data_6228 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6228 _Entry.Title ; The Solution Structure of the FATC Domain of the Protein Kinase TOR Suggest a Redox Regulatory Mechanism ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-10 _Entry.Accession_date 2004-06-11 _Entry.Last_release_date 2004-06-11 _Entry.Original_release_date 2004-06-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.32 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Sonja Dames . A. . . 6228 2 Jose Mulet . M. . . 6228 3 Klara Rathgeb-Szabo . . . . 6228 4 Michael Hall . N. . . 6228 5 Stephan Grzesiek . . . . 6228 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6228 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 154 6228 '15N chemical shifts' 37 6228 '1H chemical shifts' 211 6228 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 . . 2009-11-30 . update author 'update chemical shifts' 6228 1 . . 2005-03-17 . original author 'original release' 6228 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6228 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15772072 _Citation.Full_citation . _Citation.Title ; The solution structure of the FATC domain of the protein kinase TOR suggests a role for redox-dependent structural and cellular stability ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 280 _Citation.Journal_issue 21 _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 20558 _Citation.Page_last 20564 _Citation.Year 2005 _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 S. Dames . A. . . 6228 1 2 J. Mulet . M. . . 6228 1 3 K. Rathgeb-Szabo . . . . 6228 1 4 M. Hall . N. . . 6228 1 5 S. Grzesiek . . . . 6228 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_yeast_TOR1_FATC _Assembly.Sf_category assembly _Assembly.Sf_framecode yeast_TOR1_FATC _Assembly.Entry_ID 6228 _Assembly.ID 1 _Assembly.Name 'yeast TOR1 FATC' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6228 1 stop_ 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 'FATC domain of yeast TOR1, y1fatc' 1 $entity_TOR . . . native . . . . . 6228 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 6228 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'yeast TOR1 FATC' na 6228 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'domain of a ser/thr kinase' 6228 1 'regulation of cell growth' 6228 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_TOR _Entity.Sf_category entity _Entity.Sf_framecode entity_TOR _Entity.Entry_ID 6228 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'target of rapamycin' _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 ; NELDVPEQVDKLIQQATSIE RLCQHYIGWCPFW ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3960.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . no PDB 1W1N . 'The Solution Structure Of The Fatc Domain Of The Protein Kinase Tor1 From Yeast' . . . . . 96.97 33 100.00 100.00 8.66e-11 . . . . 6228 1 . no EMBL CAA52849 . 'TOR1 [Saccharomyces cerevisiae]' . . . . . 100.00 2470 100.00 100.00 7.64e-14 . . . . 6228 1 . no EMBL CAA89594 . 'TOR1 [Saccharomyces cerevisiae]' . . . . . 100.00 2470 100.00 100.00 8.30e-14 . . . . 6228 1 . no GenBank AAB39292 . 'ORF YJR066w' . . . . . 100.00 2470 100.00 100.00 8.30e-14 . . . . 6228 1 . no GenBank AAB66881 . 'mutant drr1-1 protein [Saccharomyces cerevisiae]' . . . . . 100.00 2470 100.00 100.00 8.30e-14 . . . . 6228 1 . no GenBank EDN63385 . 'target of rapamycin [Saccharomyces cerevisiae YJM789]' . . . . . 100.00 2471 100.00 100.00 8.44e-14 . . . . 6228 1 . no PRF 2010264A . 'TOR1(DRR1) gene' . . . . . 100.00 2470 100.00 100.00 8.30e-14 . . . . 6228 1 . no REF NP_012600 . ; PIK-related protein kinase and rapamycin target; subunit of TORC1, a complex that controls growth in response to nutrients by regulating translation, transcription, ribosome biogenesis, nutrient transport and autophagy; involved in meiosis; Tor1p [Saccharomyces cerevisiae] ; . . . . . 100.00 2470 100.00 100.00 8.30e-14 . . . . 6228 1 . no SWISS-PROT P35169 . ; Serine/threonine-protein kinase TOR1 (Phosphatidylinositol kinase homolog TOR1) (Target of rapamycin kinase 1) (Dominant rapamycin resistance protein 1) ; . . . . . 100.00 2470 100.00 100.00 8.30e-14 . . . . 6228 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID TOR abbreviation 6228 1 'target of rapamycin' common 6228 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 2438 ASN . 6228 1 2 2439 GLU . 6228 1 3 2440 LEU . 6228 1 4 2441 ASP . 6228 1 5 2442 VAL . 6228 1 6 2443 PRO . 6228 1 7 2444 GLU . 6228 1 8 2445 GLN . 6228 1 9 2446 VAL . 6228 1 10 2447 ASP . 6228 1 11 2448 LYS . 6228 1 12 2449 LEU . 6228 1 13 2450 ILE . 6228 1 14 2451 GLN . 6228 1 15 2452 GLN . 6228 1 16 2453 ALA . 6228 1 17 2454 THR . 6228 1 18 2455 SER . 6228 1 19 2456 ILE . 6228 1 20 2457 GLU . 6228 1 21 2458 ARG . 6228 1 22 2459 LEU . 6228 1 23 2460 CYS . 6228 1 24 2461 GLN . 6228 1 25 2462 HIS . 