data_30513 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30513 _Entry.Title ; TCR alpha transmembrane domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-10 _Entry.Accession_date 2018-09-10 _Entry.Last_release_date 2018-12-03 _Entry.Original_release_date 2018-12-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30513 stop_ 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 K. Brazin K. N. . . 30513 2 E. Reinherz E. L. . . 30513 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'IMMUNE SYSTEM' . 30513 TCR . 30513 mechanoreceptor . 30513 transmembrane . 30513 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30513 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 151 30513 '15N chemical shifts' 45 30513 '1H chemical shifts' 181 30513 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 . . 2019-07-09 2018-09-10 update BMRB 'update entry citation' 30513 1 . . 2018-12-04 2018-09-10 original author 'original release' 30513 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MF8 . 30513 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30513 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.immuni.2018.09.007 _Citation.PubMed_ID 30389415 _Citation.Full_citation . _Citation.Title ; The T Cell Antigen Receptor alpha Transmembrane Domain Coordinates Triggering through Regulation of Bilayer Immersion and CD3 Subunit Associations. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Immunity _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 5 _Citation.Journal_ASTM IUNIEH _Citation.Journal_ISSN 1097-4180 _Citation.Journal_CSD 2048 _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 829 _Citation.Page_last 841 _Citation.Year 2018 _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 K. Brazin K. N. . . 30513 1 2 R. Mallis R. J. . . 30513 1 3 A. Boeszoermenyi A. . . . 30513 1 4 Y. Feng Y. . . . 30513 1 5 A. Yoshizawa A. . . . 30513 1 6 P. Reche P. A. . . 30513 1 7 P. Kaur P. . . . 30513 1 8 K. Bi K. . . . 30513 1 9 R. Hussey R. E. . . 30513 1 10 J. Duke-Cohan J. S. . . 30513 1 11 L. Song L. . . . 30513 1 12 G. Wagner G. . . . 30513 1 13 H. Arthanari H. . . . 30513 1 14 M. Lang M. J. . . 30513 1 15 E. Reinherz E. L. . . 30513 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30513 _Assembly.ID 1 _Assembly.Name 'T-cell receptor alpha chain C region' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30513 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30513 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DATLTEKSFETDMNLNFQNL SVMGLRILLLKVAGFNLLMT LRLWSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'Transmembrane domain, residues 93-138' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5250.164 _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 . ASP . 30513 1 2 . ALA . 30513 1 3 . THR . 30513 1 4 . LEU . 30513 1 5 . THR . 30513 1 6 . GLU . 30513 1 7 . LYS . 30513 1 8 . SER . 30513 1 9 . PHE . 30513 1 10 . GLU . 30513 1 11 . THR . 30513 1 12 . ASP . 30513 1 13 . MET . 30513 1 14 . ASN . 30513 1 15 . LEU . 30513 1 16 . ASN . 30513 1 17 . PHE . 30513 1 18 . GLN . 30513 1 19 . ASN . 30513 1 20 . LEU . 30513 1 21 . SER . 30513 1 22 . VAL . 30513 1 23 . MET . 30513 1 24 . GLY . 30513 1 25 . LEU . 30513 1 26 . ARG . 30513 1 27 . ILE . 30513 1 28 . LEU . 30513 1 29 . LEU . 30513 1 30 . LEU . 30513 1 31 . LYS . 30513 1 32 . VAL . 30513 1 33 . ALA . 30513 1 34 . GLY . 30513 1 35 . PHE . 30513 1 36 . ASN . 30513 1 37 . LEU . 30513 1 38 . LEU . 30513 1 39 . MET . 30513 1 40 . THR . 30513 1 41 . LEU . 30513 1 42 . ARG . 30513 1 43 . LEU . 30513 1 44 . TRP . 30513 1 45 . SER . 30513 1 46 . SER . 30513 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 . ASP 1 1 30513 1 . ALA 2 2 30513 1 . THR 3 3 30513 1 . LEU 4 4 30513 1 . THR 5 5 30513 1 . GLU 6 6 30513 1 . LYS 7 7 30513 1 . SER 8 8 30513 1 . PHE 9 9 30513 1 . GLU 10 10 30513 1 . THR 11 11 30513 1 . ASP 12 12 30513 1 . MET 13 13 30513 1 . ASN 14 14 30513 1 . LEU 15 15 30513 1 . ASN 16 16 30513 1 . PHE 17 17 30513 1 . GLN 18 18 30513 1 . ASN 19 19 30513 1 . LEU 20 20 30513 1 . SER 21 21 30513 1 . VAL 22 22 30513 1 . MET 23 23 30513 1 . GLY 24 24 30513 1 . LEU 25 25 30513 1 . ARG 26 26 30513 1 . ILE 27 27 30513 1 . LEU 28 28 30513 1 . LEU 29 29 30513 1 . LEU 30 30 30513 1 . LYS 31 31 30513 1 . VAL 32 32 30513 1 . ALA 33 33 30513 1 . GLY 34 34 30513 1 . PHE 35 35 30513 1 . ASN 36 36 30513 1 . LEU 37 37 30513 1 . LEU 38 38 30513 1 . MET 39 39 30513 1 . THR 40 40 30513 1 . LEU 41 41 30513 1 . ARG 42 42 30513 1 . LEU 43 43 30513 1 . TRP 44 44 30513 1 . SER 45 45 30513 1 . SER 46 46 30513 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 30513 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . Tcra . 