data_19840 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19840 _Entry.Title ; ToxB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-06 _Entry.Accession_date 2014-03-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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.Entry_ID 1 Afua Nyarko . . . 19840 2 Kiran Singarapu . . . 19840 3 Melania Figueroa . . . 19840 4 Viola Manning . . . 19840 5 Iovanna Pandelova . . . 19840 6 Thomas Wolpert . . . 19840 7 Lynda Ciuffetti . . . 19840 8 Elisar Barbar . . . 19840 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' . 19840 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 19840 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19840 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 186 19840 '15N chemical shifts' 62 19840 '1H chemical shifts' 404 19840 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 . . 2014-09-29 2014-03-06 update BMRB 'update entry citation' 19840 1 . . 2014-08-04 2014-03-06 original author 'original release' 19840 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MM0 'BMRB Entry Tracking System' 19840 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19840 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.M114.569103 _Citation.PubMed_ID 25063993 _Citation.Full_citation . _Citation.Title 'Solution NMR Structures of Pyrenophora tritici-repentis ToxB and Its Inactive Homolog Reveal Potential Determinants of Toxin Activity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 289 _Citation.Journal_issue 37 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 25946 _Citation.Page_last 25956 _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Afua Nyarko A. . . 19840 1 2 Kiran Singarapu K. K. . 19840 1 3 Melania Figueroa M. . . 19840 1 4 Viola Manning V. A. . 19840 1 5 Iovanna Pandelova I. . . 19840 1 6 Thomas Wolpert T. J. . 19840 1 7 Lynda Ciuffetti L. M. . 19840 1 8 Elisar Barbar E. . . 19840 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19840 _Assembly.ID 1 _Assembly.Name ToxB _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 ToxB 1 $entity A . yes native no no . . . 19840 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_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_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 2 2 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . 19840 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 64 64 SG . . . . . . . . . . 19840 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19840 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; NCVANILNINEAVIATGCVP AGGELRIFVGSSHSYLIKAT SSCGLSLTNQVFINGESVQS GGRC ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6546.450 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 no PDB 2MM0 . "Solution Structures Of Active Ptr Toxb And Its Inactive Homolog Highlight Protein Dynamics As A Modulator Of Toxin Activity" . . . . . 100.00 64 100.00 100.00 8.23e-36 . . . . 19840 1 2 no GB AAK31287 . "host-selective toxin protein precursor [Pyrenophora tritici-repentis]" . . . . . 100.00 87 100.00 100.00 1.61e-36 . . . . 19840 1 3 no GB AAN39056 . "ToxB [Pyrenophora tritici-repentis]" . . . . . 100.00 87 100.00 100.00 1.61e-36 . . . . 19840 1 4 no GB AAO49371 . "ToxB [Pyrenophora tritici-repentis]" . . . . . 100.00 87 100.00 100.00 1.61e-36 . . . . 19840 1 5 no GB AAO49373 . "ToxB [Pyrenophora tritici-repentis]" . . . . . 100.00 79 100.00 100.00 2.31e-36 . . . . 19840 1 6 no GB AAO49374 . "ToxB, partial [Pyrenophora tritici-repentis]" . . . . . 100.00 79 100.00 100.00 2.31e-36 . . . . 19840 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 1 ASN . 19840 1 2 2 CYS . 19840 1 3 3 VAL . 19840 1 4 4 ALA . 19840 1 5 5 ASN . 19840 1 6 6 ILE . 19840 1 7 7 LEU . 19840 1 8 8 ASN . 19840 1 9 9 ILE . 19840 1 10 10 ASN . 19840 1 11 11 GLU . 19840 1 12 12 ALA . 19840 1 13 13 VAL . 19840 1 14 14 ILE . 19840 1 15 15 ALA . 19840 1 16 16 THR . 19840 1 17 17 GLY . 19840 1 18 18 CYS . 19840 1 19 19 VAL . 19840 1 20 20 PRO . 19840 1 21 21 ALA . 19840 1 22 22 GLY . 19840 1 23 23 GLY . 19840 1 24 24 GLU . 19840 1 25 25 LEU . 19840 1 26 26 ARG . 19840 1 27 27 ILE . 19840 1 28 28 PHE . 19840 1 29 29 VAL . 19840 1 30 30 GLY . 19840 1 31 31 SER . 19840 1 32 32 SER . 19840 1 33 33 HIS . 19840 1 34 34 SER . 19840 1 35 35 TYR . 19840 1 36 36 LEU . 19840 1 37 37 ILE . 19840 1 38 38 LYS . 19840 1 39 39 ALA . 19840 1 40 40 THR . 19840 1 41 41 SER . 19840 1 42 42 SER . 19840 1 43 43 CYS . 19840 1 44 44 GLY . 19840 1 45 45 LEU . 19840 1 46 46 SER . 19840 1 47 47 LEU . 19840 1 48 48 THR . 19840 1 49 49 ASN . 19840 1 50 50 GLN . 19840 1 51 51 VAL . 19840 1 52 52 PHE . 19840 1 53 53 ILE . 19840 1 54 54 ASN . 19840 1 55 55 GLY . 19840 1 56 56 GLU . 19840 1 57 57 SER . 19840 1 58 58 VAL . 19840 1 59 59 GLN . 19840 1 60 60 SER . 19840 1 61 61 GLY . 19840 1 62 62 GLY . 19840 1 63 63 ARG . 19840 1 64 64 CYS . 19840 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 19840 1 . CYS 2 2 19840 1 . VAL 3 3 19840 1 . ALA 4 4 19840 1 . ASN 5 5 19840 1 . ILE 6 6 19840 1 . LEU 7 7 19840 1 . ASN 8 8 19840 1 . ILE 9 9 19840 1 . ASN 10 10 19840 1 . GLU 11 11 19840 1 . ALA 12 12 19840 1 . VAL 13 13 19840 1 . ILE 14 14 19840 1 . ALA 15 15 19840 1 . THR 16 16 19840 1 . GLY 17 17 19840 1 . CYS 18 18 19840 1 . VAL 19 19 19840 1 . PRO 20 20 19840 1 . ALA 21 21 19840 1 . GLY 22 22 19840 1 . GLY 23 23 19840 1 . GLU 24 24 19840 1 . LEU 25 25 19840 1 . ARG 26 26 19840 1 . ILE 27 27 19840 1 . PHE 28 28 19840 1 . VAL 29 29 19840 1 . GLY 30 30 19840 1 . SER 31 31 19840 1 . SER 32 32 19840 1 . HIS 33 33 19840 1 . SER 34 34 19840 1 . TYR 35 35 19840 1 . LEU 36 36 19840 1 . ILE 37 37 19840 1 . LYS 38 38 19840 1 . ALA 39 39 19840 1 . THR 40 40 19840 1 . SER 41 41 19840 1 . SER 42 42 19840 1 . CYS 43 43 19840 1 . GLY 44 44 19840 1 . LEU 45 45 19840 1 . SER 46 46 19840 1 . LEU 47 47 19840 1 . THR 48 48 19840 1 . ASN 49 49 19840 1 . GLN 50 50 19840 1 . VAL 51 51 19840 1 . PHE 52 52 19840 1 . ILE 53 53 19840 1 . ASN 54 54 19840 1 . GLY 55 55 19840 1 . GLU 56 56 19840 1 . SER 57 57 19840 1 . VAL 58 58 19840 1 . GLN 59 59 19840 1 . SER 60 60 19840 1 . GLY 61 61 19840 1 . GLY 62 62 19840 1 . ARG 63 63 19840 1 . CYS 64 64 19840 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 19840 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 4565 organism . 'Triticum aestivum' 'Bread wheat' . . Eukaryota Viridiplantae Triticum aestivum . . . . . . . . . . . . . . . . . . . . $citations 19840 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 19840 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . . . . . . . . . . . . . . . . pCM11 . . . . . $citations 19840 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19840 _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 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19840 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19840 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19840 1 4 entity '[U-13C; U-15N]' . . 1 $entity . . 0.8 . . . . . . . 