6228 1 26 2463 TYR . 6228 1 27 2464 ILE . 6228 1 28 2465 GLY . 6228 1 29 2466 TRP . 6228 1 30 2467 CYS . 6228 1 31 2468 PRO . 6228 1 32 2469 PHE . 6228 1 33 2470 TRP . 6228 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 . ASN 1 1 6228 1 . GLU 2 2 6228 1 . LEU 3 3 6228 1 . ASP 4 4 6228 1 . VAL 5 5 6228 1 . PRO 6 6 6228 1 . GLU 7 7 6228 1 . GLN 8 8 6228 1 . VAL 9 9 6228 1 . ASP 10 10 6228 1 . LYS 11 11 6228 1 . LEU 12 12 6228 1 . ILE 13 13 6228 1 . GLN 14 14 6228 1 . GLN 15 15 6228 1 . ALA 16 16 6228 1 . THR 17 17 6228 1 . SER 18 18 6228 1 . ILE 19 19 6228 1 . GLU 20 20 6228 1 . ARG 21 21 6228 1 . LEU 22 22 6228 1 . CYS 23 23 6228 1 . GLN 24 24 6228 1 . HIS 25 25 6228 1 . TYR 26 26 6228 1 . ILE 27 27 6228 1 . GLY 28 28 6228 1 . TRP 29 29 6228 1 . CYS 30 30 6228 1 . PRO 31 31 6228 1 . PHE 32 32 6228 1 . TRP 33 33 6228 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 6228 _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_TOR . 4932 organism . 'Saccharomyces cerevisiae' "Baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . TOR1 . 6228 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 6228 _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_TOR . 'recombinant technology' . . . . . . . . . . . . . . . . 6228 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6228 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'target of rapamycin' '[U-95% 13C; U-90% 15N]' . . 1 $entity_TOR . . 0.5 0.45 0.55 mM . . . . 6228 1 2 H2O . . . . . . . 95 . . % . . . . 6228 1 3 D2O . . . . . . . 5 . . % . . . . 6228 1 4 Tris . . . . . . . 10 . . mM . . . . 6228 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6228 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'target of rapamycin' '[U-95% 13C; U-90% 15N]' . . 1 $entity_TOR . . 0.5 0.45 0.55 mM . . . . 6228 2 2 Tris . . . . . . . 10 . . mM . . . . 6228 2 stop_ save_ ####################### # Sample conditions # ####################### save_expcond1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode expcond1 _Sample_condition_list.Entry_ID 6228 _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 pH 6 0.1 pH 6228 1 temperature 298 1 K 6228 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 6228 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6228 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6228 _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 DRX . 600 . . . 6228 1 2 NMR_spectrometer_2 Bruker DRX . 800 . . . 6228 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 6228 _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 '3D CBCANH' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 2 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 3 '3D HBHA(CBCACO)NH' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 4 '3D CCONH-TOCSY' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 5 '3D HCCH-TOCSY' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 6 '3D HNCO' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 7 '3D HAHB-COSY' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 8 '3D HNHA' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 9 '3D 15N ROESY' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 10 '3D 15N NOESY' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 11 '3D 13C NOESY' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 12 '13CO-{13Cg)-SED-15N HSQC' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 13 '15N-{13Cg)-SED-15N HSQC' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 14 15N-1H-IPAP-HSQC . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 15 'T1 measurement' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 16 'T2 measurement' . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 17 {1H}-15N-NOE . . . . . . . . . . . . . . . . 1 $expcond1 . . . . . . . . . . . . . . . . . . . . . 6228 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6228 _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 0.0 . indirect 0.251449530 . . . . . 6228 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . . . 6228 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 6228 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6228 _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 $expcond1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; Second set of resonances for the N-H moity of F32 (2469) and W33 (2470) for P31(2468) in the cis-conformation: F32: 8.660 HN, 121.250 N W33: 8.614 HN, 121.994 N ; _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 CBCANH' . . . 6228 1 2 '3D CBCA(CO)NH' . . . 6228 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASN CA C 13 52.756 0.1 . 1 . . . . . . . . . 6228 1 2 . 1 1 1 1 ASN HA H 1 4.288 0.02 . 1 . . . . . . . . . 6228 1 3 . 1 1 1 1 ASN CB C 13 37.858 0.1 . 1 . . . . . . . . . 6228 1 4 . 1 1 1 1 ASN HB2 H 1 2.965 0.02 . 2 . . . . . . . . . 6228 1 5 . 1 1 1 1 ASN HB3 H 1 2.928 0.02 . 