 5 GLU C C 13 175.990 0.00 . . . . . . . 476 GLU CO . 50219 1 48 . 1 . 1 5 5 GLU CB C 13 29.884 0.00 . . . . . . . 476 GLU CB . 50219 1 49 . 1 . 1 5 5 GLU CG C 13 36.451 0.00 . . . . . . . 476 GLU CG . 50219 1 50 . 1 . 1 5 5 GLU N N 15 117.554 0.01 . . . . . . . 476 GLU N . 50219 1 51 . 1 . 1 6 6 LEU H H 1 7.433 0.00 . . . . . . . 477 LEU HN . 50219 1 52 . 1 . 1 6 6 LEU HA H 1 4.417 0.00 . . . . . . . 477 LEU HA . 50219 1 53 . 1 . 1 6 6 LEU HB2 H 1 0.899 0.00 . . . . . . . 477 LEU HB2 . 50219 1 54 . 1 . 1 6 6 LEU HB3 H 1 0.516 0.00 . . . . . . . 477 LEU HB3 . 50219 1 55 . 1 . 1 6 6 LEU HG H 1 1.287 0.00 . . . . . . . 477 LEU HG . 50219 1 56 . 1 . 1 6 6 LEU HD11 H 1 0.328 0.00 . . . . . . . 477 LEU HD1# . 50219 1 57 . 1 . 1 6 6 LEU HD12 H 1 0.328 0.00 . . . . . . . 477 LEU HD1# . 50219 1 58 . 1 . 1 6 6 LEU HD13 H 1 0.328 0.00 . . . . . . . 477 LEU HD1# . 50219 1 59 . 1 . 1 6 6 LEU HD21 H 1 0.414 0.00 . . . . . . . 477 LEU HD2# . 50219 1 60 . 1 . 1 6 6 LEU HD22 H 1 0.414 0.00 . . . . . . . 477 LEU HD2# . 50219 1 61 . 1 . 1 6 6 LEU HD23 H 1 0.414 0.00 . . . . . . . 477 LEU HD2# . 50219 1 62 . 1 . 1 6 6 LEU C C 13 176.155 0.00 . . . . . . . 477 LEU CO . 50219 1 63 . 1 . 1 6 6 LEU CA C 13 54.404 0.00 . . . . . . . 477 LEU CA . 50219 1 64 . 1 . 1 6 6 LEU CB C 13 43.437 0.00 . . . . . . . 477 LEU CB . 50219 1 65 . 1 . 1 6 6 LEU CG C 13 26.436 0.00 . . . . . . . 477 LEU CG . 50219 1 66 . 1 . 1 6 6 LEU CD1 C 13 25.580 0.00 . . . . . . . 477 LEU CD1 . 50219 1 67 . 1 . 1 6 6 LEU CD2 C 13 23.444 0.00 . . . . . . . 477 LEU CD2 . 50219 1 68 . 1 . 1 6 6 LEU N N 15 122.482 0.00 . . . . . . . 477 LEU N . 50219 1 69 . 1 . 1 7 7 HIS H H 1 8.293 0.00 . . . . . . . 478 HIS HN . 50219 1 70 . 1 . 1 7 7 HIS HA H 1 5.028 0.00 . . . . . . . 478 HIS HA . 50219 1 71 . 1 . 1 7 7 HIS HB2 H 1 3.119 0.00 . . . . . . . 478 HIS HB2 . 50219 1 72 . 1 . 1 7 7 HIS HB3 H 1 3.066 0.00 . . . . . . . 478 HIS HB3 . 50219 1 73 . 1 . 1 7 7 HIS HD2 H 1 7.001 0.00 . . . . . . . 478 HIS HD2 . 50219 1 74 . 1 . 1 7 7 HIS C C 13 175.966 0.01 . . . . . . . 478 HIS CO . 50219 1 75 . 1 . 1 7 7 HIS CA C 13 54.190 0.00 . . . . . . . 478 HIS CA . 50219 1 76 . 1 . 1 7 7 HIS CB C 13 32.386 0.00 . . . . . . . 478 HIS CB . 50219 1 77 . 1 . 1 7 7 HIS CD2 C 13 121.296 0.00 . . . . . . . 478 HIS CD2 . 50219 1 78 . 1 . 1 7 7 HIS N N 15 120.711 0.05 . . . . . . . 478 HIS N . 50219 1 79 . 1 . 1 8 8 ILE H H 1 8.859 0.01 . . . . . . . 479 ILE HN . 50219 1 80 . 1 . 1 8 8 ILE HA H 1 3.682 0.00 . . . . . . . 479 ILE HA . 50219 1 81 . 1 . 1 8 8 ILE HB H 1 1.890 0.00 . . . . . . . 479 ILE HB . 50219 1 82 . 1 . 1 8 8 ILE HG12 H 1 1.611 0.00 . . . . . . . 479 ILE HG12 . 50219 1 83 . 1 . 1 8 8 ILE HG13 H 1 1.140 0.00 . . . . . . . 479 ILE HG13 . 50219 1 84 . 1 . 1 8 8 ILE HG21 H 1 0.859 0.00 . . . . . . . 479 ILE HG2# . 50219 1 85 . 1 . 1 8 8 ILE HG22 H 1 0.859 0.00 . . . . . . . 479 ILE HG2# . 50219 1 86 . 1 . 1 8 8 ILE HG23 H 1 0.859 0.00 . . . . . . . 479 ILE HG2# . 50219 1 87 . 1 . 1 8 8 ILE HD11 H 1 0.681 0.00 . . . . . . . 479 ILE HD1# . 50219 1 88 . 1 . 1 8 8 ILE HD12 H 1 0.681 0.00 . . . . . . . 479 ILE HD1# . 50219 1 89 . 1 . 1 8 8 ILE HD13 H 1 0.681 0.00 . . . . . . . 479 ILE HD1# . 50219 1 90 . 1 . 1 8 8 ILE C C 13 177.965 0.01 . . . . . . . 479 ILE CO . 50219 1 91 . 1 . 1 8 8 ILE CA C 13 63.230 0.00 . . . . . . . 479 ILE CA . 50219 1 92 . 1 . 1 8 8 ILE CB C 13 36.318 0.00 . . . . . . . 479 ILE CB . 50219 1 93 . 1 . 1 8 8 ILE CG1 C 13 28.176 0.03 . . . . . . . 479 ILE CG1 . 50219 1 94 . 1 . 1 8 8 ILE CG2 C 13 17.233 0.00 . . . . . . . 479 ILE CG2 . 50219 1 95 . 1 . 1 8 8 ILE CD1 C 13 11.285 0.00 . . . . . . . 479 ILE CD1 . 50219 1 96 . 1 . 1 8 8 ILE N N 15 124.499 0.02 . . . . . . . 479 ILE N . 50219 1 97 . 1 . 1 9 9 GLY H H 1 9.302 0.00 . . . . . . . 480 GLY HN . 50219 1 98 . 1 . 1 9 9 GLY HA2 H 1 4.520 0.00 . . . . . . . 480 GLY HA2 . 50219 1 99 . 1 . 1 9 9 GLY HA3 H 1 3.566 0.00 . . . . . . . 480 GLY HA3 . 50219 1 100 . 1 . 1 9 9 GLY C C 13 174.333 0.01 . . . . . . . 480 GLY CO . 50219 1 101 . 1 . 1 9 9 GLY CA C 13 44.776 0.00 . . . . . . . 480 GLY CA . 50219 1 102 . 1 . 1 9 9 GLY N N 15 116.846 0.01 . . . . . . . 480 GLY N . 50219 1 103 . 1 . 1 10 10 GLN H H 1 8.326 0.00 . . . . . . . 481 GLN HN . 50219 1 104 . 1 . 1 10 10 GLN HA H 1 4.509 0.00 . . . . . . . 481 GLN HA . 50219 1 105 . 1 . 1 10 10 GLN HB2 H 1 2.015 0.00 . . . . . . . 481 GLN HB2 . 50219 1 106 . 1 . 1 10 10 GLN HB3 H 1 1.953 0.00 . . . . . . . 481 GLN HB3 . 50219 1 107 . 1 . 1 10 10 GLN HG2 H 1 2.560 0.00 . . . . . . . 481 GLN HG2 . 50219 1 108 . 1 . 1 10 10 GLN HG3 H 1 2.441 0.00 . . . . . . . 481 GLN HG3 . 50219 1 109 . 1 . 1 10 10 GLN CA C 13 55.064 0.00 . . . . . . . 481 GLN CA . 50219 1 110 . 1 . 1 10 10 GLN CB C 13 30.248 0.01 . . . . . . . 481 GLN CB . 50219 1 111 . 1 . 1 10 10 GLN CG C 13 33.623 0.00 . . . . . . . 481 GLN CG . 50219 1 112 . 1 . 1 10 10 GLN N N 15 123.039 0.02 . . . . . . . 481 GLN N . 50219 1 113 . 1 . 1 11 11 PRO HA H 1 5.136 0.00 . . . . . . . 482 PRO HA . 50219 1 114 . 1 . 1 11 11 PRO HB2 H 1 1.689 0.00 . . . . . . . 482 PRO HB2 . 50219 1 115 . 1 . 1 11 11 PRO HB3 H 1 1.626 0.00 . . . . . . . 482 PRO HB3 . 50219 1 116 . 1 . 1 11 11 PRO HG2 H 1 2.166 0.00 . . . . . . . 482 PRO HG2 . 50219 1 117 . 1 . 1 11 11 PRO HG3 H 1 1.733 0.00 . . . . . . . 482 PRO HG3 . 50219 1 118 . 1 . 1 11 11 PRO HD2 H 1 4.069 0.00 . . . . . . . 482 PRO HD2 . 50219 1 119 . 1 . 1 11 11 PRO HD3 H 1 3.773 0.00 . . . . . . . 482 PRO HD3 . 50219 1 120 . 1 . 1 11 11 PRO C C 13 175.621 0.00 . . . . . . . 482 PRO CO . 50219 1 121 . 1 . 1 11 11 PRO CA C 13 62.784 0.08 . . . . . . . 482 PRO CA . 50219 1 122 . 1 . 1 11 11 PRO CB C 13 31.707 0.00 . . . . . . . 482 PRO CB . 50219 1 123 . 1 . 1 11 11 PRO CG C 13 28.366 0.00 . . . . . . . 482 PRO CG . 50219 1 124 . 1 . 1 11 11 PRO CD C 13 50.993 0.02 . . . . . . . 482 PRO CD . 50219 1 125 . 1 . 1 12 12 VAL H H 1 8.075 0.01 . . . . . . . 483 VAL HN . 50219 1 126 . 1 . 1 12 12 VAL HA H 1 4.588 0.00 . . . . . . . 483 VAL HA . 50219 1 127 . 1 . 1 12 12 VAL HB H 1 1.937 0.00 . . . . . . . 483 VAL HB . 50219 1 128 . 1 . 1 12 12 VAL HG11 H 1 0.851 0.00 . . . . . . . 483 VAL HG1# . 50219 1 129 . 1 . 1 12 12 VAL HG12 H 1 0.851 0.00 . . . . . . . 483 VAL HG1# . 50219 1 130 . 1 . 1 12 12 VAL HG13 H 1 0.851 0.00 . . . . . . . 483 VAL HG1# . 50219 1 131 . 1 . 1 12 12 VAL HG21 H 1 0.801 0.00 . . . . . . . 483 VAL HG2# . 50219 1 132 . 1 . 1 12 12 VAL HG22 H 1 0.801 0.00 . . . . . . . 483 VAL HG2# . 50219 1 133 . 1 . 1 12 12 VAL HG23 H 1 0.801 0.00 . . . . . . . 483 VAL HG2# . 50219 1 134 . 1 . 1 12 12 VAL C C 13 172.633 0.01 . . . . . . . 483 VAL CO . 50219 1 135 . 1 . 1 12 12 VAL CA C 13 60.191 0.03 . . . . . . . 483 VAL CA . 50219 1 136 . 1 . 1 12 12 VAL CB C 13 36.395 0.00 . . . . . . . 483 VAL CB . 50219 1 137 . 1 . 1 12 12 VAL CG1 C 13 23.308 0.00 . . . . . . . 483 VAL CG1 . 50219 1 138 . 1 . 1 12 12 VAL CG2 C 13 21.132 0.00 . . . . . . . 483 VAL CG2 . 50219 1 139 . 1 . 1 12 12 VAL N N 15 120.010 0.05 . . . . . . . 483 VAL N . 50219 1 140 . 1 . 1 13 13 VAL H H 1 9.022 0.00 . . . . . . . 484 VAL HN . 50219 1 141 . 1 . 1 13 13 VAL HA H 1 4.306 0.00 . . . . . . . 484 VAL HA . 50219 1 142 . 1 . 1 13 13 VAL HB H 1 2.050 0.00 . . . . . . . 484 VAL HB . 50219 1 143 . 1 . 1 13 13 VAL HG11 H 1 1.056 0.00 . . . . . . . 484 VAL HG1# . 50219 1 144 . 1 . 1 13 13 VAL HG12 H 1 1.056 0.00 . . . . . . . 484 VAL HG1# . 50219 1 145 . 1 . 1 13 13 VAL HG13 H 1 1.056 0.00 . . . . . . . 484 VAL HG1# . 50219 1 146 . 1 . 1 13 13 VAL HG21 H 1 0.838 0.00 . . . . . . . 484 VAL HG2# . 50219 1 147 . 1 . 1 13 13 VAL HG22 H 1 0.838 0.00 . . . . . . . 484 VAL HG2# . 50219 1 148 . 1 . 1 13 13 VAL HG23 H 1 0.838 0.00 . . . . . . . 484 VAL HG2# . 50219 1 149 . 1 . 1 13 13 VAL C C 13 175.075 0.01 . . . . . . . 