19840 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19840 _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' 10 . mM 19840 1 pH 6.0 . pH 19840 1 pressure 1 . atm 19840 1 temperature 273 . K 19840 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19840 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19840 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19840 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19840 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19840 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19840 _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 Bruker DRX . 600 . . . 19840 1 2 spectrometer_2 Varian INOVA . 800 . . . 19840 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 19840 _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 . . . . . . . . . . . . . . . . 19840 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19840 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19840 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19840 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19840 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19840 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19840 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19840 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19840 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19840 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19840 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 19840 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19840 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19840 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19840 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 19840 _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' . . . 19840 1 2 '2D 1H-13C HSQC' . . . 19840 1 3 '3D CBCA(CO)NH' . . . 19840 1 4 '3D HBHA(CO)NH' . . . 19840 1 5 '3D H(CCO)NH' . . . 19840 1 6 '3D C(CO)NH' . . . 19840 1 7 '3D HCCH-TOCSY' . . . 19840 1 8 '3D HNCO' . . . 19840 1 9 '3D HNCACB' . . . 19840 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 ASN HA H 1 4.374 0.003 . 1 . . . A 1 ASN HA . 19840 1 2 . 1 1 1 1 ASN HB2 H 1 2.803 0.005 . 2 . . . A 1 ASN HB2 . 19840 1 3 . 1 1 1 1 ASN HB3 H 1 2.779 0.003 . 2 . . . A 1 ASN HB3 . 19840 1 4 . 1 1 1 1 ASN CA C 13 53.430 0.000 . 1 . . . A 1 ASN CA . 19840 1 5 . 1 1 1 1 ASN CB C 13 39.840 0.000 . 1 . . . A 1 ASN CB . 19840 1 6 . 1 1 2 2 CYS H H 1 9.003 0.001 . 1 . . . A 2 CYS H . 19840 1 7 . 1 1 2 2 CYS HA H 1 5.082 0.006 . 1 . . . A 2 CYS HA . 19840 1 8 . 1 1 2 2 CYS HB2 H 1 2.501 0.009 . 2 . . . A 2 CYS HB2 . 19840 1 9 . 1 1 2 2 CYS HB3 H 1 3.242 0.006 . 2 . . . A 2 CYS HB3 . 19840 1 10 . 1 1 2 2 CYS CA C 13 53.264 0.000 . 1 . . . A 2 CYS CA . 19840 1 11 . 1 1 2 2 CYS CB C 13 39.218 0.000 . 1 . . . A 2 CYS CB . 19840 1 12 . 1 1 2 2 CYS N N 15 119.737 0.000 . 1 . . . A 2 CYS N . 19840 1 13 . 1 1 3 3 VAL H H 1 8.647 0.000 . 1 . . . A 3 VAL H . 19840 1 14 . 1 1 3 3 VAL HA H 1 4.177 0.006 . 1 . . . A 3 VAL HA . 19840 1 15 . 1 1 3 3 VAL HB H 1 1.461 0.008 . 1 . . . A 3 VAL HB . 19840 1 16 . 1 1 3 3 VAL HG11 H 1 0.712 0.009 . 2 . . . A 3 VAL HG11 . 19840 1 17 . 1 1 3 3 VAL HG12 H 1 0.712 0.009 . 2 . . . A 3 VAL HG12 . 19840 1 18 . 1 1 3 3 VAL HG13 H 1 0.712 0.009 . 2 . . . A 3 VAL HG13 . 19840 1 19 . 1 1 3 3 VAL HG21 H 1 0.668 0.008 . 2 . . . A 3 VAL HG21 . 19840 1 20 . 1 1 3 3 VAL HG22 H 1 0.668 0.008 . 2 . . . A 3 VAL HG22 . 19840 1 21 . 1 1 3 3 VAL HG23 H 1 0.668 0.008 . 2 . . . A 3 VAL HG23 . 19840 1 22 . 1 1 3 3 VAL CA C 13 64.132 0.000 . 1 . . . A 3 VAL CA . 19840 1 23 . 1 1 3 3 VAL CB C 13 31.608 0.000 . 1 . . . A 3 VAL CB . 19840 1 24 . 1 1 3 3 VAL CG1 C 13 21.009 0.000 . 2 . . . A 3 VAL CG1 . 19840 1 25 . 1 1 3 3 VAL CG2 C 13 23.054 0.000 . 2 . . . A 3 VAL CG2 . 19840 1 26 . 1 1 3 3 VAL N N 15 126.716 0.000 . 1 . . . A 3 VAL N . 19840 1 27 . 1 1 4 4 ALA H H 1 9.282 0.002 . 1 . . . A 4 ALA H . 19840 1 28 . 1 1 4 4 ALA HA H 1 4.773 0.007 . 1 . . . A 4 ALA HA . 19840 1 29 . 1 1 4 4 ALA HB1 H 1 1.069 0.009 . 1 . . . A 4 ALA HB1 . 19840 1 30 . 1 1 4 4 ALA HB2 H 1 1.069 0.009 . 1 . . . A 4 ALA HB2 . 19840 1 31 . 1 1 4 4 ALA HB3 H 1 1.069 0.009 . 1 . . . A 4 ALA HB3 . 19840 1 32 . 1 1 4 4 ALA CA C 13 49.964 0.000 . 1 . . . A 4 ALA CA . 19840 1 33 . 1 1 4 4 ALA CB C 13 22.047 0.000 . 1 . . . A 4 ALA CB . 19840 1 34 . 1 1 4 4 ALA N N 15 134.327 0.000 . 1 . . . A 4 ALA N . 19840 1 35 . 1 1 5 5 ASN H H 1 8.760 0.000 . 1 . . . A 5 ASN H . 19840 1 36 . 1 1 5 5 ASN HA H 1 5.516 0.010 . 1 . . . A 5 ASN HA . 19840 1 37 . 1 1 5 5 ASN HB2 H 1 2.407 0.008 . 2 . . . A 5 ASN HB2 . 19840 1 38 . 1 1 5 5 ASN HB3 H 1 2.723 0.006 . 2 . . . A 5 ASN HB3 . 19840 1 39 . 1 1 5 5 ASN HD21 H 1 6.857 0.003 . 2 . . . A 5 ASN HD21 . 19840 1 40 . 1 1 5 5 ASN HD22 H 1 7.690 0.002 . 2 . . . A 5 ASN HD22 . 19840 1 41 . 1 1 5 5 ASN CA C 13 50.853 0.000 . 1 . . . A 5 ASN CA . 19840 1 42 . 1 1 5 5 ASN CB C 13 40.194 0.000 . 1 . . . A 5 ASN CB . 19840 1 43 . 1 1 5 5 ASN N N 15 119.560 0.000 . 1 . . . A 5 ASN N . 19840 1 44 . 1 1 5 5 ASN ND2 N 15 111.393 0.000 . 2 . . . A 5 ASN ND2 . 19840 1 45 . 1 1 6 6 ILE H H 1 9.093 0.006 . 1 . . . A 6 ILE H . 19840 1 46 . 1 1 6 6 ILE HA H 1 4.961 0.006 . 1 . . . A 6 ILE HA . 19840 1 47 . 1 1 6 6 ILE HB H 1 2.079 0.006 . 1 . . . A 6 ILE HB . 19840 1 48 . 1 1 6 6 ILE HG12 H 1 1.516 0.007 . 2 . . . A 6 ILE HG12 . 19840 1 49 . 1 1 6 6 ILE HG13 H 1 1.246 0.004 . 2 . . . A 6 ILE HG13 . 19840 1 50 . 1 1 6 6 ILE HG21 H 1 1.059 0.006 . 1 . . . A 6 ILE HG21 . 19840 1 51 . 1 1 6 6 ILE HG22 H 1 1.059 0.006 . 1 . . . A 6 ILE HG22 . 19840 1 52 . 1 1 6 6 ILE HG23 H 1 1.059 0.006 . 1 . . . A 6 ILE HG23 . 19840 1 53 . 1 1 6 6 ILE HD11 H 1 0.736 0.007 . 1 . . . A 6 ILE HD11 . 19840 1 54 . 1 1 6 6 ILE HD12 H 1 0.736 0.007 . 1 . . . A 6 ILE HD12 . 19840 1 55 . 1 1 6 6 ILE HD13 H 1 0.736 0.007 . 1 . . . A 6 ILE HD13 . 19840 1 56 . 1 1 6 6 ILE CA C 13 57.398 0.000 . 1 . . . A 6 ILE CA . 19840 1 57 . 1 1 6 6 ILE CB C 13 35.561 0.000 . 1 . . . A 6 ILE CB . 19840 1 58 . 1 1 6 6 ILE CG1 C 13 27.024 0.000 . 1 . . . A 6 ILE CG1 . 19840 1 59 . 1 1 6 6 ILE CG2 C 13 17.108 0.000 . 1 . . . A 6 ILE CG2 . 19840 1 60 . 1 1 6 6 ILE CD1 C 13 9.227 0.000 . 1 . . . A 6 ILE CD1 . 19840 1 61 . 1 1 6 6 ILE N N 15 123.118 0.000 . 1 . . . A 6 ILE N . 19840 1 62 . 1 1 7 7 LEU H H 1 8.896 0.005 . 1 . . . A 7 LEU H . 19840 1 63 . 1 1 7 7 LEU HA H 1 5.399 0.008 . 1 . . . A 7 LEU HA . 19840 1 64 . 1 1 7 7 LEU HB2 H 1 1.251 0.007 . 2 . . . A 7 LEU HB2 . 19840 1 65 . 1 1 7 7 LEU HB3 H 1 1.541 0.007 . 2 . . . A 7 LEU HB3 . 19840 1 66 . 1 1 7 7 LEU HG H 1 1.312 0.007 . 1 . . . A 7 LEU HG . 19840 1 67 . 1 1 7 7 LEU HD11 H 1 0.612 0.006 . 2 . . . A 7 LEU HD11 . 19840 1 68 . 1 1 7 7 LEU HD12 H 1 0.612 0.006 . 2 . . . A 7 LEU HD12 . 19840 1 69 . 1 1 7 7 LEU HD13 H 1 0.612 0.006 . 2 . . . A 7 LEU HD13 . 19840 1 70 . 1 1 7 7 LEU HD21 H 1 0.504 0.007 . 2 . . . A 7 LEU HD21 . 19840 1 71 . 1 1 7 7 LEU HD22 H 1 0.504 0.007 . 2 . . . A 7 LEU HD22 . 19840 1 72 . 1 1 7 7 LEU HD23 H 1 0.504 0.007 . 2 . . . A 7 LEU HD23 . 19840 1 73 . 