data_25280 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25280 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments of mouse BMAL1 transactivation domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-10 _Entry.Accession_date 2014-10-10 _Entry.Last_release_date 2015-04-27 _Entry.Original_release_date 2015-04-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Hsiau-Wei Lee . . . . 25280 2 Chelsea Gustafson . L. . . 25280 3 Nicole Parsley . C. . . 25280 4 Carrie Partch . L. . . 25280 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25280 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BMAL1 . 25280 Clock . 25280 circadian . 25280 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25280 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 200 25280 '15N chemical shifts' 49 25280 '1H chemical shifts' 309 25280 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 . . 2016-09-13 2014-10-10 update BMRB 'update entry citation' 25280 1 . . 2015-04-27 2014-10-10 original author 'original release' 25280 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MVQ 'BMRB Entry Tracking System' 25280 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25280 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25961797 _Citation.Full_citation . _Citation.Title ; Cryptochrome 1 regulates the circadian clock through dynamic interactions with the BMAL1 C terminus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 6 _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 476 _Citation.Page_last 484 _Citation.Year 2015 _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 Haiyan Xu . . . . 25280 1 2 Chelsea Guftafson . L. . . 25280 1 3 Patrick Sammons . J. . . 25280 1 4 Sanjoy Khan . K. . . 25280 1 5 Nicole Parsley . C. . . 25280 1 6 Chidambaram Ramanathan . . . . 25280 1 7 Hsiau-Wei Lee . . . . 25280 1 8 Andrew Liu . C. . . 25280 1 9 Carrie Partch . L. . . 25280 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25280 _Assembly.ID 1 _Assembly.Name 'mouse BMAL1 transactivation domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'mouse BMAL1 transactivation domain' 1 $mBMAL1-TAD A . yes native no no . . . 25280 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mBMAL1-TAD _Entity.Sf_category entity _Entity.Sf_framecode mBMAL1-TAD _Entity.Entry_ID 25280 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mBMAL1-TAD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AMDPEFIGIDMIDNDQGSSS PSNDEAAMAVIMSLLEADAG LGGPVDFSDLPWPL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5624.217 _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 1 573 ALA . 25280 1 2 574 MET . 25280 1 3 575 ASP . 25280 1 4 576 PRO . 25280 1 5 577 GLU . 25280 1 6 578 PHE . 25280 1 7 579 ILE . 25280 1 8 580 GLY . 25280 1 9 581 ILE . 25280 1 10 582 ASP . 25280 1 11 583 MET . 25280 1 12 584 ILE . 25280 1 13 585 ASP . 25280 1 14 586 ASN . 25280 1 15 587 ASP . 25280 1 16 588 GLN . 25280 1 17 589 GLY . 25280 1 18 590 SER . 25280 1 19 591 SER . 25280 1 20 592 SER . 25280 1 21 593 PRO . 25280 1 22 594 SER . 25280 1 23 595 ASN . 25280 1 24 596 ASP . 25280 1 25 597 GLU . 25280 1 26 598 ALA . 25280 1 27 599 ALA . 25280 1 28 600 MET . 25280 1 29 601 ALA . 25280 1 30 602 VAL . 25280 1 31 603 ILE . 25280 1 32 604 MET . 25280 1 33 605 SER . 25280 1 34 606 LEU . 25280 1 35 607 LEU . 25280 1 36 608 GLU . 25280 1 37 609 ALA . 25280 1 38 610 ASP . 25280 1 39 611 ALA . 25280 1 40 612 GLY . 25280 1 41 613 LEU . 25280 1 42 614 GLY . 25280 1 43 615 GLY . 25280 1 44 616 PRO . 25280 1 45 617 VAL . 25280 1 46 618 ASP . 25280 1 47 619 PHE . 25280 1 48 620 SER . 25280 1 49 621 ASP . 25280 1 50 622 LEU . 25280 1 51 623 PRO . 25280 1 52 624 TRP . 25280 1 53 625 PRO . 25280 1 54 626 LEU . 25280 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 . ALA 1 1 25280 1 . MET 2 2 25280 1 . ASP 3 3 25280 1 . PRO 4 4 25280 1 . GLU 5 5 25280 1 . PHE 6 6 25280 1 . ILE 7 7 25280 1 . GLY 8 8 25280 1 . ILE 9 9 25280 1 . ASP 10 10 25280 1 . MET 11 11 25280 1 . ILE 12 12 25280 1 . ASP 13 13 25280 1 . ASN 14 14 25280 1 . ASP 15 15 25280 1 . GLN 16 16 25280 1 . GLY 17 17 25280 1 . SER 18 18 25280 1 . SER 19 19 25280 1 . SER 20 20 25280 1 . PRO 21 21 25280 1 . SER 22 22 25280 1 . ASN 23 23 25280 1 . ASP 24 24 25280 1 . GLU 25 25 25280 1 . ALA 26 26 25280 1 . ALA 27 27 25280 1 . MET 28 28 25280 1 . ALA 29 29 25280 1 . VAL 30 30 25280 1 . ILE 31 31 25280 1 . MET 32 32 25280 1 . SER 33 33 25280 1 . LEU 34 34 25280 1 . LEU 35 35 25280 1 . GLU 36 36 25280 1 . ALA 37 37 25280 1 . ASP 38 38 25280 1 . ALA 39 39 25280 1 . GLY 40 40 25280 1 . LEU 41 41 25280 1 . GLY 42 42 25280 1 . GLY 43 43 25280 1 . PRO 44 44 25280 1 . VAL 45 45 25280 1 . ASP 46 46 25280 1 . PHE 47 47 25280 1 . SER 48 48 25280 1 . ASP 49 49 25280 1 . LEU 50 50 25280 1 . PRO 51 51 25280 1 . TRP 52 52 25280 1 . PRO 53 53 25280 1 . LEU 54 54 25280 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 25280 _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 $mBMAL1-TAD . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 25280 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 25280 _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 $mBMAL1-TAD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET22b . . . 25280 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25280 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 mBMAL1-TAD '[U-100% 13C; U-100% 15N]' . . 1 $mBMAL1-TAD . . 0.3 . . mM . . . . 25280 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 25280 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25280 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25280 1 5 MES 'natural abundance' . . . . . . 10 . . mM . . . . 25280 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25280 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 mBMAL1-TAD '[U-100% 15N]' . . 1 $mBMAL1-TAD . . 0.6 . . mM . . . . 25280 2 2 D2O [U-2H] . . . . . . 10 . . % . . . . 25280 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25280 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25280 2 5 MES 'natural abundance' . . . . . . 10 . . mM . . . . 