484 VAL CO . 50219 1 150 . 1 . 1 13 13 VAL CA C 13 61.725 0.05 . . . . . . . 484 VAL CA . 50219 1 151 . 1 . 1 13 13 VAL CB C 13 33.697 0.00 . . . . . . . 484 VAL CB . 50219 1 152 . 1 . 1 13 13 VAL CG1 C 13 22.103 0.00 . . . . . . . 484 VAL CG1 . 50219 1 153 . 1 . 1 13 13 VAL CG2 C 13 21.483 0.00 . . . . . . . 484 VAL CG2 . 50219 1 154 . 1 . 1 13 13 VAL N N 15 123.377 0.02 . . . . . . . 484 VAL N . 50219 1 155 . 1 . 1 14 14 HIS H H 1 8.931 0.01 . . . . . . . 485 HIS HN . 50219 1 156 . 1 . 1 14 14 HIS HA H 1 5.237 0.00 . . . . . . . 485 HIS HA . 50219 1 157 . 1 . 1 14 14 HIS HB2 H 1 3.292 0.00 . . . . . . . 485 HIS HB2 . 50219 1 158 . 1 . 1 14 14 HIS HB3 H 1 2.883 0.00 . . . . . . . 485 HIS HB3 . 50219 1 159 . 1 . 1 14 14 HIS HD2 H 1 6.734 0.00 . . . . . . . 485 HIS HD2 . 50219 1 160 . 1 . 1 14 14 HIS C C 13 177.808 0.00 . . . . . . . 485 HIS CO . 50219 1 161 . 1 . 1 14 14 HIS CA C 13 55.442 0.03 . . . . . . . 485 HIS CA . 50219 1 162 . 1 . 1 14 14 HIS CB C 13 34.289 0.00 . . . . . . . 485 HIS CB . 50219 1 163 . 1 . 1 14 14 HIS CD2 C 13 117.558 0.00 . . . . . . . 485 HIS CD2 . 50219 1 164 . 1 . 1 14 14 HIS N N 15 130.054 0.05 . . . . . . . 485 HIS N . 50219 1 165 . 1 . 1 15 15 LEU H H 1 8.671 0.00 . . . . . . . 486 LEU HN . 50219 1 166 . 1 . 1 15 15 LEU HA H 1 3.969 0.00 . . . . . . . 486 LEU HA . 50219 1 167 . 1 . 1 15 15 LEU HB2 H 1 1.598 0.00 . . . . . . . 486 LEU HB2 . 50219 1 168 . 1 . 1 15 15 LEU HB3 H 1 1.548 0.00 . . . . . . . 486 LEU HB3 . 50219 1 169 . 1 . 1 15 15 LEU HG H 1 1.647 0.00 . . . . . . . 486 LEU HG . 50219 1 170 . 1 . 1 15 15 LEU HD11 H 1 0.877 0.00 . . . . . . . 486 LEU HD1# . 50219 1 171 . 1 . 1 15 15 LEU HD12 H 1 0.877 0.00 . . . . . . . 486 LEU HD1# . 50219 1 172 . 1 . 1 15 15 LEU HD13 H 1 0.877 0.00 . . . . . . . 486 LEU HD1# . 50219 1 173 . 1 . 1 15 15 LEU HD21 H 1 0.932 0.00 . . . . . . . 486 LEU HD2# . 50219 1 174 . 1 . 1 15 15 LEU HD22 H 1 0.932 0.00 . . . . . . . 486 LEU HD2# . 50219 1 175 . 1 . 1 15 15 LEU HD23 H 1 0.932 0.00 . . . . . . . 486 LEU HD2# . 50219 1 176 . 1 . 1 15 15 LEU C C 13 177.730 0.00 . . . . . . . 486 LEU CO . 50219 1 177 . 1 . 1 15 15 LEU CA C 13 58.741 0.00 . . . . . . . 486 LEU CA . 50219 1 178 . 1 . 1 15 15 LEU CB C 13 43.675 0.01 . . . . . . . 486 LEU CB . 50219 1 179 . 1 . 1 15 15 LEU CG C 13 27.131 0.00 . . . . . . . 486 LEU CG . 50219 1 180 . 1 . 1 15 15 LEU CD1 C 13 24.934 0.00 . . . . . . . 486 LEU CD1 . 50219 1 181 . 1 . 1 15 15 LEU CD2 C 13 24.358 0.00 . . . . . . . 486 LEU CD2 . 50219 1 182 . 1 . 1 15 15 LEU N N 15 130.188 0.01 . . . . . . . 486 LEU N . 50219 1 183 . 1 . 1 16 16 GLU H H 1 9.875 0.00 . . . . . . . 487 GLU HN . 50219 1 184 . 1 . 1 16 16 GLU HA H 1 4.359 0.00 . . . . . . . 487 GLU HA . 50219 1 185 . 1 . 1 16 16 GLU HB2 H 1 1.659 0.00 . . . . . . . 487 GLU HB2 . 50219 1 186 . 1 . 1 16 16 GLU HB3 H 1 1.556 0.00 . . . . . . . 487 GLU HB3 . 50219 1 187 . 1 . 1 16 16 GLU HG2 H 1 2.075 0.00 . . . . . . . 487 GLU HG2 . 50219 1 188 . 1 . 1 16 16 GLU HG3 H 1 1.842 0.00 . . . . . . . 487 GLU HG3 . 50219 1 189 . 1 . 1 16 16 GLU C C 13 178.291 0.02 . . . . . . . 487 GLU CO . 50219 1 190 . 1 . 1 16 16 GLU CA C 13 57.203 0.00 . . . . . . . 487 GLU CA . 50219 1 191 . 1 . 1 16 16 GLU CB C 13 31.554 0.01 . . . . . . . 487 GLU CB . 50219 1 192 . 1 . 1 16 16 GLU CG C 13 36.349 0.02 . . . . . . . 487 GLU CG . 50219 1 193 . 1 . 1 16 16 GLU N N 15 117.389 0.01 . . . . . . . 487 GLU N . 50219 1 194 . 1 . 1 17 17 HIS H H 1 7.550 0.00 . . . . . . . 488 HIS HN . 50219 1 195 . 1 . 1 17 17 HIS HA H 1 4.540 0.00 . . . . . . . 488 HIS HA . 50219 1 196 . 1 . 1 17 17 HIS HB2 H 1 2.619 0.00 . . . . . . . 488 HIS HB2 . 50219 1 197 . 1 . 1 17 17 HIS HB3 H 1 2.242 0.00 . . . . . . . 488 HIS HB3 . 50219 1 198 . 1 . 1 17 17 HIS C C 13 175.521 0.01 . . . . . . . 488 HIS CO . 50219 1 199 . 1 . 1 17 17 HIS CA C 13 57.387 0.00 . . . . . . . 488 HIS CA . 50219 1 200 . 1 . 1 17 17 HIS CB C 13 31.842 0.03 . . . . . . . 488 HIS CB . 50219 1 201 . 1 . 1 17 17 HIS N N 15 116.696 0.01 . . . . . . . 488 HIS N . 50219 1 202 . 1 . 1 18 18 GLY H H 1 8.712 0.00 . . . . . . . 489 GLY HN . 50219 1 203 . 1 . 1 18 18 GLY HA2 H 1 4.181 0.00 . . . . . . . 489 GLY HA2 . 50219 1 204 . 1 . 1 18 18 GLY HA3 H 1 3.682 0.00 . . . . . . . 489 GLY HA3 . 50219 1 205 . 1 . 1 18 18 GLY C C 13 177.631 0.00 . . . . . . . 489 GLY CO . 50219 1 206 . 1 . 1 18 18 GLY CA C 13 45.167 0.01 . . . . . . . 489 GLY CA . 50219 1 207 . 1 . 1 18 18 GLY N N 15 107.767 0.01 . . . . . . . 489 GLY N . 50219 1 208 . 1 . 1 19 19 VAL HA H 1 4.500 0.00 . . . . . . . 490 VAL HA . 50219 1 209 . 1 . 1 19 19 VAL HB H 1 1.804 0.00 . . . . . . . 490 VAL HB . 50219 1 210 . 1 . 1 19 19 VAL HG11 H 1 1.100 0.00 . . . . . . . 490 VAL HG1# . 50219 1 211 . 1 . 1 19 19 VAL HG12 H 1 1.100 0.00 . . . . . . . 490 VAL HG1# . 50219 1 212 . 1 . 1 19 19 VAL HG13 H 1 1.100 0.00 . . . . . . . 490 VAL HG1# . 50219 1 213 . 1 . 1 19 19 VAL HG21 H 1 0.653 0.00 . . . . . . . 490 VAL HG2# . 50219 1 214 . 1 . 1 19 19 VAL HG22 H 1 0.653 0.00 . . . . . . . 490 VAL HG2# . 50219 1 215 . 1 . 1 19 19 VAL HG23 H 1 0.653 0.00 . . . . . . . 490 VAL HG2# . 50219 1 216 . 1 . 1 19 19 VAL C C 13 174.396 0.00 . . . . . . . 490 VAL CO . 50219 1 217 . 1 . 1 19 19 VAL CA C 13 64.481 0.02 . . . . . . . 490 VAL CA . 50219 1 218 . 1 . 1 19 19 VAL CB C 13 31.238 0.00 . . . . . . . 490 VAL CB . 50219 1 219 . 1 . 1 19 19 VAL CG1 C 13 22.349 0.00 . . . . . . . 490 VAL CG1 . 50219 1 220 . 1 . 1 19 19 VAL CG2 C 13 22.687 0.00 . . . . . . . 490 VAL CG2 . 50219 1 221 . 1 . 1 20 20 GLY H H 1 8.455 0.00 . . . . . . . 491 GLY HN . 50219 1 222 . 1 . 1 20 20 GLY HA2 H 1 4.196 0.00 . . . . . . . 491 GLY HA2 . 50219 1 223 . 1 . 1 20 20 GLY HA3 H 1 2.251 0.00 . . . . . . . 491 GLY HA3 . 50219 1 224 . 1 . 1 20 20 GLY C C 13 175.660 0.03 . . . . . . . 491 GLY CO . 50219 1 225 . 1 . 1 20 20 GLY CA C 13 43.370 0.01 . . . . . . . 491 GLY CA . 50219 1 226 . 1 . 1 20 20 GLY N N 15 116.591 0.03 . . . . . . . 491 GLY N . 50219 1 227 . 1 . 1 21 21 ARG H H 1 9.056 0.00 . . . . . . . 492 ARG HN . 50219 1 228 . 1 . 1 21 21 ARG HA H 1 4.959 0.00 . . . . . . . 492 ARG HA . 50219 1 229 . 1 . 1 21 21 ARG HB2 H 1 1.709 0.00 . . . . . . . 492 ARG HB2 . 50219 1 230 . 1 . 1 21 21 ARG HB3 H 1 1.190 0.00 . . . . . . . 492 ARG HB3 . 50219 1 231 . 1 . 1 21 21 ARG HG2 H 1 1.484 0.00 . . . . . . . 492 ARG HG2 . 50219 1 232 . 1 . 1 21 21 ARG HG3 H 1 1.182 0.00 . . . . . . . 492 ARG HG3 . 50219 1 233 . 1 . 1 21 21 ARG HD2 H 1 3.088 0.00 . . . . . . . 492 ARG HD2 . 50219 1 234 . 1 . 1 21 21 ARG HD3 H 1 2.957 0.00 . . . . . . . 492 ARG HD3 . 50219 1 235 . 1 . 1 21 21 ARG C C 13 176.376 0.00 . . . . . . . 492 ARG CO . 50219 1 236 . 1 . 1 21 21 ARG CA C 13 52.986 0.05 . . . . . . . 492 ARG CA . 50219 1 237 . 1 . 1 21 21 ARG CB C 13 32.454 0.02 . . . . . . . 492 ARG CB . 50219 1 238 . 1 . 1 21 21 ARG CG C 13 26.911 0.01 . . . . . . . 492 ARG CG . 50219 1 239 . 1 . 1 21 21 ARG CD C 13 42.311 0.00 . . . . . . . 492 ARG CD . 50219 1 240 . 1 . 1 21 21 ARG N N 15 121.966 0.03 . . . . . . . 492 ARG N . 50219 1 241 . 1 . 1 22 22 TYR H H 1 9.003 0.01 . . . . . . . 493 TYR HN . 50219 1 242 . 1 . 1 22 22 TYR HA H 1 4.555 0.00 . . . . . . . 493 TYR HA . 50219 1 243 . 1 . 1 22 22 TYR HB2 H 1 3.133 0.00 . . . . . . . 493 TYR HB2 . 50219 1 244 . 1 . 1 22 22 TYR HB3 H 1 2.942 0.00 . . . . . . . 493 TYR HB3 . 50219 1 245 . 1 . 1 22 22 TYR HD1 H 1 6.915 0.00 . . . . . . . 493 TYR HD# . 50219 1 246 . 1 . 1 22 22 TYR HD2 H 1 6.915 0.00 . . . . . . . 493 TYR HD# . 50219 1 247 . 1 . 1 22 22 TYR HE1 H 1 6.715 0.00 . . . . . . . 493 TYR HE# . 50219 1 248 . 1 . 1 22 22 TYR HE2 H 1 6.715 0.00 . . . . . . . 493 TYR HE# . 50219 1 249 . 1 . 1 22 22 TYR C C 13 176.154 0.00 . . . . . . . 493 TYR CO . 50219 1 250 . 1 . 1 22 22 TYR CA C 13 59.270 0.02 . . . . . . . 