30513 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 30513 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30513 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30513 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2 mM U-15N; U-2H; Ile, Leu, Val selective labeling TCRa, 90% H2O/10% D2O' _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 TCRa_NOE '[U-15N; U-2H; Ile, Leu, Val selective labeling]' . . 1 $entity_1 . . 2 . . mM . . . . 30513 1 2 Tris 'natural abundance' . . . . . . 30 . . mM . . . . 30513 1 3 '16:0 Lyso PG' 'natural abundance' . . . . . . 100 . . mM . . . . 30513 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30513 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] TCRa, 90% H2O/10% D2O' _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 TCRa_backbone '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30513 2 2 Tris 'natural abundance' . . . . . . 30 . . mM . . . . 30513 2 3 '16:0 Lyso PG' 'natural abundance' . . . . . . 100 . . mM . . . . 30513 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30513 _Sample.ID 3 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.5 mM [U-99% 15N] TCRa, 90% H2O/10% D2O' _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 TCRa_HSQC '[U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30513 3 2 Tris 'natural abundance' . . . . . . 30 . . mM . . . . 30513 3 3 '16:0 Lyso PG' 'natural abundance' . . . . . . 100 . . mM . . . . 30513 3 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 30513 _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' 30 . mM 30513 1 pH 7.0 . pH 30513 1 pressure 1 . atm 30513 1 temperature 310 . K 30513 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30513 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30513 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30513 1 'structure calculation' 30513 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30513 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30513 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30513 2 'peak picking' 30513 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30513 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30513 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _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 30513 _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 NMR_spectrometer_1 Bruker Avance . 750 . . . 30513 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 30513 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 30513 _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 . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30513 1 2 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30513 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30513 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30513 1 5 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30513 1 6 '3D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30513 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30513 _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 water protons . . . . ppm 4.78 internal indirect 0.25 . . . . . 30513 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30513 1 N 15 water protons . . . . ppm 4.78 internal indirect . . . . . . 30513 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30513 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30513 1 2 '3D HNCA' . . . 30513 1 3 '3D HNCACB' . . . 30513 1 4 '3D HNCO' . . . 30513 1 5 '3D HN(CO)CA' . . . 30513 1 6 '3D NOESY' . . . 30513 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 8.352 0.020 . 1 . . . . A 2 ALA H . 30513 1 2 . 1 1 2 2 ALA HA H 1 4.331 0.020 . 1 . . . . A 2 ALA HA . 30513 1 3 . 1 1 2 2 ALA HB1 H 1 1.379 0.020 . 1 . . . . A 2 ALA HB1 . 30513 1 4 . 1 1 2 2 ALA HB2 H 1 1.379 0.020 . 1 . . . . A 2 ALA HB2 . 30513 1 5 . 1 1 2 2 ALA HB3 H 1 1.379 0.020 . 1 . . . . A 2 ALA HB3 . 30513 1 6 . 1 1 2 2 ALA C C 13 178.039 0.3 . 1 . . . . A 2 ALA C . 30513 1 7 . 1 1 2 2 ALA CA C 13 52.274 0.3 . 1 . . . . A 2 ALA CA . 30513 1 8 . 1 1 2 2 ALA CB C 13 18.698 0.3 . 1 . . . . A 2 ALA CB . 30513 1 9 . 1 1 2 2 ALA N N 15 124.553 0.3 . 1 . . . . A 2 ALA N . 30513 1 10 . 1 1 3 3 THR H H 1 8.162 0.020 . 1 . . . . A 3 THR H . 30513 1 11 . 