25280 2 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 25280 _Sample_condition_list.ID 1 _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' 50 . mM 25280 1 pH 6.5 . pH 25280 1 pressure 1 . atm 25280 1 temperature 298 . K 25280 1 stop_ save_ ############################ # Computer software used # ############################ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 25280 _Software.ID 1 _Software.Name Sparky _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25280 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25280 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25280 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25280 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25280 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25280 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25280 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25280 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25280 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25280 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25280 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25280 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25280 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25280 5 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25280 _Software.ID 6 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25280 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25280 6 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 25280 _Software.ID 7 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 25280 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25280 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25280 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'With Cryoprobe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25280 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 'With Cryoprobe' . . 25280 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 25280 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25280 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25280 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25280 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25280 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25280 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25280 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25280 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25280 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25280 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25280 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25280 _Chem_shift_reference.ID 1 _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 . . . . . 25280 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25280 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25280 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25280 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25280 1 2 '2D 1H-13C HSQC aliphatic' . . . 25280 1 3 '3D CBCA(CO)NH' . . . 25280 1 4 '3D C(CO)NH' . . . 25280 1 5 '3D HNCO' . . . 25280 1 6 '3D HNCACB' . . . 25280 1 7 '3D H(CCO)NH' . . . 25280 1 8 '3D HCCH-TOCSY' . . . 25280 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 $Sparky . . 25280 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.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 ALA HB1 H 1 1.365 0.034 . 1 . . . A 573 ALA HB1 . 25280 1 2 . 1 1 1 1 ALA HB2 H 1 1.365 0.034 . 1 . . . A 573 ALA HB2 . 25280 1 3 . 1 1 1 1 ALA HB3 H 1 1.365 0.034 . 1 . . . A 573 ALA HB3 . 25280 1 4 . 1 1 1 1 ALA C C 13 177.929 0.100 . 1 . . . A 573 ALA C . 25280 1 5 . 1 1 1 1 ALA CA C 13 53.117 0.034 . 1 . . . A 573 ALA CA . 25280 1 6 . 1 1 1 1 ALA CB C 13 19.261 0.049 . 1 . . . A 573 ALA CB . 25280 1 7 . 1 1 2 2 MET H H 1 8.461 0.001 . 1 . . . A 574 MET H . 25280 1 8 . 1 1 2 2 MET HA H 1 4.485 0.010 . 1 . . . A 574 MET HA . 25280 1 9 . 1 1 2 2 MET HG2 H 1 2.539 0.008 . 2 . . . A 574 MET HG2 . 25280 1 10 . 1 1 2 2 MET HG3 H 1 2.539 0.008 . 2 . . . A 574 MET HG3 . 25280 1 11 . 1 1 2 2 MET C C 13 175.789 0.100 . 1 . . . A 574 MET C . 25280 1 12 . 1 1 2 2 MET CA C 13 54.944 0.028 . 1 . . . A 574 MET CA . 25280 1 13 . 1 1 2 2 MET CB C 13 32.476 0.086 . 1 . . . A 574 MET CB . 25280 1 14 . 1 1 2 2 MET N N 15 118.842 0.024 . 1 . . . A 574 MET N . 25280 1 15 . 1 1 3 3 ASP H H 1 8.101 0.001 . 1 . . . A 575 ASP H . 25280 1 16 . 1 1 3 3 ASP HB2 H 1 2.750 0.001 . 2 . . . A 575 ASP HB2 . 25280 1 17 . 1 1 3 3 ASP CA C 13 52.807 0.035 . 1 . . . A 575 ASP CA . 25280 1 18 . 1 1 3 3 ASP CB C 13 40.926 0.066 . 1 . . . A 575 ASP CB . 25280 1 19 . 1 1 3 3 ASP N N 15 123.804 0.009 . 1 . . . A 575 ASP N . 25280 1 20 . 1 1 4 4 PRO HA H 1 4.344 0.007 . 1 . . . A 576 PRO HA . 25280 1 21 . 1 1 4 4 PRO HB2 H 1 2.260 0.034 . 2 . . . A 576 PRO HB2 . 25280 1 22 . 1 1 4 4 PRO HB3 H 1 1.850 0.034 . 2 . . . A 576 PRO HB3 . 25280 1 23 . 1 1 4 4 PRO HG2 H 1 2.000 0.001 . 2 . . . A 576 PRO HG2 . 25280 1 24 . 1 1 4 4 PRO HG3 H 1 2.000 0.001 . 2 . . . A 576 PRO HG3 . 25280 1 25 . 1 1 4 4 PRO HD2 H 1 3.756 0.024 . 2 . . . A 576 PRO HD2 . 25280 1 26 . 1 1 4 4 PRO HD3 H 1 3.756 0.024 . 2 . . . A 576 PRO HD3 . 25280 1 27 . 1 1 4 4 PRO C C 13 177.164 0.100 . 1 . . . A 576 PRO C . 25280 1 28 . 1 1 4 4 PRO CA C 13 63.623 0.076 . 1 . . . A 576 PRO CA . 25280 1 29 . 1 1 4 4 PRO CB C 13 32.082 0.136 . 1 . . . A 576 PRO CB . 25280 1 30 . 1 1 4 4 PRO CG C 13 27.374 0.107 . 1 . . . A 576 PRO CG . 25280 1 31 . 1 1 4 4 PRO CD C 13 50.593 0.053 . 1 . . . A 576 PRO CD . 25280 1 32 . 1 1 5 5 GLU H H 1 8.524 0.002 . 1 . . . A 577 GLU H . 25280 1 33 . 1 1 5 5 GLU HA H 1 4.122 0.008 . 1 . . . A 577 GLU HA . 25280 1 34 . 1 1 5 5 GLU HB2 H 1 1.845 0.003 . 2 . . . A 577 GLU HB2 . 25280 1 35 . 1 1 5 5 GLU HB3 H 1 1.845 0.003 . 2 . . . A 577 GLU HB3 . 25280 1 36 . 1 1 5 5 GLU HG2 H 1 2.105 0.018 . 2 . . . A 577 GLU HG2 . 25280 1 37 . 1 1 5 5 GLU HG3 H 1 2.105 0.018 . 2 . . . A 577 GLU HG3 . 25280 1 38 . 1 1 5 5 GLU C C 13 176.349 0.100 . 1 . . . A 577 GLU C . 25280 1 39 . 1 1 5 5 GLU CA C 13 56.941 0.141 . 1 . . . A 577 GLU CA . 25280 1 40 . 1 1 5 5 GLU CB C 13 30.073 0.152 . 1 . . . A 577 GLU CB . 25280 1 41 . 1 1 5 5 GLU CG C 13 36.240 0.012 . 1 . . . A 577 GLU CG . 25280 1 42 . 1 1 5 5 GLU N N 15 120.447 0.011 . 1 . . . A 577 GLU N . 25280 1 43 . 1 1 6 6 PHE H H 1 8.076 0.004 . 1 . . . A 578 PHE H . 25280 1 44 . 1 1 6 6 PHE HA H 1 4.605 0.008 . 1 . . . A 578 PHE HA . 25280 1 45 . 1 1 6 6 PHE HB2 H 1 3.119 0.004 . 2 . . . A 578 PHE HB2 . 