493 TYR CA . 50219 1 251 . 1 . 1 22 22 TYR CB C 13 37.901 0.00 . . . . . . . 493 TYR CB . 50219 1 252 . 1 . 1 22 22 TYR CD1 C 13 132.695 0.00 . . . . . . . 493 TYR CD# . 50219 1 253 . 1 . 1 22 22 TYR CD2 C 13 132.695 0.00 . . . . . . . 493 TYR CD# . 50219 1 254 . 1 . 1 22 22 TYR CE1 C 13 119.335 0.00 . . . . . . . 493 TYR CE# . 50219 1 255 . 1 . 1 22 22 TYR CE2 C 13 119.335 0.00 . . . . . . . 493 TYR CE# . 50219 1 256 . 1 . 1 22 22 TYR N N 15 123.834 0.01 . . . . . . . 493 TYR N . 50219 1 257 . 1 . 1 23 23 ALA H H 1 8.921 0.00 . . . . . . . 494 ALA HN . 50219 1 258 . 1 . 1 23 23 ALA HA H 1 4.434 0.00 . . . . . . . 494 ALA HA . 50219 1 259 . 1 . 1 23 23 ALA HB1 H 1 1.149 0.00 . . . . . . . 494 ALA HB# . 50219 1 260 . 1 . 1 23 23 ALA HB2 H 1 1.149 0.00 . . . . . . . 494 ALA HB# . 50219 1 261 . 1 . 1 23 23 ALA HB3 H 1 1.149 0.00 . . . . . . . 494 ALA HB# . 50219 1 262 . 1 . 1 23 23 ALA C C 13 175.985 0.00 . . . . . . . 494 ALA CO . 50219 1 263 . 1 . 1 23 23 ALA CA C 13 51.423 0.00 . . . . . . . 494 ALA CA . 50219 1 264 . 1 . 1 23 23 ALA CB C 13 20.280 0.00 . . . . . . . 494 ALA CB . 50219 1 265 . 1 . 1 23 23 ALA N N 15 132.565 0.01 . . . . . . . 494 ALA N . 50219 1 266 . 1 . 1 24 24 GLY HA2 H 1 4.303 0.00 . . . . . . . 495 GLY HA2 . 50219 1 267 . 1 . 1 24 24 GLY HA3 H 1 3.235 0.00 . . . . . . . 495 GLY HA3 . 50219 1 268 . 1 . 1 24 24 GLY C C 13 170.805 0.00 . . . . . . . 495 GLY CO . 50219 1 269 . 1 . 1 24 24 GLY CA C 13 44.271 0.00 . . . . . . . 495 GLY CA . 50219 1 270 . 1 . 1 25 25 MET H H 1 8.180 0.00 . . . . . . . 496 MET HN . 50219 1 271 . 1 . 1 25 25 MET HA H 1 5.585 0.00 . . . . . . . 496 MET HA . 50219 1 272 . 1 . 1 25 25 MET HB2 H 1 2.179 0.00 . . . . . . . 496 MET HB2 . 50219 1 273 . 1 . 1 25 25 MET HB3 H 1 1.986 0.00 . . . . . . . 496 MET HB3 . 50219 1 274 . 1 . 1 25 25 MET HG2 H 1 2.765 0.00 . . . . . . . 496 MET HG2 . 50219 1 275 . 1 . 1 25 25 MET HG3 H 1 2.709 0.00 . . . . . . . 496 MET HG3 . 50219 1 276 . 1 . 1 25 25 MET C C 13 177.085 0.00 . . . . . . . 496 MET CO . 50219 1 277 . 1 . 1 25 25 MET CA C 13 53.500 0.02 . . . . . . . 496 MET CA . 50219 1 278 . 1 . 1 25 25 MET CB C 13 34.350 0.00 . . . . . . . 496 MET CB . 50219 1 279 . 1 . 1 25 25 MET CG C 13 32.048 0.00 . . . . . . . 496 MET CG . 50219 1 280 . 1 . 1 25 25 MET N N 15 116.917 0.00 . . . . . . . 496 MET N . 50219 1 281 . 1 . 1 26 26 THR H H 1 9.361 0.00 . . . . . . . 497 THR HN . 50219 1 282 . 1 . 1 26 26 THR HA H 1 4.862 0.00 . . . . . . . 497 THR HA . 50219 1 283 . 1 . 1 26 26 THR HB H 1 4.127 0.00 . . . . . . . 497 THR HB . 50219 1 284 . 1 . 1 26 26 THR HG21 H 1 1.148 0.00 . . . . . . . 497 THR HG2# . 50219 1 285 . 1 . 1 26 26 THR HG22 H 1 1.148 0.00 . . . . . . . 497 THR HG2# . 50219 1 286 . 1 . 1 26 26 THR HG23 H 1 1.148 0.00 . . . . . . . 497 THR HG2# . 50219 1 287 . 1 . 1 26 26 THR C C 13 172.540 0.00 . . . . . . . 497 THR CO . 50219 1 288 . 1 . 1 26 26 THR CA C 13 60.568 0.00 . . . . . . . 497 THR CA . 50219 1 289 . 1 . 1 26 26 THR CB C 13 70.638 0.00 . . . . . . . 497 THR CB . 50219 1 290 . 1 . 1 26 26 THR CG2 C 13 19.517 0.00 . . . . . . . 497 THR CG2 . 50219 1 291 . 1 . 1 26 26 THR N N 15 117.850 0.01 . . . . . . . 497 THR N . 50219 1 292 . 1 . 1 27 27 THR H H 1 8.132 0.00 . . . . . . . 498 THR HN . 50219 1 293 . 1 . 1 27 27 THR HA H 1 5.462 0.00 . . . . . . . 498 THR HA . 50219 1 294 . 1 . 1 27 27 THR HB H 1 4.039 0.00 . . . . . . . 498 THR HB . 50219 1 295 . 1 . 1 27 27 THR HG21 H 1 1.171 0.00 . . . . . . . 498 THR HG2# . 50219 1 296 . 1 . 1 27 27 THR HG22 H 1 1.171 0.00 . . . . . . . 498 THR HG2# . 50219 1 297 . 1 . 1 27 27 THR HG23 H 1 1.171 0.00 . . . . . . . 498 THR HG2# . 50219 1 298 . 1 . 1 27 27 THR C C 13 174.082 0.00 . . . . . . . 498 THR CO . 50219 1 299 . 1 . 1 27 27 THR CA C 13 61.038 0.02 . . . . . . . 498 THR CA . 50219 1 300 . 1 . 1 27 27 THR CB C 13 71.058 0.00 . . . . . . . 498 THR CB . 50219 1 301 . 1 . 1 27 27 THR CG2 C 13 21.918 0.00 . . . . . . . 498 THR CG2 . 50219 1 302 . 1 . 1 27 27 THR N N 15 118.971 0.00 . . . . . . . 498 THR N . 50219 1 303 . 1 . 1 28 28 LEU H H 1 8.765 0.01 . . . . . . . 499 LEU HN . 50219 1 304 . 1 . 1 28 28 LEU HA H 1 4.675 0.00 . . . . . . . 499 LEU HA . 50219 1 305 . 1 . 1 28 28 LEU HB2 H 1 1.315 0.00 . . . . . . . 499 LEU HB2 . 50219 1 306 . 1 . 1 28 28 LEU HB3 H 1 1.244 0.00 . . . . . . . 499 LEU HB3 . 50219 1 307 . 1 . 1 28 28 LEU HG H 1 1.058 0.00 . . . . . . . 499 LEU HG . 50219 1 308 . 1 . 1 28 28 LEU HD11 H 1 0.392 0.00 . . . . . . . 499 LEU HD1# . 50219 1 309 . 1 . 1 28 28 LEU HD12 H 1 0.392 0.00 . . . . . . . 499 LEU HD1# . 50219 1 310 . 1 . 1 28 28 LEU HD13 H 1 0.392 0.00 . . . . . . . 499 LEU HD1# . 50219 1 311 . 1 . 1 28 28 LEU HD21 H 1 -0.177 0.00 . . . . . . . 499 LEU HD2# . 50219 1 312 . 1 . 1 28 28 LEU HD22 H 1 -0.177 0.00 . . . . . . . 499 LEU HD2# . 50219 1 313 . 1 . 1 28 28 LEU HD23 H 1 -0.177 0.00 . . . . . . . 499 LEU HD2# . 50219 1 314 . 1 . 1 28 28 LEU C C 13 175.816 0.00 . . . . . . . 499 LEU CO . 50219 1 315 . 1 . 1 28 28 LEU CA C 13 54.110 0.00 . . . . . . . 499 LEU CA . 50219 1 316 . 1 . 1 28 28 LEU CB C 13 45.228 0.01 . . . . . . . 499 LEU CB . 50219 1 317 . 1 . 1 28 28 LEU CG C 13 26.583 0.00 . . . . . . . 499 LEU CG . 50219 1 318 . 1 . 1 28 28 LEU CD1 C 13 23.648 0.00 . . . . . . . 499 LEU CD1 . 50219 1 319 . 1 . 1 28 28 LEU CD2 C 13 23.884 0.00 . . . . . . . 499 LEU CD2 . 50219 1 320 . 1 . 1 28 28 LEU N N 15 123.998 0.01 . . . . . . . 499 LEU N . 50219 1 321 . 1 . 1 29 29 GLU H H 1 8.466 0.00 . . . . . . . 500 GLU HN . 50219 1 322 . 1 . 1 29 29 GLU HA H 1 4.879 0.00 . . . . . . . 500 GLU HA . 50219 1 323 . 1 . 1 29 29 GLU HB2 H 1 1.888 0.00 . . . . . . . 500 GLU HB# . 50219 1 324 . 1 . 1 29 29 GLU HB3 H 1 1.888 0.00 . . . . . . . 500 GLU HB# . 50219 1 325 . 1 . 1 29 29 GLU HG2 H 1 2.075 0.00 . . . . . . . 500 GLU HG2 . 50219 1 326 . 1 . 1 29 29 GLU HG3 H 1 1.918 0.00 . . . . . . . 500 GLU HG3 . 50219 1 327 . 1 . 1 29 29 GLU C C 13 175.527 0.02 . . . . . . . 500 GLU CO . 50219 1 328 . 1 . 1 29 29 GLU CA C 13 55.278 0.00 . . . . . . . 500 GLU CA . 50219 1 329 . 1 . 1 29 29 GLU CB C 13 31.346 0.00 . . . . . . . 500 GLU CB . 50219 1 330 . 1 . 1 29 29 GLU CG C 13 36.423 0.02 . . . . . . . 500 GLU CG . 50219 1 331 . 1 . 1 29 29 GLU N N 15 123.877 0.02 . . . . . . . 500 GLU N . 50219 1 332 . 1 . 1 30 30 ALA H H 1 8.399 0.01 . . . . . . . 501 ALA HN . 50219 1 333 . 1 . 1 30 30 ALA HA H 1 4.504 0.00 . . . . . . . 501 ALA HA . 50219 1 334 . 1 . 1 30 30 ALA HB1 H 1 1.296 0.00 . . . . . . . 501 ALA HB# . 50219 1 335 . 1 . 1 30 30 ALA HB2 H 1 1.296 0.00 . . . . . . . 501 ALA HB# . 50219 1 336 . 1 . 1 30 30 ALA HB3 H 1 1.296 0.00 . . . . . . . 501 ALA HB# . 50219 1 337 . 1 . 1 30 30 ALA C C 13 178.593 0.00 . . . . . . . 501 ALA CO . 50219 1 338 . 1 . 1 30 30 ALA CA C 13 52.417 0.00 . . . . . . . 501 ALA CA . 50219 1 339 . 1 . 1 30 30 ALA CB C 13 20.561 0.00 . . . . . . . 501 ALA CB . 50219 1 340 . 1 . 1 30 30 ALA N N 15 128.180 0.02 . . . . . . . 501 ALA N . 50219 1 341 . 1 . 1 31 31 GLY HA2 H 1 3.905 0.01 . . . . . . . 502 GLY HA# . 50219 1 342 . 1 . 1 31 31 GLY HA3 H 1 3.905 0.01 . . . . . . . 502 GLY HA# . 50219 1 343 . 1 . 1 31 31 GLY CA C 13 47.063 0.00 . . . . . . . 502 GLY CA . 50219 1 344 . 1 . 1 32 32 GLY H H 1 8.783 0.00 . . . . . . . 503 GLY HN . 50219 1 345 . 1 . 1 32 32 GLY HA2 H 1 4.166 0.00 . . . . . . . 503 GLY HA2 . 50219 1 346 . 1 . 1 32 32 GLY HA3 H 1 3.674 0.00 . . . . . . . 503 GLY HA3 . 50219 1 347 . 1 . 1 32 32 GLY C C 13 173.992 0.00 . . . . . . . 503 GLY CO . 50219 1 348 . 1 . 1 32 32 GLY CA C 13 45.171 0.00 . . . . . . . 503 GLY CA . 50219 1 349 . 1 . 1 32 32 GLY N N 15 107.113 0.00 . . . . . . . 503 GLY N . 50219 1 350 . 1 . 1 33 33 ILE H H 1 7.675 0.00 . . . . . . . 504 ILE HN . 50219 1 351 . 1 . 1 33 33 ILE HA H 1 4.470 0.00 . . . . . . . 