1 1 7 7 LEU CA C 13 52.382 0.000 . 1 . . . A 7 LEU CA . 19840 1 74 . 1 1 7 7 LEU CB C 13 44.218 0.000 . 1 . . . A 7 LEU CB . 19840 1 75 . 1 1 7 7 LEU CG C 13 27.879 0.000 . 1 . . . A 7 LEU CG . 19840 1 76 . 1 1 7 7 LEU CD1 C 13 25.500 0.000 . 2 . . . A 7 LEU CD1 . 19840 1 77 . 1 1 7 7 LEU CD2 C 13 24.100 0.000 . 2 . . . A 7 LEU CD2 . 19840 1 78 . 1 1 7 7 LEU N N 15 128.607 0.000 . 1 . . . A 7 LEU N . 19840 1 79 . 1 1 8 8 ASN H H 1 8.341 0.003 . 1 . . . A 8 ASN H . 19840 1 80 . 1 1 8 8 ASN HA H 1 4.847 0.008 . 1 . . . A 8 ASN HA . 19840 1 81 . 1 1 8 8 ASN HB2 H 1 3.020 0.020 . 2 . . . A 8 ASN HB2 . 19840 1 82 . 1 1 8 8 ASN HB3 H 1 3.651 0.011 . 2 . . . A 8 ASN HB3 . 19840 1 83 . 1 1 8 8 ASN HD21 H 1 7.310 0.001 . 2 . . . A 8 ASN HD21 . 19840 1 84 . 1 1 8 8 ASN HD22 H 1 7.695 0.003 . 2 . . . A 8 ASN HD22 . 19840 1 85 . 1 1 8 8 ASN CA C 13 50.359 0.000 . 1 . . . A 8 ASN CA . 19840 1 86 . 1 1 8 8 ASN CB C 13 39.476 0.000 . 1 . . . A 8 ASN CB . 19840 1 87 . 1 1 8 8 ASN N N 15 114.552 0.000 . 1 . . . A 8 ASN N . 19840 1 88 . 1 1 8 8 ASN ND2 N 15 111.740 0.000 . 1 . . . A 8 ASN ND2 . 19840 1 89 . 1 1 9 9 ILE H H 1 8.713 0.002 . 1 . . . A 9 ILE H . 19840 1 90 . 1 1 9 9 ILE HA H 1 4.013 0.008 . 1 . . . A 9 ILE HA . 19840 1 91 . 1 1 9 9 ILE HB H 1 1.918 0.009 . 1 . . . A 9 ILE HB . 19840 1 92 . 1 1 9 9 ILE HG12 H 1 1.583 0.004 . 2 . . . A 9 ILE HG12 . 19840 1 93 . 1 1 9 9 ILE HG13 H 1 1.341 0.005 . 2 . . . A 9 ILE HG13 . 19840 1 94 . 1 1 9 9 ILE HG21 H 1 0.873 0.009 . 1 . . . A 9 ILE HG21 . 19840 1 95 . 1 1 9 9 ILE HG22 H 1 0.873 0.009 . 1 . . . A 9 ILE HG22 . 19840 1 96 . 1 1 9 9 ILE HG23 H 1 0.873 0.009 . 1 . . . A 9 ILE HG23 . 19840 1 97 . 1 1 9 9 ILE HD11 H 1 0.904 0.005 . 1 . . . A 9 ILE HD11 . 19840 1 98 . 1 1 9 9 ILE HD12 H 1 0.904 0.005 . 1 . . . A 9 ILE HD12 . 19840 1 99 . 1 1 9 9 ILE HD13 H 1 0.904 0.005 . 1 . . . A 9 ILE HD13 . 19840 1 100 . 1 1 9 9 ILE CA C 13 63.509 0.000 . 1 . . . A 9 ILE CA . 19840 1 101 . 1 1 9 9 ILE CB C 13 38.538 0.000 . 1 . . . A 9 ILE CB . 19840 1 102 . 1 1 9 9 ILE CG1 C 13 28.932 0.000 . 1 . . . A 9 ILE CG1 . 19840 1 103 . 1 1 9 9 ILE CG2 C 13 16.305 0.000 . 1 . . . A 9 ILE CG2 . 19840 1 104 . 1 1 9 9 ILE CD1 C 13 14.108 0.000 . 1 . . . A 9 ILE CD1 . 19840 1 105 . 1 1 9 9 ILE N N 15 120.261 0.000 . 1 . . . A 9 ILE N . 19840 1 106 . 1 1 10 10 ASN H H 1 7.242 0.003 . 1 . . . A 10 ASN H . 19840 1 107 . 1 1 10 10 ASN HA H 1 4.897 0.008 . 1 . . . A 10 ASN HA . 19840 1 108 . 1 1 10 10 ASN HB2 H 1 2.506 0.009 . 2 . . . A 10 ASN HB2 . 19840 1 109 . 1 1 10 10 ASN HB3 H 1 3.043 0.008 . 2 . . . A 10 ASN HB3 . 19840 1 110 . 1 1 10 10 ASN CA C 13 52.939 0.000 . 1 . . . A 10 ASN CA . 19840 1 111 . 1 1 10 10 ASN CB C 13 38.741 0.000 . 1 . . . A 10 ASN CB . 19840 1 112 . 1 1 10 10 ASN N N 15 117.798 0.000 . 1 . . . A 10 ASN N . 19840 1 113 . 1 1 11 11 GLU H H 1 8.242 0.001 . 1 . . . A 11 GLU H . 19840 1 114 . 1 1 11 11 GLU HA H 1 3.548 0.005 . 1 . . . A 11 GLU HA . 19840 1 115 . 1 1 11 11 GLU HB2 H 1 2.210 0.006 . 2 . . . A 11 GLU HB2 . 19840 1 116 . 1 1 11 11 GLU HB3 H 1 2.306 0.003 . 2 . . . A 11 GLU HB3 . 19840 1 117 . 1 1 11 11 GLU HG2 H 1 2.115 0.005 . 2 . . . A 11 GLU HG2 . 19840 1 118 . 1 1 11 11 GLU HG3 H 1 1.992 0.008 . 2 . . . A 11 GLU HG3 . 19840 1 119 . 1 1 11 11 GLU CA C 13 58.111 0.000 . 1 . . . A 11 GLU CA . 19840 1 120 . 1 1 11 11 GLU CB C 13 25.932 0.000 . 1 . . . A 11 GLU CB . 19840 1 121 . 1 1 11 11 GLU CG C 13 36.608 0.000 . 1 . . . A 11 GLU CG . 19840 1 122 . 1 1 11 11 GLU N N 15 112.166 0.000 . 1 . . . A 11 GLU N . 19840 1 123 . 1 1 12 12 ALA H H 1 7.798 0.005 . 1 . . . A 12 ALA H . 19840 1 124 . 1 1 12 12 ALA HA H 1 4.502 0.010 . 1 . . . A 12 ALA HA . 19840 1 125 . 1 1 12 12 ALA HB1 H 1 1.246 0.007 . 1 . . . A 12 ALA HB1 . 19840 1 126 . 1 1 12 12 ALA HB2 H 1 1.246 0.007 . 1 . . . A 12 ALA HB2 . 19840 1 127 . 1 1 12 12 ALA HB3 H 1 1.246 0.007 . 1 . . . A 12 ALA HB3 . 19840 1 128 . 1 1 12 12 ALA CA C 13 50.413 0.000 . 1 . . . A 12 ALA CA . 19840 1 129 . 1 1 12 12 ALA CB C 13 19.623 0.000 . 1 . . . A 12 ALA CB . 19840 1 130 . 1 1 12 12 ALA N N 15 121.641 0.000 . 1 . . . A 12 ALA N . 19840 1 131 . 1 1 13 13 VAL H H 1 8.512 0.000 . 1 . . . A 13 VAL H . 19840 1 132 . 1 1 13 13 VAL HA H 1 4.076 0.008 . 1 . . . A 13 VAL HA . 19840 1 133 . 1 1 13 13 VAL HB H 1 1.915 0.003 . 1 . . . A 13 VAL HB . 19840 1 134 . 1 1 13 13 VAL HG11 H 1 0.802 0.008 . 2 . . . A 13 VAL HG11 . 19840 1 135 . 1 1 13 13 VAL HG12 H 1 0.802 0.008 . 2 . . . A 13 VAL HG12 . 19840 1 136 . 1 1 13 13 VAL HG13 H 1 0.802 0.008 . 2 . . . A 13 VAL HG13 . 19840 1 137 . 1 1 13 13 VAL HG21 H 1 0.869 0.008 . 2 . . . A 13 VAL HG21 . 19840 1 138 . 1 1 13 13 VAL HG22 H 1 0.869 0.008 . 2 . . . A 13 VAL HG22 . 19840 1 139 . 1 1 13 13 VAL HG23 H 1 0.869 0.008 . 2 . . . A 13 VAL HG23 . 19840 1 140 . 1 1 13 13 VAL CA C 13 63.484 0.000 . 1 . . . A 13 VAL CA . 19840 1 141 . 1 1 13 13 VAL CB C 13 31.277 0.000 . 1 . . . A 13 VAL CB . 19840 1 142 . 1 1 13 13 VAL CG1 C 13 21.513 0.000 . 1 . . . A 13 VAL CG1 . 19840 1 143 . 1 1 13 13 VAL CG2 C 13 21.500 0.000 . 1 . . . A 13 VAL CG2 . 19840 1 144 . 1 1 13 13 VAL N N 15 121.315 0.000 . 1 . . . A 13 VAL N . 19840 1 145 . 1 1 14 14 ILE H H 1 9.293 0.003 . 1 . . . A 14 ILE H . 19840 1 146 . 1 1 14 14 ILE HA H 1 4.635 0.006 . 1 . . . A 14 ILE HA . 19840 1 147 . 1 1 14 14 ILE HB H 1 2.104 0.000 . 1 . . . A 14 ILE HB . 19840 1 148 . 1 1 14 14 ILE HG12 H 1 1.016 0.005 . 2 . . . A 14 ILE HG12 . 19840 1 149 . 1 1 14 14 ILE HG13 H 1 1.105 0.006 . 2 . . . A 14 ILE HG13 . 19840 1 150 . 1 1 14 14 ILE HG21 H 1 0.945 0.010 . 1 . . . A 14 ILE HG21 . 19840 1 151 . 1 1 14 14 ILE HG22 H 1 0.945 0.010 . 1 . . . A 14 ILE HG22 . 19840 1 152 . 1 1 14 14 ILE HG23 H 1 0.945 0.010 . 1 . . . A 14 ILE HG23 . 19840 1 153 . 1 1 14 14 ILE HD11 H 1 0.850 0.005 . 1 . . . A 14 ILE HD11 . 19840 1 154 . 1 1 14 14 ILE HD12 H 1 0.850 0.005 . 1 . . . A 14 ILE HD12 . 19840 1 155 . 1 1 14 14 ILE HD13 H 1 0.850 0.005 . 1 . . . A 14 ILE HD13 . 19840 1 156 . 1 1 14 14 ILE CA C 13 61.188 0.000 . 1 . . . A 14 ILE CA . 19840 1 157 . 1 1 14 14 ILE CB C 13 39.644 0.000 . 1 . . . A 14 ILE CB . 19840 1 158 . 1 1 14 14 ILE CG1 C 13 25.374 0.000 . 1 . . . A 14 ILE CG1 . 19840 1 159 . 1 1 14 14 ILE CG2 C 13 18.279 0.000 . 1 . . . A 14 ILE CG2 . 19840 1 160 . 1 1 14 14 ILE CD1 C 13 14.850 0.000 . 1 . . . A 14 ILE CD1 . 19840 1 161 . 1 1 14 14 ILE N N 15 121.921 0.000 . 1 . . . A 14 ILE N . 19840 1 162 . 1 1 15 15 ALA H H 1 7.941 0.001 . 1 . . . A 15 ALA H . 19840 1 163 . 1 1 15 15 ALA HA H 1 4.624 0.006 . 1 . . . A 15 ALA HA . 19840 1 164 . 1 1 15 15 ALA HB1 H 1 1.441 0.008 . 1 . . . A 15 ALA HB1 . 19840 1 165 . 1 1 15 15 ALA HB2 H 1 1.441 0.008 . 1 . . . A 15 ALA HB2 . 19840 1 166 . 1 1 15 15 ALA HB3 H 1 1.441 0.008 . 1 . . . A 15 ALA HB3 . 19840 1 167 . 1 1 15 15 ALA CA C 13 52.546 0.000 . 1 . . . A 15 ALA CA . 19840 1 168 . 1 1 15 15 ALA CB C 13 22.693 0.000 . 1 . . . A 15 ALA CB . 19840 1 169 . 1 1 15 15 ALA N N 15 123.193 0.000 . 1 . . . A 15 ALA N . 19840 1 170 . 1 1 16 16 THR H H 1 8.582 0.000 . 1 . . . A 16 THR H . 