25280 1 46 . 1 1 6 6 PHE HB3 H 1 3.029 0.007 . 2 . . . A 578 PHE HB3 . 25280 1 47 . 1 1 6 6 PHE HD1 H 1 7.223 0.009 . 3 . . . A 578 PHE HD1 . 25280 1 48 . 1 1 6 6 PHE HD2 H 1 7.223 0.009 . 3 . . . A 578 PHE HD2 . 25280 1 49 . 1 1 6 6 PHE C C 13 175.505 0.100 . 1 . . . A 578 PHE C . 25280 1 50 . 1 1 6 6 PHE CA C 13 57.624 0.063 . 1 . . . A 578 PHE CA . 25280 1 51 . 1 1 6 6 PHE CB C 13 39.740 0.036 . 1 . . . A 578 PHE CB . 25280 1 52 . 1 1 6 6 PHE CD2 C 13 131.762 0.035 . 3 . . . A 578 PHE CD2 . 25280 1 53 . 1 1 6 6 PHE N N 15 121.349 0.030 . 1 . . . A 578 PHE N . 25280 1 54 . 1 1 7 7 ILE H H 1 7.917 0.002 . 1 . . . A 579 ILE H . 25280 1 55 . 1 1 7 7 ILE HA H 1 4.089 0.009 . 1 . . . A 579 ILE HA . 25280 1 56 . 1 1 7 7 ILE HB H 1 1.779 0.008 . 1 . . . A 579 ILE HB . 25280 1 57 . 1 1 7 7 ILE HG12 H 1 1.416 0.008 . 2 . . . A 579 ILE HG12 . 25280 1 58 . 1 1 7 7 ILE HG13 H 1 1.123 0.009 . 2 . . . A 579 ILE HG13 . 25280 1 59 . 1 1 7 7 ILE HG21 H 1 0.846 0.034 . 1 . . . A 579 ILE HG21 . 25280 1 60 . 1 1 7 7 ILE HG22 H 1 0.846 0.034 . 1 . . . A 579 ILE HG22 . 25280 1 61 . 1 1 7 7 ILE HG23 H 1 0.846 0.034 . 1 . . . A 579 ILE HG23 . 25280 1 62 . 1 1 7 7 ILE HD11 H 1 0.806 0.034 . 1 . . . A 579 ILE HD11 . 25280 1 63 . 1 1 7 7 ILE HD12 H 1 0.806 0.034 . 1 . . . A 579 ILE HD12 . 25280 1 64 . 1 1 7 7 ILE HD13 H 1 0.806 0.034 . 1 . . . A 579 ILE HD13 . 25280 1 65 . 1 1 7 7 ILE C C 13 176.238 0.100 . 1 . . . A 579 ILE C . 25280 1 66 . 1 1 7 7 ILE CA C 13 61.181 0.063 . 1 . . . A 579 ILE CA . 25280 1 67 . 1 1 7 7 ILE CB C 13 38.751 0.078 . 1 . . . A 579 ILE CB . 25280 1 68 . 1 1 7 7 ILE CG1 C 13 27.294 0.077 . 1 . . . A 579 ILE CG1 . 25280 1 69 . 1 1 7 7 ILE CG2 C 13 17.416 0.035 . 1 . . . A 579 ILE CG2 . 25280 1 70 . 1 1 7 7 ILE CD1 C 13 12.995 0.104 . 1 . . . A 579 ILE CD1 . 25280 1 71 . 1 1 7 7 ILE N N 15 124.270 0.019 . 1 . . . A 579 ILE N . 25280 1 72 . 1 1 8 8 GLY H H 1 8.051 0.001 . 1 . . . A 580 GLY H . 25280 1 73 . 1 1 8 8 GLY HA2 H 1 3.884 0.002 . 2 . . . A 580 GLY HA2 . 25280 1 74 . 1 1 8 8 GLY HA3 H 1 3.884 0.002 . 2 . . . A 580 GLY HA3 . 25280 1 75 . 1 1 8 8 GLY C C 13 174.038 0.100 . 1 . . . A 580 GLY C . 25280 1 76 . 1 1 8 8 GLY CA C 13 45.395 0.051 . 1 . . . A 580 GLY CA . 25280 1 77 . 1 1 8 8 GLY N N 15 113.336 0.013 . 1 . . . A 580 GLY N . 25280 1 78 . 1 1 9 9 ILE H H 1 7.925 0.003 . 1 . . . A 581 ILE H . 25280 1 79 . 1 1 9 9 ILE HA H 1 4.176 0.008 . 1 . . . A 581 ILE HA . 25280 1 80 . 1 1 9 9 ILE HB H 1 1.860 0.007 . 1 . . . A 581 ILE HB . 25280 1 81 . 1 1 9 9 ILE HG12 H 1 1.405 0.002 . 2 . . . A 581 ILE HG12 . 25280 1 82 . 1 1 9 9 ILE HG13 H 1 1.153 0.007 . 2 . . . A 581 ILE HG13 . 25280 1 83 . 1 1 9 9 ILE HG21 H 1 0.883 0.002 . 1 . . . A 581 ILE HG21 . 25280 1 84 . 1 1 9 9 ILE HG22 H 1 0.883 0.002 . 1 . . . A 581 ILE HG22 . 25280 1 85 . 1 1 9 9 ILE HG23 H 1 0.883 0.002 . 1 . . . A 581 ILE HG23 . 25280 1 86 . 1 1 9 9 ILE HD11 H 1 0.842 0.034 . 1 . . . A 581 ILE HD11 . 25280 1 87 . 1 1 9 9 ILE HD12 H 1 0.842 0.034 . 1 . . . A 581 ILE HD12 . 25280 1 88 . 1 1 9 9 ILE HD13 H 1 0.842 0.034 . 1 . . . A 581 ILE HD13 . 25280 1 89 . 1 1 9 9 ILE C C 13 175.905 0.100 . 1 . . . A 581 ILE C . 25280 1 90 . 1 1 9 9 ILE CA C 13 61.159 0.071 . 1 . . . A 581 ILE CA . 25280 1 91 . 1 1 9 9 ILE CB C 13 39.139 0.043 . 1 . . . A 581 ILE CB . 25280 1 92 . 1 1 9 9 ILE CG1 C 13 27.178 0.084 . 1 . . . A 581 ILE CG1 . 25280 1 93 . 1 1 9 9 ILE CG2 C 13 17.648 0.053 . 1 . . . A 581 ILE CG2 . 25280 1 94 . 1 1 9 9 ILE CD1 C 13 13.174 0.167 . 1 . . . A 581 ILE CD1 . 25280 1 95 . 1 1 9 9 ILE N N 15 120.344 0.011 . 1 . . . A 581 ILE N . 25280 1 96 . 1 1 10 10 ASP H H 1 8.428 0.001 . 1 . . . A 582 ASP H . 25280 1 97 . 1 1 10 10 ASP HA H 1 4.565 0.005 . 1 . . . A 582 ASP HA . 25280 1 98 . 1 1 10 10 ASP HB2 H 1 2.603 0.012 . 2 . . . A 582 ASP HB2 . 25280 1 99 . 1 1 10 10 ASP HB3 H 1 2.603 0.012 . 2 . . . A 582 ASP HB3 . 25280 1 100 . 1 1 10 10 ASP C C 13 176.011 0.100 . 1 . . . A 582 ASP C . 25280 1 101 . 1 1 10 10 ASP CA C 13 54.394 0.047 . 1 . . . A 582 ASP CA . 25280 1 102 . 1 1 10 10 ASP CB C 13 41.070 0.028 . 1 . . . A 582 ASP CB . 25280 1 103 . 1 1 10 10 ASP N N 15 124.351 0.028 . 1 . . . A 582 ASP N . 25280 1 104 . 1 1 11 11 MET H H 1 8.207 0.001 . 1 . . . A 583 MET H . 25280 1 105 . 1 1 11 11 MET HA H 1 4.458 0.034 . 1 . . . A 583 MET HA . 25280 1 106 . 1 1 11 11 MET HB2 H 1 1.947 0.034 . 2 . . . A 583 MET HB2 . 25280 1 107 . 1 1 11 11 MET HB3 H 1 1.947 0.034 . 2 . . . A 583 MET HB3 . 25280 1 108 . 1 1 11 11 MET HG2 H 1 2.513 0.034 . 2 . . . A 583 MET HG2 . 25280 1 109 . 1 1 11 11 MET HG3 H 1 2.513 0.034 . 2 . . . A 583 MET HG3 . 25280 1 110 . 1 1 11 11 MET C C 13 176.082 0.100 . 1 . . . A 583 MET C . 25280 1 111 . 1 1 11 11 MET CA C 13 55.401 0.021 . 1 . . . A 583 MET CA . 25280 1 112 . 1 1 11 11 MET CB C 13 32.942 0.066 . 1 . . . A 583 MET CB . 25280 1 113 . 1 1 11 11 MET CG C 13 32.075 0.035 . 1 . . . A 583 MET CG . 25280 1 114 . 1 1 11 11 MET N N 15 121.706 0.014 . 1 . . . A 583 MET N . 25280 1 115 . 1 1 12 12 ILE H H 1 8.090 0.003 . 1 . . . A 584 ILE H . 25280 1 116 . 1 1 12 12 ILE HA H 1 4.113 0.007 . 1 . . . A 584 ILE HA . 25280 1 117 . 1 1 12 12 ILE HB H 1 1.842 0.007 . 1 . . . A 584 ILE HB . 25280 1 118 . 1 1 12 12 ILE HG12 H 1 1.422 0.005 . 2 . . . A 584 ILE HG12 . 25280 1 119 . 1 1 12 12 ILE HG13 H 1 1.145 0.012 . 2 . . . A 584 ILE HG13 . 25280 1 120 . 1 1 12 12 ILE HG21 H 1 0.859 0.004 . 1 . . . A 584 ILE HG21 . 25280 1 121 . 1 1 12 12 ILE HG22 H 1 0.859 0.004 . 1 . . . A 584 ILE HG22 . 25280 1 122 . 1 1 12 12 ILE HG23 H 1 0.859 0.004 . 1 . . . A 584 ILE HG23 . 25280 1 123 . 1 1 12 12 ILE HD11 H 1 0.820 0.034 . 1 . . . A 584 ILE HD11 . 25280 1 124 . 1 1 12 12 ILE HD12 H 1 0.820 0.034 . 1 . . . A 584 ILE HD12 . 25280 1 125 . 1 1 12 12 ILE HD13 H 1 0.820 0.034 . 1 . . . A 584 ILE HD13 . 25280 1 126 . 1 1 12 12 ILE C C 13 175.878 0.100 . 1 . . . A 584 ILE C . 25280 1 127 . 1 1 12 12 ILE CA C 13 61.193 0.062 . 1 . . . A 584 ILE CA . 25280 1 128 . 1 1 12 12 ILE CB C 13 38.815 0.054 . 1 . . . A 584 ILE CB . 25280 1 129 . 1 1 12 12 ILE CG1 C 13 27.330 0.107 . 1 . . . A 584 ILE CG1 . 25280 1 130 . 1 1 12 12 ILE CG2 C 13 17.558 0.069 . 1 . . . A 584 ILE CG2 . 25280 1 131 . 1 1 12 12 ILE CD1 C 13 12.870 0.222 . 1 . . . A 584 ILE CD1 . 25280 1 132 . 1 1 12 12 ILE N N 15 123.001 0.028 . 