data_7117 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7117 _Entry.Title ; Complete 1H, 15N, and 13C chemical shift assignments for hybrid atracotoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-05-17 _Entry.Accession_date 2006-05-17 _Entry.Last_release_date 2007-05-18 _Entry.Original_release_date 2007-05-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Brianna Sollod . L. . 7117 2 Mark Maciejewski . W. . 7117 3 Glenn King . F. . 7117 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University of Connecticut Health Center' . 7117 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7117 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 7117 '15N chemical shifts' 43 7117 '1H chemical shifts' 234 7117 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-05-18 2006-05-17 original author . 7117 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2H1Z 'BMRB Entry Tracking System' 7117 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7117 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'A dual target, self-synergizing peptide toxin from spider venom' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'in preparation' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brianna Sollod . L. . 7117 1 2 Simon Gunning . J. . 7117 1 3 Mark Maciejewski . W. . 7117 1 4 Graham Nicholson . M. . 7117 1 5 Glenn King . F. . 7117 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7117 _Assembly.ID 1 _Assembly.Name 'Hybrid atracotoxin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 7117 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Hybrid atracotoxin' 1 $Hybrid_atracotoxin . . yes native no no . . . 7117 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 SING . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 7117 1 2 disulfide SING . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 7117 1 3 disulfide SING . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 7117 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . 5 1 1 CYS 23 23 HG . . . . 7117 1 . 6 1 1 CYS 37 37 HG . . . . 7117 1 . 3 1 1 CYS 17 17 HG . . . . 7117 1 . 4 1 1 CYS 18 18 HG . . . . 7117 1 . 1 1 1 CYS 3 3 HG . . . . 7117 1 . 2 1 1 CYS 10 10 HG . . . . 7117 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Insect toxin' 7117 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hybrid_atracotoxin _Entity.Sf_category entity _Entity.Sf_framecode Hybrid_atracotoxin _Entity.Entry_ID 7117 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Hybrid atracotoxin' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSCVPVDQPCSLNTQPCCDD ATCTQERNENGHTVYYCRA ; _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 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 2H1Z . "Structure Of A Dual-Target Spider Toxin" . . . . . 100.00 39 100.00 100.00 3.83e-19 . . . . 7117 1 2 no EMBL CDF44169 . "Omega/Kappa-hexatoxin-Hv1h insecticidal toxin [Hadronyche versuta]" . . . . . 94.87 76 100.00 100.00 1.23e-18 . . . . 7117 1 3 no SP S0F209 . "RecName: Full=Omega/Kappa-hexatoxin-Hv1h; Flags: Precursor [Hadronyche versuta]" . . . . . 94.87 76 100.00 100.00 1.23e-18 . . . . 7117 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Hybrid atracotoxin' . 7117 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 GLY . 7117 1 2 2 SER . 7117 1 3 3 CYS . 7117 1 4 4 VAL . 7117 1 5 5 PRO . 7117 1 6 6 VAL . 7117 1 7 7 ASP . 7117 1 8 8 GLN . 7117 1 9 9 PRO . 7117 1 10 10 CYS . 7117 1 11 11 SER . 7117 1 12 12 LEU . 7117 1 13 13 ASN . 7117 1 14 14 THR . 7117 1 15 15 GLN . 7117 1 16 16 PRO . 7117 1 17 17 CYS . 7117 1 18 18 CYS . 7117 1 19 19 ASP . 7117 1 20 20 ASP . 7117 1 21 21 ALA . 7117 1 22 22 THR . 7117 1 23 23 CYS . 7117 1 24 24 THR . 7117 1 25 25 GLN . 7117 1 26 26 GLU . 7117 1 27 27 ARG . 7117 1 28 28 ASN . 7117 1 29 29 GLU . 7117 1 30 30 ASN . 7117 1 31 31 GLY . 7117 1 32 32 HIS . 7117 1 33 33 THR . 