504 ILE HA . 50219 1 352 . 1 . 1 33 33 ILE HB H 1 1.985 0.00 . . . . . . . 504 ILE HB . 50219 1 353 . 1 . 1 33 33 ILE HG12 H 1 1.479 0.00 . . . . . . . 504 ILE HG12 . 50219 1 354 . 1 . 1 33 33 ILE HG13 H 1 1.180 0.00 . . . . . . . 504 ILE HG13 . 50219 1 355 . 1 . 1 33 33 ILE HG21 H 1 0.929 0.00 . . . . . . . 504 ILE HG2# . 50219 1 356 . 1 . 1 33 33 ILE HG22 H 1 0.929 0.00 . . . . . . . 504 ILE HG2# . 50219 1 357 . 1 . 1 33 33 ILE HG23 H 1 0.929 0.00 . . . . . . . 504 ILE HG2# . 50219 1 358 . 1 . 1 33 33 ILE HD11 H 1 0.870 0.00 . . . . . . . 504 ILE HD1# . 50219 1 359 . 1 . 1 33 33 ILE HD12 H 1 0.870 0.00 . . . . . . . 504 ILE HD1# . 50219 1 360 . 1 . 1 33 33 ILE HD13 H 1 0.870 0.00 . . . . . . . 504 ILE HD1# . 50219 1 361 . 1 . 1 33 33 ILE C C 13 176.207 0.03 . . . . . . . 504 ILE CO . 50219 1 362 . 1 . 1 33 33 ILE CA C 13 60.033 0.00 . . . . . . . 504 ILE CA . 50219 1 363 . 1 . 1 33 33 ILE CB C 13 40.022 0.00 . . . . . . . 504 ILE CB . 50219 1 364 . 1 . 1 33 33 ILE CG1 C 13 27.144 0.01 . . . . . . . 504 ILE CG1 . 50219 1 365 . 1 . 1 33 33 ILE CG2 C 13 17.649 0.00 . . . . . . . 504 ILE CG2 . 50219 1 366 . 1 . 1 33 33 ILE CD1 C 13 12.702 0.00 . . . . . . . 504 ILE CD1 . 50219 1 367 . 1 . 1 33 33 ILE N N 15 121.506 0.03 . . . . . . . 504 ILE N . 50219 1 368 . 1 . 1 34 34 THR H H 1 8.701 0.00 . . . . . . . 505 THR HN . 50219 1 369 . 1 . 1 34 34 THR HA H 1 4.962 0.01 . . . . . . . 505 THR HA . 50219 1 370 . 1 . 1 34 34 THR HB H 1 4.043 0.00 . . . . . . . 505 THR HB . 50219 1 371 . 1 . 1 34 34 THR HG21 H 1 1.150 0.00 . . . . . . . 505 THR HG2# . 50219 1 372 . 1 . 1 34 34 THR HG22 H 1 1.150 0.00 . . . . . . . 505 THR HG2# . 50219 1 373 . 1 . 1 34 34 THR HG23 H 1 1.150 0.00 . . . . . . . 505 THR HG2# . 50219 1 374 . 1 . 1 34 34 THR C C 13 174.578 0.00 . . . . . . . 505 THR CO . 50219 1 375 . 1 . 1 34 34 THR CA C 13 62.259 0.02 . . . . . . . 505 THR CA . 50219 1 376 . 1 . 1 34 34 THR CB C 13 69.808 0.00 . . . . . . . 505 THR CB . 50219 1 377 . 1 . 1 34 34 THR CG2 C 13 21.871 0.00 . . . . . . . 505 THR CG2 . 50219 1 378 . 1 . 1 34 34 THR N N 15 123.802 0.03 . . . . . . . 505 THR N . 50219 1 379 . 1 . 1 35 35 GLY H H 1 8.686 0.00 . . . . . . . 506 GLY HN . 50219 1 380 . 1 . 1 35 35 GLY HA2 H 1 4.503 0.00 . . . . . . . 506 GLY HA2 . 50219 1 381 . 1 . 1 35 35 GLY HA3 H 1 3.898 0.00 . . . . . . . 506 GLY HA3 . 50219 1 382 . 1 . 1 35 35 GLY C C 13 171.458 0.00 . . . . . . . 506 GLY CO . 50219 1 383 . 1 . 1 35 35 GLY CA C 13 44.775 0.01 . . . . . . . 506 GLY CA . 50219 1 384 . 1 . 1 35 35 GLY N N 15 113.893 0.03 . . . . . . . 506 GLY N . 50219 1 385 . 1 . 1 36 36 GLU H H 1 8.200 0.00 . . . . . . . 507 GLU HN . 50219 1 386 . 1 . 1 36 36 GLU HA H 1 5.083 0.00 . . . . . . . 507 GLU HA . 50219 1 387 . 1 . 1 36 36 GLU HB2 H 1 1.937 0.00 . . . . . . . 507 GLU HB# . 50219 1 388 . 1 . 1 36 36 GLU HB3 H 1 1.937 0.00 . . . . . . . 507 GLU HB# . 50219 1 389 . 1 . 1 36 36 GLU HG2 H 1 2.277 0.00 . . . . . . . 507 GLU HG2 . 50219 1 390 . 1 . 1 36 36 GLU HG3 H 1 2.192 0.00 . . . . . . . 507 GLU HG3 . 50219 1 391 . 1 . 1 36 36 GLU C C 13 176.843 0.01 . . . . . . . 507 GLU CO . 50219 1 392 . 1 . 1 36 36 GLU CA C 13 56.169 0.02 . . . . . . . 507 GLU CA . 50219 1 393 . 1 . 1 36 36 GLU CB C 13 32.168 0.00 . . . . . . . 507 GLU CB . 50219 1 394 . 1 . 1 36 36 GLU CG C 13 37.265 0.02 . . . . . . . 507 GLU CG . 50219 1 395 . 1 . 1 36 36 GLU N N 15 120.238 0.02 . . . . . . . 507 GLU N . 50219 1 396 . 1 . 1 37 37 TYR H H 1 9.234 0.00 . . . . . . . 508 TYR HN . 50219 1 397 . 1 . 1 37 37 TYR HA H 1 5.078 0.00 . . . . . . . 508 TYR HA . 50219 1 398 . 1 . 1 37 37 TYR HB2 H 1 2.718 0.00 . . . . . . . 508 TYR HB2 . 50219 1 399 . 1 . 1 37 37 TYR HB3 H 1 2.582 0.00 . . . . . . . 508 TYR HB3 . 50219 1 400 . 1 . 1 37 37 TYR HD1 H 1 6.844 0.00 . . . . . . . 508 TYR HD# . 50219 1 401 . 1 . 1 37 37 TYR HD2 H 1 6.844 0.00 . . . . . . . 508 TYR HD# . 50219 1 402 . 1 . 1 37 37 TYR HE1 H 1 6.731 0.00 . . . . . . . 508 TYR HE# . 50219 1 403 . 1 . 1 37 37 TYR HE2 H 1 6.731 0.00 . . . . . . . 508 TYR HE# . 50219 1 404 . 1 . 1 37 37 TYR C C 13 174.773 0.01 . . . . . . . 508 TYR CO . 50219 1 405 . 1 . 1 37 37 TYR CA C 13 57.048 0.04 . . . . . . . 508 TYR CA . 50219 1 406 . 1 . 1 37 37 TYR CB C 13 42.453 0.00 . . . . . . . 508 TYR CB . 50219 1 407 . 1 . 1 37 37 TYR CD1 C 13 133.369 0.00 . . . . . . . 508 TYR CD# . 50219 1 408 . 1 . 1 37 37 TYR CD2 C 13 133.369 0.00 . . . . . . . 508 TYR CD# . 50219 1 409 . 1 . 1 37 37 TYR CE1 C 13 118.455 0.00 . . . . . . . 508 TYR CE# . 50219 1 410 . 1 . 1 37 37 TYR CE2 C 13 118.455 0.00 . . . . . . . 508 TYR CE# . 50219 1 411 . 1 . 1 37 37 TYR N N 15 122.494 0.01 . . . . . . . 508 TYR N . 50219 1 412 . 1 . 1 38 38 LEU H H 1 9.584 0.00 . . . . . . . 509 LEU HN . 50219 1 413 . 1 . 1 38 38 LEU HA H 1 5.016 0.00 . . . . . . . 509 LEU HA . 50219 1 414 . 1 . 1 38 38 LEU HB2 H 1 1.670 0.00 . . . . . . . 509 LEU HB# . 50219 1 415 . 1 . 1 38 38 LEU HB3 H 1 1.670 0.00 . . . . . . . 509 LEU HB# . 50219 1 416 . 1 . 1 38 38 LEU HG H 1 1.942 0.00 . . . . . . . 509 LEU HG . 50219 1 417 . 1 . 1 38 38 LEU HD11 H 1 0.943 0.00 . . . . . . . 509 LEU HD1# . 50219 1 418 . 1 . 1 38 38 LEU HD12 H 1 0.943 0.00 . . . . . . . 509 LEU HD1# . 50219 1 419 . 1 . 1 38 38 LEU HD13 H 1 0.943 0.00 . . . . . . . 509 LEU HD1# . 50219 1 420 . 1 . 1 38 38 LEU HD21 H 1 0.892 0.00 . . . . . . . 509 LEU HD2# . 50219 1 421 . 1 . 1 38 38 LEU HD22 H 1 0.892 0.00 . . . . . . . 509 LEU HD2# . 50219 1 422 . 1 . 1 38 38 LEU HD23 H 1 0.892 0.00 . . . . . . . 509 LEU HD2# . 50219 1 423 . 1 . 1 38 38 LEU C C 13 176.081 0.01 . . . . . . . 509 LEU CO . 50219 1 424 . 1 . 1 38 38 LEU CA C 13 55.728 0.05 . . . . . . . 509 LEU CA . 50219 1 425 . 1 . 1 38 38 LEU CB C 13 44.103 0.00 . . . . . . . 509 LEU CB . 50219 1 426 . 1 . 1 38 38 LEU CG C 13 28.717 0.00 . . . . . . . 509 LEU CG . 50219 1 427 . 1 . 1 38 38 LEU CD1 C 13 26.606 0.00 . . . . . . . 509 LEU CD1 . 50219 1 428 . 1 . 1 38 38 LEU CD2 C 13 26.404 0.00 . . . . . . . 509 LEU CD2 . 50219 1 429 . 1 . 1 38 38 LEU N N 15 123.525 0.02 . . . . . . . 509 LEU N . 50219 1 430 . 1 . 1 39 39 MET H H 1 9.075 0.00 . . . . . . . 510 MET HN . 50219 1 431 . 1 . 1 39 39 MET HA H 1 4.942 0.00 . . . . . . . 510 MET HA . 50219 1 432 . 1 . 1 39 39 MET HB2 H 1 1.751 0.00 . . . . . . . 510 MET HB2 . 50219 1 433 . 1 . 1 39 39 MET HB3 H 1 1.503 0.00 . . . . . . . 510 MET HB3 . 50219 1 434 . 1 . 1 39 39 MET HG2 H 1 1.985 0.00 . . . . . . . 510 MET HG2 . 50219 1 435 . 1 . 1 39 39 MET HG3 H 1 1.825 0.00 . . . . . . . 510 MET HG3 . 50219 1 436 . 1 . 1 39 39 MET C C 13 174.108 0.00 . . . . . . . 510 MET CO . 50219 1 437 . 1 . 1 39 39 MET CA C 13 55.018 0.06 . . . . . . . 510 MET CA . 50219 1 438 . 1 . 1 39 39 MET CB C 13 35.680 0.01 . . . . . . . 510 MET CB . 50219 1 439 . 1 . 1 39 39 MET CG C 13 31.727 0.01 . . . . . . . 510 MET CG . 50219 1 440 . 1 . 1 39 39 MET N N 15 123.825 0.02 . . . . . . . 510 MET N . 50219 1 441 . 1 . 1 40 40 LEU H H 1 9.028 0.01 . . . . . . . 511 LEU HN . 50219 1 442 . 1 . 1 40 40 LEU HA H 1 5.175 0.00 . . . . . . . 511 LEU HA . 50219 1 443 . 1 . 1 40 40 LEU HB2 H 1 1.322 0.00 . . . . . . . 511 LEU HB2 . 50219 1 444 . 1 . 1 40 40 LEU HB3 H 1 1.140 0.00 . . . . . . . 511 LEU HB3 . 50219 1 445 . 1 . 1 40 40 LEU HG H 1 1.666 0.00 . . . . . . . 511 LEU HG . 50219 1 446 . 1 . 1 40 40 LEU HD11 H 1 1.038 0.00 . . . . . . . 511 LEU HD1# . 50219 1 447 . 1 . 1 40 40 LEU HD12 H 1 1.038 0.00 . . . . . . . 511 LEU HD1# . 50219 1 448 . 1 . 1 40 40 LEU HD13 H 1 1.038 0.00 . . . . . . . 511 LEU HD1# . 50219 1 449 . 1 . 1 40 40 LEU HD21 H 1 0.960 0.00 . . . . . . . 511 LEU HD2# . 50219 1 450 . 1 . 1 40 40 LEU HD22 H 1 0.960 0.00 . . . . . . . 511 LEU HD2# . 50219 1 451 . 1 . 1 40 40 LEU HD23 H 1 0.960 0.00 . . . . . . . 511 LEU HD2# . 