1 . . . A 584 ILE N . 25280 1 133 . 1 1 13 13 ASP H H 1 8.395 0.001 . 1 . . . A 585 ASP H . 25280 1 134 . 1 1 13 13 ASP HA H 1 4.603 0.009 . 1 . . . A 585 ASP HA . 25280 1 135 . 1 1 13 13 ASP HB2 H 1 2.630 0.034 . 2 . . . A 585 ASP HB2 . 25280 1 136 . 1 1 13 13 ASP HB3 H 1 2.630 0.034 . 2 . . . A 585 ASP HB3 . 25280 1 137 . 1 1 13 13 ASP C C 13 176.000 0.100 . 1 . . . A 585 ASP C . 25280 1 138 . 1 1 13 13 ASP CA C 13 54.213 0.027 . 1 . . . A 585 ASP CA . 25280 1 139 . 1 1 13 13 ASP CB C 13 41.175 0.033 . 1 . . . A 585 ASP CB . 25280 1 140 . 1 1 13 13 ASP N N 15 125.118 0.016 . 1 . . . A 585 ASP N . 25280 1 141 . 1 1 14 14 ASN H H 1 8.362 0.001 . 1 . . . A 586 ASN H . 25280 1 142 . 1 1 14 14 ASN HA H 1 4.681 0.013 . 1 . . . A 586 ASN HA . 25280 1 143 . 1 1 14 14 ASN HB2 H 1 2.761 0.034 . 2 . . . A 586 ASN HB2 . 25280 1 144 . 1 1 14 14 ASN HB3 H 1 2.761 0.034 . 2 . . . A 586 ASN HB3 . 25280 1 145 . 1 1 14 14 ASN C C 13 175.205 0.100 . 1 . . . A 586 ASN C . 25280 1 146 . 1 1 14 14 ASN CA C 13 53.488 0.080 . 1 . . . A 586 ASN CA . 25280 1 147 . 1 1 14 14 ASN CB C 13 39.212 0.030 . 1 . . . A 586 ASN CB . 25280 1 148 . 1 1 14 14 ASN N N 15 120.825 0.039 . 1 . . . A 586 ASN N . 25280 1 149 . 1 1 15 15 ASP H H 1 8.417 0.004 . 1 . . . A 587 ASP H . 25280 1 150 . 1 1 15 15 ASP HA H 1 4.584 0.003 . 1 . . . A 587 ASP HA . 25280 1 151 . 1 1 15 15 ASP HB2 H 1 2.683 0.034 . 2 . . . A 587 ASP HB2 . 25280 1 152 . 1 1 15 15 ASP HB3 H 1 2.683 0.034 . 2 . . . A 587 ASP HB3 . 25280 1 153 . 1 1 15 15 ASP C C 13 176.714 0.100 . 1 . . . A 587 ASP C . 25280 1 154 . 1 1 15 15 ASP CA C 13 54.770 0.029 . 1 . . . A 587 ASP CA . 25280 1 155 . 1 1 15 15 ASP CB C 13 41.113 0.026 . 1 . . . A 587 ASP CB . 25280 1 156 . 1 1 15 15 ASP N N 15 121.896 0.021 . 1 . . . A 587 ASP N . 25280 1 157 . 1 1 16 16 GLN H H 1 8.351 0.002 . 1 . . . A 588 GLN H . 25280 1 158 . 1 1 16 16 GLN HA H 1 4.276 0.011 . 1 . . . A 588 GLN HA . 25280 1 159 . 1 1 16 16 GLN HB2 H 1 2.180 0.014 . 2 . . . A 588 GLN HB2 . 25280 1 160 . 1 1 16 16 GLN HB3 H 1 1.981 0.006 . 2 . . . A 588 GLN HB3 . 25280 1 161 . 1 1 16 16 GLN HG2 H 1 2.349 0.009 . 2 . . . A 588 GLN HG2 . 25280 1 162 . 1 1 16 16 GLN HG3 H 1 2.349 0.009 . 2 . . . A 588 GLN HG3 . 25280 1 163 . 1 1 16 16 GLN C C 13 176.945 0.100 . 1 . . . A 588 GLN C . 25280 1 164 . 1 1 16 16 GLN CA C 13 56.197 0.035 . 1 . . . A 588 GLN CA . 25280 1 165 . 1 1 16 16 GLN CB C 13 29.189 0.142 . 1 . . . A 588 GLN CB . 25280 1 166 . 1 1 16 16 GLN CG C 13 33.901 0.034 . 1 . . . A 588 GLN CG . 25280 1 167 . 1 1 16 16 GLN N N 15 121.450 0.044 . 1 . . . A 588 GLN N . 25280 1 168 . 1 1 17 17 GLY H H 1 8.440 0.001 . 1 . . . A 589 GLY H . 25280 1 169 . 1 1 17 17 GLY HA2 H 1 3.961 0.009 . 2 . . . A 589 GLY HA2 . 25280 1 170 . 1 1 17 17 GLY HA3 H 1 3.961 0.009 . 2 . . . A 589 GLY HA3 . 25280 1 171 . 1 1 17 17 GLY C C 13 174.473 0.100 . 1 . . . A 589 GLY C . 25280 1 172 . 1 1 17 17 GLY CA C 13 45.495 0.036 . 1 . . . A 589 GLY CA . 25280 1 173 . 1 1 17 17 GLY N N 15 110.385 0.026 . 1 . . . A 589 GLY N . 25280 1 174 . 1 1 18 18 SER H H 1 8.187 0.001 . 1 . . . A 590 SER H . 25280 1 175 . 1 1 18 18 SER HA H 1 4.493 0.034 . 1 . . . A 590 SER HA . 25280 1 176 . 1 1 18 18 SER HB2 H 1 3.868 0.034 . 2 . . . A 590 SER HB2 . 25280 1 177 . 1 1 18 18 SER HB3 H 1 3.868 0.034 . 2 . . . A 590 SER HB3 . 25280 1 178 . 1 1 18 18 SER C C 13 174.763 0.100 . 1 . . . A 590 SER C . 25280 1 179 . 1 1 18 18 SER CA C 13 58.215 0.020 . 1 . . . A 590 SER CA . 25280 1 180 . 1 1 18 18 SER CB C 13 63.883 0.007 . 1 . . . A 590 SER CB . 25280 1 181 . 1 1 18 18 SER N N 15 116.421 0.014 . 1 . . . A 590 SER N . 25280 1 182 . 1 1 19 19 SER H H 1 8.362 0.001 . 1 . . . A 591 SER H . 25280 1 183 . 1 1 19 19 SER HA H 1 4.518 0.034 . 1 . . . A 591 SER HA . 25280 1 184 . 1 1 19 19 SER HB2 H 1 3.859 0.034 . 2 . . . A 591 SER HB2 . 25280 1 185 . 1 1 19 19 SER HB3 H 1 3.859 0.034 . 2 . . . A 591 SER HB3 . 25280 1 186 . 1 1 19 19 SER C C 13 174.248 0.100 . 1 . . . A 591 SER C . 25280 1 187 . 1 1 19 19 SER CA C 13 58.151 0.019 . 1 . . . A 591 SER CA . 25280 1 188 . 1 1 19 19 SER CB C 13 63.838 0.021 . 1 . . . A 591 SER CB . 25280 1 189 . 1 1 19 19 SER N N 15 118.675 0.010 . 1 . . . A 591 SER N . 25280 1 190 . 1 1 20 20 SER H H 1 8.336 0.001 . 1 . . . A 592 SER H . 25280 1 191 . 1 1 20 20 SER HB2 H 1 3.780 0.034 . 2 . . . A 592 SER HB2 . 25280 1 192 . 1 1 20 20 SER HB3 H 1 3.780 0.034 . 2 . . . A 592 SER HB3 . 25280 1 193 . 1 1 20 20 SER CA C 13 56.483 0.035 . 1 . . . A 592 SER CA . 25280 1 194 . 1 1 20 20 SER CB C 13 63.507 0.010 . 1 . . . A 592 SER CB . 25280 1 195 . 1 1 20 20 SER N N 15 119.791 0.010 . 1 . . . A 592 SER N . 25280 1 196 . 1 1 21 21 PRO HA H 1 4.459 0.002 . 1 . . . A 593 PRO HA . 25280 1 197 . 1 1 21 21 PRO HB2 H 1 2.290 0.011 . 2 . . . A 593 PRO HB2 . 25280 1 198 . 1 1 21 21 PRO HB3 H 1 1.920 0.034 . 2 . . . A 593 PRO HB3 . 25280 1 199 . 1 1 21 21 PRO HG2 H 1 2.002 0.034 . 2 . . . A 593 PRO HG2 . 25280 1 200 . 1 1 21 21 PRO HG3 H 1 2.002 0.034 . 2 . . . A 593 PRO HG3 . 25280 1 201 . 1 1 21 21 PRO HD2 H 1 3.783 0.014 . 2 . . . A 593 PRO HD2 . 25280 1 202 . 1 1 21 21 PRO HD3 H 1 3.783 0.014 . 2 . . . A 593 PRO HD3 . 25280 1 203 . 1 1 21 21 PRO C C 13 177.157 0.100 . 1 . . . A 593 PRO C . 25280 1 204 . 1 1 21 21 PRO CA C 13 63.337 0.126 . 1 . . . A 593 PRO CA . 25280 1 205 . 1 1 21 21 PRO CB C 13 32.146 0.087 . 1 . . . A 593 PRO CB . 25280 1 206 . 1 1 21 21 PRO CG C 13 27.401 0.118 . 1 . . . A 593 PRO CG . 25280 1 207 . 1 1 21 21 PRO CD C 13 50.660 0.035 . 1 . . . A 593 PRO CD . 25280 1 208 . 1 1 22 22 SER H H 1 8.436 0.002 . 1 . . . A 594 SER H . 25280 1 209 . 1 1 22 22 SER HA H 1 4.405 0.006 . 1 . . . A 594 SER HA . 25280 1 210 . 1 1 22 22 SER HB2 H 1 3.857 0.004 . 2 . . . A 594 SER HB2 . 25280 1 211 . 1 1 22 22 SER HB3 H 1 3.857 0.004 . 2 . . . A 594 SER HB3 . 25280 1 212 . 1 1 22 22 SER C C 13 174.598 0.100 . 1 . . . A 594 SER C . 25280 1 213 . 1 1 22 22 SER CA C 13 58.283 0.048 . 1 . . . A 594 SER CA . 25280 1 214 . 1 1 22 22 SER CB C 13 63.781 0.088 . 1 . . . A 594 SER CB . 25280 1 215 . 1 1 22 22 SER N N 15 117.029 0.020 . 1 . . . A 594 SER N . 25280 1 216 . 1 1 23 23 ASN H H 1 8.460 0.002 . 1 . . . A 595 ASN H . 25280 1 217 . 1 1 23 23 ASN HA H 1 4.711 0.034 . 1 . . . A 595 ASN HA . 25280 1 218 . 1 1 23 23 ASN HB2 H 1 2.790 0.009 . 