1 1 3 3 THR HB H 1 4.204 0.020 . 1 . . . . A 3 THR HB . 30513 1 12 . 1 1 3 3 THR HG21 H 1 1.192 0.020 . 1 . . . . A 3 THR HG21 . 30513 1 13 . 1 1 3 3 THR HG22 H 1 1.192 0.020 . 1 . . . . A 3 THR HG22 . 30513 1 14 . 1 1 3 3 THR HG23 H 1 1.192 0.020 . 1 . . . . A 3 THR HG23 . 30513 1 15 . 1 1 3 3 THR C C 13 174.757 0.3 . 1 . . . . A 3 THR C . 30513 1 16 . 1 1 3 3 THR CA C 13 61.774 0.3 . 1 . . . . A 3 THR CA . 30513 1 17 . 1 1 3 3 THR CB C 13 69.206 0.3 . 1 . . . . A 3 THR CB . 30513 1 18 . 1 1 3 3 THR CG2 C 13 21.170 0.3 . 1 . . . . A 3 THR CG2 . 30513 1 19 . 1 1 3 3 THR N N 15 113.098 0.3 . 1 . . . . A 3 THR N . 30513 1 20 . 1 1 4 4 LEU H H 1 8.127 0.020 . 1 . . . . A 4 LEU H . 30513 1 21 . 1 1 4 4 LEU HA H 1 4.373 0.020 . 1 . . . . A 4 LEU HA . 30513 1 22 . 1 1 4 4 LEU HD11 H 1 0.900 0.020 . 1 . . . . A 4 LEU HD11 . 30513 1 23 . 1 1 4 4 LEU HD12 H 1 0.900 0.020 . 1 . . . . A 4 LEU HD12 . 30513 1 24 . 1 1 4 4 LEU HD13 H 1 0.900 0.020 . 1 . . . . A 4 LEU HD13 . 30513 1 25 . 1 1 4 4 LEU HD21 H 1 0.900 0.020 . 1 . . . . A 4 LEU HD21 . 30513 1 26 . 1 1 4 4 LEU HD22 H 1 0.900 0.020 . 1 . . . . A 4 LEU HD22 . 30513 1 27 . 1 1 4 4 LEU HD23 H 1 0.900 0.020 . 1 . . . . A 4 LEU HD23 . 30513 1 28 . 1 1 4 4 LEU C C 13 177.420 0.3 . 1 . . . . A 4 LEU C . 30513 1 29 . 1 1 4 4 LEU CA C 13 54.993 0.3 . 1 . . . . A 4 LEU CA . 30513 1 30 . 1 1 4 4 LEU CB C 13 41.376 0.3 . 1 . . . . A 4 LEU CB . 30513 1 31 . 1 1 4 4 LEU CG C 13 26.616 0.3 . 1 . . . . A 4 LEU CG . 30513 1 32 . 1 1 4 4 LEU CD1 C 13 23.054 0.3 . 1 . . . . A 4 LEU CD1 . 30513 1 33 . 1 1 4 4 LEU N N 15 123.955 0.3 . 1 . . . . A 4 LEU N . 30513 1 34 . 1 1 5 5 THR H H 1 8.010 0.020 . 1 . . . . A 5 THR H . 30513 1 35 . 1 1 5 5 THR HA H 1 4.215 0.020 . 1 . . . . A 5 THR HA . 30513 1 36 . 1 1 5 5 THR HG21 H 1 1.178 0.020 . 1 . . . . A 5 THR HG21 . 30513 1 37 . 1 1 5 5 THR HG22 H 1 1.178 0.020 . 1 . . . . A 5 THR HG22 . 30513 1 38 . 1 1 5 5 THR HG23 H 1 1.178 0.020 . 1 . . . . A 5 THR HG23 . 30513 1 39 . 1 1 5 5 THR C C 13 174.569 0.3 . 1 . . . . A 5 THR C . 30513 1 40 . 1 1 5 5 THR CA C 13 61.429 0.3 . 1 . . . . A 5 THR CA . 30513 1 41 . 1 1 5 5 THR CB C 13 69.316 0.3 . 1 . . . . A 5 THR CB . 30513 1 42 . 1 1 5 5 THR CG2 C 13 21.120 0.3 . 1 . . . . A 5 THR CG2 . 30513 1 43 . 1 1 5 5 THR N N 15 114.277 0.3 . 1 . . . . A 5 THR N . 30513 1 44 . 1 1 6 6 GLU H H 1 8.287 0.020 . 1 . . . . A 6 GLU H . 30513 1 45 . 1 1 6 6 GLU C C 13 176.319 0.3 . 1 . . . . A 6 GLU C . 30513 1 46 . 1 1 6 6 GLU CA C 13 56.132 0.3 . 1 . . . . A 6 GLU CA . 30513 1 47 . 1 1 6 6 GLU CB C 13 29.551 0.3 . 1 . . . . A 6 GLU CB . 30513 1 48 . 1 1 6 6 GLU N N 15 123.049 0.3 . 1 . . . . A 6 GLU N . 30513 1 49 . 1 1 7 7 LYS H H 1 8.215 0.020 . 1 . . . . A 7 LYS H . 30513 1 50 . 1 1 7 7 LYS HA H 1 4.268 0.020 . 1 . . . . A 7 LYS HA . 30513 1 51 . 1 1 7 7 LYS HB2 H 1 1.727 0.020 . 1 . . . . A 7 LYS HB2 . 30513 1 52 . 1 1 7 7 LYS HB3 H 1 1.727 0.020 . 1 . . . . A 7 LYS HB3 . 30513 1 53 . 1 1 7 7 LYS HG2 H 1 1.368 0.020 . 1 . . . . A 7 LYS HG2 . 30513 1 54 . 1 1 7 7 LYS HG3 H 1 1.368 0.020 . 1 . . . . A 7 LYS HG3 . 30513 1 55 . 1 1 7 7 LYS HD2 H 1 1.642 0.020 . 1 . . . . A 7 LYS HD2 . 30513 1 56 . 1 1 7 7 LYS HD3 H 1 1.642 0.020 . 1 . . . . A 7 LYS HD3 . 30513 1 57 . 1 1 7 7 LYS HE2 H 1 2.939 0.020 . 1 . . . . A 7 LYS HE2 . 30513 1 58 . 1 1 7 7 LYS HE3 H 1 2.939 0.020 . 1 . . . . A 7 LYS HE3 . 30513 1 59 . 1 1 7 7 LYS CA C 13 55.650 0.3 . 1 . . . . A 7 LYS CA . 30513 1 60 . 1 1 7 7 LYS CB C 13 32.136 0.3 . 1 . . . . A 7 LYS CB . 30513 1 61 . 1 1 7 7 LYS CG C 13 24.718 0.3 . 1 . . . . A 7 LYS CG . 30513 1 62 . 1 1 7 7 LYS CD C 13 29.031 0.3 . 1 . . . . A 7 LYS CD . 30513 1 63 . 1 1 7 7 LYS CE C 13 42.249 0.3 . 1 . . . . A 7 LYS CE . 30513 1 64 . 1 1 7 7 LYS N N 15 122.065 0.3 . 1 . . . . A 7 LYS N . 30513 1 65 . 1 1 8 8 SER H H 1 8.202 0.020 . 1 . . . . A 8 SER H . 30513 1 66 . 1 1 8 8 SER HA H 1 4.373 0.020 . 1 . . . . A 8 SER HA . 30513 1 67 . 1 1 8 8 SER HB2 H 1 3.772 0.020 . 1 . . . . A 8 SER HB2 . 30513 1 68 . 1 1 8 8 SER HB3 H 1 3.772 0.020 . 1 . . . . A 8 SER HB3 . 30513 1 69 . 1 1 8 8 SER C C 13 174.162 0.3 . 1 . . . . A 8 SER C . 30513 1 70 . 1 1 8 8 SER CA C 13 57.790 0.3 . 1 . . . . A 8 SER CA . 30513 1 71 . 1 1 8 8 SER CB C 13 63.321 0.3 . 1 . . . . A 8 SER CB . 30513 1 72 . 1 1 8 8 SER N N 15 116.911 0.3 . 1 . . . . A 8 SER N . 30513 1 73 . 1 1 9 9 PHE H H 1 8.152 0.020 . 1 . . . . A 9 PHE H . 30513 1 74 . 1 1 9 9 PHE C C 13 175.575 0.3 . 1 . . . . A 9 PHE C . 30513 1 75 . 