2 . . . . . . . . . 6228 1 6 . 1 1 1 1 ASN ND2 N 15 112.368 0.1 . 1 . . . . . . . . . 6228 1 7 . 1 1 1 1 ASN HD21 H 1 7.700 0.02 . 2 . . . . . . . . . 6228 1 8 . 1 1 1 1 ASN HD22 H 1 6.961 0.02 . 2 . . . . . . . . . 6228 1 9 . 1 1 2 2 GLU N N 15 121.591 0.1 . 1 . . . . . . . . . 6228 1 10 . 1 1 2 2 GLU H H 1 8.961 0.02 . 1 . . . . . . . . . 6228 1 11 . 1 1 2 2 GLU CA C 13 57.145 0.1 . 1 . . . . . . . . . 6228 1 12 . 1 1 2 2 GLU HA H 1 4.279 0.02 . 1 . . . . . . . . . 6228 1 13 . 1 1 2 2 GLU CB C 13 29.947 0.1 . 1 . . . . . . . . . 6228 1 14 . 1 1 2 2 GLU HB2 H 1 1.915 0.02 . 2 . . . . . . . . . 6228 1 15 . 1 1 2 2 GLU HB3 H 1 2.056 0.02 . 2 . . . . . . . . . 6228 1 16 . 1 1 2 2 GLU CG C 13 36.088 0.1 . 1 . . . . . . . . . 6228 1 17 . 1 1 2 2 GLU HG2 H 1 2.266 0.02 . 1 . . . . . . . . . 6228 1 18 . 1 1 2 2 GLU HG3 H 1 2.266 0.02 . 1 . . . . . . . . . 6228 1 19 . 1 1 2 2 GLU C C 13 172.418 0.1 . 1 . . . . . . . . . 6228 1 20 . 1 1 3 3 LEU N N 15 121.575 0.1 . 1 . . . . . . . . . 6228 1 21 . 1 1 3 3 LEU H H 1 8.247 0.02 . 1 . . . . . . . . . 6228 1 22 . 1 1 3 3 LEU CA C 13 55.123 0.1 . 1 . . . . . . . . . 6228 1 23 . 1 1 3 3 LEU HA H 1 4.297 0.02 . 1 . . . . . . . . . 6228 1 24 . 1 1 3 3 LEU CB C 13 42.245 0.1 . 1 . . . . . . . . . 6228 1 25 . 1 1 3 3 LEU HB2 H 1 1.627 0.02 . 2 . . . . . . . . . 6228 1 26 . 1 1 3 3 LEU HB3 H 1 1.562 0.02 . 2 . . . . . . . . . 6228 1 27 . 1 1 3 3 LEU CG C 13 27.042 0.1 . 1 . . . . . . . . . 6228 1 28 . 1 1 3 3 LEU HG H 1 1.574 0.02 . 1 . . . . . . . . . 6228 1 29 . 1 1 3 3 LEU CD1 C 13 24.901 0.1 . 2 . . . . . . . . . 6228 1 30 . 1 1 3 3 LEU HD11 H 1 0.874 0.02 . 2 . . . . . . . . . 6228 1 31 . 1 1 3 3 LEU HD12 H 1 0.874 0.02 . 2 . . . . . . . . . 6228 1 32 . 1 1 3 3 LEU HD13 H 1 0.874 0.02 . 2 . . . . . . . . . 6228 1 33 . 1 1 3 3 LEU CD2 C 13 23.326 0.1 . 2 . . . . . . . . . 6228 1 34 . 1 1 3 3 LEU HD21 H 1 0.829 0.02 . 2 . . . . . . . . . 6228 1 35 . 1 1 3 3 LEU HD22 H 1 0.829 0.02 . 2 . . . . . . . . . 6228 1 36 . 1 1 3 3 LEU HD23 H 1 0.829 0.02 . 2 . . . . . . . . . 6228 1 37 . 1 1 3 3 LEU C C 13 176.149 0.1 . 1 . . . . . . . . . 6228 1 38 . 1 1 4 4 ASP N N 15 121.042 0.1 . 1 . . . . . . . . . 6228 1 39 . 1 1 4 4 ASP H H 1 8.126 0.02 . 1 . . . . . . . . . 6228 1 40 . 1 1 4 4 ASP CA C 13 54.400 0.1 . 1 . . . . . . . . . 6228 1 41 . 1 1 4 4 ASP HA H 1 4.554 0.02 . 1 . . . . . . . . . 6228 1 42 . 1 1 4 4 ASP CB C 13 41.018 0.1 . 1 . . . . . . . . . 6228 1 43 . 1 1 4 4 ASP HB2 H 1 2.645 0.02 . 2 . . . . . . . . . 6228 1 44 . 1 1 4 4 ASP HB3 H 1 2.581 0.02 . 2 . . . . . . . . . 6228 1 45 . 1 1 4 4 ASP C C 13 176.958 0.1 . 1 . . . . . . . . . 6228 1 46 . 1 1 5 5 VAL N N 15 121.270 0.1 . 1 . . . . . . . . . 6228 1 47 . 1 1 5 5 VAL H H 1 7.977 0.02 . 1 . . . . . . . . . 6228 1 48 . 1 1 5 5 VAL CA C 13 59.935 0.1 . 1 . . . . . . . . . 6228 1 49 . 1 1 5 5 VAL HA H 1 4.366 0.02 . 1 . . . . . . . . . 6228 1 50 . 1 1 5 5 VAL CB C 13 32.624 0.1 . 1 . . . . . . . . . 6228 1 51 . 1 1 5 5 VAL HB H 1 2.045 0.02 . 1 . . . . . . . . . 6228 1 52 . 1 1 5 5 VAL CG2 C 13 20.305 0.1 . 2 . . . . . . . . . 6228 1 53 . 1 1 5 5 VAL HG21 H 1 0.892 0.02 . 2 . . . . . . . . . 6228 1 54 . 1 1 5 5 VAL HG22 H 1 0.892 0.02 . 2 . . . . . . . . . 6228 1 55 . 1 1 5 5 VAL HG23 H 1 0.892 0.02 . 2 . . . . . . . . . 6228 1 56 . 1 1 5 5 VAL CG1 C 13 21.206 0.1 . 2 . . . . . . . . . 6228 1 57 . 1 1 5 5 VAL HG11 H 1 0.931 0.02 . 2 . . . . . . . . . 6228 1 58 . 1 1 5 5 VAL HG12 H 1 0.931 0.02 . 2 . . . . . . . . . 6228 1 59 . 1 1 5 5 VAL HG13 H 1 0.931 0.02 . 2 . . . . . . . . . 6228 1 60 . 1 1 5 5 VAL C C 13 175.705 0.1 . 1 . . . . . . . . . 6228 1 61 . 1 1 6 6 PRO CA C 13 63.394 0.1 . 1 . . . . . . . . . 6228 1 62 . 1 1 6 6 PRO HA H 1 4.355 0.02 . 1 . . . . . . . . . 6228 1 63 . 1 1 6 6 PRO CB C 13 32.111 0.1 . 1 . . . . . . . . . 6228 1 64 . 1 1 6 6 PRO HB2 H 1 2.272 0.02 . 2 . . . . . . . . . 6228 1 65 . 1 1 6 6 PRO HB3 H 1 1.850 0.02 . 2 . . . . . . . . . 6228 1 66 . 1 1 6 6 PRO CG C 13 27.394 0.1 . 1 . . . . . . . . . 6228 1 67 . 1 1 6 6 PRO HG2 H 1 1.981 0.02 . 2 . . . . . . . . . 6228 1 68 . 1 1 6 6 PRO HG3 H 1 1.949 0.02 . 2 . . . . . . . . . 6228 1 69 . 1 1 6 6 PRO CD C 13 50.893 0.1 . 1 . . . . . . . . . 6228 1 70 . 1 1 6 6 PRO HD2 H 1 3.792 0.02 . 2 . . . . . . . . . 6228 1 71 . 1 1 6 6 PRO HD3 H 1 3.634 0.02 . 2 . . . . . . . . . 6228 1 72 . 1 1 7 7 GLU N N 15 120.737 0.1 . 1 . . . . . . . . . 6228 1 73 . 1 1 7 7 GLU H H 1 8.473 0.02 . 1 . . . . . . . . . 6228 1 74 . 1 1 7 7 GLU CA C 13 57.015 0.1 . 1 . . . . . . . . . 6228 1 75 . 1 1 7 7 GLU HA H 1 4.171 0.02 . 1 . . . . . . . . . 6228 1 76 . 1 1 7 7 GLU CB C 13 30.185 0.1 . 1 . . . . . . . . . 6228 1 77 . 1 1 7 7 GLU HB2 H 1 1.965 0.02 . 1 . . . . . . . . . 6228 1 78 . 1 1 7 7 GLU HB3 H 1 1.965 0.02 . 1 . . . . . . . . . 6228 1 79 . 1 1 7 7 GLU CG C 13 36.291 0.1 . 1 . . . . . . . . . 6228 1 80 . 1 1 7 7 GLU HG2 H 1 2.287 0.02 . 