50219 1 452 . 1 . 1 40 40 LEU C C 13 176.111 0.00 . . . . . . . 511 LEU CO . 50219 1 453 . 1 . 1 40 40 LEU CA C 13 53.163 0.04 . . . . . . . 511 LEU CA . 50219 1 454 . 1 . 1 40 40 LEU CB C 13 46.431 0.02 . . . . . . . 511 LEU CB . 50219 1 455 . 1 . 1 40 40 LEU CG C 13 28.809 0.00 . . . . . . . 511 LEU CG . 50219 1 456 . 1 . 1 40 40 LEU CD1 C 13 25.523 0.00 . . . . . . . 511 LEU CD1 . 50219 1 457 . 1 . 1 40 40 LEU CD2 C 13 25.391 0.00 . . . . . . . 511 LEU CD2 . 50219 1 458 . 1 . 1 40 40 LEU N N 15 125.770 0.07 . . . . . . . 511 LEU N . 50219 1 459 . 1 . 1 41 41 THR H H 1 9.285 0.00 . . . . . . . 512 THR HN . 50219 1 460 . 1 . 1 41 41 THR HA H 1 5.011 0.00 . . . . . . . 512 THR HA . 50219 1 461 . 1 . 1 41 41 THR HB H 1 3.887 0.00 . . . . . . . 512 THR HB . 50219 1 462 . 1 . 1 41 41 THR HG21 H 1 1.101 0.00 . . . . . . . 512 THR HG2# . 50219 1 463 . 1 . 1 41 41 THR HG22 H 1 1.101 0.00 . . . . . . . 512 THR HG2# . 50219 1 464 . 1 . 1 41 41 THR HG23 H 1 1.101 0.00 . . . . . . . 512 THR HG2# . 50219 1 465 . 1 . 1 41 41 THR C C 13 173.629 0.01 . . . . . . . 512 THR CO . 50219 1 466 . 1 . 1 41 41 THR CA C 13 60.896 0.03 . . . . . . . 512 THR CA . 50219 1 467 . 1 . 1 41 41 THR CB C 13 70.539 0.00 . . . . . . . 512 THR CB . 50219 1 468 . 1 . 1 41 41 THR CG2 C 13 22.684 0.00 . . . . . . . 512 THR CG2 . 50219 1 469 . 1 . 1 41 41 THR N N 15 116.440 0.03 . . . . . . . 512 THR N . 50219 1 470 . 1 . 1 42 42 TYR H H 1 8.843 0.00 . . . . . . . 513 TYR HN . 50219 1 471 . 1 . 1 42 42 TYR HA H 1 4.604 0.01 . . . . . . . 513 TYR HA . 50219 1 472 . 1 . 1 42 42 TYR HB2 H 1 3.533 0.00 . . . . . . . 513 TYR HB2 . 50219 1 473 . 1 . 1 42 42 TYR HB3 H 1 2.384 0.00 . . . . . . . 513 TYR HB3 . 50219 1 474 . 1 . 1 42 42 TYR C C 13 175.381 0.00 . . . . . . . 513 TYR CO . 50219 1 475 . 1 . 1 42 42 TYR CA C 13 58.398 0.00 . . . . . . . 513 TYR CA . 50219 1 476 . 1 . 1 42 42 TYR CB C 13 41.784 0.00 . . . . . . . 513 TYR CB . 50219 1 477 . 1 . 1 42 42 TYR N N 15 125.738 0.03 . . . . . . . 513 TYR N . 50219 1 478 . 1 . 1 43 43 ALA H H 1 8.633 0.00 . . . . . . . 514 ALA HN . 50219 1 479 . 1 . 1 43 43 ALA HA H 1 4.096 0.00 . . . . . . . 514 ALA HA . 50219 1 480 . 1 . 1 43 43 ALA HB1 H 1 1.343 0.00 . . . . . . . 514 ALA HB# . 50219 1 481 . 1 . 1 43 43 ALA HB2 H 1 1.343 0.00 . . . . . . . 514 ALA HB# . 50219 1 482 . 1 . 1 43 43 ALA HB3 H 1 1.343 0.00 . . . . . . . 514 ALA HB# . 50219 1 483 . 1 . 1 43 43 ALA C C 13 178.653 0.00 . . . . . . . 514 ALA CO . 50219 1 484 . 1 . 1 43 43 ALA CA C 13 53.751 0.00 . . . . . . . 514 ALA CA . 50219 1 485 . 1 . 1 43 43 ALA CB C 13 18.745 0.00 . . . . . . . 514 ALA CB . 50219 1 486 . 1 . 1 43 43 ALA N N 15 121.763 0.02 . . . . . . . 514 ALA N . 50219 1 487 . 1 . 1 44 44 ASN H H 1 9.218 0.00 . . . . . . . 515 ASN HN . 50219 1 488 . 1 . 1 44 44 ASN HA H 1 4.342 0.00 . . . . . . . 515 ASN HA . 50219 1 489 . 1 . 1 44 44 ASN HB2 H 1 3.035 0.00 . . . . . . . 515 ASN HB2 . 50219 1 490 . 1 . 1 44 44 ASN HB3 H 1 2.910 0.00 . . . . . . . 515 ASN HB3 . 50219 1 491 . 1 . 1 44 44 ASN CA C 13 54.864 0.00 . . . . . . . 515 ASN CA . 50219 1 492 . 1 . 1 44 44 ASN CB C 13 37.160 0.01 . . . . . . . 515 ASN CB . 50219 1 493 . 1 . 1 44 44 ASN N N 15 116.745 0.00 . . . . . . . 515 ASN N . 50219 1 494 . 1 . 1 45 45 ASP H H 1 8.386 0.00 . . . . . . . 516 ASP HN . 50219 1 495 . 1 . 1 45 45 ASP HA H 1 4.219 0.00 . . . . . . . 516 ASP HA . 50219 1 496 . 1 . 1 45 45 ASP HB2 H 1 2.950 0.00 . . . . . . . 516 ASP HB2 . 50219 1 497 . 1 . 1 45 45 ASP HB3 H 1 2.705 0.00 . . . . . . . 516 ASP HB3 . 50219 1 498 . 1 . 1 45 45 ASP C C 13 174.828 0.02 . . . . . . . 516 ASP CO . 50219 1 499 . 1 . 1 45 45 ASP CA C 13 55.768 0.00 . . . . . . . 516 ASP CA . 50219 1 500 . 1 . 1 45 45 ASP CB C 13 39.892 0.00 . . . . . . . 516 ASP CB . 50219 1 501 . 1 . 1 45 45 ASP N N 15 113.512 0.01 . . . . . . . 516 ASP N . 50219 1 502 . 1 . 1 46 46 ALA H H 1 7.030 0.01 . . . . . . . 517 ALA HN . 50219 1 503 . 1 . 1 46 46 ALA HA H 1 4.272 0.00 . . . . . . . 517 ALA HA . 50219 1 504 . 1 . 1 46 46 ALA HB1 H 1 1.416 0.00 . . . . . . . 517 ALA HB# . 50219 1 505 . 1 . 1 46 46 ALA HB2 H 1 1.416 0.00 . . . . . . . 517 ALA HB# . 50219 1 506 . 1 . 1 46 46 ALA HB3 H 1 1.416 0.00 . . . . . . . 517 ALA HB# . 50219 1 507 . 1 . 1 46 46 ALA C C 13 176.917 0.00 . . . . . . . 517 ALA CO . 50219 1 508 . 1 . 1 46 46 ALA CA C 13 52.775 0.00 . . . . . . . 517 ALA CA . 50219 1 509 . 1 . 1 46 46 ALA CB C 13 20.533 0.00 . . . . . . . 517 ALA CB . 50219 1 510 . 1 . 1 46 46 ALA N N 15 123.553 0.04 . . . . . . . 517 ALA N . 50219 1 511 . 1 . 1 47 47 LYS H H 1 8.233 0.00 . . . . . . . 518 LYS HN . 50219 1 512 . 1 . 1 47 47 LYS HA H 1 5.052 0.00 . . . . . . . 518 LYS HA . 50219 1 513 . 1 . 1 47 47 LYS HB2 H 1 1.576 0.00 . . . . . . . 518 LYS HB2 . 50219 1 514 . 1 . 1 47 47 LYS HB3 H 1 1.221 0.00 . . . . . . . 518 LYS HB3 . 50219 1 515 . 1 . 1 47 47 LYS HG2 H 1 1.289 0.00 . . . . . . . 518 LYS HG2 . 50219 1 516 . 1 . 1 47 47 LYS HG3 H 1 1.126 0.00 . . . . . . . 518 LYS HG3 . 50219 1 517 . 1 . 1 47 47 LYS HD2 H 1 1.525 0.00 . . . . . . . 518 LYS HD2 . 50219 1 518 . 1 . 1 47 47 LYS HD3 H 1 1.422 0.00 . . . . . . . 518 LYS HD3 . 50219 1 519 . 1 . 1 47 47 LYS HE2 H 1 2.838 0.00 . . . . . . . 518 LYS HE# . 50219 1 520 . 1 . 1 47 47 LYS HE3 H 1 2.838 0.00 . . . . . . . 518 LYS HE# . 50219 1 521 . 1 . 1 47 47 LYS C C 13 174.988 0.01 . . . . . . . 518 LYS CO . 50219 1 522 . 1 . 1 47 47 LYS CA C 13 55.045 0.03 . . . . . . . 518 LYS CA . 50219 1 523 . 1 . 1 47 47 LYS CB C 13 35.727 0.01 . . . . . . . 518 LYS CB . 50219 1 524 . 1 . 1 47 47 LYS CG C 13 25.032 0.01 . . . . . . . 518 LYS CG . 50219 1 525 . 1 . 1 47 47 LYS CD C 13 29.319 0.01 . . . . . . . 518 LYS CD . 50219 1 526 . 1 . 1 47 47 LYS CE C 13 42.315 0.00 . . . . . . . 518 LYS CE . 50219 1 527 . 1 . 1 47 47 LYS N N 15 121.035 0.00 . . . . . . . 518 LYS N . 50219 1 528 . 1 . 1 48 48 LEU H H 1 9.056 0.01 . . . . . . . 519 LEU HN . 50219 1 529 . 1 . 1 48 48 LEU HA H 1 4.430 0.00 . . . . . . . 519 LEU HA . 50219 1 530 . 1 . 1 48 48 LEU HB2 H 1 1.833 0.00 . . . . . . . 519 LEU HB2 . 50219 1 531 . 1 . 1 48 48 LEU HB3 H 1 1.734 0.00 . . . . . . . 519 LEU HB3 . 50219 1 532 . 1 . 1 48 48 LEU HG H 1 0.481 0.00 . . . . . . . 519 LEU HG . 50219 1 533 . 1 . 1 48 48 LEU HD11 H 1 0.562 0.00 . . . . . . . 519 LEU HD1# . 50219 1 534 . 1 . 1 48 48 LEU HD12 H 1 0.562 0.00 . . . . . . . 519 LEU HD1# . 50219 1 535 . 1 . 1 48 48 LEU HD13 H 1 0.562 0.00 . . . . . . . 519 LEU HD1# . 50219 1 536 . 1 . 1 48 48 LEU HD21 H 1 0.562 0.00 . . . . . . . 519 LEU HD2# . 50219 1 537 . 1 . 1 48 48 LEU HD22 H 1 0.562 0.00 . . . . . . . 519 LEU HD2# . 50219 1 538 . 1 . 1 48 48 LEU HD23 H 1 0.562 0.00 . . . . . . . 519 LEU HD2# . 50219 1 539 . 1 . 1 48 48 LEU C C 13 174.714 0.00 . . . . . . . 519 LEU CO . 50219 1 540 . 1 . 1 48 48 LEU CA C 13 53.399 0.00 . . . . . . . 519 LEU CA . 50219 1 541 . 1 . 1 48 48 LEU CB C 13 46.428 0.01 . . . . . . . 519 LEU CB . 50219 1 542 . 1 . 1 48 48 LEU CG C 13 27.408 0.00 . . . . . . . 519 LEU CG . 50219 1 543 . 1 . 1 48 48 LEU CD1 C 13 23.392 0.00 . . . . . . . 519 LEU CD# . 50219 1 544 . 1 . 1 48 48 LEU CD2 C 13 23.392 0.00 . . . . . . . 519 LEU CD# . 50219 1 545 . 1 . 1 48 48 LEU N N 15 125.667 0.05 . . . . . . . 519 LEU N . 50219 1 546 . 1 . 1 49 49 TYR H H 1 8.670 0.00 . . . . . . . 520 TYR HN . 50219 1 547 . 1 . 1 49 49 TYR HA H 1 5.161 0.00 . . . . . . . 520 TYR HA . 50219 1 548 . 1 . 1 49 49 TYR HB2 H 1 2.718 0.00 . . . . . . . 520 TYR HB2 . 50219 1 549 . 1 . 1 49 49 TYR HB3 H 1 2.428 0.00 . . . . . . . 520 TYR HB3 . 50219 1 550 . 1 . 1 49 49 TYR HD1 H 1 6.755 0.00 . . . . . . . 520 TYR HD# . 50219 1 551 . 1 . 1 49 49 TYR HD2 H 1 6.755 0.00 . . . . . . . 520 TYR HD# . 50219 1 552 . 1 . 1 49 49 TYR HE1 H 1 6.647 0.00 . . . . . . . 520 TYR HE# . 50219 1 553 . 