2 . . . A 595 ASN HB2 . 25280 1 219 . 1 1 23 23 ASN HB3 H 1 2.790 0.009 . 2 . . . A 595 ASN HB3 . 25280 1 220 . 1 1 23 23 ASN C C 13 175.209 0.100 . 1 . . . A 595 ASN C . 25280 1 221 . 1 1 23 23 ASN CA C 13 53.483 0.030 . 1 . . . A 595 ASN CA . 25280 1 222 . 1 1 23 23 ASN CB C 13 39.060 0.059 . 1 . . . A 595 ASN CB . 25280 1 223 . 1 1 23 23 ASN N N 15 121.830 0.022 . 1 . . . A 595 ASN N . 25280 1 224 . 1 1 24 24 ASP H H 1 8.304 0.001 . 1 . . . A 596 ASP H . 25280 1 225 . 1 1 24 24 ASP HA H 1 4.562 0.003 . 1 . . . A 596 ASP HA . 25280 1 226 . 1 1 24 24 ASP HB2 H 1 2.659 0.034 . 2 . . . A 596 ASP HB2 . 25280 1 227 . 1 1 24 24 ASP HB3 H 1 2.659 0.034 . 2 . . . A 596 ASP HB3 . 25280 1 228 . 1 1 24 24 ASP C C 13 176.786 0.100 . 1 . . . A 596 ASP C . 25280 1 229 . 1 1 24 24 ASP CA C 13 54.776 0.029 . 1 . . . A 596 ASP CA . 25280 1 230 . 1 1 24 24 ASP CB C 13 41.079 0.027 . 1 . . . A 596 ASP CB . 25280 1 231 . 1 1 24 24 ASP N N 15 121.947 0.018 . 1 . . . A 596 ASP N . 25280 1 232 . 1 1 25 25 GLU H H 1 8.386 0.001 . 1 . . . A 597 GLU H . 25280 1 233 . 1 1 25 25 GLU HA H 1 4.108 0.007 . 1 . . . A 597 GLU HA . 25280 1 234 . 1 1 25 25 GLU HB2 H 1 1.978 0.034 . 2 . . . A 597 GLU HB2 . 25280 1 235 . 1 1 25 25 GLU HB3 H 1 1.978 0.034 . 2 . . . A 597 GLU HB3 . 25280 1 236 . 1 1 25 25 GLU HG2 H 1 2.246 0.034 . 2 . . . A 597 GLU HG2 . 25280 1 237 . 1 1 25 25 GLU HG3 H 1 2.246 0.034 . 2 . . . A 597 GLU HG3 . 25280 1 238 . 1 1 25 25 GLU C C 13 177.594 0.100 . 1 . . . A 597 GLU C . 25280 1 239 . 1 1 25 25 GLU CA C 13 57.983 0.055 . 1 . . . A 597 GLU CA . 25280 1 240 . 1 1 25 25 GLU CB C 13 29.907 0.058 . 1 . . . A 597 GLU CB . 25280 1 241 . 1 1 25 25 GLU CG C 13 36.335 0.026 . 1 . . . A 597 GLU CG . 25280 1 242 . 1 1 25 25 GLU N N 15 122.671 0.014 . 1 . . . A 597 GLU N . 25280 1 243 . 1 1 26 26 ALA H H 1 8.238 0.005 . 1 . . . A 598 ALA H . 25280 1 244 . 1 1 26 26 ALA HB1 H 1 1.402 0.034 . 1 . . . A 598 ALA HB1 . 25280 1 245 . 1 1 26 26 ALA HB2 H 1 1.402 0.034 . 1 . . . A 598 ALA HB2 . 25280 1 246 . 1 1 26 26 ALA HB3 H 1 1.402 0.034 . 1 . . . A 598 ALA HB3 . 25280 1 247 . 1 1 26 26 ALA C C 13 178.718 0.100 . 1 . . . A 598 ALA C . 25280 1 248 . 1 1 26 26 ALA CA C 13 53.540 0.019 . 1 . . . A 598 ALA CA . 25280 1 249 . 1 1 26 26 ALA CB C 13 18.651 0.038 . 1 . . . A 598 ALA CB . 25280 1 250 . 1 1 26 26 ALA N N 15 124.768 0.031 . 1 . . . A 598 ALA N . 25280 1 251 . 1 1 27 27 ALA H H 1 8.017 0.004 . 1 . . . A 599 ALA H . 25280 1 252 . 1 1 27 27 ALA HA H 1 4.225 0.002 . 1 . . . A 599 ALA HA . 25280 1 253 . 1 1 27 27 ALA HB1 H 1 1.413 0.002 . 1 . . . A 599 ALA HB1 . 25280 1 254 . 1 1 27 27 ALA HB2 H 1 1.413 0.002 . 1 . . . A 599 ALA HB2 . 25280 1 255 . 1 1 27 27 ALA HB3 H 1 1.413 0.002 . 1 . . . A 599 ALA HB3 . 25280 1 256 . 1 1 27 27 ALA C C 13 178.997 0.100 . 1 . . . A 599 ALA C . 25280 1 257 . 1 1 27 27 ALA CA C 13 53.382 0.042 . 1 . . . A 599 ALA CA . 25280 1 258 . 1 1 27 27 ALA CB C 13 18.779 0.087 . 1 . . . A 599 ALA CB . 25280 1 259 . 1 1 27 27 ALA N N 15 122.932 0.039 . 1 . . . A 599 ALA N . 25280 1 260 . 1 1 28 28 MET H H 1 8.096 0.004 . 1 . . . A 600 MET H . 25280 1 261 . 1 1 28 28 MET HA H 1 4.386 0.014 . 1 . . . A 600 MET HA . 25280 1 262 . 1 1 28 28 MET HB2 H 1 2.071 0.034 . 2 . . . A 600 MET HB2 . 25280 1 263 . 1 1 28 28 MET HB3 H 1 2.071 0.034 . 2 . . . A 600 MET HB3 . 25280 1 264 . 1 1 28 28 MET HG2 H 1 2.587 0.003 . 2 . . . A 600 MET HG2 . 25280 1 265 . 1 1 28 28 MET HG3 H 1 2.587 0.003 . 2 . . . A 600 MET HG3 . 25280 1 266 . 1 1 28 28 MET C C 13 176.748 0.100 . 1 . . . A 600 MET C . 25280 1 267 . 1 1 28 28 MET CA C 13 56.058 0.028 . 1 . . . A 600 MET CA . 25280 1 268 . 1 1 28 28 MET CB C 13 32.504 0.089 . 1 . . . A 600 MET CB . 25280 1 269 . 1 1 28 28 MET CG C 13 32.073 0.030 . 1 . . . A 600 MET CG . 25280 1 270 . 1 1 28 28 MET N N 15 119.295 0.026 . 1 . . . A 600 MET N . 25280 1 271 . 1 1 29 29 ALA H H 1 8.049 0.002 . 1 . . . A 601 ALA H . 25280 1 272 . 1 1 29 29 ALA HA H 1 4.228 0.007 . 1 . . . A 601 ALA HA . 25280 1 273 . 1 1 29 29 ALA HB1 H 1 1.399 0.006 . 1 . . . A 601 ALA HB1 . 25280 1 274 . 1 1 29 29 ALA HB2 H 1 1.399 0.006 . 1 . . . A 601 ALA HB2 . 25280 1 275 . 1 1 29 29 ALA HB3 H 1 1.399 0.006 . 1 . . . A 601 ALA HB3 . 25280 1 276 . 1 1 29 29 ALA C C 13 178.702 0.100 . 1 . . . A 601 ALA C . 25280 1 277 . 1 1 29 29 ALA CA C 13 53.415 0.096 . 1 . . . A 601 ALA CA . 25280 1 278 . 1 1 29 29 ALA CB C 13 18.732 0.079 . 1 . . . A 601 ALA CB . 25280 1 279 . 1 1 29 29 ALA N N 15 124.814 0.050 . 1 . . . A 601 ALA N . 25280 1 280 . 1 1 30 30 VAL H H 1 7.844 0.005 . 1 . . . A 602 VAL H . 25280 1 281 . 1 1 30 30 VAL HA H 1 3.938 0.008 . 1 . . . A 602 VAL HA . 25280 1 282 . 1 1 30 30 VAL HB H 1 2.075 0.009 . 1 . . . A 602 VAL HB . 25280 1 283 . 1 1 30 30 VAL HG11 H 1 0.975 0.018 . 2 . . . A 602 VAL HG11 . 25280 1 284 . 1 1 30 30 VAL HG12 H 1 0.975 0.018 . 2 . . . A 602 VAL HG12 . 25280 1 285 . 1 1 30 30 VAL HG13 H 1 0.975 0.018 . 2 . . . A 602 VAL HG13 . 25280 1 286 . 1 1 30 30 VAL HG21 H 1 0.886 0.034 . 2 . . . A 602 VAL HG21 . 25280 1 287 . 1 1 30 30 VAL HG22 H 1 0.886 0.034 . 2 . . . A 602 VAL HG22 . 25280 1 288 . 1 1 30 30 VAL HG23 H 1 0.886 0.034 . 2 . . . A 602 VAL HG23 . 25280 1 289 . 1 1 30 30 VAL C C 13 177.022 0.100 . 1 . . . A 602 VAL C . 25280 1 290 . 1 1 30 30 VAL CA C 13 63.561 0.048 . 1 . . . A 602 VAL CA . 25280 1 291 . 1 1 30 30 VAL CB C 13 32.473 0.120 . 1 . . . A 602 VAL CB . 25280 1 292 . 1 1 30 30 VAL N N 15 120.238 0.022 . 1 . . . A 602 VAL N . 25280 1 293 . 1 1 31 31 ILE H H 1 8.003 0.004 . 1 . . . A 603 ILE H . 25280 1 294 . 1 1 31 31 ILE HA H 1 3.994 0.007 . 1 . . . A 603 ILE HA . 25280 1 295 . 1 1 31 31 ILE HB H 1 1.904 0.008 . 1 . . . A 603 ILE HB . 25280 1 296 . 1 1 31 31 ILE HG12 H 1 1.523 0.008 . 2 . . . A 603 ILE HG12 . 25280 1 297 . 1 1 31 31 ILE HG13 H 1 1.200 0.013 . 2 . . . A 603 ILE HG13 . 25280 1 298 . 1 1 31 31 ILE HG21 H 1 0.881 0.001 . 1 . . . A 603 ILE HG21 . 25280 1 299 . 1 1 31 31 ILE HG22 H 1 0.881 0.001 . 1 . . . A 603 ILE HG22 . 25280 1 300 . 1 1 31 31 ILE HG23 H 1 0.881 0.001 . 1 . . . A 603 ILE HG23 . 25280 1 301 . 1 1 31 31 ILE HD11 H 1 0.823 0.034 . 1 . . . A 603 ILE HD11 . 25280 1 302 . 1 1 31 31 ILE HD12 H 1 0.823 0.034 . 1 . . . A 603 ILE HD12 . 25280 1 303 . 1 1 31 31 ILE HD13 H 1 0.823 0.034 . 1 . . . A 603 ILE HD13 . 