19840 1 171 . 1 1 16 16 THR HA H 1 5.738 0.005 . 1 . . . A 16 THR HA . 19840 1 172 . 1 1 16 16 THR HB H 1 3.980 0.007 . 1 . . . A 16 THR HB . 19840 1 173 . 1 1 16 16 THR HG21 H 1 1.071 0.006 . 1 . . . A 16 THR HG21 . 19840 1 174 . 1 1 16 16 THR HG22 H 1 1.071 0.006 . 1 . . . A 16 THR HG22 . 19840 1 175 . 1 1 16 16 THR HG23 H 1 1.071 0.006 . 1 . . . A 16 THR HG23 . 19840 1 176 . 1 1 16 16 THR CA C 13 60.046 0.000 . 1 . . . A 16 THR CA . 19840 1 177 . 1 1 16 16 THR CB C 13 70.929 0.000 . 1 . . . A 16 THR CB . 19840 1 178 . 1 1 16 16 THR CG2 C 13 19.407 0.000 . 1 . . . A 16 THR CG2 . 19840 1 179 . 1 1 16 16 THR N N 15 114.723 0.000 . 1 . . . A 16 THR N . 19840 1 180 . 1 1 17 17 GLY H H 1 8.576 0.000 . 1 . . . A 17 GLY H . 19840 1 181 . 1 1 17 17 GLY HA2 H 1 3.536 0.007 . 1 . . . A 17 GLY HA2 . 19840 1 182 . 1 1 17 17 GLY HA3 H 1 4.392 0.009 . 1 . . . A 17 GLY HA3 . 19840 1 183 . 1 1 17 17 GLY CA C 13 45.095 0.000 . 1 . . . A 17 GLY CA . 19840 1 184 . 1 1 17 17 GLY N N 15 111.166 0.000 . 1 . . . A 17 GLY N . 19840 1 185 . 1 1 18 18 CYS H H 1 8.622 0.000 . 1 . . . A 18 CYS H . 19840 1 186 . 1 1 18 18 CYS HA H 1 4.930 0.012 . 1 . . . A 18 CYS HA . 19840 1 187 . 1 1 18 18 CYS HB2 H 1 2.897 0.006 . 2 . . . A 18 CYS HB2 . 19840 1 188 . 1 1 18 18 CYS HB3 H 1 2.909 0.007 . 2 . . . A 18 CYS HB3 . 19840 1 189 . 1 1 18 18 CYS CA C 13 53.999 0.000 . 1 . . . A 18 CYS CA . 19840 1 190 . 1 1 18 18 CYS CB C 13 39.899 0.000 . 1 . . . A 18 CYS CB . 19840 1 191 . 1 1 18 18 CYS N N 15 121.493 0.000 . 1 . . . A 18 CYS N . 19840 1 192 . 1 1 19 19 VAL H H 1 9.414 0.001 . 1 . . . A 19 VAL H . 19840 1 193 . 1 1 19 19 VAL HA H 1 4.019 0.005 . 1 . . . A 19 VAL HA . 19840 1 194 . 1 1 19 19 VAL HB H 1 1.834 0.007 . 1 . . . A 19 VAL HB . 19840 1 195 . 1 1 19 19 VAL HG11 H 1 0.858 0.011 . 2 . . . A 19 VAL HG11 . 19840 1 196 . 1 1 19 19 VAL HG12 H 1 0.858 0.011 . 2 . . . A 19 VAL HG12 . 19840 1 197 . 1 1 19 19 VAL HG13 H 1 0.858 0.011 . 2 . . . A 19 VAL HG13 . 19840 1 198 . 1 1 19 19 VAL HG21 H 1 0.864 0.005 . 2 . . . A 19 VAL HG21 . 19840 1 199 . 1 1 19 19 VAL HG22 H 1 0.864 0.005 . 2 . . . A 19 VAL HG22 . 19840 1 200 . 1 1 19 19 VAL HG23 H 1 0.864 0.005 . 2 . . . A 19 VAL HG23 . 19840 1 201 . 1 1 19 19 VAL CA C 13 59.537 0.000 . 1 . . . A 19 VAL CA . 19840 1 202 . 1 1 19 19 VAL CB C 13 33.825 0.000 . 1 . . . A 19 VAL CB . 19840 1 203 . 1 1 19 19 VAL CG1 C 13 21.776 0.000 . 2 . . . A 19 VAL CG1 . 19840 1 204 . 1 1 19 19 VAL CG2 C 13 21.325 0.000 . 2 . . . A 19 VAL CG2 . 19840 1 205 . 1 1 19 19 VAL N N 15 131.185 0.000 . 1 . . . A 19 VAL N . 19840 1 206 . 1 1 20 20 PRO HA H 1 4.012 0.007 . 1 . . . A 20 PRO HA . 19840 1 207 . 1 1 20 20 PRO HB2 H 1 1.640 0.006 . 2 . . . A 20 PRO HB2 . 19840 1 208 . 1 1 20 20 PRO HB3 H 1 2.257 0.005 . 2 . . . A 20 PRO HB3 . 19840 1 209 . 1 1 20 20 PRO HG2 H 1 1.961 0.003 . 2 . . . A 20 PRO HG2 . 19840 1 210 . 1 1 20 20 PRO HG3 H 1 2.183 0.005 . 2 . . . A 20 PRO HG3 . 19840 1 211 . 1 1 20 20 PRO HD2 H 1 3.916 0.004 . 2 . . . A 20 PRO HD2 . 19840 1 212 . 1 1 20 20 PRO HD3 H 1 3.375 0.004 . 2 . . . A 20 PRO HD3 . 19840 1 213 . 1 1 20 20 PRO CA C 13 62.492 0.000 . 1 . . . A 20 PRO CA . 19840 1 214 . 1 1 20 20 PRO CB C 13 31.931 0.000 . 1 . . . A 20 PRO CB . 19840 1 215 . 1 1 20 20 PRO CG C 13 27.989 0.000 . 1 . . . A 20 PRO CG . 19840 1 216 . 1 1 20 20 PRO CD C 13 51.287 0.000 . 1 . . . A 20 PRO CD . 19840 1 217 . 1 1 21 21 ALA H H 1 8.147 0.000 . 1 . . . A 21 ALA H . 19840 1 218 . 1 1 21 21 ALA HA H 1 3.907 0.009 . 1 . . . A 21 ALA HA . 19840 1 219 . 1 1 21 21 ALA HB1 H 1 1.391 0.006 . 1 . . . A 21 ALA HB1 . 19840 1 220 . 1 1 21 21 ALA HB2 H 1 1.391 0.006 . 1 . . . A 21 ALA HB2 . 19840 1 221 . 1 1 21 21 ALA HB3 H 1 1.391 0.006 . 1 . . . A 21 ALA HB3 . 19840 1 222 . 1 1 21 21 ALA CA C 13 53.558 0.000 . 1 . . . A 21 ALA CA . 19840 1 223 . 1 1 21 21 ALA CB C 13 17.717 0.000 . 1 . . . A 21 ALA CB . 19840 1 224 . 1 1 21 21 ALA N N 15 127.518 0.000 . 1 . . . A 21 ALA N . 19840 1 225 . 1 1 22 22 GLY H H 1 7.292 0.003 . 1 . . . A 22 GLY H . 19840 1 226 . 1 1 22 22 GLY HA2 H 1 3.758 0.007 . 2 . . . A 22 GLY HA2 . 19840 1 227 . 1 1 22 22 GLY HA3 H 1 4.170 0.008 . 2 . . . A 22 GLY HA3 . 19840 1 228 . 1 1 22 22 GLY CA C 13 46.038 0.000 . 1 . . . A 22 GLY CA . 19840 1 229 . 1 1 22 22 GLY N N 15 114.819 0.000 . 1 . . . A 22 GLY N . 19840 1 230 . 1 1 23 23 GLY H H 1 8.204 0.001 . 1 . . . A 23 GLY H . 19840 1 231 . 1 1 23 23 GLY HA2 H 1 3.523 0.008 . 2 . . . A 23 GLY HA2 . 19840 1 232 . 1 1 23 23 GLY HA3 H 1 4.590 0.012 . 2 . . . A 23 GLY HA3 . 19840 1 233 . 1 1 23 23 GLY CA C 13 44.366 0.000 . 1 . . . A 23 GLY CA . 19840 1 234 . 1 1 23 23 GLY N N 15 111.300 0.000 . 1 . . . A 23 GLY N . 19840 1 235 . 1 1 24 24 GLU H H 1 8.131 0.000 . 1 . . . A 24 GLU H . 19840 1 236 . 1 1 24 24 GLU HA H 1 5.594 0.008 . 1 . . . A 24 GLU HA . 19840 1 237 . 1 1 24 24 GLU HB2 H 1 1.882 0.006 . 2 . . . A 24 GLU HB2 . 19840 1 238 . 1 1 24 24 GLU HB3 H 1 1.637 0.001 . 2 . . . A 24 GLU HB3 . 19840 1 239 . 1 1 24 24 GLU HG2 H 1 1.885 0.005 . 2 . . . A 24 GLU HG2 . 19840 1 240 . 1 1 24 24 GLU HG3 H 1 1.647 0.002 . 2 . . . A 24 GLU HG3 . 19840 1 241 . 1 1 24 24 GLU CA C 13 53.749 0.000 . 1 . . . A 24 GLU CA . 19840 1 242 . 1 1 24 24 GLU CB C 13 35.193 0.000 . 1 . . . A 24 GLU CB . 19840 1 243 . 1 1 24 24 GLU CG C 13 34.000 0.000 . 1 . . . A 24 GLU CG . 19840 1 244 . 1 1 24 24 GLU N N 15 116.771 0.000 . 1 . . . A 24 GLU N . 19840 1 245 . 1 1 25 25 LEU H H 1 8.899 0.003 . 1 . . . A 25 LEU H . 19840 1 246 . 1 1 25 25 LEU HA H 1 4.465 0.005 . 1 . . . A 25 LEU HA . 19840 1 247 . 1 1 25 25 LEU HB2 H 1 1.438 0.002 . 2 . . . A 25 LEU HB2 . 19840 1 248 . 1 1 25 25 LEU HB3 H 1 1.683 0.001 . 2 . . . A 25 LEU HB3 . 19840 1 249 . 1 1 25 25 LEU HG H 1 1.475 0.003 . 1 . . . A 25 LEU HG . 19840 1 250 . 1 1 25 25 LEU HD11 H 1 1.083 0.007 . 2 . . . A 25 LEU HD11 . 19840 1 251 . 1 1 25 25 LEU HD12 H 1 1.083 0.007 . 2 . . . A 25 LEU HD12 . 19840 1 252 . 1 1 25 25 LEU HD13 H 1 1.083 0.007 . 2 . . . A 25 LEU HD13 . 19840 1 253 . 1 1 25 25 LEU HD21 H 1 0.783 0.019 . 2 . . . A 25 LEU HD21 . 19840 1 254 . 1 1 25 25 LEU HD22 H 1 0.783 0.019 . 2 . . . A 25 LEU HD22 . 19840 1 255 . 1 1 25 25 LEU HD23 H 1 0.783 0.019 . 2 . . . A 25 LEU HD23 . 19840 1 256 . 1 1 25 25 LEU CA C 13 54.586 0.000 . 1 . . . A 25 LEU CA . 19840 1 257 . 1 1 25 25 LEU CB C 13 49.054 0.000 . 1 . . . A 25 LEU CB . 19840 1 258 . 1 1 25 25 LEU CG C 13 26.828 0.000 . 1 . . . A 25 LEU CG . 19840 1 259 . 1 1 25 25 LEU CD1 C 13 22.929 0.000 . 2 . . . A 25 LEU CD1 . 19840 1 260 . 1 1 25 25 LEU CD2 C 13 27.178 0.000 . 2 . . . A 25 LEU CD2 . 19840 1 261 . 1 1 25 25 LEU N N 15 121.029 0.000 . 1 . . . A 25 LEU N . 19840 1 262 . 1 1 26 26 ARG H H 1 8.604 0.000 . 1 . . . A 26 ARG H . 19840 1 263 . 1 1 26 26 ARG HA H 1 4.864 0.008 . 1 . . . A 26 ARG HA . 19840 1 264 . 1 1 26 26 ARG HB2 H 1 1.521 0.006 . 2 . . . A 26 ARG HB2 . 19840 1 265 . 1 1 26 26 ARG HB3 H 1 1.708 0.005 . 2 . . . A 26 ARG HB3 . 19840 1 266 . 1 1 26 26 ARG HG2 H 1 0.566 0.007 . 2 . . . A 26 ARG HG2 . 19840 1 267 . 1 1 26 26 ARG HG3 H 1 0.851 0.007 . 