1 1 9 9 PHE CA C 13 57.251 0.3 . 1 . . . . A 9 PHE CA . 30513 1 76 . 1 1 9 9 PHE CB C 13 38.791 0.3 . 1 . . . . A 9 PHE CB . 30513 1 77 . 1 1 9 9 PHE N N 15 121.378 0.3 . 1 . . . . A 9 PHE N . 30513 1 78 . 1 1 10 10 GLU H H 1 8.258 0.020 . 1 . . . . A 10 GLU H . 30513 1 79 . 1 1 10 10 GLU HA H 1 4.331 0.020 . 1 . . . . A 10 GLU HA . 30513 1 80 . 1 1 10 10 GLU C C 13 176.403 0.3 . 1 . . . . A 10 GLU C . 30513 1 81 . 1 1 10 10 GLU CA C 13 56.139 0.3 . 1 . . . . A 10 GLU CA . 30513 1 82 . 1 1 10 10 GLU CB C 13 29.716 0.3 . 1 . . . . A 10 GLU CB . 30513 1 83 . 1 1 10 10 GLU CG C 13 35.451 0.3 . 1 . . . . A 10 GLU CG . 30513 1 84 . 1 1 10 10 GLU N N 15 121.678 0.3 . 1 . . . . A 10 GLU N . 30513 1 85 . 1 1 11 11 THR H H 1 8.051 0.020 . 1 . . . . A 11 THR H . 30513 1 86 . 1 1 11 11 THR HA H 1 4.299 0.020 . 1 . . . . A 11 THR HA . 30513 1 87 . 1 1 11 11 THR HB H 1 4.236 0.020 . 1 . . . . A 11 THR HB . 30513 1 88 . 1 1 11 11 THR HG21 H 1 1.189 0.020 . 1 . . . . A 11 THR HG21 . 30513 1 89 . 1 1 11 11 THR HG22 H 1 1.189 0.020 . 1 . . . . A 11 THR HG22 . 30513 1 90 . 1 1 11 11 THR HG23 H 1 1.189 0.020 . 1 . . . . A 11 THR HG23 . 30513 1 91 . 1 1 11 11 THR C C 13 174.181 0.3 . 1 . . . . A 11 THR C . 30513 1 92 . 1 1 11 11 THR CA C 13 61.261 0.3 . 1 . . . . A 11 THR CA . 30513 1 93 . 1 1 11 11 THR CB C 13 69.426 0.3 . 1 . . . . A 11 THR CB . 30513 1 94 . 1 1 11 11 THR CG2 C 13 21.120 0.3 . 1 . . . . A 11 THR CG2 . 30513 1 95 . 1 1 11 11 THR N N 15 114.197 0.3 . 1 . . . . A 11 THR N . 30513 1 96 . 1 1 12 12 ASP H H 1 8.302 0.020 . 1 . . . . A 12 ASP H . 30513 1 97 . 1 1 12 12 ASP HA H 1 4.594 0.020 . 1 . . . . A 12 ASP HA . 30513 1 98 . 1 1 12 12 ASP HB2 H 1 2.749 0.020 . 1 . . . . A 12 ASP HB2 . 30513 1 99 . 1 1 12 12 ASP HB3 H 1 2.749 0.020 . 2 . . . . A 12 ASP HB3 . 30513 1 100 . 1 1 12 12 ASP C C 13 176.131 0.3 . 1 . . . . A 12 ASP C . 30513 1 101 . 1 1 12 12 ASP CA C 13 54.065 0.3 . 1 . . . . A 12 ASP CA . 30513 1 102 . 1 1 12 12 ASP CB C 13 40.716 0.3 . 1 . . . . A 12 ASP CB . 30513 1 103 . 1 1 12 12 ASP N N 15 122.425 0.3 . 1 . . . . A 12 ASP N . 30513 1 104 . 1 1 13 13 MET H H 1 8.380 0.020 . 1 . . . . A 13 MET H . 30513 1 105 . 1 1 13 13 MET HA H 1 4.489 0.020 . 1 . . . . A 13 MET HA . 30513 1 106 . 1 1 13 13 MET HB2 H 1 2.328 0.020 . 1 . . . . A 13 MET HB2 . 30513 1 107 . 1 1 13 13 MET HB3 H 1 2.328 0.020 . 2 . . . . A 13 MET HB3 . 30513 1 108 . 1 1 13 13 MET HG2 H 1 3.266 0.020 . 1 . . . . A 13 MET HG2 . 30513 1 109 . 1 1 13 13 MET HG3 H 1 3.266 0.020 . 2 . . . . A 13 MET HG3 . 30513 1 110 . 1 1 13 13 MET C C 13 174.527 0.3 . 1 . . . . A 13 MET C . 30513 1 111 . 1 1 13 13 MET CA C 13 54.016 0.3 . 1 . . . . A 13 MET CA . 30513 1 112 . 1 1 13 13 MET CB C 13 25.756 0.3 . 1 . . . . A 13 MET CB . 30513 1 113 . 1 1 13 13 MET N N 15 119.525 0.3 . 1 . . . . A 13 MET N . 30513 1 114 . 1 1 14 14 ASN H H 1 8.422 0.020 . 1 . . . . A 14 ASN H . 30513 1 115 . 1 1 14 14 ASN C C 13 174.831 0.3 . 1 . . . . A 14 ASN C . 30513 1 116 . 1 1 14 14 ASN CA C 13 53.005 0.3 . 1 . . . . A 14 ASN CA . 30513 1 117 . 1 1 14 14 ASN CB C 13 38.681 0.3 . 1 . . . . A 14 ASN CB . 30513 1 118 . 1 1 14 14 ASN N N 15 119.707 0.3 . 1 . . . . A 14 ASN N . 30513 1 119 . 1 1 15 15 LEU H H 1 8.244 0.020 . 1 . . . . A 15 LEU H . 30513 1 120 . 1 1 15 15 LEU HD11 H 1 0.833 0.020 . 1 . . . . A 15 LEU HD11 . 30513 1 121 . 1 1 15 15 LEU HD12 H 1 0.833 0.020 . 1 . . . . A 15 LEU HD12 . 30513 1 122 . 1 1 15 15 LEU HD13 H 1 0.833 0.020 . 1 . . . . A 15 LEU HD13 . 30513 1 123 . 1 1 15 15 LEU HD21 H 1 0.833 0.020 . 1 . . . . A 15 LEU HD21 . 30513 1 124 . 1 1 15 15 LEU HD22 H 1 0.833 0.020 . 1 . . . . A 15 LEU HD22 . 30513 1 125 . 1 1 15 15 LEU HD23 H 1 0.833 0.020 . 1 . . . . A 15 LEU HD23 . 30513 1 126 . 1 1 15 15 LEU C C 13 175.837 0.3 . 1 . . . . A 15 LEU C . 30513 1 127 . 1 1 15 15 LEU CA C 13 54.444 0.3 . 1 . . . . A 15 LEU CA . 30513 1 128 . 1 1 15 15 LEU CB C 13 41.321 0.3 . 1 . . . . A 15 LEU CB . 30513 1 129 . 1 1 15 15 LEU CD1 C 13 23.255 0.3 . 1 . . . . A 15 LEU CD1 . 30513 1 130 . 1 1 15 15 LEU N N 15 122.304 0.3 . 1 . . . . A 15 LEU N . 30513 1 131 . 1 1 16 16 ASN H H 1 8.172 0.020 . 1 . . . . A 16 ASN H . 30513 1 132 . 1 1 16 16 ASN HA H 1 4.679 0.020 . 1 . . . . A 16 ASN HA . 30513 1 133 . 1 1 16 16 ASN HB2 H 1 2.834 0.020 . 1 . . . . A 16 ASN HB2 . 30513 1 134 . 1 1 16 16 ASN HB3 H 1 2.834 0.020 . 1 . . . . A 16 ASN HB3 . 30513 1 135 . 1 1 16 16 ASN C C 13 175.229 0.3 . 1 . . . . A 16 ASN C . 30513 1 136 . 