1 . 1 49 49 TYR HE2 H 1 6.647 0.00 . . . . . . . 520 TYR HE# . 50219 1 554 . 1 . 1 49 49 TYR C C 13 176.163 0.01 . . . . . . . 520 TYR CO . 50219 1 555 . 1 . 1 49 49 TYR CA C 13 56.801 0.07 . . . . . . . 520 TYR CA . 50219 1 556 . 1 . 1 49 49 TYR CB C 13 38.767 0.03 . . . . . . . 520 TYR CB . 50219 1 557 . 1 . 1 49 49 TYR CD1 C 13 132.894 0.00 . . . . . . . 520 TYR CD# . 50219 1 558 . 1 . 1 49 49 TYR CD2 C 13 132.894 0.00 . . . . . . . 520 TYR CD# . 50219 1 559 . 1 . 1 49 49 TYR CE1 C 13 117.953 0.00 . . . . . . . 520 TYR CE# . 50219 1 560 . 1 . 1 49 49 TYR CE2 C 13 117.953 0.00 . . . . . . . 520 TYR CE# . 50219 1 561 . 1 . 1 49 49 TYR N N 15 125.689 0.07 . . . . . . . 520 TYR N . 50219 1 562 . 1 . 1 50 50 VAL H H 1 9.806 0.00 . . . . . . . 521 VAL HN . 50219 1 563 . 1 . 1 50 50 VAL HB H 1 2.266 0.00 . . . . . . . 521 VAL HB . 50219 1 564 . 1 . 1 50 50 VAL HG11 H 1 1.104 0.00 . . . . . . . 521 VAL HG1# . 50219 1 565 . 1 . 1 50 50 VAL HG12 H 1 1.104 0.00 . . . . . . . 521 VAL HG1# . 50219 1 566 . 1 . 1 50 50 VAL HG13 H 1 1.104 0.00 . . . . . . . 521 VAL HG1# . 50219 1 567 . 1 . 1 50 50 VAL HG21 H 1 1.057 0.00 . . . . . . . 521 VAL HG2# . 50219 1 568 . 1 . 1 50 50 VAL HG22 H 1 1.057 0.00 . . . . . . . 521 VAL HG2# . 50219 1 569 . 1 . 1 50 50 VAL HG23 H 1 1.057 0.00 . . . . . . . 521 VAL HG2# . 50219 1 570 . 1 . 1 50 50 VAL C C 13 173.502 0.00 . . . . . . . 521 VAL CO . 50219 1 571 . 1 . 1 50 50 VAL CB C 13 34.970 0.00 . . . . . . . 521 VAL CB . 50219 1 572 . 1 . 1 50 50 VAL CG1 C 13 22.057 0.00 . . . . . . . 521 VAL CG1 . 50219 1 573 . 1 . 1 50 50 VAL CG2 C 13 19.995 0.00 . . . . . . . 521 VAL CG2 . 50219 1 574 . 1 . 1 50 50 VAL N N 15 128.282 0.02 . . . . . . . 521 VAL N . 50219 1 575 . 1 . 1 51 51 PRO HA H 1 4.100 0.00 . . . . . . . 522 PRO HA . 50219 1 576 . 1 . 1 51 51 PRO HB2 H 1 2.135 0.00 . . . . . . . 522 PRO HB2 . 50219 1 577 . 1 . 1 51 51 PRO HB3 H 1 2.015 0.00 . . . . . . . 522 PRO HB3 . 50219 1 578 . 1 . 1 51 51 PRO HG2 H 1 2.187 0.00 . . . . . . . 522 PRO HG# . 50219 1 579 . 1 . 1 51 51 PRO HG3 H 1 2.187 0.00 . . . . . . . 522 PRO HG# . 50219 1 580 . 1 . 1 51 51 PRO HD2 H 1 4.154 0.00 . . . . . . . 522 PRO HD2 . 50219 1 581 . 1 . 1 51 51 PRO HD3 H 1 3.979 0.00 . . . . . . . 522 PRO HD3 . 50219 1 582 . 1 . 1 51 51 PRO C C 13 178.825 0.00 . . . . . . . 522 PRO CO . 50219 1 583 . 1 . 1 51 51 PRO CA C 13 63.247 0.04 . . . . . . . 522 PRO CA . 50219 1 584 . 1 . 1 51 51 PRO CB C 13 32.007 0.01 . . . . . . . 522 PRO CB . 50219 1 585 . 1 . 1 51 51 PRO CG C 13 27.640 0.00 . . . . . . . 522 PRO CG . 50219 1 586 . 1 . 1 51 51 PRO CD C 13 51.262 0.00 . . . . . . . 522 PRO CD . 50219 1 587 . 1 . 1 52 52 VAL H H 1 7.734 0.00 . . . . . . . 523 VAL HN . 50219 1 588 . 1 . 1 52 52 VAL HA H 1 3.798 0.00 . . . . . . . 523 VAL HA . 50219 1 589 . 1 . 1 52 52 VAL HB H 1 2.133 0.00 . . . . . . . 523 VAL HB . 50219 1 590 . 1 . 1 52 52 VAL HG11 H 1 0.973 0.00 . . . . . . . 523 VAL HG1# . 50219 1 591 . 1 . 1 52 52 VAL HG12 H 1 0.973 0.00 . . . . . . . 523 VAL HG1# . 50219 1 592 . 1 . 1 52 52 VAL HG13 H 1 0.973 0.00 . . . . . . . 523 VAL HG1# . 50219 1 593 . 1 . 1 52 52 VAL HG21 H 1 1.012 0.00 . . . . . . . 523 VAL HG2# . 50219 1 594 . 1 . 1 52 52 VAL HG22 H 1 1.012 0.00 . . . . . . . 523 VAL HG2# . 50219 1 595 . 1 . 1 52 52 VAL HG23 H 1 1.012 0.00 . . . . . . . 523 VAL HG2# . 50219 1 596 . 1 . 1 52 52 VAL C C 13 177.396 0.00 . . . . . . . 523 VAL CO . 50219 1 597 . 1 . 1 52 52 VAL CA C 13 65.733 0.00 . . . . . . . 523 VAL CA . 50219 1 598 . 1 . 1 52 52 VAL CB C 13 31.720 0.00 . . . . . . . 523 VAL CB . 50219 1 599 . 1 . 1 52 52 VAL CG1 C 13 21.712 0.00 . . . . . . . 523 VAL CG1 . 50219 1 600 . 1 . 1 52 52 VAL CG2 C 13 21.133 0.00 . . . . . . . 523 VAL CG2 . 50219 1 601 . 1 . 1 52 52 VAL N N 15 119.423 0.05 . . . . . . . 523 VAL N . 50219 1 602 . 1 . 1 53 53 SER H H 1 8.001 0.01 . . . . . . . 524 SER HN . 50219 1 603 . 1 . 1 53 53 SER HA H 1 4.430 0.00 . . . . . . . 524 SER HA . 50219 1 604 . 1 . 1 53 53 SER HB2 H 1 4.169 0.00 . . . . . . . 524 SER HB2 . 50219 1 605 . 1 . 1 53 53 SER HB3 H 1 3.930 0.00 . . . . . . . 524 SER HB3 . 50219 1 606 . 1 . 1 53 53 SER C C 13 175.878 0.03 . . . . . . . 524 SER CO . 50219 1 607 . 1 . 1 53 53 SER CA C 13 59.687 0.00 . . . . . . . 524 SER CA . 50219 1 608 . 1 . 1 53 53 SER CB C 13 62.833 0.01 . . . . . . . 524 SER CB . 50219 1 609 . 1 . 1 53 53 SER N N 15 114.276 0.04 . . . . . . . 524 SER N . 50219 1 610 . 1 . 1 54 54 SER H H 1 8.349 0.00 . . . . . . . 525 SER HN . 50219 1 611 . 1 . 1 54 54 SER HA H 1 5.043 0.00 . . . . . . . 525 SER HA . 50219 1 612 . 1 . 1 54 54 SER HB2 H 1 4.234 0.00 . . . . . . . 525 SER HB2 . 50219 1 613 . 1 . 1 54 54 SER HB3 H 1 3.778 0.00 . . . . . . . 525 SER HB3 . 50219 1 614 . 1 . 1 54 54 SER C C 13 174.433 0.00 . . . . . . . 525 SER CO . 50219 1 615 . 1 . 1 54 54 SER CA C 13 57.636 0.00 . . . . . . . 525 SER CA . 50219 1 616 . 1 . 1 54 54 SER CB C 13 63.857 0.01 . . . . . . . 525 SER CB . 50219 1 617 . 1 . 1 54 54 SER N N 15 118.923 0.05 . . . . . . . 525 SER N . 50219 1 618 . 1 . 1 55 55 LEU H H 1 7.492 0.00 . . . . . . . 526 LEU HN . 50219 1 619 . 1 . 1 55 55 LEU HA H 1 3.820 0.00 . . . . . . . 526 LEU HA . 50219 1 620 . 1 . 1 55 55 LEU HB2 H 1 1.909 0.00 . . . . . . . 526 LEU HB2 . 50219 1 621 . 1 . 1 55 55 LEU HB3 H 1 1.694 0.00 . . . . . . . 526 LEU HB3 . 50219 1 622 . 1 . 1 55 55 LEU HG H 1 1.954 0.00 . . . . . . . 526 LEU HG . 50219 1 623 . 1 . 1 55 55 LEU HD11 H 1 0.959 0.00 . . . . . . . 526 LEU HD1# . 50219 1 624 . 1 . 1 55 55 LEU HD12 H 1 0.959 0.00 . . . . . . . 526 LEU HD1# . 50219 1 625 . 1 . 1 55 55 LEU HD13 H 1 0.959 0.00 . . . . . . . 526 LEU HD1# . 50219 1 626 . 1 . 1 55 55 LEU HD21 H 1 0.862 0.00 . . . . . . . 526 LEU HD2# . 50219 1 627 . 1 . 1 55 55 LEU HD22 H 1 0.862 0.00 . . . . . . . 526 LEU HD2# . 50219 1 628 . 1 . 1 55 55 LEU HD23 H 1 0.862 0.00 . . . . . . . 526 LEU HD2# . 50219 1 629 . 1 . 1 55 55 LEU C C 13 177.357 0.00 . . . . . . . 526 LEU CO . 50219 1 630 . 1 . 1 55 55 LEU CA C 13 57.762 0.00 . . . . . . . 526 LEU CA . 50219 1 631 . 1 . 1 55 55 LEU CB C 13 41.571 0.01 . . . . . . . 526 LEU CB . 50219 1 632 . 1 . 1 55 55 LEU CG C 13 27.131 0.00 . . . . . . . 526 LEU CG . 50219 1 633 . 1 . 1 55 55 LEU CD1 C 13 25.452 0.00 . . . . . . . 526 LEU CD1 . 50219 1 634 . 1 . 1 55 55 LEU CD2 C 13 24.732 0.00 . . . . . . . 526 LEU CD2 . 50219 1 635 . 1 . 1 55 55 LEU N N 15 120.693 0.05 . . . . . . . 526 LEU N . 50219 1 636 . 1 . 1 56 56 HIS H H 1 8.167 0.01 . . . . . . . 527 HIS HN . 50219 1 637 . 1 . 1 56 56 HIS HA H 1 4.472 0.00 . . . . . . . 527 HIS HA . 50219 1 638 . 1 . 1 56 56 HIS HB2 H 1 3.231 0.00 . . . . . . . 527 HIS HB2 . 50219 1 639 . 1 . 1 56 56 HIS HB3 H 1 2.999 0.00 . . . . . . . 527 HIS HB3 . 50219 1 640 . 1 . 1 56 56 HIS HD2 H 1 6.962 0.00 . . . . . . . 527 HIS HD2 . 50219 1 641 . 1 . 1 56 56 HIS C C 13 176.640 0.01 . . . . . . . 527 HIS CO . 50219 1 642 . 1 . 1 56 56 HIS CA C 13 58.235 0.00 . . . . . . . 527 HIS CA . 50219 1 643 . 1 . 1 56 56 HIS CB C 13 29.352 0.00 . . . . . . . 527 HIS CB . 50219 1 644 . 1 . 1 56 56 HIS CD2 C 13 118.618 0.00 . . . . . . . 527 HIS CD2 . 50219 1 645 . 1 . 1 56 56 HIS N N 15 115.303 0.03 . . . . . . . 527 HIS N . 50219 1 646 . 1 . 1 57 57 LEU H H 1 7.323 0.00 . . . . . . . 528 LEU HN . 50219 1 647 . 1 . 1 57 57 LEU HA H 1 3.994 0.00 . . . . . . . 528 LEU HA . 50219 1 648 . 1 . 1 57 57 LEU HB2 H 1 1.367 0.00 . . . . . . . 528 LEU HB2 . 50219 1 649 . 1 . 1 57 57 LEU HB3 H 1 0.821 0.00 . . . . . . . 528 LEU HB3 . 50219 1 650 . 1 . 1 57 57 LEU HG H 1 0.919 0.00 . . . . . . . 528 LEU HG . 50219 1 651 . 1 . 1 57 57 LEU HD11 H 1 0.696 0.00 . . . . . . . 528 LEU HD1# . 50219 1 652 . 1 . 1 57 57 LEU HD12 H 1 0.696 0.00 . . . . . . . 528 LEU HD1# . 50219 1 653 . 1 . 1 57 57 LEU HD13 H 1 0.696 0.00 . . . . . . . 