25280 1 304 . 1 1 31 31 ILE C C 13 177.159 0.100 . 1 . . . A 603 ILE C . 25280 1 305 . 1 1 31 31 ILE CA C 13 62.259 0.077 . 1 . . . A 603 ILE CA . 25280 1 306 . 1 1 31 31 ILE CB C 13 38.292 0.086 . 1 . . . A 603 ILE CB . 25280 1 307 . 1 1 31 31 ILE CG1 C 13 27.879 0.126 . 1 . . . A 603 ILE CG1 . 25280 1 308 . 1 1 31 31 ILE CG2 C 13 17.453 0.084 . 1 . . . A 603 ILE CG2 . 25280 1 309 . 1 1 31 31 ILE CD1 C 13 12.569 0.189 . 1 . . . A 603 ILE CD1 . 25280 1 310 . 1 1 31 31 ILE N N 15 124.753 0.023 . 1 . . . A 603 ILE N . 25280 1 311 . 1 1 32 32 MET H H 1 8.414 0.002 . 1 . . . A 604 MET H . 25280 1 312 . 1 1 32 32 MET HA H 1 4.412 0.034 . 1 . . . A 604 MET HA . 25280 1 313 . 1 1 32 32 MET HG2 H 1 2.591 0.034 . 2 . . . A 604 MET HG2 . 25280 1 314 . 1 1 32 32 MET HG3 H 1 2.591 0.034 . 2 . . . A 604 MET HG3 . 25280 1 315 . 1 1 32 32 MET C C 13 177.004 0.100 . 1 . . . A 604 MET C . 25280 1 316 . 1 1 32 32 MET CA C 13 56.136 0.027 . 1 . . . A 604 MET CA . 25280 1 317 . 1 1 32 32 MET CB C 13 32.466 0.078 . 1 . . . A 604 MET CB . 25280 1 318 . 1 1 32 32 MET CG C 13 32.173 0.035 . 1 . . . A 604 MET CG . 25280 1 319 . 1 1 32 32 MET N N 15 123.600 0.050 . 1 . . . A 604 MET N . 25280 1 320 . 1 1 33 33 SER H H 1 8.175 0.001 . 1 . . . A 605 SER H . 25280 1 321 . 1 1 33 33 SER HA H 1 4.376 0.008 . 1 . . . A 605 SER HA . 25280 1 322 . 1 1 33 33 SER HB2 H 1 3.901 0.004 . 2 . . . A 605 SER HB2 . 25280 1 323 . 1 1 33 33 SER HB3 H 1 3.901 0.004 . 2 . . . A 605 SER HB3 . 25280 1 324 . 1 1 33 33 SER C C 13 175.040 0.100 . 1 . . . A 605 SER C . 25280 1 325 . 1 1 33 33 SER CA C 13 59.160 0.073 . 1 . . . A 605 SER CA . 25280 1 326 . 1 1 33 33 SER CB C 13 63.539 0.005 . 1 . . . A 605 SER CB . 25280 1 327 . 1 1 33 33 SER N N 15 117.561 0.012 . 1 . . . A 605 SER N . 25280 1 328 . 1 1 34 34 LEU H H 1 8.098 0.003 . 1 . . . A 606 LEU H . 25280 1 329 . 1 1 34 34 LEU HA H 1 4.329 0.034 . 1 . . . A 606 LEU HA . 25280 1 330 . 1 1 34 34 LEU C C 13 177.786 0.100 . 1 . . . A 606 LEU C . 25280 1 331 . 1 1 34 34 LEU CA C 13 55.735 0.035 . 1 . . . A 606 LEU CA . 25280 1 332 . 1 1 34 34 LEU CB C 13 42.208 0.041 . 1 . . . A 606 LEU CB . 25280 1 333 . 1 1 34 34 LEU N N 15 124.783 0.025 . 1 . . . A 606 LEU N . 25280 1 334 . 1 1 35 35 LEU H H 1 8.015 0.005 . 1 . . . A 607 LEU H . 25280 1 335 . 1 1 35 35 LEU HA H 1 4.311 0.012 . 1 . . . A 607 LEU HA . 25280 1 336 . 1 1 35 35 LEU HB2 H 1 1.631 0.010 . 2 . . . A 607 LEU HB2 . 25280 1 337 . 1 1 35 35 LEU HB3 H 1 1.631 0.010 . 2 . . . A 607 LEU HB3 . 25280 1 338 . 1 1 35 35 LEU HG H 1 1.602 0.034 . 1 . . . A 607 LEU HG . 25280 1 339 . 1 1 35 35 LEU HD11 H 1 0.896 0.002 . 2 . . . A 607 LEU HD11 . 25280 1 340 . 1 1 35 35 LEU HD12 H 1 0.896 0.002 . 2 . . . A 607 LEU HD12 . 25280 1 341 . 1 1 35 35 LEU HD13 H 1 0.896 0.002 . 2 . . . A 607 LEU HD13 . 25280 1 342 . 1 1 35 35 LEU HD21 H 1 0.841 0.004 . 2 . . . A 607 LEU HD21 . 25280 1 343 . 1 1 35 35 LEU HD22 H 1 0.841 0.004 . 2 . . . A 607 LEU HD22 . 25280 1 344 . 1 1 35 35 LEU HD23 H 1 0.841 0.004 . 2 . . . A 607 LEU HD23 . 25280 1 345 . 1 1 35 35 LEU C C 13 177.931 0.100 . 1 . . . A 607 LEU C . 25280 1 346 . 1 1 35 35 LEU CA C 13 55.664 0.133 . 1 . . . A 607 LEU CA . 25280 1 347 . 1 1 35 35 LEU CB C 13 42.312 0.029 . 1 . . . A 607 LEU CB . 25280 1 348 . 1 1 35 35 LEU CG C 13 26.972 0.073 . 1 . . . A 607 LEU CG . 25280 1 349 . 1 1 35 35 LEU CD1 C 13 24.983 0.011 . 2 . . . A 607 LEU CD1 . 25280 1 350 . 1 1 35 35 LEU CD2 C 13 23.261 0.037 . 2 . . . A 607 LEU CD2 . 25280 1 351 . 1 1 35 35 LEU N N 15 122.607 0.031 . 1 . . . A 607 LEU N . 25280 1 352 . 1 1 36 36 GLU H H 1 8.195 0.002 . 1 . . . A 608 GLU H . 25280 1 353 . 1 1 36 36 GLU HA H 1 4.204 0.007 . 1 . . . A 608 GLU HA . 25280 1 354 . 1 1 36 36 GLU HB2 H 1 1.993 0.034 . 2 . . . A 608 GLU HB2 . 25280 1 355 . 1 1 36 36 GLU HB3 H 1 1.993 0.034 . 2 . . . A 608 GLU HB3 . 25280 1 356 . 1 1 36 36 GLU HG2 H 1 2.260 0.011 . 2 . . . A 608 GLU HG2 . 25280 1 357 . 1 1 36 36 GLU HG3 H 1 2.260 0.011 . 2 . . . A 608 GLU HG3 . 25280 1 358 . 1 1 36 36 GLU C C 13 176.724 0.100 . 1 . . . A 608 GLU C . 25280 1 359 . 1 1 36 36 GLU CA C 13 56.781 0.033 . 1 . . . A 608 GLU CA . 25280 1 360 . 1 1 36 36 GLU CB C 13 30.050 0.259 . 1 . . . A 608 GLU CB . 25280 1 361 . 1 1 36 36 GLU CG C 13 36.253 0.011 . 1 . . . A 608 GLU CG . 25280 1 362 . 1 1 36 36 GLU N N 15 121.924 0.035 . 1 . . . A 608 GLU N . 25280 1 363 . 1 1 37 37 ALA H H 1 8.156 0.002 . 1 . . . A 609 ALA H . 25280 1 364 . 1 1 37 37 ALA HA H 1 4.223 0.034 . 1 . . . A 609 ALA HA . 25280 1 365 . 1 1 37 37 ALA HB1 H 1 1.387 0.004 . 1 . . . A 609 ALA HB1 . 25280 1 366 . 1 1 37 37 ALA HB2 H 1 1.387 0.004 . 1 . . . A 609 ALA HB2 . 25280 1 367 . 1 1 37 37 ALA HB3 H 1 1.387 0.004 . 1 . . . A 609 ALA HB3 . 25280 1 368 . 1 1 37 37 ALA C C 13 177.820 0.100 . 1 . . . A 609 ALA C . 25280 1 369 . 1 1 37 37 ALA CA C 13 52.977 0.017 . 1 . . . A 609 ALA CA . 25280 1 370 . 1 1 37 37 ALA CB C 13 19.185 0.128 . 1 . . . A 609 ALA CB . 25280 1 371 . 1 1 37 37 ALA N N 15 125.187 0.014 . 1 . . . A 609 ALA N . 25280 1 372 . 1 1 38 38 ASP H H 1 8.215 0.001 . 1 . . . A 610 ASP H . 25280 1 373 . 1 1 38 38 ASP HA H 1 4.549 0.004 . 1 . . . A 610 ASP HA . 25280 1 374 . 1 1 38 38 ASP HB2 H 1 2.669 0.001 . 2 . . . A 610 ASP HB2 . 25280 1 375 . 1 1 38 38 ASP HB3 H 1 2.669 0.001 . 2 . . . A 610 ASP HB3 . 25280 1 376 . 1 1 38 38 ASP C C 13 176.473 0.100 . 1 . . . A 610 ASP C . 25280 1 377 . 1 1 38 38 ASP CA C 13 54.344 0.027 . 1 . . . A 610 ASP CA . 25280 1 378 . 1 1 38 38 ASP CB C 13 41.237 0.074 . 1 . . . A 610 ASP CB . 25280 1 379 . 1 1 38 38 ASP N N 15 120.160 0.038 . 1 . . . A 610 ASP N . 25280 1 380 . 1 1 39 39 ALA H H 1 8.211 0.001 . 1 . . . A 611 ALA H . 25280 1 381 . 1 1 39 39 ALA HB1 H 1 1.409 0.004 . 1 . . . A 611 ALA HB1 . 25280 1 382 . 1 1 39 39 ALA HB2 H 1 1.409 0.004 . 1 . . . A 611 ALA HB2 . 25280 1 383 . 1 1 39 39 ALA HB3 H 1 1.409 0.004 . 1 . . . A 611 ALA HB3 . 25280 1 384 . 1 1 39 39 ALA C C 13 178.551 0.100 . 1 . . . A 611 ALA C . 25280 1 385 . 1 1 39 39 ALA CA C 13 53.032 0.013 . 1 . . . A 611 ALA CA . 25280 1 386 . 1 1 39 39 ALA CB C 13 19.186 0.059 . 1 . . . A 611 ALA CB . 25280 1 387 . 1 1 39 39 ALA N N 15 125.726 0.018 . 1 . . . A 611 ALA N . 25280 1 388 . 1 1 40 40 GLY H H 1 8.417 0.003 . 1 . . . A 612 GLY H . 25280 1 389 . 