2 . . . A 26 ARG HG3 . 19840 1 268 . 1 1 26 26 ARG HD2 H 1 2.905 0.004 . 2 . . . A 26 ARG HD2 . 19840 1 269 . 1 1 26 26 ARG HD3 H 1 3.059 0.004 . 2 . . . A 26 ARG HD3 . 19840 1 270 . 1 1 26 26 ARG CA C 13 55.359 0.000 . 1 . . . A 26 ARG CA . 19840 1 271 . 1 1 26 26 ARG CB C 13 29.623 0.000 . 1 . . . A 26 ARG CB . 19840 1 272 . 1 1 26 26 ARG CG C 13 27.135 0.000 . 1 . . . A 26 ARG CG . 19840 1 273 . 1 1 26 26 ARG CD C 13 42.613 0.000 . 1 . . . A 26 ARG CD . 19840 1 274 . 1 1 26 26 ARG N N 15 128.131 0.000 . 1 . . . A 26 ARG N . 19840 1 275 . 1 1 27 27 ILE H H 1 9.029 0.001 . 1 . . . A 27 ILE H . 19840 1 276 . 1 1 27 27 ILE HA H 1 4.202 0.008 . 1 . . . A 27 ILE HA . 19840 1 277 . 1 1 27 27 ILE HB H 1 1.534 0.007 . 1 . . . A 27 ILE HB . 19840 1 278 . 1 1 27 27 ILE HG12 H 1 1.607 0.004 . 2 . . . A 27 ILE HG12 . 19840 1 279 . 1 1 27 27 ILE HG13 H 1 0.830 0.008 . 2 . . . A 27 ILE HG13 . 19840 1 280 . 1 1 27 27 ILE HG21 H 1 0.723 0.001 . 1 . . . A 27 ILE HG21 . 19840 1 281 . 1 1 27 27 ILE HG22 H 1 0.723 0.001 . 1 . . . A 27 ILE HG22 . 19840 1 282 . 1 1 27 27 ILE HG23 H 1 0.723 0.001 . 1 . . . A 27 ILE HG23 . 19840 1 283 . 1 1 27 27 ILE HD11 H 1 0.698 0.003 . 1 . . . A 27 ILE HD11 . 19840 1 284 . 1 1 27 27 ILE HD12 H 1 0.698 0.003 . 1 . . . A 27 ILE HD12 . 19840 1 285 . 1 1 27 27 ILE HD13 H 1 0.698 0.003 . 1 . . . A 27 ILE HD13 . 19840 1 286 . 1 1 27 27 ILE CA C 13 60.765 0.000 . 1 . . . A 27 ILE CA . 19840 1 287 . 1 1 27 27 ILE CB C 13 40.383 0.000 . 1 . . . A 27 ILE CB . 19840 1 288 . 1 1 27 27 ILE CG1 C 13 27.639 0.000 . 1 . . . A 27 ILE CG1 . 19840 1 289 . 1 1 27 27 ILE CG2 C 13 17.233 0.000 . 1 . . . A 27 ILE CG2 . 19840 1 290 . 1 1 27 27 ILE CD1 C 13 13.718 0.000 . 1 . . . A 27 ILE CD1 . 19840 1 291 . 1 1 27 27 ILE N N 15 129.246 0.000 . 1 . . . A 27 ILE N . 19840 1 292 . 1 1 28 28 PHE H H 1 8.885 0.000 . 1 . . . A 28 PHE H . 19840 1 293 . 1 1 28 28 PHE HA H 1 3.968 0.007 . 1 . . . A 28 PHE HA . 19840 1 294 . 1 1 28 28 PHE HB2 H 1 2.926 0.011 . 2 . . . A 28 PHE HB2 . 19840 1 295 . 1 1 28 28 PHE HB3 H 1 3.106 0.007 . 2 . . . A 28 PHE HB3 . 19840 1 296 . 1 1 28 28 PHE HD1 H 1 7.243 0.004 . 3 . . . A 28 PHE HD1 . 19840 1 297 . 1 1 28 28 PHE HD2 H 1 7.243 0.004 . 3 . . . A 28 PHE HD2 . 19840 1 298 . 1 1 28 28 PHE HE1 H 1 6.950 0.000 . 3 . . . A 28 PHE HE1 . 19840 1 299 . 1 1 28 28 PHE HE2 H 1 6.950 0.000 . 3 . . . A 28 PHE HE2 . 19840 1 300 . 1 1 28 28 PHE HZ H 1 6.756 0.000 . 1 . . . A 28 PHE HZ . 19840 1 301 . 1 1 28 28 PHE CA C 13 58.921 0.000 . 1 . . . A 28 PHE CA . 19840 1 302 . 1 1 28 28 PHE CB C 13 39.444 0.000 . 1 . . . A 28 PHE CB . 19840 1 303 . 1 1 28 28 PHE CD1 C 13 131.380 0.000 . 1 . . . A 28 PHE CD1 . 19840 1 304 . 1 1 28 28 PHE CE1 C 13 130.480 0.000 . 1 . . . A 28 PHE CE1 . 19840 1 305 . 1 1 28 28 PHE CZ C 13 129.110 0.000 . 1 . . . A 28 PHE CZ . 19840 1 306 . 1 1 28 28 PHE N N 15 127.383 0.000 . 1 . . . A 28 PHE N . 19840 1 307 . 1 1 29 29 VAL H H 1 8.396 0.003 . 1 . . . A 29 VAL H . 19840 1 308 . 1 1 29 29 VAL HA H 1 3.887 0.006 . 1 . . . A 29 VAL HA . 19840 1 309 . 1 1 29 29 VAL HG11 H 1 0.744 0.006 . 2 . . . A 29 VAL HG11 . 19840 1 310 . 1 1 29 29 VAL HG12 H 1 0.744 0.006 . 2 . . . A 29 VAL HG12 . 19840 1 311 . 1 1 29 29 VAL HG13 H 1 0.744 0.006 . 2 . . . A 29 VAL HG13 . 19840 1 312 . 1 1 29 29 VAL HG21 H 1 0.540 0.002 . 2 . . . A 29 VAL HG21 . 19840 1 313 . 1 1 29 29 VAL HG22 H 1 0.540 0.002 . 2 . . . A 29 VAL HG22 . 19840 1 314 . 1 1 29 29 VAL HG23 H 1 0.540 0.002 . 2 . . . A 29 VAL HG23 . 19840 1 315 . 1 1 29 29 VAL CA C 13 61.099 0.000 . 1 . . . A 29 VAL CA . 19840 1 316 . 1 1 29 29 VAL CB C 13 30.194 0.000 . 1 . . . A 29 VAL CB . 19840 1 317 . 1 1 29 29 VAL CG1 C 13 22.401 0.000 . 2 . . . A 29 VAL CG1 . 19840 1 318 . 1 1 29 29 VAL CG2 C 13 20.588 0.000 . 2 . . . A 29 VAL CG2 . 19840 1 319 . 1 1 29 29 VAL N N 15 124.164 0.000 . 1 . . . A 29 VAL N . 19840 1 320 . 1 1 30 30 GLY H H 1 8.376 0.000 . 1 . . . A 30 GLY H . 19840 1 321 . 1 1 30 30 GLY HA2 H 1 3.800 0.006 . 2 . . . A 30 GLY HA2 . 19840 1 322 . 1 1 30 30 GLY HA3 H 1 4.025 0.007 . 2 . . . A 30 GLY HA3 . 19840 1 323 . 1 1 30 30 GLY CA C 13 46.252 0.000 . 1 . . . A 30 GLY CA . 19840 1 324 . 1 1 30 30 GLY N N 15 113.336 0.000 . 1 . . . A 30 GLY N . 19840 1 325 . 1 1 31 31 SER H H 1 8.290 0.000 . 1 . . . A 31 SER H . 19840 1 326 . 1 1 32 32 SER H H 1 8.344 0.002 . 1 . . . A 32 SER H . 19840 1 327 . 1 1 32 32 SER HA H 1 4.572 0.003 . 1 . . . A 32 SER HA . 19840 1 328 . 1 1 32 32 SER HB2 H 1 3.980 0.005 . 2 . . . A 32 SER HB2 . 19840 1 329 . 1 1 32 32 SER HB3 H 1 4.148 0.009 . 2 . . . A 32 SER HB3 . 19840 1 330 . 1 1 32 32 SER CA C 13 59.632 0.000 . 1 . . . A 32 SER CA . 19840 1 331 . 1 1 32 32 SER CB C 13 64.882 0.000 . 1 . . . A 32 SER CB . 19840 1 332 . 1 1 32 32 SER N N 15 114.602 0.000 . 1 . . . A 32 SER N . 19840 1 333 . 1 1 33 33 HIS H H 1 7.586 0.003 . 1 . . . A 33 HIS H . 19840 1 334 . 1 1 33 33 HIS HA H 1 4.881 0.004 . 1 . . . A 33 HIS HA . 19840 1 335 . 1 1 33 33 HIS HB2 H 1 3.098 0.006 . 2 . . . A 33 HIS HB2 . 19840 1 336 . 1 1 33 33 HIS HB3 H 1 3.353 0.007 . 2 . . . A 33 HIS HB3 . 19840 1 337 . 1 1 33 33 HIS CA C 13 55.139 0.000 . 1 . . . A 33 HIS CA . 19840 1 338 . 1 1 33 33 HIS CB C 13 29.454 0.000 . 1 . . . A 33 HIS CB . 19840 1 339 . 1 1 33 33 HIS N N 15 114.790 0.000 . 1 . . . A 33 HIS N . 19840 1 340 . 1 1 34 34 SER H H 1 8.169 0.000 . 1 . . . A 34 SER H . 19840 1 341 . 1 1 34 34 SER HA H 1 4.651 0.009 . 1 . . . A 34 SER HA . 19840 1 342 . 1 1 34 34 SER HB2 H 1 2.637 0.010 . 2 . . . A 34 SER HB2 . 19840 1 343 . 1 1 34 34 SER HB3 H 1 2.910 0.006 . 2 . . . A 34 SER HB3 . 19840 1 344 . 1 1 34 34 SER CA C 13 56.296 0.000 . 1 . . . A 34 SER CA . 19840 1 345 . 1 1 34 34 SER CB C 13 66.406 0.000 . 1 . . . A 34 SER CB . 19840 1 346 . 1 1 34 34 SER N N 15 112.452 0.000 . 1 . . . A 34 SER N . 19840 1 347 . 1 1 35 35 TYR H H 1 8.493 0.000 . 1 . . . A 35 TYR H . 19840 1 348 . 1 1 35 35 TYR HA H 1 5.047 0.012 . 1 . . . A 35 TYR HA . 19840 1 349 . 1 1 35 35 TYR HB2 H 1 2.245 0.007 . 2 . . . A 35 TYR HB2 . 19840 1 350 . 1 1 35 35 TYR HB3 H 1 2.711 0.006 . 2 . . . A 35 TYR HB3 . 19840 1 351 . 1 1 35 35 TYR HD1 H 1 6.741 0.004 . 3 . . . A 35 TYR HD1 . 19840 1 352 . 1 1 35 35 TYR HD2 H 1 6.741 0.004 . 3 . . . A 35 TYR HD2 . 19840 1 353 . 1 1 35 35 TYR HE1 H 1 7.111 0.004 . 3 . . . A 35 TYR HE1 . 19840 1 354 . 1 1 35 35 TYR HE2 H 1 7.111 0.004 . 3 . . . A 35 TYR HE2 . 19840 1 355 . 1 1 35 35 TYR CA C 13 55.601 0.000 . 1 . . . A 35 TYR CA . 19840 1 356 . 1 1 35 35 TYR CB C 13 43.070 0.000 . 1 . . . A 35 TYR CB . 19840 1 357 . 1 1 35 35 TYR CD1 C 13 132.540 0.000 . 1 . . . A 35 TYR CD1 . 19840 1 358 . 1 1 35 35 TYR CE1 C 13 117.810 0.000 . 1 . . . A 35 TYR CE1 . 19840 1 359 . 1 1 35 35 TYR N N 15 116.118 0.000 . 1 . . . A 35 TYR N . 19840 1 360 . 1 1 36 36 LEU H H 1 8.476 0.000 . 1 . . . A 36 LEU H . 19840 1 361 . 1 1 36 36 LEU HA H 1 4.565 0.005 . 1 . . . A 36 LEU HA . 19840 1 362 . 1 1 36 36 LEU HB2 H 1 2.044 0.008 . 2 . . . A 36 LEU HB2 . 19840 1 363 . 1 1 36 36 LEU HB3 H 1 1.070 0.007 . 2 . . . A 36 LEU HB3 . 