2 . . . . . . . . . 6228 1 81 . 1 1 7 7 GLU HG3 H 1 2.241 0.02 . 2 . . . . . . . . . 6228 1 82 . 1 1 7 7 GLU C C 13 177.038 0.1 . 1 . . . . . . . . . 6228 1 83 . 1 1 8 8 GLN N N 15 121.498 0.1 . 1 . . . . . . . . . 6228 1 84 . 1 1 8 8 GLN H H 1 8.393 0.02 . 1 . . . . . . . . . 6228 1 85 . 1 1 8 8 GLN CA C 13 55.957 0.1 . 1 . . . . . . . . . 6228 1 86 . 1 1 8 8 GLN HA H 1 4.306 0.02 . 1 . . . . . . . . . 6228 1 87 . 1 1 8 8 GLN CB C 13 29.223 0.1 . 1 . . . . . . . . . 6228 1 88 . 1 1 8 8 GLN HB2 H 1 1.971 0.02 . 1 . . . . . . . . . 6228 1 89 . 1 1 8 8 GLN HB3 H 1 2.076 0.02 . 1 . . . . . . . . . 6228 1 90 . 1 1 8 8 GLN CG C 13 33.806 0.1 . 1 . . . . . . . . . 6228 1 91 . 1 1 8 8 GLN HG2 H 1 2.332 0.02 . 1 . . . . . . . . . 6228 1 92 . 1 1 8 8 GLN HG3 H 1 2.332 0.02 . 1 . . . . . . . . . 6228 1 93 . 1 1 8 8 GLN NE2 N 15 112.536 0.1 . 1 . . . . . . . . . 6228 1 94 . 1 1 8 8 GLN HE21 H 1 7.586 0.02 . 2 . . . . . . . . . 6228 1 95 . 1 1 8 8 GLN HE22 H 1 6.833 0.02 . 2 . . . . . . . . . 6228 1 96 . 1 1 8 8 GLN C C 13 176.699 0.1 . 1 . . . . . . . . . 6228 1 97 . 1 1 9 9 VAL N N 15 121.270 0.1 . 1 . . . . . . . . . 6228 1 98 . 1 1 9 9 VAL H H 1 8.098 0.02 . 1 . . . . . . . . . 6228 1 99 . 1 1 9 9 VAL CA C 13 63.096 0.1 . 1 . . . . . . . . . 6228 1 100 . 1 1 9 9 VAL HA H 1 3.977 0.02 . 1 . . . . . . . . . 6228 1 101 . 1 1 9 9 VAL CB C 13 32.616 0.1 . 1 . . . . . . . . . 6228 1 102 . 1 1 9 9 VAL HB H 1 2.048 0.02 . 1 . . . . . . . . . 6228 1 103 . 1 1 9 9 VAL CG2 C 13 20.741 0.1 . 2 . . . . . . . . . 6228 1 104 . 1 1 9 9 VAL HG21 H 1 0.893 0.02 . 2 . . . . . . . . . 6228 1 105 . 1 1 9 9 VAL HG22 H 1 0.893 0.02 . 2 . . . . . . . . . 6228 1 106 . 1 1 9 9 VAL HG23 H 1 0.893 0.02 . 2 . . . . . . . . . 6228 1 107 . 1 1 9 9 VAL CG1 C 13 21.077 0.1 . 2 . . . . . . . . . 6228 1 108 . 1 1 9 9 VAL HG11 H 1 0.883 0.02 . 2 . . . . . . . . . 6228 1 109 . 1 1 9 9 VAL HG12 H 1 0.883 0.02 . 2 . . . . . . . . . 6228 1 110 . 1 1 9 9 VAL HG13 H 1 0.883 0.02 . 2 . . . . . . . . . 6228 1 111 . 1 1 9 9 VAL C C 13 176.269 0.1 . 1 . . . . . . . . . 6228 1 112 . 1 1 10 10 ASP N N 15 122.869 0.1 . 1 . . . . . . . . . 6228 1 113 . 1 1 10 10 ASP H H 1 8.343 0.02 . 1 . . . . . . . . . 6228 1 114 . 1 1 10 10 ASP CA C 13 54.899 0.1 . 1 . . . . . . . . . 6228 1 115 . 1 1 10 10 ASP HA H 1 4.499 0.02 . 1 . . . . . . . . . 6228 1 116 . 1 1 10 10 ASP CB C 13 41.018 0.1 . 1 . . . . . . . . . 6228 1 117 . 1 1 10 10 ASP HB2 H 1 2.674 0.02 . 2 . . . . . . . . . 6228 1 118 . 1 1 10 10 ASP HB3 H 1 2.604 0.02 . 2 . . . . . . . . . 6228 1 119 . 1 1 10 10 ASP C C 13 176.063 0.1 . 1 . . . . . . . . . 6228 1 120 . 1 1 11 11 LYS N N 15 121.727 0.1 . 1 . . . . . . . . . 6228 1 121 . 1 1 11 11 LYS H H 1 8.128 0.02 . 1 . . . . . . . . . 6228 1 122 . 1 1 11 11 LYS CA C 13 57.306 0.1 . 1 . . . . . . . . . 6228 1 123 . 1 1 11 11 LYS HA H 1 4.141 0.02 . 1 . . . . . . . . . 6228 1 124 . 1 1 11 11 LYS CB C 13 32.684 0.1 . 1 . . . . . . . . . 6228 1 125 . 1 1 11 11 LYS HB2 H 1 1.760 0.02 . 1 . . . . . . . . . 6228 1 126 . 1 1 11 11 LYS HB3 H 1 1.810 0.02 . 1 . . . . . . . . . 6228 1 127 . 1 1 11 11 LYS CG C 13 24.828 0.1 . 1 . . . . . . . . . 6228 1 128 . 1 1 11 11 LYS HG2 H 1 1.431 0.02 . 2 . . . . . . . . . 6228 1 129 . 1 1 11 11 LYS HG3 H 1 1.369 0.02 . 2 . . . . . . . . . 6228 1 130 . 1 1 11 11 LYS CD C 13 29.024 0.1 . 1 . . . . . . . . . 6228 1 131 . 1 1 11 11 LYS HD2 H 1 1.625 0.02 . 1 . . . . . . . . . 6228 1 132 . 1 1 11 11 LYS HD3 H 1 1.625 0.02 . 1 . . . . . . . . . 6228 1 133 . 1 1 11 11 LYS CE C 13 42.119 0.1 . 1 . . . . . . . . . 6228 1 134 . 1 1 11 11 LYS HE2 H 1 2.944 0.02 . 1 . . . . . . . . . 6228 1 135 . 1 1 11 11 LYS HE3 H 1 2.944 0.02 . 1 . . . . . . . . . 6228 1 136 . 1 1 11 11 LYS C C 13 176.784 0.1 . 1 . . . . . . . . . 6228 1 137 . 1 1 12 12 LEU N N 15 121.422 0.1 . 1 . . . . . . . . . 6228 1 138 . 1 1 12 12 LEU H H 1 8.118 0.02 . 1 . . . . . . . . . 6228 1 139 . 1 1 12 12 LEU CA C 13 56.153 0.1 . 1 . . . . . . . . . 6228 1 140 . 1 1 12 12 LEU HA H 1 4.215 0.02 . 1 . . . . . . . . . 6228 1 141 . 1 1 12 12 LEU CB C 13 41.798 0.1 . 1 . . . . . . . . . 6228 1 142 . 1 1 12 12 LEU HB2 H 1 1.715 0.02 . 1 . . . . . . . . . 6228 1 143 . 1 1 12 12 LEU HB3 H 1 1.532 0.02 . 1 . . . . . . . . . 6228 1 144 . 1 1 12 12 LEU CG C 13 27.044 0.1 . 1 . . . . . . . . . 6228 1 145 . 1 1 12 12 LEU HG H 1 1.602 0.02 . 1 . . . . . . . . . 6228 1 146 . 1 1 12 12 LEU CD1 C 13 23.371 0.1 . 2 . . . . . . . . . 6228 1 147 . 1 1 12 12 LEU HD11 H 1 0.806 0.02 . 2 . . . . . . . . . 6228 1 148 . 1 1 12 12 LEU HD12 H 1 0.806 0.02 . 2 . . . . . . . . . 6228 1 149 . 1 1 12 12 LEU HD13 H 1 0.806 0.02 . 2 . . . . . . . . . 6228 1 150 . 1 1 12 12 LEU CD2 C 13 24.968 0.1 . 2 . . . . . . . . . 6228 1 151 . 1 1 12 12 LEU HD21 H 1 0.890 0.02 . 2 . . . . . . . . . 6228 1 152 . 1 1 12 12 LEU HD22 H 1 0.890 0.02 . 2 . . . . . . . . . 6228 1 153 . 