1 1 40 40 GLY HA2 H 1 3.916 0.001 . 2 . . . A 612 GLY HA2 . 25280 1 390 . 1 1 40 40 GLY HA3 H 1 3.916 0.001 . 2 . . . A 612 GLY HA3 . 25280 1 391 . 1 1 40 40 GLY C C 13 174.674 0.100 . 1 . . . A 612 GLY C . 25280 1 392 . 1 1 40 40 GLY CA C 13 45.512 0.035 . 1 . . . A 612 GLY CA . 25280 1 393 . 1 1 40 40 GLY N N 15 108.311 0.030 . 1 . . . A 612 GLY N . 25280 1 394 . 1 1 41 41 LEU H H 1 8.032 0.008 . 1 . . . A 613 LEU H . 25280 1 395 . 1 1 41 41 LEU HA H 1 4.294 0.006 . 1 . . . A 613 LEU HA . 25280 1 396 . 1 1 41 41 LEU HB2 H 1 1.618 0.034 . 2 . . . A 613 LEU HB2 . 25280 1 397 . 1 1 41 41 LEU HB3 H 1 1.618 0.034 . 2 . . . A 613 LEU HB3 . 25280 1 398 . 1 1 41 41 LEU HG H 1 1.661 0.017 . 1 . . . A 613 LEU HG . 25280 1 399 . 1 1 41 41 LEU HD11 H 1 0.880 0.019 . 2 . . . A 613 LEU HD11 . 25280 1 400 . 1 1 41 41 LEU HD12 H 1 0.880 0.019 . 2 . . . A 613 LEU HD12 . 25280 1 401 . 1 1 41 41 LEU HD13 H 1 0.880 0.019 . 2 . . . A 613 LEU HD13 . 25280 1 402 . 1 1 41 41 LEU HD21 H 1 0.861 0.009 . 2 . . . A 613 LEU HD21 . 25280 1 403 . 1 1 41 41 LEU HD22 H 1 0.861 0.009 . 2 . . . A 613 LEU HD22 . 25280 1 404 . 1 1 41 41 LEU HD23 H 1 0.861 0.009 . 2 . . . A 613 LEU HD23 . 25280 1 405 . 1 1 41 41 LEU C C 13 178.154 0.100 . 1 . . . A 613 LEU C . 25280 1 406 . 1 1 41 41 LEU CA C 13 55.410 0.024 . 1 . . . A 613 LEU CA . 25280 1 407 . 1 1 41 41 LEU CB C 13 42.337 0.030 . 1 . . . A 613 LEU CB . 25280 1 408 . 1 1 41 41 LEU CG C 13 26.924 0.035 . 1 . . . A 613 LEU CG . 25280 1 409 . 1 1 41 41 LEU CD1 C 13 24.993 0.035 . 2 . . . A 613 LEU CD1 . 25280 1 410 . 1 1 41 41 LEU CD2 C 13 23.153 0.035 . 2 . . . A 613 LEU CD2 . 25280 1 411 . 1 1 41 41 LEU N N 15 122.118 0.041 . 1 . . . A 613 LEU N . 25280 1 412 . 1 1 42 42 GLY H H 1 8.438 0.001 . 1 . . . A 614 GLY H . 25280 1 413 . 1 1 42 42 GLY HA2 H 1 3.948 0.034 . 2 . . . A 614 GLY HA2 . 25280 1 414 . 1 1 42 42 GLY HA3 H 1 3.948 0.034 . 2 . . . A 614 GLY HA3 . 25280 1 415 . 1 1 42 42 GLY C C 13 174.394 0.100 . 1 . . . A 614 GLY C . 25280 1 416 . 1 1 42 42 GLY CA C 13 45.088 0.035 . 1 . . . A 614 GLY CA . 25280 1 417 . 1 1 42 42 GLY N N 15 110.297 0.035 . 1 . . . A 614 GLY N . 25280 1 418 . 1 1 43 43 GLY H H 1 8.048 0.001 . 1 . . . A 615 GLY H . 25280 1 419 . 1 1 43 43 GLY CA C 13 44.453 0.035 . 1 . . . A 615 GLY CA . 25280 1 420 . 1 1 43 43 GLY N N 15 109.713 0.072 . 1 . . . A 615 GLY N . 25280 1 421 . 1 1 44 44 PRO HA H 1 4.416 0.004 . 1 . . . A 616 PRO HA . 25280 1 422 . 1 1 44 44 PRO HB2 H 1 2.218 0.009 . 2 . . . A 616 PRO HB2 . 25280 1 423 . 1 1 44 44 PRO HB3 H 1 1.861 0.001 . 2 . . . A 616 PRO HB3 . 25280 1 424 . 1 1 44 44 PRO HG2 H 1 1.953 0.007 . 2 . . . A 616 PRO HG2 . 25280 1 425 . 1 1 44 44 PRO HG3 H 1 1.953 0.007 . 2 . . . A 616 PRO HG3 . 25280 1 426 . 1 1 44 44 PRO HD2 H 1 3.561 0.011 . 2 . . . A 616 PRO HD2 . 25280 1 427 . 1 1 44 44 PRO HD3 H 1 3.561 0.011 . 2 . . . A 616 PRO HD3 . 25280 1 428 . 1 1 44 44 PRO C C 13 177.182 0.100 . 1 . . . A 616 PRO C . 25280 1 429 . 1 1 44 44 PRO CA C 13 63.037 0.078 . 1 . . . A 616 PRO CA . 25280 1 430 . 1 1 44 44 PRO CB C 13 32.164 0.082 . 1 . . . A 616 PRO CB . 25280 1 431 . 1 1 44 44 PRO CG C 13 27.249 0.112 . 1 . . . A 616 PRO CG . 25280 1 432 . 1 1 44 44 PRO CD C 13 49.574 0.039 . 1 . . . A 616 PRO CD . 25280 1 433 . 1 1 45 45 VAL H H 1 8.207 0.008 . 1 . . . A 617 VAL H . 25280 1 434 . 1 1 45 45 VAL HA H 1 4.041 0.009 . 1 . . . A 617 VAL HA . 25280 1 435 . 1 1 45 45 VAL HB H 1 1.946 0.008 . 1 . . . A 617 VAL HB . 25280 1 436 . 1 1 45 45 VAL HG11 H 1 0.851 0.012 . 2 . . . A 617 VAL HG11 . 25280 1 437 . 1 1 45 45 VAL HG12 H 1 0.851 0.012 . 2 . . . A 617 VAL HG12 . 25280 1 438 . 1 1 45 45 VAL HG13 H 1 0.851 0.012 . 2 . . . A 617 VAL HG13 . 25280 1 439 . 1 1 45 45 VAL HG21 H 1 0.784 0.014 . 2 . . . A 617 VAL HG21 . 25280 1 440 . 1 1 45 45 VAL HG22 H 1 0.784 0.014 . 2 . . . A 617 VAL HG22 . 25280 1 441 . 1 1 45 45 VAL HG23 H 1 0.784 0.014 . 2 . . . A 617 VAL HG23 . 25280 1 442 . 1 1 45 45 VAL C C 13 175.611 0.100 . 1 . . . A 617 VAL C . 25280 1 443 . 1 1 45 45 VAL CA C 13 62.085 0.080 . 1 . . . A 617 VAL CA . 25280 1 444 . 1 1 45 45 VAL CB C 13 32.975 0.046 . 1 . . . A 617 VAL CB . 25280 1 445 . 1 1 45 45 VAL CG1 C 13 20.589 0.035 . 2 . . . A 617 VAL CG1 . 25280 1 446 . 1 1 45 45 VAL N N 15 120.831 0.028 . 1 . . . A 617 VAL N . 25280 1 447 . 1 1 46 46 ASP H H 1 8.264 0.003 . 1 . . . A 618 ASP H . 25280 1 448 . 1 1 46 46 ASP HA H 1 4.546 0.034 . 1 . . . A 618 ASP HA . 25280 1 449 . 1 1 46 46 ASP HB2 H 1 2.564 0.003 . 2 . . . A 618 ASP HB2 . 25280 1 450 . 1 1 46 46 ASP HB3 H 1 2.564 0.003 . 2 . . . A 618 ASP HB3 . 25280 1 451 . 1 1 46 46 ASP C C 13 175.995 0.100 . 1 . . . A 618 ASP C . 25280 1 452 . 1 1 46 46 ASP CA C 13 53.977 0.163 . 1 . . . A 618 ASP CA . 25280 1 453 . 1 1 46 46 ASP CB C 13 41.472 0.085 . 1 . . . A 618 ASP CB . 25280 1 454 . 1 1 46 46 ASP N N 15 124.518 0.021 . 1 . . . A 618 ASP N . 25280 1 455 . 1 1 47 47 PHE H H 1 8.263 0.005 . 1 . . . A 619 PHE H . 25280 1 456 . 1 1 47 47 PHE HA H 1 4.578 0.009 . 1 . . . A 619 PHE HA . 25280 1 457 . 1 1 47 47 PHE HB2 H 1 3.181 0.007 . 2 . . . A 619 PHE HB2 . 25280 1 458 . 1 1 47 47 PHE HB3 H 1 3.001 0.012 . 2 . . . A 619 PHE HB3 . 25280 1 459 . 1 1 47 47 PHE HD1 H 1 7.226 0.007 . 3 . . . A 619 PHE HD1 . 25280 1 460 . 1 1 47 47 PHE HD2 H 1 7.226 0.007 . 3 . . . A 619 PHE HD2 . 25280 1 461 . 1 1 47 47 PHE C C 13 176.025 0.100 . 1 . . . A 619 PHE C . 25280 1 462 . 1 1 47 47 PHE CA C 13 57.977 0.024 . 1 . . . A 619 PHE CA . 25280 1 463 . 1 1 47 47 PHE CB C 13 39.363 0.101 . 1 . . . A 619 PHE CB . 25280 1 464 . 1 1 47 47 PHE CD1 C 13 131.762 0.035 . 3 . . . A 619 PHE CD1 . 25280 1 465 . 1 1 47 47 PHE N N 15 122.549 0.066 . 1 . . . A 619 PHE N . 25280 1 466 . 1 1 48 48 SER H H 1 8.274 0.001 . 1 . . . A 620 SER H . 25280 1 467 . 1 1 48 48 SER HA H 1 4.325 0.007 . 1 . . . A 620 SER HA . 25280 1 468 . 1 1 48 48 SER HB2 H 1 3.804 0.002 . 2 . . . A 620 SER HB2 . 25280 1 469 . 1 1 48 48 SER HB3 H 1 3.804 0.002 . 2 . . . A 620 SER HB3 . 25280 1 470 . 1 1 48 48 SER C C 13 174.046 0.100 . 1 . . . A 620 SER C . 25280 1 471 . 1 1 48 48 SER CA C 13 58.935 0.068 . 1 . . . A 620 SER CA . 25280 1 472 . 1 1 48 48 SER CB C 13 63.804 0.102 . 1 . . . A 620 SER CB . 25280 1 473 . 1 1 48 48 SER N N 15 117.939 0.024 . 1 . . . A 620 SER N . 25280 1 474 . 1 1 49 49 ASP H H 1 8.218 0.001 . 