19840 1 364 . 1 1 36 36 LEU HG H 1 1.201 0.006 . 1 . . . A 36 LEU HG . 19840 1 365 . 1 1 36 36 LEU HD11 H 1 0.773 0.006 . 2 . . . A 36 LEU HD11 . 19840 1 366 . 1 1 36 36 LEU HD12 H 1 0.773 0.006 . 2 . . . A 36 LEU HD12 . 19840 1 367 . 1 1 36 36 LEU HD13 H 1 0.773 0.006 . 2 . . . A 36 LEU HD13 . 19840 1 368 . 1 1 36 36 LEU HD21 H 1 0.651 0.005 . 2 . . . A 36 LEU HD21 . 19840 1 369 . 1 1 36 36 LEU HD22 H 1 0.651 0.005 . 2 . . . A 36 LEU HD22 . 19840 1 370 . 1 1 36 36 LEU HD23 H 1 0.651 0.005 . 2 . . . A 36 LEU HD23 . 19840 1 371 . 1 1 36 36 LEU CA C 13 53.796 0.000 . 1 . . . A 36 LEU CA . 19840 1 372 . 1 1 36 36 LEU CB C 13 41.810 0.000 . 1 . . . A 36 LEU CB . 19840 1 373 . 1 1 36 36 LEU CG C 13 26.994 0.000 . 1 . . . A 36 LEU CG . 19840 1 374 . 1 1 36 36 LEU CD1 C 13 25.384 0.000 . 2 . . . A 36 LEU CD1 . 19840 1 375 . 1 1 36 36 LEU CD2 C 13 23.145 0.000 . 2 . . . A 36 LEU CD2 . 19840 1 376 . 1 1 36 36 LEU N N 15 125.430 0.000 . 1 . . . A 36 LEU N . 19840 1 377 . 1 1 37 37 ILE H H 1 8.512 0.003 . 1 . . . A 37 ILE H . 19840 1 378 . 1 1 37 37 ILE HA H 1 4.607 0.006 . 1 . . . A 37 ILE HA . 19840 1 379 . 1 1 37 37 ILE HB H 1 1.999 0.005 . 1 . . . A 37 ILE HB . 19840 1 380 . 1 1 37 37 ILE HG12 H 1 1.472 0.004 . 2 . . . A 37 ILE HG12 . 19840 1 381 . 1 1 37 37 ILE HG13 H 1 1.191 0.007 . 2 . . . A 37 ILE HG13 . 19840 1 382 . 1 1 37 37 ILE HG21 H 1 0.811 0.004 . 2 . . . A 37 ILE HG21 . 19840 1 383 . 1 1 37 37 ILE HG22 H 1 0.811 0.004 . 2 . . . A 37 ILE HG22 . 19840 1 384 . 1 1 37 37 ILE HG23 H 1 0.811 0.004 . 2 . . . A 37 ILE HG23 . 19840 1 385 . 1 1 37 37 ILE HD11 H 1 0.563 0.007 . 1 . . . A 37 ILE HD11 . 19840 1 386 . 1 1 37 37 ILE HD12 H 1 0.563 0.007 . 1 . . . A 37 ILE HD12 . 19840 1 387 . 1 1 37 37 ILE HD13 H 1 0.563 0.007 . 1 . . . A 37 ILE HD13 . 19840 1 388 . 1 1 37 37 ILE CA C 13 57.337 0.000 . 1 . . . A 37 ILE CA . 19840 1 389 . 1 1 37 37 ILE CB C 13 37.601 0.000 . 1 . . . A 37 ILE CB . 19840 1 390 . 1 1 37 37 ILE CG1 C 13 26.960 0.000 . 1 . . . A 37 ILE CG1 . 19840 1 391 . 1 1 37 37 ILE CG2 C 13 19.018 0.000 . 1 . . . A 37 ILE CG2 . 19840 1 392 . 1 1 37 37 ILE CD1 C 13 10.532 0.000 . 1 . . . A 37 ILE CD1 . 19840 1 393 . 1 1 37 37 ILE N N 15 129.763 0.000 . 1 . . . A 37 ILE N . 19840 1 394 . 1 1 38 38 LYS H H 1 8.849 0.001 . 1 . . . A 38 LYS H . 19840 1 395 . 1 1 38 38 LYS HA H 1 4.958 0.005 . 1 . . . A 38 LYS HA . 19840 1 396 . 1 1 38 38 LYS HB2 H 1 1.650 0.006 . 2 . . . A 38 LYS HB2 . 19840 1 397 . 1 1 38 38 LYS HB3 H 1 1.671 0.003 . 2 . . . A 38 LYS HB3 . 19840 1 398 . 1 1 38 38 LYS HG2 H 1 1.227 0.003 . 2 . . . A 38 LYS HG2 . 19840 1 399 . 1 1 38 38 LYS HG3 H 1 1.246 0.000 . 2 . . . A 38 LYS HG3 . 19840 1 400 . 1 1 38 38 LYS HD2 H 1 1.487 0.000 . 2 . . . A 38 LYS HD2 . 19840 1 401 . 1 1 38 38 LYS HD3 H 1 1.552 0.004 . 2 . . . A 38 LYS HD3 . 19840 1 402 . 1 1 38 38 LYS HE2 H 1 2.831 0.010 . 2 . . . A 38 LYS HE2 . 19840 1 403 . 1 1 38 38 LYS HE3 H 1 2.837 0.000 . 2 . . . A 38 LYS HE3 . 19840 1 404 . 1 1 38 38 LYS CA C 13 54.054 0.000 . 1 . . . A 38 LYS CA . 19840 1 405 . 1 1 38 38 LYS CB C 13 34.807 0.000 . 1 . . . A 38 LYS CB . 19840 1 406 . 1 1 38 38 LYS CG C 13 24.678 0.000 . 1 . . . A 38 LYS CG . 19840 1 407 . 1 1 38 38 LYS CD C 13 29.231 0.000 . 1 . . . A 38 LYS CD . 19840 1 408 . 1 1 38 38 LYS CE C 13 41.870 0.000 . 1 . . . A 38 LYS CE . 19840 1 409 . 1 1 38 38 LYS N N 15 125.927 0.000 . 1 . . . A 38 LYS N . 19840 1 410 . 1 1 39 39 ALA H H 1 8.498 0.001 . 1 . . . A 39 ALA H . 19840 1 411 . 1 1 39 39 ALA HA H 1 5.671 0.008 . 1 . . . A 39 ALA HA . 19840 1 412 . 1 1 39 39 ALA HB1 H 1 1.321 0.005 . 1 . . . A 39 ALA HB1 . 19840 1 413 . 1 1 39 39 ALA HB2 H 1 1.321 0.005 . 1 . . . A 39 ALA HB2 . 19840 1 414 . 1 1 39 39 ALA HB3 H 1 1.321 0.005 . 1 . . . A 39 ALA HB3 . 19840 1 415 . 1 1 39 39 ALA CA C 13 49.202 0.000 . 1 . . . A 39 ALA CA . 19840 1 416 . 1 1 39 39 ALA CB C 13 23.170 0.000 . 1 . . . A 39 ALA CB . 19840 1 417 . 1 1 39 39 ALA N N 15 124.260 0.000 . 1 . . . A 39 ALA N . 19840 1 418 . 1 1 40 40 THR H H 1 8.996 0.000 . 1 . . . A 40 THR H . 19840 1 419 . 1 1 40 40 THR HA H 1 4.651 0.008 . 1 . . . A 40 THR HA . 19840 1 420 . 1 1 40 40 THR HB H 1 4.870 0.009 . 1 . . . A 40 THR HB . 19840 1 421 . 1 1 40 40 THR HG21 H 1 1.349 0.009 . 1 . . . A 40 THR HG21 . 19840 1 422 . 1 1 40 40 THR HG22 H 1 1.349 0.009 . 1 . . . A 40 THR HG22 . 19840 1 423 . 1 1 40 40 THR HG23 H 1 1.349 0.009 . 1 . . . A 40 THR HG23 . 19840 1 424 . 1 1 40 40 THR CA C 13 60.482 0.000 . 1 . . . A 40 THR CA . 19840 1 425 . 1 1 40 40 THR CB C 13 71.335 0.000 . 1 . . . A 40 THR CB . 19840 1 426 . 1 1 40 40 THR CG2 C 13 21.850 0.000 . 1 . . . A 40 THR CG2 . 19840 1 427 . 1 1 40 40 THR N N 15 112.492 0.000 . 1 . . . A 40 THR N . 19840 1 428 . 1 1 41 41 SER H H 1 8.288 0.000 . 1 . . . A 41 SER H . 19840 1 429 . 1 1 41 41 SER HB2 H 1 3.881 0.000 . 2 . . . A 41 SER HB2 . 19840 1 430 . 1 1 42 42 SER H H 1 7.629 0.004 . 1 . . . A 42 SER H . 19840 1 431 . 1 1 42 42 SER HA H 1 4.636 0.008 . 1 . . . A 42 SER HA . 19840 1 432 . 1 1 42 42 SER HB2 H 1 3.979 0.008 . 2 . . . A 42 SER HB2 . 19840 1 433 . 1 1 42 42 SER HB3 H 1 3.760 0.005 . 2 . . . A 42 SER HB3 . 19840 1 434 . 1 1 42 42 SER CA C 13 57.101 0.000 . 1 . . . A 42 SER CA . 19840 1 435 . 1 1 42 42 SER CB C 13 62.842 0.000 . 1 . . . A 42 SER CB . 19840 1 436 . 1 1 42 42 SER N N 15 113.261 0.000 . 1 . . . A 42 SER N . 19840 1 437 . 1 1 43 43 CYS H H 1 8.008 0.002 . 1 . . . A 43 CYS H . 19840 1 438 . 1 1 43 43 CYS HA H 1 4.311 0.006 . 1 . . . A 43 CYS HA . 19840 1 439 . 1 1 43 43 CYS HB2 H 1 3.149 0.011 . 2 . . . A 43 CYS HB2 . 19840 1 440 . 1 1 43 43 CYS HB3 H 1 3.695 0.007 . 2 . . . A 43 CYS HB3 . 19840 1 441 . 1 1 43 43 CYS CA C 13 54.093 0.000 . 1 . . . A 43 CYS CA . 19840 1 442 . 1 1 43 43 CYS CB C 13 32.030 0.000 . 1 . . . A 43 CYS CB . 19840 1 443 . 1 1 43 43 CYS N N 15 111.527 0.000 . 1 . . . A 43 CYS N . 19840 1 444 . 1 1 44 44 GLY H H 1 8.222 0.001 . 1 . . . A 44 GLY H . 19840 1 445 . 1 1 44 44 GLY HA2 H 1 4.186 0.010 . 2 . . . A 44 GLY HA2 . 19840 1 446 . 1 1 44 44 GLY HA3 H 1 3.494 0.011 . 2 . . . A 44 GLY HA3 . 19840 1 447 . 1 1 44 44 GLY CA C 13 45.585 0.000 . 1 . . . A 44 GLY CA . 19840 1 448 . 1 1 44 44 GLY N N 15 107.262 0.000 . 1 . . . A 44 GLY N . 19840 1 449 . 1 1 45 45 LEU H H 1 8.684 0.000 . 1 . . . A 45 LEU H . 19840 1 450 . 1 1 45 45 LEU HA H 1 5.586 0.006 . 1 . . . A 45 LEU HA . 19840 1 451 . 1 1 45 45 LEU HB2 H 1 1.036 0.005 . 2 . . . A 45 LEU HB2 . 19840 1 452 . 1 1 45 45 LEU HB3 H 1 1.785 0.002 . 2 . . . A 45 LEU HB3 . 19840 1 453 . 1 1 45 45 LEU HG H 1 1.855 0.006 . 1 . . . A 45 LEU HG . 19840 1 454 . 1 1 45 45 LEU HD11 H 1 0.853 0.005 . 2 . . . A 45 LEU HD11 . 19840 1 455 . 1 1 45 45 LEU HD12 H 1 0.853 0.005 . 2 . . . A 45 LEU HD12 . 19840 1 456 . 1 1 45 45 LEU HD13 H 1 0.853 0.005 . 2 . . . A 45 LEU HD13 . 19840 1 457 . 1 1 45 45 LEU HD21 H 1 0.598 0.009 . 2 . . . A 45 LEU HD21 . 19840 1 458 . 1 1 45 45 LEU HD22 H 1 0.598 0.009 . 2 . . . A 45 LEU HD22 . 19840 1 459 . 1 1 45 45 LEU HD23 H 1 0.598 0.009 . 2 . . . A 45 LEU HD23 . 19840 1 460 . 