1 1 12 12 LEU HD23 H 1 0.890 0.02 . 2 . . . . . . . . . 6228 1 154 . 1 1 12 12 LEU C C 13 177.208 0.1 . 1 . . . . . . . . . 6228 1 155 . 1 1 13 13 ILE N N 15 121.118 0.1 . 1 . . . . . . . . . 6228 1 156 . 1 1 13 13 ILE H H 1 7.905 0.02 . 1 . . . . . . . . . 6228 1 157 . 1 1 13 13 ILE CA C 13 62.030 0.1 . 1 . . . . . . . . . 6228 1 158 . 1 1 13 13 ILE HA H 1 3.997 0.02 . 1 . . . . . . . . . 6228 1 159 . 1 1 13 13 ILE CB C 13 38.218 0.1 . 1 . . . . . . . . . 6228 1 160 . 1 1 13 13 ILE HB H 1 1.864 0.02 . 1 . . . . . . . . . 6228 1 161 . 1 1 13 13 ILE CG1 C 13 27.746 0.1 . 1 . . . . . . . . . 6228 1 162 . 1 1 13 13 ILE HG12 H 1 1.472 0.02 . 1 . . . . . . . . . 6228 1 163 . 1 1 13 13 ILE HG13 H 1 1.143 0.02 . 1 . . . . . . . . . 6228 1 164 . 1 1 13 13 ILE CD1 C 13 12.757 0.1 . 1 . . . . . . . . . 6228 1 165 . 1 1 13 13 ILE HD11 H 1 0.811 0.02 . 1 . . . . . . . . . 6228 1 166 . 1 1 13 13 ILE HD12 H 1 0.811 0.02 . 1 . . . . . . . . . 6228 1 167 . 1 1 13 13 ILE HD13 H 1 0.811 0.02 . 1 . . . . . . . . . 6228 1 168 . 1 1 13 13 ILE CG2 C 13 17.421 0.1 . 1 . . . . . . . . . 6228 1 169 . 1 1 13 13 ILE HG21 H 1 0.842 0.02 . 1 . . . . . . . . . 6228 1 170 . 1 1 13 13 ILE HG22 H 1 0.842 0.02 . 1 . . . . . . . . . 6228 1 171 . 1 1 13 13 ILE HG23 H 1 0.842 0.02 . 1 . . . . . . . . . 6228 1 172 . 1 1 13 13 ILE C C 13 178.274 0.1 . 1 . . . . . . . . . 6228 1 173 . 1 1 14 14 GLN N N 15 123.021 0.1 . 1 . . . . . . . . . 6228 1 174 . 1 1 14 14 GLN H H 1 8.244 0.02 . 1 . . . . . . . . . 6228 1 175 . 1 1 14 14 GLN CA C 13 56.728 0.1 . 1 . . . . . . . . . 6228 1 176 . 1 1 14 14 GLN HA H 1 4.185 0.02 . 1 . . . . . . . . . 6228 1 177 . 1 1 14 14 GLN CB C 13 29.032 0.1 . 1 . . . . . . . . . 6228 1 178 . 1 1 14 14 GLN HB2 H 1 1.971 0.02 . 1 . . . . . . . . . 6228 1 179 . 1 1 14 14 GLN HB3 H 1 2.061 0.02 . 1 . . . . . . . . . 6228 1 180 . 1 1 14 14 GLN CG C 13 33.792 0.1 . 1 . . . . . . . . . 6228 1 181 . 1 1 14 14 GLN HG2 H 1 2.337 0.02 . 1 . . . . . . . . . 6228 1 182 . 1 1 14 14 GLN HG3 H 1 2.337 0.02 . 1 . . . . . . . . . 6228 1 183 . 1 1 14 14 GLN NE2 N 15 111.921 0.1 . 1 . . . . . . . . . 6228 1 184 . 1 1 14 14 GLN HE21 H 1 7.456 0.02 . 2 . . . . . . . . . 6228 1 185 . 1 1 14 14 GLN HE22 H 1 6.808 0.02 . 2 . . . . . . . . . 6228 1 186 . 1 1 14 14 GLN C C 13 177.025 0.1 . 1 . . . . . . . . . 6228 1 187 . 1 1 15 15 GLN N N 15 120.661 0.1 . 1 . . . . . . . . . 6228 1 188 . 1 1 15 15 GLN H H 1 8.245 0.02 . 1 . . . . . . . . . 6228 1 189 . 1 1 15 15 GLN CA C 13 56.539 0.1 . 1 . . . . . . . . . 6228 1 190 . 1 1 15 15 GLN HA H 1 4.215 0.02 . 1 . . . . . . . . . 6228 1 191 . 1 1 15 15 GLN CB C 13 29.223 0.1 . 1 . . . . . . . . . 6228 1 192 . 1 1 15 15 GLN HB2 H 1 2.010 0.02 . 1 . . . . . . . . . 6228 1 193 . 1 1 15 15 GLN HB3 H 1 2.084 0.02 . 1 . . . . . . . . . 6228 1 194 . 1 1 15 15 GLN CG C 13 33.797 0.1 . 1 . . . . . . . . . 6228 1 195 . 1 1 15 15 GLN HG2 H 1 2.360 0.02 . 1 . . . . . . . . . 6228 1 196 . 1 1 15 15 GLN HG3 H 1 2.360 0.02 . 1 . . . . . . . . . 6228 1 197 . 1 1 15 15 GLN NE2 N 15 112.260 0.1 . 1 . . . . . . . . . 6228 1 198 . 1 1 15 15 GLN HE21 H 1 7.487 0.02 . 2 . . . . . . . . . 6228 1 199 . 1 1 15 15 GLN HE22 H 1 6.801 0.02 . 2 . . . . . . . . . 6228 1 200 . 1 1 15 15 GLN C C 13 176.648 0.1 . 1 . . . . . . . . . 6228 1 201 . 1 1 16 16 ALA N N 15 110.537 0.1 . 1 . . . . . . . . . 6228 1 202 . 1 1 16 16 ALA H H 1 8.234 0.02 . 1 . . . . . . . . . 6228 1 203 . 1 1 16 16 ALA CA C 13 53.407 0.1 . 1 . . . . . . . . . 6228 1 204 . 1 1 16 16 ALA HA H 1 4.263 0.02 . 1 . . . . . . . . . 6228 1 205 . 1 1 16 16 ALA CB C 13 19.021 0.1 . 1 . . . . . . . . . 6228 1 206 . 1 1 16 16 ALA HB1 H 1 1.402 0.02 . 1 . . . . . . . . . 6228 1 207 . 1 1 16 16 ALA HB2 H 1 1.402 0.02 . 1 . . . . . . . . . 6228 1 208 . 1 1 16 16 ALA HB3 H 1 1.402 0.02 . 1 . . . . . . . . . 6228 1 209 . 1 1 16 16 ALA C C 13 176.328 0.1 . 1 . . . . . . . . . 6228 1 210 . 1 1 17 17 THR N N 15 112.897 0.1 . 1 . . . . . . . . . 6228 1 211 . 1 1 17 17 THR H H 1 8.101 0.02 . 1 . . . . . . . . . 6228 1 212 . 1 1 17 17 THR CA C 13 62.647 0.1 . 1 . . . . . . . . . 6228 1 213 . 1 1 17 17 THR HA H 1 4.220 0.02 . 1 . . . . . . . . . 6228 1 214 . 1 1 17 17 THR CB C 13 69.613 0.1 . 1 . . . . . . . . . 6228 1 215 . 1 1 17 17 THR HB H 1 4.223 0.02 . 1 . . . . . . . . . 6228 1 216 . 1 1 17 17 THR CG2 C 13 21.633 0.1 . 1 . . . . . . . . . 6228 1 217 . 1 1 17 17 THR HG21 H 1 1.193 0.02 . 1 . . . . . . . . . 6228 1 218 . 1 1 17 17 THR HG22 H 1 1.193 0.02 . 1 . . . . . . . . . 6228 1 219 . 1 1 17 17 THR HG23 H 1 1.193 0.02 . 1 . . . . . . . . . 6228 1 220 . 1 1 17 17 THR C C 13 178.481 0.1 . 1 . . . . . . . . . 6228 1 221 . 1 1 18 18 SER N N 15 117.768 0.1 . 1 . . . . . . . . . 6228 1 222 . 1 1 18 18 SER H H 1 8.101 0.02 . 1 . . . . . . . . . 6228 1 223 . 1 1 18 18 SER CA C 13 59.177 0.1 . 1 . . . . . . . . . 6228 1 224 . 1 1 18 18 SER HA H 1 4.329 0.02 . 1 . . . . . . . . . 