1 . . . A 621 ASP H . 25280 1 475 . 1 1 49 49 ASP HA H 1 4.596 0.002 . 1 . . . A 621 ASP HA . 25280 1 476 . 1 1 49 49 ASP HB2 H 1 2.591 0.016 . 2 . . . A 621 ASP HB2 . 25280 1 477 . 1 1 49 49 ASP HB3 H 1 2.591 0.016 . 2 . . . A 621 ASP HB3 . 25280 1 478 . 1 1 49 49 ASP C C 13 175.660 0.100 . 1 . . . A 621 ASP C . 25280 1 479 . 1 1 49 49 ASP CA C 13 54.099 0.065 . 1 . . . A 621 ASP CA . 25280 1 480 . 1 1 49 49 ASP CB C 13 41.098 0.036 . 1 . . . A 621 ASP CB . 25280 1 481 . 1 1 49 49 ASP N N 15 122.844 0.033 . 1 . . . A 621 ASP N . 25280 1 482 . 1 1 50 50 LEU H H 1 7.900 0.002 . 1 . . . A 622 LEU H . 25280 1 483 . 1 1 50 50 LEU HA H 1 4.513 0.011 . 1 . . . A 622 LEU HA . 25280 1 484 . 1 1 50 50 LEU HB2 H 1 1.511 0.002 . 2 . . . A 622 LEU HB2 . 25280 1 485 . 1 1 50 50 LEU HB3 H 1 1.376 0.007 . 2 . . . A 622 LEU HB3 . 25280 1 486 . 1 1 50 50 LEU HG H 1 1.603 0.014 . 1 . . . A 622 LEU HG . 25280 1 487 . 1 1 50 50 LEU HD11 H 1 0.903 0.011 . 2 . . . A 622 LEU HD11 . 25280 1 488 . 1 1 50 50 LEU HD12 H 1 0.903 0.011 . 2 . . . A 622 LEU HD12 . 25280 1 489 . 1 1 50 50 LEU HD13 H 1 0.903 0.011 . 2 . . . A 622 LEU HD13 . 25280 1 490 . 1 1 50 50 LEU HD21 H 1 0.856 0.005 . 2 . . . A 622 LEU HD21 . 25280 1 491 . 1 1 50 50 LEU HD22 H 1 0.856 0.005 . 2 . . . A 622 LEU HD22 . 25280 1 492 . 1 1 50 50 LEU HD23 H 1 0.856 0.005 . 2 . . . A 622 LEU HD23 . 25280 1 493 . 1 1 50 50 LEU CA C 13 52.999 0.009 . 1 . . . A 622 LEU CA . 25280 1 494 . 1 1 50 50 LEU CB C 13 41.847 0.035 . 1 . . . A 622 LEU CB . 25280 1 495 . 1 1 50 50 LEU CG C 13 26.907 0.011 . 1 . . . A 622 LEU CG . 25280 1 496 . 1 1 50 50 LEU CD1 C 13 25.262 0.035 . 2 . . . A 622 LEU CD1 . 25280 1 497 . 1 1 50 50 LEU CD2 C 13 23.350 0.035 . 2 . . . A 622 LEU CD2 . 25280 1 498 . 1 1 50 50 LEU N N 15 123.866 0.030 . 1 . . . A 622 LEU N . 25280 1 499 . 1 1 51 51 PRO HA H 1 4.335 0.010 . 1 . . . A 623 PRO HA . 25280 1 500 . 1 1 51 51 PRO HB2 H 1 2.120 0.011 . 2 . . . A 623 PRO HB2 . 25280 1 501 . 1 1 51 51 PRO HB3 H 1 1.730 0.009 . 2 . . . A 623 PRO HB3 . 25280 1 502 . 1 1 51 51 PRO HG2 H 1 1.826 0.010 . 2 . . . A 623 PRO HG2 . 25280 1 503 . 1 1 51 51 PRO HG3 H 1 1.826 0.010 . 2 . . . A 623 PRO HG3 . 25280 1 504 . 1 1 51 51 PRO HD2 H 1 3.701 0.009 . 2 . . . A 623 PRO HD2 . 25280 1 505 . 1 1 51 51 PRO HD3 H 1 3.430 0.006 . 2 . . . A 623 PRO HD3 . 25280 1 506 . 1 1 51 51 PRO C C 13 176.353 0.100 . 1 . . . A 623 PRO C . 25280 1 507 . 1 1 51 51 PRO CA C 13 62.969 0.069 . 1 . . . A 623 PRO CA . 25280 1 508 . 1 1 51 51 PRO CB C 13 31.645 0.059 . 1 . . . A 623 PRO CB . 25280 1 509 . 1 1 51 51 PRO CG C 13 27.217 0.094 . 1 . . . A 623 PRO CG . 25280 1 510 . 1 1 51 51 PRO CD C 13 50.236 0.073 . 1 . . . A 623 PRO CD . 25280 1 511 . 1 1 52 52 TRP H H 1 7.967 0.005 . 1 . . . A 624 TRP H . 25280 1 512 . 1 1 52 52 TRP HA H 1 4.903 0.009 . 1 . . . A 624 TRP HA . 25280 1 513 . 1 1 52 52 TRP HB2 H 1 3.294 0.009 . 2 . . . A 624 TRP HB2 . 25280 1 514 . 1 1 52 52 TRP HB3 H 1 3.115 0.008 . 2 . . . A 624 TRP HB3 . 25280 1 515 . 1 1 52 52 TRP HD1 H 1 7.254 0.034 . 1 . . . A 624 TRP HD1 . 25280 1 516 . 1 1 52 52 TRP HE1 H 1 10.111 0.002 . 1 . . . A 624 TRP HE1 . 25280 1 517 . 1 1 52 52 TRP HE3 H 1 7.706 0.002 . 1 . . . A 624 TRP HE3 . 25280 1 518 . 1 1 52 52 TRP HZ2 H 1 7.489 0.003 . 1 . . . A 624 TRP HZ2 . 25280 1 519 . 1 1 52 52 TRP HZ3 H 1 7.160 0.001 . 1 . . . A 624 TRP HZ3 . 25280 1 520 . 1 1 52 52 TRP HH2 H 1 7.231 0.002 . 1 . . . A 624 TRP HH2 . 25280 1 521 . 1 1 52 52 TRP CA C 13 54.676 0.007 . 1 . . . A 624 TRP CA . 25280 1 522 . 1 1 52 52 TRP CB C 13 29.101 0.074 . 1 . . . A 624 TRP CB . 25280 1 523 . 1 1 52 52 TRP CD1 C 13 127.420 0.035 . 1 . . . A 624 TRP CD1 . 25280 1 524 . 1 1 52 52 TRP CE3 C 13 120.843 0.035 . 1 . . . A 624 TRP CE3 . 25280 1 525 . 1 1 52 52 TRP CZ2 C 13 114.582 0.035 . 1 . . . A 624 TRP CZ2 . 25280 1 526 . 1 1 52 52 TRP CZ3 C 13 121.988 0.035 . 1 . . . A 624 TRP CZ3 . 25280 1 527 . 1 1 52 52 TRP CH2 C 13 124.550 0.035 . 1 . . . A 624 TRP CH2 . 25280 1 528 . 1 1 52 52 TRP N N 15 123.246 0.024 . 1 . . . A 624 TRP N . 25280 1 529 . 1 1 52 52 TRP NE1 N 15 130.140 0.053 . 1 . . . A 624 TRP NE1 . 25280 1 530 . 1 1 53 53 PRO HA H 1 4.400 0.005 . 1 . . . A 625 PRO HA . 25280 1 531 . 1 1 53 53 PRO HB2 H 1 2.186 0.010 . 2 . . . A 625 PRO HB2 . 25280 1 532 . 1 1 53 53 PRO HB3 H 1 1.906 0.013 . 2 . . . A 625 PRO HB3 . 25280 1 533 . 1 1 53 53 PRO HG2 H 1 1.891 0.034 . 2 . . . A 625 PRO HG2 . 25280 1 534 . 1 1 53 53 PRO HG3 H 1 1.891 0.034 . 2 . . . A 625 PRO HG3 . 25280 1 535 . 1 1 53 53 PRO HD2 H 1 3.721 0.004 . 2 . . . A 625 PRO HD2 . 25280 1 536 . 1 1 53 53 PRO HD3 H 1 3.343 0.009 . 2 . . . A 625 PRO HD3 . 25280 1 537 . 1 1 53 53 PRO C C 13 175.962 0.100 . 1 . . . A 625 PRO C . 25280 1 538 . 1 1 53 53 PRO CA C 13 63.221 0.079 . 1 . . . A 625 PRO CA . 25280 1 539 . 1 1 53 53 PRO CB C 13 31.812 0.059 . 1 . . . A 625 PRO CB . 25280 1 540 . 1 1 53 53 PRO CG C 13 27.350 0.115 . 1 . . . A 625 PRO CG . 25280 1 541 . 1 1 53 53 PRO CD C 13 50.551 0.077 . 1 . . . A 625 PRO CD . 25280 1 542 . 1 1 54 54 LEU H H 1 7.704 0.004 . 1 . . . A 626 LEU H . 25280 1 543 . 1 1 54 54 LEU HA H 1 4.181 0.010 . 1 . . . A 626 LEU HA . 25280 1 544 . 1 1 54 54 LEU HB2 H 1 1.553 0.003 . 2 . . . A 626 LEU HB2 . 25280 1 545 . 1 1 54 54 LEU HB3 H 1 1.553 0.003 . 2 . . . A 626 LEU HB3 . 25280 1 546 . 1 1 54 54 LEU HG H 1 1.609 0.002 . 1 . . . A 626 LEU HG . 25280 1 547 . 1 1 54 54 LEU HD11 H 1 0.901 0.003 . 2 . . . A 626 LEU HD11 . 25280 1 548 . 1 1 54 54 LEU HD12 H 1 0.901 0.003 . 2 . . . A 626 LEU HD12 . 25280 1 549 . 1 1 54 54 LEU HD13 H 1 0.901 0.003 . 2 . . . A 626 LEU HD13 . 25280 1 550 . 1 1 54 54 LEU HD21 H 1 0.867 0.012 . 2 . . . A 626 LEU HD21 . 25280 1 551 . 1 1 54 54 LEU HD22 H 1 0.867 0.012 . 2 . . . A 626 LEU HD22 . 25280 1 552 . 1 1 54 54 LEU HD23 H 1 0.867 0.012 . 2 . . . A 626 LEU HD23 . 25280 1 553 . 1 1 54 54 LEU CA C 13 56.776 0.027 . 1 . . . A 626 LEU CA . 25280 1 554 . 1 1 54 54 LEU CB C 13 43.585 0.043 . 1 . . . A 626 LEU CB . 25280 1 555 . 1 1 54 54 LEU CG C 13 27.212 0.035 . 1 . . . A 626 LEU CG . 25280 1 556 . 1 1 54 54 LEU CD1 C 13 25.236 0.035 . 2 . . . A 626 LEU CD1 . 25280 1 557 . 1 1 54 54 LEU CD2 C 13 23.615 0.035 . 2 . . . A 626 LEU CD2 . 25280 1 558 . 1 1 54 54 LEU N N 15 129.086 0.018 . 1 . . . A 626 LEU N . 25280 1 stop_ save_