1 1 16 16 ASN CA C 13 52.128 0.3 . 1 . . . . A 16 ASN CA . 30513 1 137 . 1 1 16 16 ASN CB C 13 38.736 0.3 . 1 . . . . A 16 ASN CB . 30513 1 138 . 1 1 16 16 ASN N N 15 119.790 0.3 . 1 . . . . A 16 ASN N . 30513 1 139 . 1 1 17 17 PHE H H 1 8.559 0.020 . 1 . . . . A 17 PHE H . 30513 1 140 . 1 1 17 17 PHE HB2 H 1 3.108 0.020 . 1 . . . . A 17 PHE HB2 . 30513 1 141 . 1 1 17 17 PHE HB3 H 1 3.108 0.020 . 1 . . . . A 17 PHE HB3 . 30513 1 142 . 1 1 17 17 PHE C C 13 176.686 0.3 . 1 . . . . A 17 PHE C . 30513 1 143 . 1 1 17 17 PHE CA C 13 59.306 0.3 . 1 . . . . A 17 PHE CA . 30513 1 144 . 1 1 17 17 PHE CB C 13 38.571 0.3 . 1 . . . . A 17 PHE CB . 30513 1 145 . 1 1 17 17 PHE N N 15 120.595 0.3 . 1 . . . . A 17 PHE N . 30513 1 146 . 1 1 18 18 GLN H H 1 8.487 0.020 . 1 . . . . A 18 GLN H . 30513 1 147 . 1 1 18 18 GLN C C 13 176.561 0.3 . 1 . . . . A 18 GLN C . 30513 1 148 . 1 1 18 18 GLN CA C 13 57.824 0.3 . 1 . . . . A 18 GLN CA . 30513 1 149 . 1 1 18 18 GLN CB C 13 27.736 0.3 . 1 . . . . A 18 GLN CB . 30513 1 150 . 1 1 18 18 GLN N N 15 119.472 0.3 . 1 . . . . A 18 GLN N . 30513 1 151 . 1 1 19 19 ASN H H 1 8.141 0.020 . 1 . . . . A 19 ASN H . 30513 1 152 . 1 1 19 19 ASN C C 13 176.036 0.3 . 1 . . . . A 19 ASN C . 30513 1 153 . 1 1 19 19 ASN CA C 13 53.948 0.3 . 1 . . . . A 19 ASN CA . 30513 1 154 . 1 1 19 19 ASN CB C 13 38.186 0.3 . 1 . . . . A 19 ASN CB . 30513 1 155 . 1 1 19 19 ASN N N 15 116.894 0.3 . 1 . . . . A 19 ASN N . 30513 1 156 . 1 1 20 20 LEU H H 1 8.007 0.020 . 1 . . . . A 20 LEU H . 30513 1 157 . 1 1 20 20 LEU HD11 H 1 0.877 0.020 . 1 . . . . A 20 LEU HD11 . 30513 1 158 . 1 1 20 20 LEU HD12 H 1 0.877 0.020 . 1 . . . . A 20 LEU HD12 . 30513 1 159 . 1 1 20 20 LEU HD13 H 1 0.877 0.020 . 1 . . . . A 20 LEU HD13 . 30513 1 160 . 1 1 20 20 LEU HD21 H 1 0.877 0.020 . 1 . . . . A 20 LEU HD21 . 30513 1 161 . 1 1 20 20 LEU HD22 H 1 0.877 0.020 . 1 . . . . A 20 LEU HD22 . 30513 1 162 . 1 1 20 20 LEU HD23 H 1 0.877 0.020 . 1 . . . . A 20 LEU HD23 . 30513 1 163 . 1 1 20 20 LEU C C 13 176.718 0.3 . 1 . . . . A 20 LEU C . 30513 1 164 . 1 1 20 20 LEU CA C 13 55.835 0.3 . 1 . . . . A 20 LEU CA . 30513 1 165 . 1 1 20 20 LEU CB C 13 41.321 0.3 . 1 . . . . A 20 LEU CB . 30513 1 166 . 1 1 20 20 LEU CD1 C 13 23.491 0.3 . 1 . . . . A 20 LEU CD1 . 30513 1 167 . 1 1 20 20 LEU N N 15 120.540 0.3 . 1 . . . . A 20 LEU N . 30513 1 168 . 1 1 21 21 SER H H 1 7.960 0.020 . 1 . . . . A 21 SER H . 30513 1 169 . 1 1 21 21 SER C C 13 175.124 0.3 . 1 . . . . A 21 SER C . 30513 1 170 . 1 1 21 21 SER CA C 13 61.368 0.3 . 1 . . . . A 21 SER CA . 30513 1 171 . 1 1 21 21 SER CB C 13 69.316 0.3 . 1 . . . . A 21 SER CB . 30513 1 172 . 1 1 21 21 SER N N 15 114.758 0.3 . 1 . . . . A 21 SER N . 30513 1 173 . 1 1 22 22 VAL H H 1 8.404 0.020 . 1 . . . . A 22 VAL H . 30513 1 174 . 1 1 22 22 VAL HG11 H 1 1.103 0.020 . 1 . . . . A 22 VAL HG11 . 30513 1 175 . 1 1 22 22 VAL HG12 H 1 1.103 0.020 . 1 . . . . A 22 VAL HG12 . 30513 1 176 . 1 1 22 22 VAL HG13 H 1 1.103 0.020 . 1 . . . . A 22 VAL HG13 . 30513 1 177 . 1 1 22 22 VAL C C 13 177.737 0.3 . 1 . . . . A 22 VAL C . 30513 1 178 . 1 1 22 22 VAL CA C 13 65.675 0.3 . 1 . . . . A 22 VAL CA . 30513 1 179 . 1 1 22 22 VAL CB C 13 30.706 0.3 . 1 . . . . A 22 VAL CB . 30513 1 180 . 1 1 22 22 VAL CG1 C 13 21.965 0.3 . 1 . . . . A 22 VAL CG1 . 30513 1 181 . 1 1 22 22 VAL N N 15 121.680 0.3 . 1 . . . . A 22 VAL N . 30513 1 182 . 1 1 23 23 MET H H 1 8.379 0.020 . 1 . . . . A 23 MET H . 30513 1 183 . 1 1 23 23 MET C C 13 177.976 0.3 . 1 . . . . A 23 MET C . 30513 1 184 . 1 1 23 23 MET CA C 13 57.891 0.3 . 1 . . . . A 23 MET CA . 30513 1 185 . 1 1 23 23 MET CB C 13 25.096 0.3 . 1 . . . . A 23 MET CB . 30513 1 186 . 1 1 23 23 MET N N 15 118.373 0.3 . 1 . . . . A 23 MET N . 30513 1 187 . 1 1 24 24 GLY H H 1 8.457 0.020 . 1 . . . . A 24 GLY H . 30513 1 188 . 1 1 24 24 GLY C C 13 175.355 0.3 . 1 . . . . A 24 GLY C . 30513 1 189 . 1 1 24 24 GLY CA C 13 46.766 0.3 . 1 . . . . A 24 GLY CA . 30513 1 190 . 1 1 24 24 GLY N N 15 107.215 0.3 . 1 . . . . A 24 GLY N . 30513 1 191 . 1 1 25 25 LEU H H 1 8.152 0.020 . 1 . . . . A 25 LEU H . 30513 1 192 . 1 1 25 25 LEU HD11 H 1 0.926 0.020 . 1 . . . . A 25 LEU HD11 . 30513 1 193 . 1 1 25 25 LEU HD12 H 1 0.926 0.020 . 1 . . . . A 25 LEU HD12 . 30513 1 194 . 1 1 25 25 LEU HD13 H 1 0.926 0.020 . 1 . . . . A 25 LEU HD13 . 30513 1 195 . 1 1 25 25 LEU HD21 H 1 0.926 0.020 . 1 . . . . A 25 LEU HD21 . 30513 1 196 . 1 1 25 25 LEU HD22 H 1 0.926 0.020 . 1 . . . . A 25 LEU HD22 . 