6228 1 225 . 1 1 18 18 SER CB C 13 63.563 0.1 . 1 . . . . . . . . . 6228 1 226 . 1 1 18 18 SER HB2 H 1 3.879 0.02 . 1 . . . . . . . . . 6228 1 227 . 1 1 18 18 SER HB3 H 1 4.002 0.02 . 1 . . . . . . . . . 6228 1 228 . 1 1 18 18 SER C C 13 174.859 0.1 . 1 . . . . . . . . . 6228 1 229 . 1 1 19 19 ILE N N 15 123.097 0.1 . 1 . . . . . . . . . 6228 1 230 . 1 1 19 19 ILE H H 1 8.209 0.02 . 1 . . . . . . . . . 6228 1 231 . 1 1 19 19 ILE CA C 13 63.426 0.1 . 1 . . . . . . . . . 6228 1 232 . 1 1 19 19 ILE HA H 1 3.724 0.02 . 1 . . . . . . . . . 6228 1 233 . 1 1 19 19 ILE CB C 13 37.583 0.1 . 1 . . . . . . . . . 6228 1 234 . 1 1 19 19 ILE HB H 1 1.839 0.02 . 1 . . . . . . . . . 6228 1 235 . 1 1 19 19 ILE CG1 C 13 28.413 0.1 . 1 . . . . . . . . . 6228 1 236 . 1 1 19 19 ILE HG12 H 1 1.491 0.02 . 1 . . . . . . . . . 6228 1 237 . 1 1 19 19 ILE HG13 H 1 1.227 0.02 . 1 . . . . . . . . . 6228 1 238 . 1 1 19 19 ILE CD1 C 13 12.690 0.1 . 1 . . . . . . . . . 6228 1 239 . 1 1 19 19 ILE HD11 H 1 0.809 0.02 . 1 . . . . . . . . . 6228 1 240 . 1 1 19 19 ILE HD12 H 1 0.809 0.02 . 1 . . . . . . . . . 6228 1 241 . 1 1 19 19 ILE HD13 H 1 0.809 0.02 . 1 . . . . . . . . . 6228 1 242 . 1 1 19 19 ILE CG2 C 13 18.183 0.1 . 1 . . . . . . . . . 6228 1 243 . 1 1 19 19 ILE HG21 H 1 0.841 0.02 . 1 . . . . . . . . . 6228 1 244 . 1 1 19 19 ILE HG22 H 1 0.841 0.02 . 1 . . . . . . . . . 6228 1 245 . 1 1 19 19 ILE HG23 H 1 0.841 0.02 . 1 . . . . . . . . . 6228 1 246 . 1 1 19 19 ILE C C 13 175.585 0.1 . 1 . . . . . . . . . 6228 1 247 . 1 1 20 20 GLU N N 15 120.813 0.1 . 1 . . . . . . . . . 6228 1 248 . 1 1 20 20 GLU H H 1 8.212 0.02 . 1 . . . . . . . . . 6228 1 249 . 1 1 20 20 GLU CA C 13 59.268 0.1 . 1 . . . . . . . . . 6228 1 250 . 1 1 20 20 GLU HA H 1 3.967 0.02 . 1 . . . . . . . . . 6228 1 251 . 1 1 20 20 GLU CB C 13 29.336 0.1 . 1 . . . . . . . . . 6228 1 252 . 1 1 20 20 GLU HB2 H 1 2.059 0.02 . 2 . . . . . . . . . 6228 1 253 . 1 1 20 20 GLU HB3 H 1 1.971 0.02 . 2 . . . . . . . . . 6228 1 254 . 1 1 20 20 GLU CG C 13 36.430 0.1 . 1 . . . . . . . . . 6228 1 255 . 1 1 20 20 GLU HG2 H 1 2.298 0.02 . 2 . . . . . . . . . 6228 1 256 . 1 1 20 20 GLU HG3 H 1 2.252 0.02 . 2 . . . . . . . . . 6228 1 257 . 1 1 20 20 GLU C C 13 177.133 0.1 . 1 . . . . . . . . . 6228 1 258 . 1 1 21 21 ARG N N 15 118.606 0.1 . 1 . . . . . . . . . 6228 1 259 . 1 1 21 21 ARG H H 1 7.740 0.02 . 1 . . . . . . . . . 6228 1 260 . 1 1 21 21 ARG CA C 13 58.269 0.1 . 1 . . . . . . . . . 6228 1 261 . 1 1 21 21 ARG HA H 1 4.065 0.02 . 1 . . . . . . . . . 6228 1 262 . 1 1 21 21 ARG CB C 13 30.038 0.1 . 1 . . . . . . . . . 6228 1 263 . 1 1 21 21 ARG HB2 H 1 1.815 0.02 . 1 . . . . . . . . . 6228 1 264 . 1 1 21 21 ARG HB3 H 1 1.815 0.02 . 1 . . . . . . . . . 6228 1 265 . 1 1 21 21 ARG CG C 13 27.493 0.1 . 1 . . . . . . . . . 6228 1 266 . 1 1 21 21 ARG HG2 H 1 1.644 0.02 . 2 . . . . . . . . . 6228 1 267 . 1 1 21 21 ARG HG3 H 1 1.544 0.02 . 2 . . . . . . . . . 6228 1 268 . 1 1 21 21 ARG CD C 13 43.190 0.1 . 1 . . . . . . . . . 6228 1 269 . 1 1 21 21 ARG HD2 H 1 3.132 0.02 . 1 . . . . . . . . . 6228 1 270 . 1 1 21 21 ARG HD3 H 1 3.132 0.02 . 1 . . . . . . . . . 6228 1 271 . 1 1 21 21 ARG C C 13 178.869 0.1 . 1 . . . . . . . . . 6228 1 272 . 1 1 22 22 LEU N N 15 120.661 0.1 . 1 . . . . . . . . . 6228 1 273 . 1 1 22 22 LEU H H 1 8.086 0.02 . 1 . . . . . . . . . 6228 1 274 . 1 1 22 22 LEU CA C 13 57.412 0.1 . 1 . . . . . . . . . 6228 1 275 . 1 1 22 22 LEU HA H 1 4.050 0.02 . 1 . . . . . . . . . 6228 1 276 . 1 1 22 22 LEU CB C 13 42.081 0.1 . 1 . . . . . . . . . 6228 1 277 . 1 1 22 22 LEU HB2 H 1 1.655 0.02 . 1 . . . . . . . . . 6228 1 278 . 1 1 22 22 LEU HB3 H 1 1.191 0.02 . 1 . . . . . . . . . 6228 1 279 . 1 1 22 22 LEU CG C 13 26.548 0.1 . 1 . . . . . . . . . 6228 1 280 . 1 1 22 22 LEU HG H 1 1.524 0.02 . 1 . . . . . . . . . 6228 1 281 . 1 1 22 22 LEU CD1 C 13 22.807 0.1 . 1 . . . . . . . . . 6228 1 282 . 1 1 22 22 LEU HD11 H 1 0.515 0.02 . 1 . . . . . . . . . 6228 1 283 . 1 1 22 22 LEU HD12 H 1 0.515 0.02 . 1 . . . . . . . . . 6228 1 284 . 1 1 22 22 LEU HD13 H 1 0.515 0.02 . 1 . . . . . . . . . 6228 1 285 . 1 1 22 22 LEU CD2 C 13 24.805 0.1 . 1 . . . . . . . . . 6228 1 286 . 1 1 22 22 LEU HD21 H 1 0.432 0.02 . 1 . . . . . . . . . 6228 1 287 . 1 1 22 22 LEU HD22 H 1 0.432 0.02 . 1 . . . . . . . . . 6228 1 288 . 1 1 22 22 LEU HD23 H 1 0.432 0.02 . 1 . . . . . . . . . 6228 1 289 . 1 1 22 22 LEU C C 13 179.019 0.1 . 1 . . . . . . . . . 6228 1 290 . 1 1 23 23 CYS N N 15 114.115 0.1 . 1 . . . . . . . . . 6228 1 291 . 1 1 23 23 CYS H H 1 8.300 0.02 . 1 . . . . . . . . . 6228 1 292 . 1 1 23 23 CYS CA C 13 55.671 0.1 . 1 . . . . . . . . . 6228 1 293 . 1 1 23 23 CYS HA H 1 4.810 0.02 . 1 . . . . . . . . . 6228 1 294 . 1 1 23 23 CYS CB C 13 39.482 0.1 . 1 . . . . . . . . . 6228 1 295 . 1 1 23 23 CYS HB2 H 1 2.950 0.02 . 1 . . . . . . . . . 6228 1 296 . 1 1 23 23 CYS HB3 H 1 3.280 0.02 . 