1 1 45 45 LEU CA C 13 53.741 0.000 . 1 . . . A 45 LEU CA . 19840 1 461 . 1 1 45 45 LEU CB C 13 44.311 0.000 . 1 . . . A 45 LEU CB . 19840 1 462 . 1 1 45 45 LEU CG C 13 26.608 0.000 . 1 . . . A 45 LEU CG . 19840 1 463 . 1 1 45 45 LEU CD1 C 13 26.215 0.000 . 2 . . . A 45 LEU CD1 . 19840 1 464 . 1 1 45 45 LEU CD2 C 13 22.900 0.000 . 2 . . . A 45 LEU CD2 . 19840 1 465 . 1 1 45 45 LEU N N 15 127.185 0.000 . 1 . . . A 45 LEU N . 19840 1 466 . 1 1 46 46 SER H H 1 8.856 0.000 . 1 . . . A 46 SER H . 19840 1 467 . 1 1 46 46 SER HA H 1 4.595 0.008 . 1 . . . A 46 SER HA . 19840 1 468 . 1 1 46 46 SER HB2 H 1 3.856 0.006 . 2 . . . A 46 SER HB2 . 19840 1 469 . 1 1 46 46 SER HB3 H 1 3.839 0.010 . 2 . . . A 46 SER HB3 . 19840 1 470 . 1 1 46 46 SER CA C 13 57.466 0.000 . 1 . . . A 46 SER CA . 19840 1 471 . 1 1 46 46 SER CB C 13 65.844 0.000 . 1 . . . A 46 SER CB . 19840 1 472 . 1 1 46 46 SER N N 15 114.241 0.000 . 1 . . . A 46 SER N . 19840 1 473 . 1 1 47 47 LEU H H 1 8.482 0.000 . 1 . . . A 47 LEU H . 19840 1 474 . 1 1 47 47 LEU HA H 1 4.756 0.006 . 1 . . . A 47 LEU HA . 19840 1 475 . 1 1 47 47 LEU HB2 H 1 1.211 0.007 . 2 . . . A 47 LEU HB2 . 19840 1 476 . 1 1 47 47 LEU HB3 H 1 1.388 0.007 . 2 . . . A 47 LEU HB3 . 19840 1 477 . 1 1 47 47 LEU HG H 1 0.992 0.006 . 1 . . . A 47 LEU HG . 19840 1 478 . 1 1 47 47 LEU HD11 H 1 -0.109 0.007 . 2 . . . A 47 LEU HD11 . 19840 1 479 . 1 1 47 47 LEU HD12 H 1 -0.109 0.007 . 2 . . . A 47 LEU HD12 . 19840 1 480 . 1 1 47 47 LEU HD13 H 1 -0.109 0.007 . 2 . . . A 47 LEU HD13 . 19840 1 481 . 1 1 47 47 LEU HD21 H 1 -0.079 0.005 . 2 . . . A 47 LEU HD21 . 19840 1 482 . 1 1 47 47 LEU HD22 H 1 -0.079 0.005 . 2 . . . A 47 LEU HD22 . 19840 1 483 . 1 1 47 47 LEU HD23 H 1 -0.079 0.005 . 2 . . . A 47 LEU HD23 . 19840 1 484 . 1 1 47 47 LEU CA C 13 53.725 0.000 . 1 . . . A 47 LEU CA . 19840 1 485 . 1 1 47 47 LEU CB C 13 43.078 0.000 . 1 . . . A 47 LEU CB . 19840 1 486 . 1 1 47 47 LEU CG C 13 26.811 0.000 . 1 . . . A 47 LEU CG . 19840 1 487 . 1 1 47 47 LEU CD1 C 13 24.202 0.000 . 2 . . . A 47 LEU CD1 . 19840 1 488 . 1 1 47 47 LEU CD2 C 13 24.717 0.000 . 2 . . . A 47 LEU CD2 . 19840 1 489 . 1 1 47 47 LEU N N 15 120.302 0.000 . 1 . . . A 47 LEU N . 19840 1 490 . 1 1 48 48 THR H H 1 8.472 0.003 . 1 . . . A 48 THR H . 19840 1 491 . 1 1 48 48 THR HA H 1 4.211 0.004 . 1 . . . A 48 THR HA . 19840 1 492 . 1 1 48 48 THR HB H 1 3.859 0.002 . 1 . . . A 48 THR HB . 19840 1 493 . 1 1 48 48 THR HG21 H 1 1.119 0.010 . 1 . . . A 48 THR HG21 . 19840 1 494 . 1 1 48 48 THR HG22 H 1 1.119 0.010 . 1 . . . A 48 THR HG22 . 19840 1 495 . 1 1 48 48 THR HG23 H 1 1.119 0.010 . 1 . . . A 48 THR HG23 . 19840 1 496 . 1 1 48 48 THR CA C 13 63.095 0.000 . 1 . . . A 48 THR CA . 19840 1 497 . 1 1 48 48 THR CB C 13 69.170 0.000 . 1 . . . A 48 THR CB . 19840 1 498 . 1 1 48 48 THR CG2 C 13 21.440 0.000 . 1 . . . A 48 THR CG2 . 19840 1 499 . 1 1 48 48 THR N N 15 119.533 0.000 . 1 . . . A 48 THR N . 19840 1 500 . 1 1 49 49 ASN H H 1 8.967 0.000 . 1 . . . A 49 ASN H . 19840 1 501 . 1 1 49 49 ASN HA H 1 4.511 0.010 . 1 . . . A 49 ASN HA . 19840 1 502 . 1 1 49 49 ASN HB2 H 1 2.859 0.004 . 2 . . . A 49 ASN HB2 . 19840 1 503 . 1 1 49 49 ASN HB3 H 1 2.937 0.004 . 2 . . . A 49 ASN HB3 . 19840 1 504 . 1 1 49 49 ASN CA C 13 53.577 0.000 . 1 . . . A 49 ASN CA . 19840 1 505 . 1 1 49 49 ASN CB C 13 37.381 0.000 . 1 . . . A 49 ASN CB . 19840 1 506 . 1 1 49 49 ASN N N 15 120.348 0.000 . 1 . . . A 49 ASN N . 19840 1 507 . 1 1 50 50 GLN H H 1 7.207 0.000 . 1 . . . A 50 GLN H . 19840 1 508 . 1 1 50 50 GLN HA H 1 4.672 0.004 . 1 . . . A 50 GLN HA . 19840 1 509 . 1 1 50 50 GLN HB2 H 1 2.440 0.008 . 2 . . . A 50 GLN HB2 . 19840 1 510 . 1 1 50 50 GLN HB3 H 1 2.220 0.003 . 2 . . . A 50 GLN HB3 . 19840 1 511 . 1 1 50 50 GLN HG2 H 1 2.460 0.000 . 2 . . . A 50 GLN HG2 . 19840 1 512 . 1 1 50 50 GLN HG3 H 1 1.865 0.006 . 2 . . . A 50 GLN HG3 . 19840 1 513 . 1 1 50 50 GLN CA C 13 54.515 0.000 . 1 . . . A 50 GLN CA . 19840 1 514 . 1 1 50 50 GLN CB C 13 34.947 0.000 . 1 . . . A 50 GLN CB . 19840 1 515 . 1 1 50 50 GLN CG C 13 34.992 0.000 . 1 . . . A 50 GLN CG . 19840 1 516 . 1 1 50 50 GLN N N 15 114.907 0.000 . 1 . . . A 50 GLN N . 19840 1 517 . 1 1 51 51 VAL H H 1 7.575 0.000 . 1 . . . A 51 VAL H . 19840 1 518 . 1 1 51 51 VAL HA H 1 4.430 0.002 . 1 . . . A 51 VAL HA . 19840 1 519 . 1 1 51 51 VAL HB H 1 2.191 0.006 . 1 . . . A 51 VAL HB . 19840 1 520 . 1 1 51 51 VAL HG11 H 1 0.904 0.008 . 2 . . . A 51 VAL HG11 . 19840 1 521 . 1 1 51 51 VAL HG12 H 1 0.904 0.008 . 2 . . . A 51 VAL HG12 . 19840 1 522 . 1 1 51 51 VAL HG13 H 1 0.904 0.008 . 2 . . . A 51 VAL HG13 . 19840 1 523 . 1 1 51 51 VAL HG21 H 1 0.764 0.007 . 2 . . . A 51 VAL HG21 . 19840 1 524 . 1 1 51 51 VAL HG22 H 1 0.764 0.007 . 2 . . . A 51 VAL HG22 . 19840 1 525 . 1 1 51 51 VAL HG23 H 1 0.764 0.007 . 2 . . . A 51 VAL HG23 . 19840 1 526 . 1 1 51 51 VAL CA C 13 59.441 0.000 . 1 . . . A 51 VAL CA . 19840 1 527 . 1 1 51 51 VAL CB C 13 34.108 0.000 . 1 . . . A 51 VAL CB . 19840 1 528 . 1 1 51 51 VAL CG1 C 13 21.293 0.000 . 2 . . . A 51 VAL CG1 . 19840 1 529 . 1 1 51 51 VAL CG2 C 13 18.338 0.000 . 2 . . . A 51 VAL CG2 . 19840 1 530 . 1 1 51 51 VAL N N 15 112.350 0.000 . 1 . . . A 51 VAL N . 19840 1 531 . 1 1 52 52 PHE H H 1 8.221 0.000 . 1 . . . A 52 PHE H . 19840 1 532 . 1 1 52 52 PHE HA H 1 4.422 0.007 . 1 . . . A 52 PHE HA . 19840 1 533 . 1 1 52 52 PHE HB2 H 1 2.653 0.006 . 2 . . . A 52 PHE HB2 . 19840 1 534 . 1 1 52 52 PHE HB3 H 1 2.933 0.003 . 2 . . . A 52 PHE HB3 . 19840 1 535 . 1 1 52 52 PHE HD1 H 1 6.967 0.002 . 3 . . . A 52 PHE HD1 . 19840 1 536 . 1 1 52 52 PHE HD2 H 1 6.967 0.002 . 3 . . . A 52 PHE HD2 . 19840 1 537 . 1 1 52 52 PHE HE1 H 1 6.690 0.000 . 3 . . . A 52 PHE HE1 . 19840 1 538 . 1 1 52 52 PHE HE2 H 1 6.690 0.000 . 3 . . . A 52 PHE HE2 . 19840 1 539 . 1 1 52 52 PHE HZ H 1 6.746 0.000 . 1 . . . A 52 PHE HZ . 19840 1 540 . 1 1 52 52 PHE CA C 13 60.310 0.000 . 1 . . . A 52 PHE CA . 19840 1 541 . 1 1 52 52 PHE CB C 13 40.650 0.000 . 1 . . . A 52 PHE CB . 19840 1 542 . 1 1 52 52 PHE CD1 C 13 131.380 0.000 . 3 . . . A 52 PHE CD1 . 19840 1 543 . 1 1 52 52 PHE CE1 C 13 130.480 0.000 . 3 . . . A 52 PHE CE1 . 19840 1 544 . 1 1 52 52 PHE CZ C 13 129.110 0.000 . 1 . . . A 52 PHE CZ . 19840 1 545 . 1 1 52 52 PHE N N 15 119.853 0.000 . 1 . . . A 52 PHE N . 19840 1 546 . 1 1 53 53 ILE H H 1 8.436 0.000 . 1 . . . A 53 ILE H . 19840 1 547 . 1 1 53 53 ILE HA H 1 4.688 0.005 . 1 . . . A 53 ILE HA . 19840 1 548 . 1 1 53 53 ILE HB H 1 1.678 0.005 . 1 . . . A 53 ILE HB . 19840 1 549 . 1 1 53 53 ILE HG12 H 1 0.955 0.004 . 2 . . . A 53 ILE HG12 . 19840 1 550 . 1 1 53 53 ILE HG13 H 1 0.943 0.007 . 2 . . . A 53 ILE HG13 . 19840 1 551 . 1 1 53 53 ILE HG21 H 1 0.860 0.004 . 1 . . . A 53 ILE HG21 . 19840 1 552 . 1 1 53 53 ILE HG22 H 1 0.860 0.004 . 1 . . . A 53 ILE HG22 . 19840 1 553 . 1 1 53 53 ILE HG23 H 1 0.860 0.004 . 1 . . . A 53 ILE HG23 . 19840 1 554 . 1 1 53 53 ILE HD11 H 1 0.159 0.006 . 1 . . . A 53 ILE HD11 . 19840 1 555 . 1 1 53 53 ILE HD12 H 1 0.159 0.006 . 1 . . . A 53 ILE HD12 . 19840 1 556 . 