30513 1 197 . 1 1 25 25 LEU HD23 H 1 0.926 0.020 . 1 . . . . A 25 LEU HD23 . 30513 1 198 . 1 1 25 25 LEU CD1 C 13 23.780 0.3 . 1 . . . . A 25 LEU CD1 . 30513 1 199 . 1 1 25 25 LEU N N 15 121.620 0.3 . 1 . . . . A 25 LEU N . 30513 1 200 . 1 1 26 26 ARG H H 1 8.136 0.020 . 1 . . . . A 26 ARG H . 30513 1 201 . 1 1 26 26 ARG C C 13 178.144 0.3 . 1 . . . . A 26 ARG C . 30513 1 202 . 1 1 26 26 ARG CA C 13 59.643 0.3 . 1 . . . . A 26 ARG CA . 30513 1 203 . 1 1 26 26 ARG CB C 13 29.166 0.3 . 1 . . . . A 26 ARG CB . 30513 1 204 . 1 1 26 26 ARG N N 15 117.907 0.3 . 1 . . . . A 26 ARG N . 30513 1 205 . 1 1 27 27 ILE H H 1 7.717 0.020 . 1 . . . . A 27 ILE H . 30513 1 206 . 1 1 27 27 ILE HD11 H 1 0.876 0.020 . 1 . . . . A 27 ILE HD11 . 30513 1 207 . 1 1 27 27 ILE HD12 H 1 0.876 0.020 . 1 . . . . A 27 ILE HD12 . 30513 1 208 . 1 1 27 27 ILE HD13 H 1 0.876 0.020 . 1 . . . . A 27 ILE HD13 . 30513 1 209 . 1 1 27 27 ILE C C 13 178.259 0.3 . 1 . . . . A 27 ILE C . 30513 1 210 . 1 1 27 27 ILE CA C 13 63.990 0.3 . 1 . . . . A 27 ILE CA . 30513 1 211 . 1 1 27 27 ILE CB C 13 36.811 0.3 . 1 . . . . A 27 ILE CB . 30513 1 212 . 1 1 27 27 ILE CD1 C 13 12.382 0.3 . 1 . . . . A 27 ILE CD1 . 30513 1 213 . 1 1 27 27 ILE N N 15 117.666 0.3 . 1 . . . . A 27 ILE N . 30513 1 214 . 1 1 28 28 LEU H H 1 7.876 0.020 . 1 . . . . A 28 LEU H . 30513 1 215 . 1 1 28 28 LEU HD11 H 1 0.891 0.020 . 1 . . . . A 28 LEU HD11 . 30513 1 216 . 1 1 28 28 LEU HD12 H 1 0.891 0.020 . 1 . . . . A 28 LEU HD12 . 30513 1 217 . 1 1 28 28 LEU HD13 H 1 0.891 0.020 . 1 . . . . A 28 LEU HD13 . 30513 1 218 . 1 1 28 28 LEU HD21 H 1 0.891 0.020 . 1 . . . . A 28 LEU HD21 . 30513 1 219 . 1 1 28 28 LEU HD22 H 1 0.891 0.020 . 1 . . . . A 28 LEU HD22 . 30513 1 220 . 1 1 28 28 LEU HD23 H 1 0.891 0.020 . 1 . . . . A 28 LEU HD23 . 30513 1 221 . 1 1 28 28 LEU C C 13 178.511 0.3 . 1 . . . . A 28 LEU C . 30513 1 222 . 1 1 28 28 LEU CA C 13 57.889 0.3 . 1 . . . . A 28 LEU CA . 30513 1 223 . 1 1 28 28 LEU CB C 13 40.936 0.3 . 1 . . . . A 28 LEU CB . 30513 1 224 . 1 1 28 28 LEU CD1 C 13 23.951 0.3 . 1 . . . . A 28 LEU CD1 . 30513 1 225 . 1 1 28 28 LEU N N 15 120.206 0.3 . 1 . . . . A 28 LEU N . 30513 1 226 . 1 1 29 29 LEU H H 1 8.331 0.020 . 1 . . . . A 29 LEU H . 30513 1 227 . 1 1 29 29 LEU HD11 H 1 0.872 0.020 . 1 . . . . A 29 LEU HD11 . 30513 1 228 . 1 1 29 29 LEU HD12 H 1 0.872 0.020 . 1 . . . . A 29 LEU HD12 . 30513 1 229 . 1 1 29 29 LEU HD13 H 1 0.872 0.020 . 1 . . . . A 29 LEU HD13 . 30513 1 230 . 1 1 29 29 LEU HD21 H 1 0.872 0.020 . 1 . . . . A 29 LEU HD21 . 30513 1 231 . 1 1 29 29 LEU HD22 H 1 0.872 0.020 . 1 . . . . A 29 LEU HD22 . 30513 1 232 . 1 1 29 29 LEU HD23 H 1 0.872 0.020 . 1 . . . . A 29 LEU HD23 . 30513 1 233 . 1 1 29 29 LEU C C 13 178.909 0.3 . 1 . . . . A 29 LEU C . 30513 1 234 . 1 1 29 29 LEU CA C 13 57.441 0.3 . 1 . . . . A 29 LEU CA . 30513 1 235 . 1 1 29 29 LEU CB C 13 40.441 0.3 . 1 . . . . A 29 LEU CB . 30513 1 236 . 1 1 29 29 LEU CD1 C 13 22.778 0.3 . 1 . . . . A 29 LEU CD1 . 30513 1 237 . 1 1 29 29 LEU N N 15 117.546 0.3 . 1 . . . . A 29 LEU N . 30513 1 238 . 1 1 30 30 LEU H H 1 7.886 0.020 . 1 . . . . A 30 LEU H . 30513 1 239 . 1 1 30 30 LEU HA H 1 4.542 0.020 . 1 . . . . A 30 LEU HA . 30513 1 240 . 1 1 30 30 LEU HD11 H 1 0.882 0.020 . 1 . . . . A 30 LEU HD11 . 30513 1 241 . 1 1 30 30 LEU HD12 H 1 0.882 0.020 . 1 . . . . A 30 LEU HD12 . 30513 1 242 . 1 1 30 30 LEU HD13 H 1 0.882 0.020 . 1 . . . . A 30 LEU HD13 . 30513 1 243 . 1 1 30 30 LEU HD21 H 1 0.882 0.020 . 1 . . . . A 30 LEU HD21 . 30513 1 244 . 1 1 30 30 LEU HD22 H 1 0.882 0.020 . 1 . . . . A 30 LEU HD22 . 30513 1 245 . 1 1 30 30 LEU HD23 H 1 0.882 0.020 . 1 . . . . A 30 LEU HD23 . 30513 1 246 . 1 1 30 30 LEU C C 13 179.895 0.3 . 1 . . . . A 30 LEU C . 30513 1 247 . 1 1 30 30 LEU CA C 13 57.082 0.3 . 1 . . . . A 30 LEU CA . 30513 1 248 . 1 1 30 30 LEU CB C 13 40.661 0.3 . 1 . . . . A 30 LEU CB . 30513 1 249 . 1 1 30 30 LEU CD1 C 13 22.652 0.3 . 1 . . . . A 30 LEU CD1 . 30513 1 250 . 1 1 30 30 LEU N N 15 117.731 0.3 . 1 . . . . A 30 LEU N . 30513 1 251 . 1 1 31 31 LYS H H 1 7.928 0.020 . 1 . . . . A 31 LYS H . 30513 1 252 . 1 1 31 31 LYS C C 13 178.993 0.3 . 1 . . . . A 31 LYS C . 30513 1 253 . 1 1 31 31 LYS CA C 13 57.722 0.3 . 1 . . . . A 31 LYS CA . 30513 1 254 . 1 1 31 31 LYS CB C 13 31.256 0.3 . 1 . . . . A 31 LYS CB . 30513 1 255 . 1 1 31 31 LYS N N 15 118.573 0.3 . 1 . . . . A 31 LYS N . 30513 1 256 . 1 1 32 32 VAL H H 1 7.994 0.020 . 1 . . . . A 32 VAL H . 30513 1 257 . 