1 . . . . . . . . . 6228 1 297 . 1 1 23 23 CYS C C 13 179.831 0.1 . 1 . . . . . . . . . 6228 1 298 . 1 1 24 24 GLN N N 15 120.661 0.1 . 1 . . . . . . . . . 6228 1 299 . 1 1 24 24 GLN H H 1 7.593 0.02 . 1 . . . . . . . . . 6228 1 300 . 1 1 24 24 GLN CA C 13 58.594 0.1 . 1 . . . . . . . . . 6228 1 301 . 1 1 24 24 GLN HA H 1 4.111 0.02 . 1 . . . . . . . . . 6228 1 302 . 1 1 24 24 GLN CB C 13 28.593 0.1 . 1 . . . . . . . . . 6228 1 303 . 1 1 24 24 GLN HB2 H 1 2.088 0.02 . 1 . . . . . . . . . 6228 1 304 . 1 1 24 24 GLN HB3 H 1 1.895 0.02 . 1 . . . . . . . . . 6228 1 305 . 1 1 24 24 GLN CG C 13 33.475 0.1 . 1 . . . . . . . . . 6228 1 306 . 1 1 24 24 GLN HG2 H 1 2.226 0.02 . 1 . . . . . . . . . 6228 1 307 . 1 1 24 24 GLN HG3 H 1 2.226 0.02 . 1 . . . . . . . . . 6228 1 308 . 1 1 24 24 GLN NE2 N 15 111.428 0.1 . 1 . . . . . . . . . 6228 1 309 . 1 1 24 24 GLN HE21 H 1 7.461 0.02 . 2 . . . . . . . . . 6228 1 310 . 1 1 24 24 GLN HE22 H 1 6.787 0.02 . 2 . . . . . . . . . 6228 1 311 . 1 1 24 24 GLN C C 13 176.040 0.1 . 1 . . . . . . . . . 6228 1 312 . 1 1 25 25 HIS N N 15 114.571 0.1 . 1 . . . . . . . . . 6228 1 313 . 1 1 25 25 HIS H H 1 8.268 0.02 . 1 . . . . . . . . . 6228 1 314 . 1 1 25 25 HIS CA C 13 55.617 0.1 . 1 . . . . . . . . . 6228 1 315 . 1 1 25 25 HIS HA H 1 4.574 0.02 . 1 . . . . . . . . . 6228 1 316 . 1 1 25 25 HIS CB C 13 28.555 0.1 . 1 . . . . . . . . . 6228 1 317 . 1 1 25 25 HIS HB2 H 1 2.966 0.02 . 1 . . . . . . . . . 6228 1 318 . 1 1 25 25 HIS HB3 H 1 3.190 0.02 . 1 . . . . . . . . . 6228 1 319 . 1 1 25 25 HIS CD2 C 13 119.964 0.1 . 1 . . . . . . . . . 6228 1 320 . 1 1 25 25 HIS HD2 H 1 7.072 0.02 . 1 . . . . . . . . . 6228 1 321 . 1 1 25 25 HIS CE1 C 13 137.119 0.1 . 1 . . . . . . . . . 6228 1 322 . 1 1 25 25 HIS HE1 H 1 8.247 0.02 . 1 . . . . . . . . . 6228 1 323 . 1 1 25 25 HIS C C 13 176.491 0.1 . 1 . . . . . . . . . 6228 1 324 . 1 1 26 26 TYR N N 15 120.357 0.1 . 1 . . . . . . . . . 6228 1 325 . 1 1 26 26 TYR H H 1 7.759 0.02 . 1 . . . . . . . . . 6228 1 326 . 1 1 26 26 TYR CA C 13 58.497 0.1 . 1 . . . . . . . . . 6228 1 327 . 1 1 26 26 TYR HA H 1 4.411 0.02 . 1 . . . . . . . . . 6228 1 328 . 1 1 26 26 TYR CB C 13 39.390 0.1 . 1 . . . . . . . . . 6228 1 329 . 1 1 26 26 TYR HB2 H 1 2.796 0.02 . 1 . . . . . . . . . 6228 1 330 . 1 1 26 26 TYR HB3 H 1 2.862 0.02 . 1 . . . . . . . . . 6228 1 331 . 1 1 26 26 TYR CD1 C 13 134.046 0.1 . 1 . . . . . . . . . 6228 1 332 . 1 1 26 26 TYR HD1 H 1 7.117 0.02 . 1 . . . . . . . . . 6228 1 333 . 1 1 26 26 TYR CE1 C 13 118.158 0.1 . 1 . . . . . . . . . 6228 1 334 . 1 1 26 26 TYR HE1 H 1 6.813 0.02 . 1 . . . . . . . . . 6228 1 335 . 1 1 26 26 TYR CE2 C 13 118.158 0.1 . 1 . . . . . . . . . 6228 1 336 . 1 1 26 26 TYR HE2 H 1 6.813 0.02 . 1 . . . . . . . . . 6228 1 337 . 1 1 26 26 TYR CD2 C 13 134.046 0.1 . 1 . . . . . . . . . 6228 1 338 . 1 1 26 26 TYR HD2 H 1 7.117 0.02 . 1 . . . . . . . . . 6228 1 339 . 1 1 26 26 TYR C C 13 173.693 0.1 . 1 . . . . . . . . . 6228 1 340 . 1 1 27 27 ILE N N 15 110.765 0.1 . 1 . . . . . . . . . 6228 1 341 . 1 1 27 27 ILE H H 1 8.469 0.02 . 1 . . . . . . . . . 6228 1 342 . 1 1 27 27 ILE CA C 13 60.920 0.1 . 1 . . . . . . . . . 6228 1 343 . 1 1 27 27 ILE HA H 1 4.200 0.02 . 1 . . . . . . . . . 6228 1 344 . 1 1 27 27 ILE CB C 13 37.908 0.1 . 1 . . . . . . . . . 6228 1 345 . 1 1 27 27 ILE HB H 1 1.825 0.02 . 1 . . . . . . . . . 6228 1 346 . 1 1 27 27 ILE CG1 C 13 27.278 0.1 . 1 . . . . . . . . . 6228 1 347 . 1 1 27 27 ILE HG12 H 1 1.451 0.02 . 1 . . . . . . . . . 6228 1 348 . 1 1 27 27 ILE HG13 H 1 1.146 0.02 . 1 . . . . . . . . . 6228 1 349 . 1 1 27 27 ILE CD1 C 13 12.490 0.1 . 1 . . . . . . . . . 6228 1 350 . 1 1 27 27 ILE HD11 H 1 0.816 0.02 . 1 . . . . . . . . . 6228 1 351 . 1 1 27 27 ILE HD12 H 1 0.816 0.02 . 1 . . . . . . . . . 6228 1 352 . 1 1 27 27 ILE HD13 H 1 0.816 0.02 . 1 . . . . . . . . . 6228 1 353 . 1 1 27 27 ILE CG2 C 13 17.367 0.1 . 1 . . . . . . . . . 6228 1 354 . 1 1 27 27 ILE HG21 H 1 0.877 0.02 . 1 . . . . . . . . . 6228 1 355 . 1 1 27 27 ILE HG22 H 1 0.877 0.02 . 1 . . . . . . . . . 6228 1 356 . 1 1 27 27 ILE HG23 H 1 0.877 0.02 . 1 . . . . . . . . . 6228 1 357 . 1 1 27 27 ILE C C 13 175.099 0.1 . 1 . . . . . . . . . 6228 1 358 . 1 1 28 28 GLY N N 15 116.094 0.1 . 1 . . . . . . . . . 6228 1 359 . 1 1 28 28 GLY H H 1 8.633 0.02 . 1 . . . . . . . . . 6228 1 360 . 1 1 28 28 GLY CA C 13 45.217 0.1 . 1 . . . . . . . . . 6228 1 361 . 1 1 28 28 GLY HA2 H 1 4.224 0.02 . 2 . . . . . . . . . 6228 1 362 . 1 1 28 28 GLY HA3 H 1 3.734 0.02 . 2 . . . . . . . . . 6228 1 363 . 1 1 28 28 GLY C C 13 176.596 0.1 . 1 . . . . . . . . . 6228 1 364 . 1 1 29 29 TRP N N 15 123.630 0.1 . 1 . . . . . . . . . 6228 1 365 . 1 1 29 29 TRP H H 1 8.231 0.02 . 1 . . . . . . . . . 6228 1 366 . 1 1 29 29 TRP CA C 13 57.899 0.1 . 1 . . . . . . . . . 6228 1 367 . 1 1 29 29 TRP HA H 1 4.315 0.02 . 1 . . . . . . . . . 