528 LEU HD1# . 50219 1 654 . 1 . 1 57 57 LEU HD21 H 1 0.696 0.00 . . . . . . . 528 LEU HD2# . 50219 1 655 . 1 . 1 57 57 LEU HD22 H 1 0.696 0.00 . . . . . . . 528 LEU HD2# . 50219 1 656 . 1 . 1 57 57 LEU HD23 H 1 0.696 0.00 . . . . . . . 528 LEU HD2# . 50219 1 657 . 1 . 1 57 57 LEU C C 13 175.763 0.01 . . . . . . . 528 LEU CO . 50219 1 658 . 1 . 1 57 57 LEU CA C 13 55.247 0.00 . . . . . . . 528 LEU CA . 50219 1 659 . 1 . 1 57 57 LEU CB C 13 42.063 0.00 . . . . . . . 528 LEU CB . 50219 1 660 . 1 . 1 57 57 LEU CG C 13 26.234 0.00 . . . . . . . 528 LEU CG . 50219 1 661 . 1 . 1 57 57 LEU CD1 C 13 23.017 0.00 . . . . . . . 528 LEU CD# . 50219 1 662 . 1 . 1 57 57 LEU CD2 C 13 23.017 0.00 . . . . . . . 528 LEU CD# . 50219 1 663 . 1 . 1 57 57 LEU N N 15 120.546 0.06 . . . . . . . 528 LEU N . 50219 1 664 . 1 . 1 58 58 ILE H H 1 7.658 0.01 . . . . . . . 529 ILE HN . 50219 1 665 . 1 . 1 58 58 ILE HA H 1 5.232 0.00 . . . . . . . 529 ILE HA . 50219 1 666 . 1 . 1 58 58 ILE HB H 1 1.994 0.00 . . . . . . . 529 ILE HB . 50219 1 667 . 1 . 1 58 58 ILE HG12 H 1 1.408 0.00 . . . . . . . 529 ILE HG12 . 50219 1 668 . 1 . 1 58 58 ILE HG13 H 1 1.268 0.00 . . . . . . . 529 ILE HG13 . 50219 1 669 . 1 . 1 58 58 ILE HG21 H 1 0.745 0.00 . . . . . . . 529 ILE HG2# . 50219 1 670 . 1 . 1 58 58 ILE HG22 H 1 0.745 0.00 . . . . . . . 529 ILE HG2# . 50219 1 671 . 1 . 1 58 58 ILE HG23 H 1 0.745 0.00 . . . . . . . 529 ILE HG2# . 50219 1 672 . 1 . 1 58 58 ILE HD11 H 1 0.797 0.00 . . . . . . . 529 ILE HD1# . 50219 1 673 . 1 . 1 58 58 ILE HD12 H 1 0.797 0.00 . . . . . . . 529 ILE HD1# . 50219 1 674 . 1 . 1 58 58 ILE HD13 H 1 0.797 0.00 . . . . . . . 529 ILE HD1# . 50219 1 675 . 1 . 1 58 58 ILE C C 13 175.098 0.01 . . . . . . . 529 ILE CO . 50219 1 676 . 1 . 1 58 58 ILE CA C 13 58.024 0.04 . . . . . . . 529 ILE CA . 50219 1 677 . 1 . 1 58 58 ILE CB C 13 38.933 0.00 . . . . . . . 529 ILE CB . 50219 1 678 . 1 . 1 58 58 ILE CG1 C 13 26.834 0.04 . . . . . . . 529 ILE CG1 . 50219 1 679 . 1 . 1 58 58 ILE CG2 C 13 18.304 0.00 . . . . . . . 529 ILE CG2 . 50219 1 680 . 1 . 1 58 58 ILE CD1 C 13 13.528 0.00 . . . . . . . 529 ILE CD1 . 50219 1 681 . 1 . 1 58 58 ILE N N 15 117.293 0.04 . . . . . . . 529 ILE N . 50219 1 682 . 1 . 1 59 59 SER H H 1 8.923 0.00 . . . . . . . 530 SER HN . 50219 1 683 . 1 . 1 59 59 SER HA H 1 4.750 0.00 . . . . . . . 530 SER HA . 50219 1 684 . 1 . 1 59 59 SER HB2 H 1 3.818 0.00 . . . . . . . 530 SER HB2 . 50219 1 685 . 1 . 1 59 59 SER HB3 H 1 3.784 0.00 . . . . . . . 530 SER HB3 . 50219 1 686 . 1 . 1 59 59 SER C C 13 173.816 0.00 . . . . . . . 530 SER CO . 50219 1 687 . 1 . 1 59 59 SER CA C 13 56.724 0.00 . . . . . . . 530 SER CA . 50219 1 688 . 1 . 1 59 59 SER CB C 13 66.369 0.00 . . . . . . . 530 SER CB . 50219 1 689 . 1 . 1 59 59 SER N N 15 118.352 0.01 . . . . . . . 530 SER N . 50219 1 690 . 1 . 1 60 60 ARG H H 1 8.689 0.00 . . . . . . . 531 ARG HN . 50219 1 691 . 1 . 1 60 60 ARG HA H 1 4.270 0.00 . . . . . . . 531 ARG HA . 50219 1 692 . 1 . 1 60 60 ARG HB2 H 1 1.850 0.00 . . . . . . . 531 ARG HB2 . 50219 1 693 . 1 . 1 60 60 ARG HB3 H 1 1.754 0.00 . . . . . . . 531 ARG HB3 . 50219 1 694 . 1 . 1 60 60 ARG HG2 H 1 1.673 0.00 . . . . . . . 531 ARG HG2 . 50219 1 695 . 1 . 1 60 60 ARG HG3 H 1 1.583 0.00 . . . . . . . 531 ARG HG3 . 50219 1 696 . 1 . 1 60 60 ARG HD2 H 1 3.199 0.00 . . . . . . . 531 ARG HD# . 50219 1 697 . 1 . 1 60 60 ARG HD3 H 1 3.199 0.00 . . . . . . . 531 ARG HD# . 50219 1 698 . 1 . 1 60 60 ARG CA C 13 56.819 0.07 . . . . . . . 531 ARG CA . 50219 1 699 . 1 . 1 60 60 ARG CB C 13 30.527 0.01 . . . . . . . 531 ARG CB . 50219 1 700 . 1 . 1 60 60 ARG CG C 13 27.889 0.01 . . . . . . . 531 ARG CG . 50219 1 701 . 1 . 1 60 60 ARG CD C 13 43.280 0.00 . . . . . . . 531 ARG CD . 50219 1 702 . 1 . 1 60 60 ARG N N 15 121.519 0.00 . . . . . . . 531 ARG N . 50219 1 703 . 1 . 1 61 61 TYR H H 1 8.553 0.00 . . . . . . . 532 TYR HN . 50219 1 704 . 1 . 1 61 61 TYR HA H 1 4.361 0.00 . . . . . . . 532 TYR HA . 50219 1 705 . 1 . 1 61 61 TYR HB2 H 1 2.825 0.00 . . . . . . . 532 TYR HB2 . 50219 1 706 . 1 . 1 61 61 TYR HB3 H 1 2.604 0.00 . . . . . . . 532 TYR HB3 . 50219 1 707 . 1 . 1 61 61 TYR HD1 H 1 7.024 0.00 . . . . . . . 532 TYR HD# . 50219 1 708 . 1 . 1 61 61 TYR HD2 H 1 7.024 0.00 . . . . . . . 532 TYR HD# . 50219 1 709 . 1 . 1 61 61 TYR HE1 H 1 6.766 0.00 . . . . . . . 532 TYR HE# . 50219 1 710 . 1 . 1 61 61 TYR HE2 H 1 6.766 0.00 . . . . . . . 532 TYR HE# . 50219 1 711 . 1 . 1 61 61 TYR CA C 13 58.846 0.00 . . . . . . . 532 TYR CA . 50219 1 712 . 1 . 1 61 61 TYR CB C 13 39.483 0.04 . . . . . . . 532 TYR CB . 50219 1 713 . 1 . 1 61 61 TYR CD1 C 13 133.577 0.00 . . . . . . . 532 TYR CD# . 50219 1 714 . 1 . 1 61 61 TYR CD2 C 13 133.577 0.00 . . . . . . . 532 TYR CD# . 50219 1 715 . 1 . 1 61 61 TYR CE1 C 13 118.672 0.00 . . . . . . . 532 TYR CE# . 50219 1 716 . 1 . 1 61 61 TYR CE2 C 13 118.672 0.00 . . . . . . . 532 TYR CE# . 50219 1 717 . 1 . 1 61 61 TYR N N 15 124.327 0.01 . . . . . . . 532 TYR N . 50219 1 718 . 1 . 1 62 62 ALA HA H 1 4.361 0.00 . . . . . . . 533 ALA HA . 50219 1 719 . 1 . 1 62 62 ALA HB1 H 1 1.472 0.00 . . . . . . . 533 ALA HB# . 50219 1 720 . 1 . 1 62 62 ALA HB2 H 1 1.472 0.00 . . . . . . . 533 ALA HB# . 50219 1 721 . 1 . 1 62 62 ALA HB3 H 1 1.472 0.00 . . . . . . . 533 ALA HB# . 50219 1 722 . 1 . 1 62 62 ALA CA C 13 52.885 0.00 . . . . . . . 533 ALA CA . 50219 1 723 . 1 . 1 62 62 ALA CB C 13 18.857 0.02 . . . . . . . 533 ALA CB . 50219 1 724 . 1 . 1 63 63 GLY HA2 H 1 3.893 0.00 . . . . . . . 534 GLY HA2 . 50219 1 725 . 1 . 1 63 63 GLY HA3 H 1 3.556 0.00 . . . . . . . 534 GLY HA3 . 50219 1 726 . 1 . 1 63 63 GLY CA C 13 45.882 0.00 . . . . . . . 534 GLY CA . 50219 1 727 . 1 . 1 64 64 GLY H H 1 7.626 0.00 . . . . . . . 535 GLY HN . 50219 1 728 . 1 . 1 64 64 GLY N N 15 108.381 0.00 . . . . . . . 535 GLY N . 50219 1 729 . 1 . 1 65 65 ALA HA H 1 4.521 0.00 . . . . . . . 536 ALA HA . 50219 1 730 . 1 . 1 65 65 ALA HB1 H 1 1.209 0.00 . . . . . . . 536 ALA HB# . 50219 1 731 . 1 . 1 65 65 ALA HB2 H 1 1.209 0.00 . . . . . . . 536 ALA HB# . 50219 1 732 . 1 . 1 65 65 ALA HB3 H 1 1.209 0.00 . . . . . . . 536 ALA HB# . 50219 1 733 . 1 . 1 65 65 ALA CA C 13 51.237 0.00 . . . . . . . 536 ALA CA . 50219 1 734 . 1 . 1 65 65 ALA CB C 13 19.815 0.00 . . . . . . . 536 ALA CB . 50219 1 735 . 1 . 1 66 66 GLU HA H 1 3.937 0.00 . . . . . . . 537 GLU HA . 50219 1 736 . 1 . 1 66 66 GLU HB2 H 1 2.072 0.00 . . . . . . . 537 GLU HB# . 50219 1 737 . 1 . 1 66 66 GLU HB3 H 1 2.072 0.00 . . . . . . . 537 GLU HB# . 50219 1 738 . 1 . 1 66 66 GLU HG2 H 1 2.524 0.00 . . . . . . . 537 GLU HG2 . 50219 1 739 . 1 . 1 66 66 GLU HG3 H 1 2.293 0.00 . . . . . . . 537 GLU HG3 . 50219 1 740 . 1 . 1 66 66 GLU CA C 13 59.711 0.00 . . . . . . . 537 GLU CA . 50219 1 741 . 1 . 1 66 66 GLU CB C 13 29.885 0.00 . . . . . . . 537 GLU CB . 50219 1 742 . 1 . 1 66 66 GLU CG C 13 37.393 0.01 . . . . . . . 537 GLU CG . 50219 1 743 . 1 . 1 67 67 GLU H H 1 9.150 0.00 . . . . . . . 538 GLU HN . 50219 1 744 . 1 . 1 67 67 GLU HA H 1 4.176 0.00 . . . . . . . 538 GLU HA . 50219 1 745 . 1 . 1 67 67 GLU HB2 H 1 2.019 0.00 . . . . . . . 538 GLU HB# . 50219 1 746 . 1 . 1 67 67 GLU HB3 H 1 2.019 0.00 . . . . . . . 538 GLU HB# . 50219 1 747 . 1 . 1 67 67 GLU HG2 H 1 2.268 0.00 . . . . . . . 538 GLU HG2 . 50219 1 748 . 1 . 1 67 67 GLU HG3 H 1 2.247 0.00 . . . . . . . 538 GLU HG3 . 50219 1 749 . 1 . 1 67 67 GLU CA C 13 58.257 0.00 . . . . . . . 538 GLU CA . 50219 1 750 . 1 . 1 67 67 GLU CB C 13 29.281 0.00 . . . . . . . 538 GLU CB . 50219 1 751 . 1 . 1 67 67 GLU CG C 13 36.203 0.01 . . . . . . . 538 GLU CG . 50219 1 752 . 1 . 1 67 67 GLU N N 15 119.156 0.00 . . . . . . . 538 GLU N . 50219 1 753 . 1 . 1 68 68 ASN H H 1 7.753 0.00 . . . . . . . 539 ASN HN . 50219 1 754 . 1 . 