1 1 32 32 VAL HG11 H 1 1.074 0.020 . 1 . . . . A 32 VAL HG11 . 30513 1 258 . 1 1 32 32 VAL HG12 H 1 1.074 0.020 . 1 . . . . A 32 VAL HG12 . 30513 1 259 . 1 1 32 32 VAL HG13 H 1 1.074 0.020 . 1 . . . . A 32 VAL HG13 . 30513 1 260 . 1 1 32 32 VAL HG21 H 1 1.074 0.020 . 1 . . . . A 32 VAL HG21 . 30513 1 261 . 1 1 32 32 VAL HG22 H 1 1.074 0.020 . 1 . . . . A 32 VAL HG22 . 30513 1 262 . 1 1 32 32 VAL HG23 H 1 1.074 0.020 . 1 . . . . A 32 VAL HG23 . 30513 1 263 . 1 1 32 32 VAL C C 13 177.043 0.3 . 1 . . . . A 32 VAL C . 30513 1 264 . 1 1 32 32 VAL CA C 13 63.889 0.3 . 1 . . . . A 32 VAL CA . 30513 1 265 . 1 1 32 32 VAL CB C 13 30.761 0.3 . 1 . . . . A 32 VAL CB . 30513 1 266 . 1 1 32 32 VAL CG1 C 13 21.210 0.3 . 1 . . . . A 32 VAL CG1 . 30513 1 267 . 1 1 32 32 VAL N N 15 116.159 0.3 . 1 . . . . A 32 VAL N . 30513 1 268 . 1 1 33 33 ALA H H 1 7.948 0.020 . 1 . . . . A 33 ALA H . 30513 1 269 . 1 1 33 33 ALA HB1 H 1 1.484 0.020 . 1 . . . . A 33 ALA HB1 . 30513 1 270 . 1 1 33 33 ALA HB2 H 1 1.484 0.020 . 1 . . . . A 33 ALA HB2 . 30513 1 271 . 1 1 33 33 ALA HB3 H 1 1.484 0.020 . 1 . . . . A 33 ALA HB3 . 30513 1 272 . 1 1 33 33 ALA C C 13 178.500 0.3 . 1 . . . . A 33 ALA C . 30513 1 273 . 1 1 33 33 ALA CA C 13 53.611 0.3 . 1 . . . . A 33 ALA CA . 30513 1 274 . 1 1 33 33 ALA CB C 13 17.987 0.3 . 1 . . . . A 33 ALA CB . 30513 1 275 . 1 1 33 33 ALA N N 15 121.036 0.3 . 1 . . . . A 33 ALA N . 30513 1 276 . 1 1 34 34 GLY H H 1 7.822 0.020 . 1 . . . . A 34 GLY H . 30513 1 277 . 1 1 34 34 GLY C C 13 174.485 0.3 . 1 . . . . A 34 GLY C . 30513 1 278 . 1 1 34 34 GLY CA C 13 45.281 0.3 . 1 . . . . A 34 GLY CA . 30513 1 279 . 1 1 34 34 GLY N N 15 104.062 0.3 . 1 . . . . A 34 GLY N . 30513 1 280 . 1 1 35 35 PHE H H 1 7.828 0.020 . 1 . . . . A 35 PHE H . 30513 1 281 . 1 1 35 35 PHE C C 13 175.806 0.3 . 1 . . . . A 35 PHE C . 30513 1 282 . 1 1 35 35 PHE CA C 13 57.217 0.3 . 1 . . . . A 35 PHE CA . 30513 1 283 . 1 1 35 35 PHE CB C 13 38.571 0.3 . 1 . . . . A 35 PHE CB . 30513 1 284 . 1 1 35 35 PHE N N 15 120.383 0.3 . 1 . . . . A 35 PHE N . 30513 1 285 . 1 1 36 36 ASN H H 1 8.476 0.020 . 1 . . . . A 36 ASN H . 30513 1 286 . 1 1 36 36 ASN C C 13 176.508 0.3 . 1 . . . . A 36 ASN C . 30513 1 287 . 1 1 36 36 ASN CA C 13 53.375 0.3 . 1 . . . . A 36 ASN CA . 30513 1 288 . 1 1 36 36 ASN CB C 13 37.416 0.3 . 1 . . . . A 36 ASN CB . 30513 1 289 . 1 1 36 36 ASN N N 15 121.438 0.3 . 1 . . . . A 36 ASN N . 30513 1 290 . 1 1 37 37 LEU H H 1 8.228 0.020 . 1 . . . . A 37 LEU H . 30513 1 291 . 1 1 37 37 LEU HA H 1 4.489 0.020 . 1 . . . . A 37 LEU HA . 30513 1 292 . 1 1 37 37 LEU HD11 H 1 0.940 0.020 . 1 . . . . A 37 LEU HD11 . 30513 1 293 . 1 1 37 37 LEU HD12 H 1 0.940 0.020 . 1 . . . . A 37 LEU HD12 . 30513 1 294 . 1 1 37 37 LEU HD13 H 1 0.940 0.020 . 1 . . . . A 37 LEU HD13 . 30513 1 295 . 1 1 37 37 LEU HD21 H 1 0.940 0.020 . 1 . . . . A 37 LEU HD21 . 30513 1 296 . 1 1 37 37 LEU HD22 H 1 0.940 0.020 . 1 . . . . A 37 LEU HD22 . 30513 1 297 . 1 1 37 37 LEU HD23 H 1 0.940 0.020 . 1 . . . . A 37 LEU HD23 . 30513 1 298 . 1 1 37 37 LEU C C 13 178.150 0.3 . 1 . . . . A 37 LEU C . 30513 1 299 . 1 1 37 37 LEU CA C 13 57.441 0.3 . 1 . . . . A 37 LEU CA . 30513 1 300 . 1 1 37 37 LEU CB C 13 41.651 0.3 . 1 . . . . A 37 LEU CB . 30513 1 301 . 1 1 37 37 LEU CD1 C 13 24.004 0.3 . 1 . . . . A 37 LEU CD1 . 30513 1 302 . 1 1 37 37 LEU N N 15 122.694 0.3 . 1 . . . . A 37 LEU N . 30513 1 303 . 1 1 38 38 LEU H H 1 8.012 0.020 . 1 . . . . A 38 LEU H . 30513 1 304 . 1 1 38 38 LEU HD11 H 1 0.897 0.020 . 1 . . . . A 38 LEU HD11 . 30513 1 305 . 1 1 38 38 LEU HD12 H 1 0.897 0.020 . 1 . . . . A 38 LEU HD12 . 30513 1 306 . 1 1 38 38 LEU HD13 H 1 0.897 0.020 . 1 . . . . A 38 LEU HD13 . 30513 1 307 . 1 1 38 38 LEU HD21 H 1 0.897 0.020 . 1 . . . . A 38 LEU HD21 . 30513 1 308 . 1 1 38 38 LEU HD22 H 1 0.897 0.020 . 1 . . . . A 38 LEU HD22 . 30513 1 309 . 1 1 38 38 LEU HD23 H 1 0.897 0.020 . 1 . . . . A 38 LEU HD23 . 30513 1 310 . 1 1 38 38 LEU C C 13 178.804 0.3 . 1 . . . . A 38 LEU C . 30513 1 311 . 1 1 38 38 LEU CA C 13 57.487 0.3 . 1 . . . . A 38 LEU CA . 30513 1 312 . 1 1 38 38 LEU CB C 13 39.891 0.3 . 1 . . . . A 38 LEU CB . 30513 1 313 . 1 1 38 38 LEU CD1 C 13 22.940 0.3 . 1 . . . . A 38 LEU CD1 . 30513 1 314 . 1 1 38 38 LEU N N 15 117.040 0.3 . 1 . . . . A 38 LEU N . 30513 1 315 . 1 1 39 39 MET H H 1 7.902 0.020 . 1 . . . . A 39 MET H . 30513 1 316 . 1 1 39 39 MET C C 13 177.567 0.3 . 1 . . . . A 39 MET C . 30513 1 317 . 1 1 39 39 MET CA C 13 57.588 0.3 . 