6228 1 368 . 1 1 29 29 TRP CB C 13 29.092 0.1 . 1 . . . . . . . . . 6228 1 369 . 1 1 29 29 TRP HB2 H 1 3.233 0.02 . 1 . . . . . . . . . 6228 1 370 . 1 1 29 29 TRP HB3 H 1 3.061 0.02 . 1 . . . . . . . . . 6228 1 371 . 1 1 29 29 TRP CD1 C 13 127.186 0.1 . 1 . . . . . . . . . 6228 1 372 . 1 1 29 29 TRP HD1 H 1 7.168 0.02 . 1 . . . . . . . . . 6228 1 373 . 1 1 29 29 TRP NE1 N 15 130.012 0.1 . 1 . . . . . . . . . 6228 1 374 . 1 1 29 29 TRP HE1 H 1 10.109 0.02 . 1 . . . . . . . . . 6228 1 375 . 1 1 29 29 TRP CZ2 C 13 114.728 0.1 . 1 . . . . . . . . . 6228 1 376 . 1 1 29 29 TRP HZ2 H 1 7.406 0.02 . 1 . . . . . . . . . 6228 1 377 . 1 1 29 29 TRP CH2 C 13 124.477 0.1 . 1 . . . . . . . . . 6228 1 378 . 1 1 29 29 TRP HH2 H 1 7.093 0.02 . 1 . . . . . . . . . 6228 1 379 . 1 1 29 29 TRP CZ3 C 13 121.950 0.1 . 1 . . . . . . . . . 6228 1 380 . 1 1 29 29 TRP HZ3 H 1 6.986 0.02 . 1 . . . . . . . . . 6228 1 381 . 1 1 29 29 TRP CE3 C 13 120.686 0.1 . 1 . . . . . . . . . 6228 1 382 . 1 1 29 29 TRP HE3 H 1 7.440 0.02 . 1 . . . . . . . . . 6228 1 383 . 1 1 29 29 TRP C C 13 173.153 0.1 . 1 . . . . . . . . . 6228 1 384 . 1 1 30 30 CYS N N 15 123.228 0.1 . 1 . . . . . . . . . 6228 1 385 . 1 1 30 30 CYS H H 1 6.340 0.02 . 1 . . . . . . . . . 6228 1 386 . 1 1 30 30 CYS CB C 13 40.924 0.1 . 1 . . . . . . . . . 6228 1 387 . 1 1 30 30 CYS HB2 H 1 2.644 0.02 . 2 . . . . . . . . . 6228 1 388 . 1 1 30 30 CYS HB3 H 1 1.511 0.02 . 2 . . . . . . . . . 6228 1 389 . 1 1 30 30 CYS C C 13 173.995 0.1 . 1 . . . . . . . . . 6228 1 390 . 1 1 31 31 PRO CA C 13 63.332 0.1 . 1 . . . . . . . . . 6228 1 391 . 1 1 31 31 PRO HA H 1 3.785 0.02 . 1 . . . . . . . . . 6228 1 392 . 1 1 31 31 PRO CB C 13 31.338 0.1 . 1 . . . . . . . . . 6228 1 393 . 1 1 31 31 PRO HB2 H 1 1.809 0.02 . 2 . . . . . . . . . 6228 1 394 . 1 1 31 31 PRO HB3 H 1 1.074 0.02 . 2 . . . . . . . . . 6228 1 395 . 1 1 31 31 PRO CG C 13 26.015 0.1 . 1 . . . . . . . . . 6228 1 396 . 1 1 31 31 PRO HG2 H 1 1.337 0.02 . 2 . . . . . . . . . 6228 1 397 . 1 1 31 31 PRO HG3 H 1 0.668 0.02 . 2 . . . . . . . . . 6228 1 398 . 1 1 31 31 PRO CD C 13 50.420 0.1 . 1 . . . . . . . . . 6228 1 399 . 1 1 31 31 PRO HD2 H 1 2.377 0.02 . 2 . . . . . . . . . 6228 1 400 . 1 1 31 31 PRO HD3 H 1 2.061 0.02 . 2 . . . . . . . . . 6228 1 401 . 1 1 32 32 PHE N N 15 116.474 0.1 . 1 . . . . . . . . . 6228 1 402 . 1 1 32 32 PHE H H 1 6.553 0.02 . 1 . . . . . . . . . 6228 1 403 . 1 1 32 32 PHE CA C 13 57.203 0.1 . 1 . . . . . . . . . 6228 1 404 . 1 1 32 32 PHE HA H 1 4.474 0.02 . 1 . . . . . . . . . 6228 1 405 . 1 1 32 32 PHE CB C 13 39.434 0.1 . 1 . . . . . . . . . 6228 1 406 . 1 1 32 32 PHE HB2 H 1 2.346 0.02 . 1 . . . . . . . . . 6228 1 407 . 1 1 32 32 PHE HB3 H 1 3.251 0.02 . 1 . . . . . . . . . 6228 1 408 . 1 1 32 32 PHE CD1 C 13 131.699 0.1 . 1 . . . . . . . . . 6228 1 409 . 1 1 32 32 PHE HD1 H 1 6.910 0.02 . 1 . . . . . . . . . 6228 1 410 . 1 1 32 32 PHE CE1 C 13 131.699 0.1 . 1 . . . . . . . . . 6228 1 411 . 1 1 32 32 PHE HE1 H 1 7.263 0.02 . 1 . . . . . . . . . 6228 1 412 . 1 1 32 32 PHE CZ C 13 129.894 0.1 . 1 . . . . . . . . . 6228 1 413 . 1 1 32 32 PHE HZ H 1 7.228 0.02 . 1 . . . . . . . . . 6228 1 414 . 1 1 32 32 PHE CE2 C 13 131.699 0.1 . 1 . . . . . . . . . 6228 1 415 . 1 1 32 32 PHE HE2 H 1 7.263 0.02 . 1 . . . . . . . . . 6228 1 416 . 1 1 32 32 PHE CD2 C 13 131.699 0.1 . 1 . . . . . . . . . 6228 1 417 . 1 1 32 32 PHE HD2 H 1 6.910 0.02 . 1 . . . . . . . . . 6228 1 418 . 1 1 32 32 PHE C C 13 175.484 0.1 . 1 . . . . . . . . . 6228 1 419 . 1 1 33 33 TRP N N 15 124.467 0.1 . 1 . . . . . . . . . 6228 1 420 . 1 1 33 33 TRP H H 1 6.957 0.02 . 1 . . . . . . . . . 6228 1 421 . 1 1 33 33 TRP CA C 13 57.921 0.1 . 1 . . . . . . . . . 6228 1 422 . 1 1 33 33 TRP HA H 1 4.493 0.02 . 1 . . . . . . . . . 6228 1 423 . 1 1 33 33 TRP CB C 13 29.825 0.1 . 1 . . . . . . . . . 6228 1 424 . 1 1 33 33 TRP HB2 H 1 3.069 0.02 . 1 . . . . . . . . . 6228 1 425 . 1 1 33 33 TRP HB3 H 1 3.153 0.02 . 1 . . . . . . . . . 6228 1 426 . 1 1 33 33 TRP CD1 C 13 125.200 0.1 . 1 . . . . . . . . . 6228 1 427 . 1 1 33 33 TRP HD1 H 1 6.955 0.02 . 1 . . . . . . . . . 6228 1 428 . 1 1 33 33 TRP NE1 N 15 128.751 0.1 . 1 . . . . . . . . . 6228 1 429 . 1 1 33 33 TRP HE1 H 1 10.077 0.02 . 1 . . . . . . . . . 6228 1 430 . 1 1 33 33 TRP CZ2 C 13 114.728 0.1 . 1 . . . . . . . . . 6228 1 431 . 1 1 33 33 TRP HZ2 H 1 7.385 0.02 . 1 . . . . . . . . . 6228 1 432 . 1 1 33 33 TRP CH2 C 13 124.658 0.1 . 1 . . . . . . . . . 6228 1 433 . 1 1 33 33 TRP HH2 H 1 7.134 0.02 . 1 . . . . . . . . . 6228 1 434 . 1 1 33 33 TRP CZ3 C 13 121.589 0.1 . 1 . . . . . . . . . 6228 1 435 . 1 1 33 33 TRP HZ3 H 1 7.039 0.02 . 1 . . . . . . . . . 6228 1 436 . 1 1 33 33 TRP CE3 C 13 121.408 0.1 . 1 . . . . . . . . . 6228 1 437 . 1 1 33 33 TRP HE3 H 1 7.183 0.02 . 1 . . . . . . . . . 6228 1 438 . 1 1 33 33 TRP C C 13 174.302 0.1 . 1 . . . . . . . . . 6228 1 stop_ save_