1 68 68 ASN HA H 1 4.901 0.00 . . . . . . . 539 ASN HA . 50219 1 755 . 1 . 1 68 68 ASN HB2 H 1 2.993 0.00 . . . . . . . 539 ASN HB2 . 50219 1 756 . 1 . 1 68 68 ASN HB3 H 1 2.602 0.00 . . . . . . . 539 ASN HB3 . 50219 1 757 . 1 . 1 68 68 ASN CA C 13 52.265 0.00 . . . . . . . 539 ASN CA . 50219 1 758 . 1 . 1 68 68 ASN CB C 13 39.570 0.05 . . . . . . . 539 ASN CB . 50219 1 759 . 1 . 1 68 68 ASN N N 15 117.368 0.00 . . . . . . . 539 ASN N . 50219 1 760 . 1 . 1 69 69 ALA H H 1 7.560 0.00 . . . . . . . 540 ALA HN . 50219 1 761 . 1 . 1 69 69 ALA HA H 1 4.215 0.00 . . . . . . . 540 ALA HA . 50219 1 762 . 1 . 1 69 69 ALA HB1 H 1 0.779 0.00 . . . . . . . 540 ALA HB# . 50219 1 763 . 1 . 1 69 69 ALA HB2 H 1 0.779 0.00 . . . . . . . 540 ALA HB# . 50219 1 764 . 1 . 1 69 69 ALA HB3 H 1 0.779 0.00 . . . . . . . 540 ALA HB# . 50219 1 765 . 1 . 1 69 69 ALA C C 13 175.453 0.00 . . . . . . . 540 ALA CO . 50219 1 766 . 1 . 1 69 69 ALA CA C 13 50.871 0.00 . . . . . . . 540 ALA CA . 50219 1 767 . 1 . 1 69 69 ALA CB C 13 17.464 0.00 . . . . . . . 540 ALA CB . 50219 1 768 . 1 . 1 69 69 ALA N N 15 125.365 0.03 . . . . . . . 540 ALA N . 50219 1 769 . 1 . 1 70 70 PRO HA H 1 4.330 0.00 . . . . . . . 541 PRO HA . 50219 1 770 . 1 . 1 70 70 PRO HB2 H 1 2.190 0.00 . . . . . . . 541 PRO HB2 . 50219 1 771 . 1 . 1 70 70 PRO HB3 H 1 1.393 0.00 . . . . . . . 541 PRO HB3 . 50219 1 772 . 1 . 1 70 70 PRO HG2 H 1 2.119 0.00 . . . . . . . 541 PRO HG2 . 50219 1 773 . 1 . 1 70 70 PRO HG3 H 1 1.769 0.00 . . . . . . . 541 PRO HG3 . 50219 1 774 . 1 . 1 70 70 PRO HD2 H 1 3.873 0.00 . . . . . . . 541 PRO HD2 . 50219 1 775 . 1 . 1 70 70 PRO HD3 H 1 3.231 0.00 . . . . . . . 541 PRO HD3 . 50219 1 776 . 1 . 1 70 70 PRO C C 13 176.137 0.00 . . . . . . . 541 PRO CO . 50219 1 777 . 1 . 1 70 70 PRO CA C 13 62.570 0.00 . . . . . . . 541 PRO CA . 50219 1 778 . 1 . 1 70 70 PRO CB C 13 32.677 0.00 . . . . . . . 541 PRO CB . 50219 1 779 . 1 . 1 70 70 PRO CG C 13 27.114 0.01 . . . . . . . 541 PRO CG . 50219 1 780 . 1 . 1 70 70 PRO CD C 13 50.315 0.00 . . . . . . . 541 PRO CD . 50219 1 781 . 1 . 1 71 71 LEU H H 1 8.274 0.00 . . . . . . . 542 LEU HN . 50219 1 782 . 1 . 1 71 71 LEU HA H 1 4.490 0.00 . . . . . . . 542 LEU HA . 50219 1 783 . 1 . 1 71 71 LEU HB2 H 1 1.805 0.00 . . . . . . . 542 LEU HB2 . 50219 1 784 . 1 . 1 71 71 LEU HB3 H 1 1.089 0.00 . . . . . . . 542 LEU HB3 . 50219 1 785 . 1 . 1 71 71 LEU HG H 1 1.358 0.00 . . . . . . . 542 LEU HG . 50219 1 786 . 1 . 1 71 71 LEU HD11 H 1 0.761 0.00 . . . . . . . 542 LEU HD1# . 50219 1 787 . 1 . 1 71 71 LEU HD12 H 1 0.761 0.00 . . . . . . . 542 LEU HD1# . 50219 1 788 . 1 . 1 71 71 LEU HD13 H 1 0.761 0.00 . . . . . . . 542 LEU HD1# . 50219 1 789 . 1 . 1 71 71 LEU HD21 H 1 0.812 0.00 . . . . . . . 542 LEU HD2# . 50219 1 790 . 1 . 1 71 71 LEU HD22 H 1 0.812 0.00 . . . . . . . 542 LEU HD2# . 50219 1 791 . 1 . 1 71 71 LEU HD23 H 1 0.812 0.00 . . . . . . . 542 LEU HD2# . 50219 1 792 . 1 . 1 71 71 LEU C C 13 174.775 0.00 . . . . . . . 542 LEU CO . 50219 1 793 . 1 . 1 71 71 LEU CA C 13 54.306 0.00 . . . . . . . 542 LEU CA . 50219 1 794 . 1 . 1 71 71 LEU CB C 13 43.330 0.00 . . . . . . . 542 LEU CB . 50219 1 795 . 1 . 1 71 71 LEU CG C 13 27.471 0.00 . . . . . . . 542 LEU CG . 50219 1 796 . 1 . 1 71 71 LEU CD1 C 13 25.907 0.00 . . . . . . . 542 LEU CD1 . 50219 1 797 . 1 . 1 71 71 LEU CD2 C 13 24.768 0.00 . . . . . . . 542 LEU CD2 . 50219 1 798 . 1 . 1 71 71 LEU N N 15 123.576 0.03 . . . . . . . 542 LEU N . 50219 1 799 . 1 . 1 72 72 HIS H H 1 8.783 0.00 . . . . . . . 543 HIS HN . 50219 1 800 . 1 . 1 72 72 HIS HA H 1 4.757 0.00 . . . . . . . 543 HIS HA . 50219 1 801 . 1 . 1 72 72 HIS HB2 H 1 3.423 0.00 . . . . . . . 543 HIS HB2 . 50219 1 802 . 1 . 1 72 72 HIS HB3 H 1 3.289 0.00 . . . . . . . 543 HIS HB3 . 50219 1 803 . 1 . 1 72 72 HIS HD2 H 1 7.211 0.00 . . . . . . . 543 HIS HD2 . 50219 1 804 . 1 . 1 72 72 HIS C C 13 174.537 0.01 . . . . . . . 543 HIS CO . 50219 1 805 . 1 . 1 72 72 HIS CA C 13 57.908 0.00 . . . . . . . 543 HIS CA . 50219 1 806 . 1 . 1 72 72 HIS CB C 13 32.774 0.01 . . . . . . . 543 HIS CB . 50219 1 807 . 1 . 1 72 72 HIS CD2 C 13 116.884 0.00 . . . . . . . 543 HIS CD2 . 50219 1 808 . 1 . 1 72 72 HIS N N 15 126.291 0.04 . . . . . . . 543 HIS N . 50219 1 809 . 1 . 1 73 73 LYS H H 1 8.642 0.00 . . . . . . . 544 LYS HN . 50219 1 810 . 1 . 1 73 73 LYS HA H 1 4.684 0.00 . . . . . . . 544 LYS HA . 50219 1 811 . 1 . 1 73 73 LYS HB3 H 1 1.761 0.03 . . . . . . . 544 LYS HB3 . 50219 1 812 . 1 . 1 73 73 LYS HG2 H 1 1.490 0.00 . . . . . . . 544 LYS HG2 . 50219 1 813 . 1 . 1 73 73 LYS HG3 H 1 1.352 0.00 . . . . . . . 544 LYS HG3 . 50219 1 814 . 1 . 1 73 73 LYS HD2 H 1 1.681 0.00 . . . . . . . 544 LYS HD# . 50219 1 815 . 1 . 1 73 73 LYS HD3 H 1 1.681 0.00 . . . . . . . 544 LYS HD# . 50219 1 816 . 1 . 1 73 73 LYS HE2 H 1 2.984 0.00 . . . . . . . 544 LYS HE# . 50219 1 817 . 1 . 1 73 73 LYS HE3 H 1 2.984 0.00 . . . . . . . 544 LYS HE# . 50219 1 818 . 1 . 1 73 73 LYS C C 13 177.219 0.02 . . . . . . . 544 LYS CO . 50219 1 819 . 1 . 1 73 73 LYS CA C 13 55.431 0.00 . . . . . . . 544 LYS CA . 50219 1 820 . 1 . 1 73 73 LYS CB C 13 34.112 0.01 . . . . . . . 544 LYS CB . 50219 1 821 . 1 . 1 73 73 LYS CG C 13 24.963 0.02 . . . . . . . 544 LYS CG . 50219 1 822 . 1 . 1 73 73 LYS CD C 13 29.607 0.00 . . . . . . . 544 LYS CD . 50219 1 823 . 1 . 1 73 73 LYS CE C 13 42.263 0.00 . . . . . . . 544 LYS CE . 50219 1 824 . 1 . 1 73 73 LYS N N 15 120.603 0.02 . . . . . . . 544 LYS N . 50219 1 825 . 1 . 1 74 74 LEU H H 1 9.013 0.00 . . . . . . . 545 LEU HN . 50219 1 826 . 1 . 1 74 74 LEU HA H 1 4.103 0.00 . . . . . . . 545 LEU HA . 50219 1 827 . 1 . 1 74 74 LEU HB2 H 1 1.367 0.00 . . . . . . . 545 LEU HB2 . 50219 1 828 . 1 . 1 74 74 LEU HB3 H 1 1.168 0.00 . . . . . . . 545 LEU HB3 . 50219 1 829 . 1 . 1 74 74 LEU HG H 1 1.128 0.00 . . . . . . . 545 LEU HG . 50219 1 830 . 1 . 1 74 74 LEU HD11 H 1 0.203 0.00 . . . . . . . 545 LEU HD1# . 50219 1 831 . 1 . 1 74 74 LEU HD12 H 1 0.203 0.00 . . . . . . . 545 LEU HD1# . 50219 1 832 . 1 . 1 74 74 LEU HD13 H 1 0.203 0.00 . . . . . . . 545 LEU HD1# . 50219 1 833 . 1 . 1 74 74 LEU HD21 H 1 0.103 0.00 . . . . . . . 545 LEU HD2# . 50219 1 834 . 1 . 1 74 74 LEU HD22 H 1 0.103 0.00 . . . . . . . 545 LEU HD2# . 50219 1 835 . 1 . 1 74 74 LEU HD23 H 1 0.103 0.00 . . . . . . . 545 LEU HD2# . 50219 1 836 . 1 . 1 74 74 LEU C C 13 177.821 0.00 . . . . . . . 545 LEU CO . 50219 1 837 . 1 . 1 74 74 LEU CA C 13 54.964 0.00 . . . . . . . 545 LEU CA . 50219 1 838 . 1 . 1 74 74 LEU CB C 13 42.072 0.01 . . . . . . . 545 LEU CB . 50219 1 839 . 1 . 1 74 74 LEU CG C 13 26.651 0.00 . . . . . . . 545 LEU CG . 50219 1 840 . 1 . 1 74 74 LEU CD1 C 13 24.278 0.00 . . . . . . . 545 LEU CD1 . 50219 1 841 . 1 . 1 74 74 LEU CD2 C 13 23.858 0.00 . . . . . . . 545 LEU CD2 . 50219 1 842 . 1 . 1 74 74 LEU N N 15 127.627 0.05 . . . . . . . 545 LEU N . 50219 1 843 . 1 . 1 75 75 GLY H H 1 8.813 0.00 . . . . . . . 546 GLY HN . 50219 1 844 . 1 . 1 75 75 GLY HA2 H 1 3.970 0.00 . . . . . . . 546 GLY HA2 . 50219 1 845 . 1 . 1 75 75 GLY HA3 H 1 3.863 0.00 . . . . . . . 546 GLY HA3 . 50219 1 846 . 1 . 1 75 75 GLY C C 13 173.866 0.00 . . . . . . . 546 GLY CO . 50219 1 847 . 1 . 1 75 75 GLY CA C 13 45.443 0.01 . . . . . . . 546 GLY CA . 50219 1 848 . 1 . 1 75 75 GLY N N 15 114.417 0.00 . . . . . . . 546 GLY N . 50219 1 849 . 1 . 1 76 76 GLY H H 1 7.867 0.00 . . . . . . . 547 GLY HN . 50219 1 850 . 1 . 1 76 76 GLY HA2 H 1 3.753 0.00 . . . . . . . 547 GLY HA# . 50219 1 851 . 1 . 1 76 76 GLY HA3 H 1 3.753 0.00 . . . . . . . 547 GLY HA# . 50219 1 852 . 1 . 1 76 76 GLY C C 13 179.317 0.00 . . . . . . . 547 GLY CO . 50219 1 853 . 1 . 1 76 76 GLY CA C 13 46.228 0.00 . . . . . . . 547 GLY CA . 50219 1 854 . 1 . 1 76 76 GLY N N 15 115.281 0.02 . . . . . . . 547 GLY N . 50219 1 stop_ save_