1 . . . . A 39 MET CA . 30513 1 318 . 1 1 39 39 MET CB C 13 25.261 0.3 . 1 . . . . A 39 MET CB . 30513 1 319 . 1 1 39 39 MET N N 15 116.379 0.3 . 1 . . . . A 39 MET N . 30513 1 320 . 1 1 40 40 THR H H 1 7.792 0.020 . 1 . . . . A 40 THR H . 30513 1 321 . 1 1 40 40 THR C C 13 175.922 0.3 . 1 . . . . A 40 THR C . 30513 1 322 . 1 1 40 40 THR CA C 13 66.054 0.3 . 1 . . . . A 40 THR CA . 30513 1 323 . 1 1 40 40 THR CB C 13 68.106 0.3 . 1 . . . . A 40 THR CB . 30513 1 324 . 1 1 40 40 THR N N 15 115.242 0.3 . 1 . . . . A 40 THR N . 30513 1 325 . 1 1 41 41 LEU H H 1 8.003 0.020 . 1 . . . . A 41 LEU H . 30513 1 326 . 1 1 41 41 LEU HD11 H 1 0.872 0.020 . 1 . . . . A 41 LEU HD11 . 30513 1 327 . 1 1 41 41 LEU HD12 H 1 0.872 0.020 . 1 . . . . A 41 LEU HD12 . 30513 1 328 . 1 1 41 41 LEU HD13 H 1 0.872 0.020 . 1 . . . . A 41 LEU HD13 . 30513 1 329 . 1 1 41 41 LEU HD21 H 1 0.872 0.020 . 1 . . . . A 41 LEU HD21 . 30513 1 330 . 1 1 41 41 LEU HD22 H 1 0.872 0.020 . 1 . . . . A 41 LEU HD22 . 30513 1 331 . 1 1 41 41 LEU HD23 H 1 0.872 0.020 . 1 . . . . A 41 LEU HD23 . 30513 1 332 . 1 1 41 41 LEU C C 13 178.626 0.3 . 1 . . . . A 41 LEU C . 30513 1 333 . 1 1 41 41 LEU CA C 13 57.318 0.3 . 1 . . . . A 41 LEU CA . 30513 1 334 . 1 1 41 41 LEU CB C 13 40.716 0.3 . 1 . . . . A 41 LEU CB . 30513 1 335 . 1 1 41 41 LEU CD1 C 13 22.858 0.3 . 1 . . . . A 41 LEU CD1 . 30513 1 336 . 1 1 41 41 LEU N N 15 119.827 0.3 . 1 . . . . A 41 LEU N . 30513 1 337 . 1 1 42 42 ARG H H 1 7.991 0.020 . 1 . . . . A 42 ARG H . 30513 1 338 . 1 1 42 42 ARG C C 13 178.416 0.3 . 1 . . . . A 42 ARG C . 30513 1 339 . 1 1 42 42 ARG CA C 13 58.026 0.3 . 1 . . . . A 42 ARG CA . 30513 1 340 . 1 1 42 42 ARG CB C 13 29.056 0.3 . 1 . . . . A 42 ARG CB . 30513 1 341 . 1 1 42 42 ARG N N 15 117.648 0.3 . 1 . . . . A 42 ARG N . 30513 1 342 . 1 1 43 43 LEU H H 1 7.774 0.020 . 1 . . . . A 43 LEU H . 30513 1 343 . 1 1 43 43 LEU HA H 1 4.236 0.020 . 1 . . . . A 43 LEU HA . 30513 1 344 . 1 1 43 43 LEU HB2 H 1 1.895 0.020 . 1 . . . . A 43 LEU HB2 . 30513 1 345 . 1 1 43 43 LEU HB3 H 1 1.650 0.020 . 1 . . . . A 43 LEU HB3 . 30513 1 346 . 1 1 43 43 LEU HD11 H 1 0.834 0.020 . 1 . . . . A 43 LEU HD11 . 30513 1 347 . 1 1 43 43 LEU HD12 H 1 0.834 0.020 . 1 . . . . A 43 LEU HD12 . 30513 1 348 . 1 1 43 43 LEU HD13 H 1 0.834 0.020 . 1 . . . . A 43 LEU HD13 . 30513 1 349 . 1 1 43 43 LEU HD21 H 1 0.834 0.020 . 1 . . . . A 43 LEU HD21 . 30513 1 350 . 1 1 43 43 LEU HD22 H 1 0.834 0.020 . 1 . . . . A 43 LEU HD22 . 30513 1 351 . 1 1 43 43 LEU HD23 H 1 0.834 0.020 . 1 . . . . A 43 LEU HD23 . 30513 1 352 . 1 1 43 43 LEU C C 13 178.626 0.3 . 1 . . . . A 43 LEU C . 30513 1 353 . 1 1 43 43 LEU CA C 13 56.442 0.3 . 1 . . . . A 43 LEU CA . 30513 1 354 . 1 1 43 43 LEU CB C 13 41.101 0.3 . 1 . . . . A 43 LEU CB . 30513 1 355 . 1 1 43 43 LEU CD1 C 13 22.592 0.3 . 1 . . . . A 43 LEU CD1 . 30513 1 356 . 1 1 43 43 LEU N N 15 119.866 0.3 . 1 . . . . A 43 LEU N . 30513 1 357 . 1 1 44 44 TRP H H 1 8.014 0.020 . 1 . . . . A 44 TRP H . 30513 1 358 . 1 1 44 44 TRP HA H 1 5.048 0.020 . 1 . . . . A 44 TRP HA . 30513 1 359 . 1 1 44 44 TRP HB2 H 1 3.772 0.020 . 1 . . . . A 44 TRP HB2 . 30513 1 360 . 1 1 44 44 TRP HB3 H 1 3.772 0.020 . 1 . . . . A 44 TRP HB3 . 30513 1 361 . 1 1 44 44 TRP C C 13 175.963 0.3 . 1 . . . . A 44 TRP C . 30513 1 362 . 1 1 44 44 TRP CA C 13 53.755 0.3 . 1 . . . . A 44 TRP CA . 30513 1 363 . 1 1 44 44 TRP CB C 13 34.116 0.3 . 1 . . . . A 44 TRP CB . 30513 1 364 . 1 1 44 44 TRP N N 15 115.324 0.3 . 1 . . . . A 44 TRP N . 30513 1 365 . 1 1 45 45 SER H H 1 7.812 0.020 . 1 . . . . A 45 SER H . 30513 1 366 . 1 1 45 45 SER HA H 1 4.447 0.020 . 1 . . . . A 45 SER HA . 30513 1 367 . 1 1 45 45 SER HB2 H 1 3.825 0.020 . 1 . . . . A 45 SER HB2 . 30513 1 368 . 1 1 45 45 SER HB3 H 1 3.962 0.020 . 2 . . . . A 45 SER HB3 . 30513 1 369 . 1 1 45 45 SER C C 13 173.552 0.3 . 1 . . . . A 45 SER C . 30513 1 370 . 1 1 45 45 SER CA C 13 57.857 0.3 . 1 . . . . A 45 SER CA . 30513 1 371 . 1 1 45 45 SER CB C 13 63.816 0.3 . 1 . . . . A 45 SER CB . 30513 1 372 . 1 1 45 45 SER N N 15 114.208 0.3 . 1 . . . . A 45 SER N . 30513 1 373 . 1 1 46 46 SER H H 1 7.736 0.020 . 1 . . . . A 46 SER H . 30513 1 374 . 1 1 46 46 SER C C 13 178.731 0.3 . 1 . . . . A 46 SER C . 30513 1 375 . 1 1 46 46 SER CA C 13 59.778 0.3 . 1 . . . . A 46 SER CA . 30513 1 376 . 1 1 46 46 SER CB C 13 64.476 0.3 . 1 . . . . A 46 SER CB . 30513 1 377 . 1 1 46 46 SER N N 15 122.758 0.3 . 1 . . . . A 46 SER N . 30513 1 stop_ save_