1 1 53 53 ILE HD13 H 1 0.159 0.006 . 1 . . . A 53 ILE HD13 . 19840 1 557 . 1 1 53 53 ILE CA C 13 59.582 0.000 . 1 . . . A 53 ILE CA . 19840 1 558 . 1 1 53 53 ILE CB C 13 41.131 0.000 . 1 . . . A 53 ILE CB . 19840 1 559 . 1 1 53 53 ILE CG1 C 13 25.388 0.000 . 1 . . . A 53 ILE CG1 . 19840 1 560 . 1 1 53 53 ILE CG2 C 13 17.909 0.000 . 1 . . . A 53 ILE CG2 . 19840 1 561 . 1 1 53 53 ILE CD1 C 13 13.027 0.000 . 1 . . . A 53 ILE CD1 . 19840 1 562 . 1 1 53 53 ILE N N 15 116.505 0.000 . 1 . . . A 53 ILE N . 19840 1 563 . 1 1 54 54 ASN H H 1 8.889 0.000 . 1 . . . A 54 ASN H . 19840 1 564 . 1 1 54 54 ASN HA H 1 4.351 0.005 . 1 . . . A 54 ASN HA . 19840 1 565 . 1 1 54 54 ASN HB2 H 1 3.063 0.005 . 2 . . . A 54 ASN HB2 . 19840 1 566 . 1 1 54 54 ASN HB3 H 1 3.089 0.003 . 2 . . . A 54 ASN HB3 . 19840 1 567 . 1 1 54 54 ASN CA C 13 54.129 0.000 . 1 . . . A 54 ASN CA . 19840 1 568 . 1 1 54 54 ASN CB C 13 37.453 0.000 . 1 . . . A 54 ASN CB . 19840 1 569 . 1 1 54 54 ASN N N 15 113.329 0.000 . 1 . . . A 54 ASN N . 19840 1 570 . 1 1 55 55 GLY H H 1 8.911 0.000 . 1 . . . A 55 GLY H . 19840 1 571 . 1 1 55 55 GLY HA2 H 1 3.677 0.007 . 2 . . . A 55 GLY HA2 . 19840 1 572 . 1 1 55 55 GLY HA3 H 1 3.906 0.005 . 2 . . . A 55 GLY HA3 . 19840 1 573 . 1 1 55 55 GLY CA C 13 46.132 0.000 . 1 . . . A 55 GLY CA . 19840 1 574 . 1 1 55 55 GLY N N 15 107.928 0.000 . 1 . . . A 55 GLY N . 19840 1 575 . 1 1 56 56 GLU H H 1 7.646 0.001 . 1 . . . A 56 GLU H . 19840 1 576 . 1 1 56 56 GLU HA H 1 4.590 0.007 . 1 . . . A 56 GLU HA . 19840 1 577 . 1 1 56 56 GLU HB2 H 1 2.515 0.007 . 2 . . . A 56 GLU HB2 . 19840 1 578 . 1 1 56 56 GLU HB3 H 1 2.145 0.006 . 2 . . . A 56 GLU HB3 . 19840 1 579 . 1 1 56 56 GLU HG2 H 1 2.507 0.006 . 2 . . . A 56 GLU HG2 . 19840 1 580 . 1 1 56 56 GLU HG3 H 1 2.615 0.004 . 2 . . . A 56 GLU HG3 . 19840 1 581 . 1 1 56 56 GLU CA C 13 55.616 0.000 . 1 . . . A 56 GLU CA . 19840 1 582 . 1 1 56 56 GLU CB C 13 30.193 0.000 . 1 . . . A 56 GLU CB . 19840 1 583 . 1 1 56 56 GLU CG C 13 37.655 0.000 . 1 . . . A 56 GLU CG . 19840 1 584 . 1 1 56 56 GLU N N 15 119.227 0.000 . 1 . . . A 56 GLU N . 19840 1 585 . 1 1 57 57 SER H H 1 7.939 0.002 . 1 . . . A 57 SER H . 19840 1 586 . 1 1 57 57 SER HA H 1 2.577 0.006 . 1 . . . A 57 SER HA . 19840 1 587 . 1 1 57 57 SER HB2 H 1 3.402 0.004 . 2 . . . A 57 SER HB2 . 19840 1 588 . 1 1 57 57 SER HB3 H 1 3.429 0.011 . 2 . . . A 57 SER HB3 . 19840 1 589 . 1 1 57 57 SER CA C 13 57.073 0.000 . 1 . . . A 57 SER CA . 19840 1 590 . 1 1 57 57 SER CB C 13 64.367 0.000 . 1 . . . A 57 SER CB . 19840 1 591 . 1 1 57 57 SER N N 15 109.621 0.000 . 1 . . . A 57 SER N . 19840 1 592 . 1 1 58 58 VAL H H 1 7.721 0.002 . 1 . . . A 58 VAL H . 19840 1 593 . 1 1 58 58 VAL HA H 1 5.488 0.003 . 1 . . . A 58 VAL HA . 19840 1 594 . 1 1 58 58 VAL HB H 1 1.785 0.007 . 1 . . . A 58 VAL HB . 19840 1 595 . 1 1 58 58 VAL HG11 H 1 0.854 0.005 . 2 . . . A 58 VAL HG11 . 19840 1 596 . 1 1 58 58 VAL HG12 H 1 0.854 0.005 . 2 . . . A 58 VAL HG12 . 19840 1 597 . 1 1 58 58 VAL HG13 H 1 0.854 0.005 . 2 . . . A 58 VAL HG13 . 19840 1 598 . 1 1 58 58 VAL HG21 H 1 0.874 0.000 . 2 . . . A 58 VAL HG21 . 19840 1 599 . 1 1 58 58 VAL HG22 H 1 0.874 0.000 . 2 . . . A 58 VAL HG22 . 19840 1 600 . 1 1 58 58 VAL HG23 H 1 0.874 0.000 . 2 . . . A 58 VAL HG23 . 19840 1 601 . 1 1 58 58 VAL CA C 13 57.914 0.000 . 1 . . . A 58 VAL CA . 19840 1 602 . 1 1 58 58 VAL CB C 13 34.794 0.000 . 1 . . . A 58 VAL CB . 19840 1 603 . 1 1 58 58 VAL CG1 C 13 19.366 0.000 . 2 . . . A 58 VAL CG1 . 19840 1 604 . 1 1 58 58 VAL CG2 C 13 23.264 0.000 . 2 . . . A 58 VAL CG2 . 19840 1 605 . 1 1 58 58 VAL N N 15 115.887 0.000 . 1 . . . A 58 VAL N . 19840 1 606 . 1 1 59 59 GLN H H 1 9.107 0.003 . 1 . . . A 59 GLN H . 19840 1 607 . 1 1 59 59 GLN HA H 1 4.669 0.005 . 1 . . . A 59 GLN HA . 19840 1 608 . 1 1 59 59 GLN HB2 H 1 1.784 0.005 . 2 . . . A 59 GLN HB2 . 19840 1 609 . 1 1 59 59 GLN HB3 H 1 2.010 0.009 . 2 . . . A 59 GLN HB3 . 19840 1 610 . 1 1 59 59 GLN HG2 H 1 2.387 0.003 . 2 . . . A 59 GLN HG2 . 19840 1 611 . 1 1 59 59 GLN HG3 H 1 2.214 0.004 . 2 . . . A 59 GLN HG3 . 19840 1 612 . 1 1 59 59 GLN CA C 13 53.560 0.000 . 1 . . . A 59 GLN CA . 19840 1 613 . 1 1 59 59 GLN CB C 13 33.889 0.000 . 1 . . . A 59 GLN CB . 19840 1 614 . 1 1 59 59 GLN CG C 13 33.720 0.000 . 1 . . . A 59 GLN CG . 19840 1 615 . 1 1 59 59 GLN N N 15 126.845 0.000 . 1 . . . A 59 GLN N . 19840 1 616 . 1 1 60 60 SER H H 1 8.959 0.000 . 1 . . . A 60 SER H . 19840 1 617 . 1 1 60 60 SER HA H 1 4.768 0.008 . 1 . . . A 60 SER HA . 19840 1 618 . 1 1 60 60 SER HB2 H 1 4.012 0.003 . 2 . . . A 60 SER HB2 . 19840 1 619 . 1 1 60 60 SER HB3 H 1 4.073 0.004 . 2 . . . A 60 SER HB3 . 19840 1 620 . 1 1 60 60 SER CA C 13 58.438 0.000 . 1 . . . A 60 SER CA . 19840 1 621 . 1 1 60 60 SER CB C 13 63.484 0.000 . 1 . . . A 60 SER CB . 19840 1 622 . 1 1 60 60 SER N N 15 119.479 0.000 . 1 . . . A 60 SER N . 19840 1 623 . 1 1 61 61 GLY H H 1 8.287 0.003 . 1 . . . A 61 GLY H . 19840 1 624 . 1 1 61 61 GLY HA2 H 1 3.278 0.010 . 2 . . . A 61 GLY HA2 . 19840 1 625 . 1 1 61 61 GLY HA3 H 1 4.678 0.007 . 2 . . . A 61 GLY HA3 . 19840 1 626 . 1 1 61 61 GLY CA C 13 44.893 0.000 . 1 . . . A 61 GLY CA . 19840 1 627 . 1 1 61 61 GLY N N 15 113.757 0.000 . 1 . . . A 61 GLY N . 19840 1 628 . 1 1 62 62 GLY H H 1 7.868 0.003 . 1 . . . A 62 GLY H . 19840 1 629 . 1 1 62 62 GLY HA2 H 1 3.852 0.009 . 2 . . . A 62 GLY HA2 . 19840 1 630 . 1 1 62 62 GLY HA3 H 1 4.470 0.003 . 2 . . . A 62 GLY HA3 . 19840 1 631 . 1 1 62 62 GLY CA C 13 43.932 0.000 . 1 . . . A 62 GLY CA . 19840 1 632 . 1 1 62 62 GLY N N 15 108.329 0.000 . 1 . . . A 62 GLY N . 19840 1 633 . 1 1 63 63 ARG H H 1 8.730 0.000 . 1 . . . A 63 ARG H . 19840 1 634 . 1 1 63 63 ARG HA H 1 5.229 0.006 . 1 . . . A 63 ARG HA . 19840 1 635 . 1 1 63 63 ARG HB2 H 1 1.819 0.003 . 2 . . . A 63 ARG HB2 . 19840 1 636 . 1 1 63 63 ARG HB3 H 1 2.000 0.005 . 2 . . . A 63 ARG HB3 . 19840 1 637 . 1 1 63 63 ARG HG2 H 1 1.754 0.005 . 2 . . . A 63 ARG HG2 . 19840 1 638 . 1 1 63 63 ARG HG3 H 1 1.661 0.005 . 2 . . . A 63 ARG HG3 . 19840 1 639 . 1 1 63 63 ARG HD2 H 1 3.260 0.005 . 2 . . . A 63 ARG HD2 . 19840 1 640 . 1 1 63 63 ARG HD3 H 1 3.277 0.000 . 2 . . . A 63 ARG HD3 . 19840 1 641 . 1 1 63 63 ARG CA C 13 54.037 0.000 . 1 . . . A 63 ARG CA . 19840 1 642 . 1 1 63 63 ARG CB C 13 31.849 0.000 . 1 . . . A 63 ARG CB . 19840 1 643 . 1 1 63 63 ARG CG C 13 27.123 0.000 . 1 . . . A 63 ARG CG . 19840 1 644 . 1 1 63 63 ARG CD C 13 42.749 0.000 . 1 . . . A 63 ARG CD . 19840 1 645 . 1 1 63 63 ARG N N 15 122.424 0.000 . 1 . . . A 63 ARG N . 19840 1 646 . 1 1 64 64 CYS H H 1 7.798 0.005 . 1 . . . A 64 CYS H . 19840 1 647 . 1 1 64 64 CYS HA H 1 4.456 0.005 . 1 . . . A 64 CYS HA . 19840 1 648 . 1 1 64 64 CYS HB2 H 1 3.151 0.005 . 2 . . . A 64 CYS HB2 . 19840 1 649 . 1 1 64 64 CYS HB3 H 1 3.413 0.000 . 2 . . . A 64 CYS HB3 . 19840 1 650 . 1 1 64 64 CYS CA C 13 56.187 0.000 . 1 . . . A 64 CYS CA . 19840 1 651 . 1 1 64 64 CYS CB C 13 48.780 0.000 . 1 . . . A 64 CYS CB . 19840 1 652 . 1 1 64 64 CYS N N 15 123.308 0.000 . 1 . . . A 64 CYS N . 19840 1 stop_ save_