7117 1 34 34 VAL . 7117 1 35 35 TYR . 7117 1 36 36 TYR . 7117 1 37 37 CYS . 7117 1 38 38 ARG . 7117 1 39 39 ALA . 7117 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 . GLY 1 1 7117 1 . SER 2 2 7117 1 . CYS 3 3 7117 1 . VAL 4 4 7117 1 . PRO 5 5 7117 1 . VAL 6 6 7117 1 . ASP 7 7 7117 1 . GLN 8 8 7117 1 . PRO 9 9 7117 1 . CYS 10 10 7117 1 . SER 11 11 7117 1 . LEU 12 12 7117 1 . ASN 13 13 7117 1 . THR 14 14 7117 1 . GLN 15 15 7117 1 . PRO 16 16 7117 1 . CYS 17 17 7117 1 . CYS 18 18 7117 1 . ASP 19 19 7117 1 . ASP 20 20 7117 1 . ALA 21 21 7117 1 . THR 22 22 7117 1 . CYS 23 23 7117 1 . THR 24 24 7117 1 . GLN 25 25 7117 1 . GLU 26 26 7117 1 . ARG 27 27 7117 1 . ASN 28 28 7117 1 . GLU 29 29 7117 1 . ASN 30 30 7117 1 . GLY 31 31 7117 1 . HIS 32 32 7117 1 . THR 33 33 7117 1 . VAL 34 34 7117 1 . TYR 35 35 7117 1 . TYR 36 36 7117 1 . CYS 37 37 7117 1 . ARG 38 38 7117 1 . ALA 39 39 7117 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 7117 _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 $Hybrid_atracotoxin . 6904 . no . 'Australian funnel-web spider' . . Eukaryota Metazoa Hadronyche versuta . . . . . . . . . . . . . . . . . . . . . 7117 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 7117 _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 $Hybrid_atracotoxin . 'recombinant technology' . 'Escherichia coli' . . Escherichia coli BL21 . . . . . . . . . . . . Plasmid . . pBLS1 'Derived from pGEX-2T' . . . . . 7117 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7117 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Hybrid atracotoxin' '[U-15N; U-13C]' . . 1 $Hybrid_atracotoxin . protein 1 . . mM . . . . 7117 1 2 NaCl . . . . . . salt 50 . . mM . . . . 7117 1 3 'Sodium phosphate' . . . . . . buffer 20 . . mM . . . . 7117 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7117 _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 pH 6.0 0.1 pH 7117 1 pressure 1 0 atm 7117 1 temperature 298 1 K 7117 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600Mhz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600Mhz _NMR_spectrometer.Entry_ID 7117 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Innova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_500Mhz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500Mhz _NMR_spectrometer.Entry_ID 7117 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Innova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7117 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNHA' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1 2 '3D HNHB' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1 5 '3D CBCA(CO)HN' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1 7 '3D (H)CC(CO)HN-TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1 8 '3D H(CC)(CO)HN-TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1 9 '3D 15N-edited NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1 10 '3D 13C-edited NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7117 _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 0.0 . indirect 0.251449530 . . . . . . . . . 7117 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7117 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7117 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7117 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 7117 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 GLY HA2 H 1 3.95 0.02 . 1 . . . . 1 GLY HA1 . 7117 1 2 . 1 1 1 1 GLY HA3 H 1 3.95 0.02 . 1 . . . . 1 GLY HA2 . 7117 1 3 . 1 1 1 1 GLY C C 13 170.4 0.3 . 1 . . . . 1 GLY C . 7117 1 4 . 1 1 1 1 GLY CA C 13 43.3 0.3 . 1 . . . . 1 GLY CA . 7117 1 5 . 1 1 2 2 SER H H 1 8.76 0.02 . 1 . . . . 2 SER HN . 7117 1 6 . 1 1 2 2 SER HA H 1 4.59 0.02 . 1 . . . . 2 SER HA . 7117 1 7 . 1 1 2 2 SER HB2 H 1 3.89 0.02 . 1 . . . . 2 SER HB2 . 7117 1 8 . 1 1 2 2 SER HB3 H 1 3.89 0.02 . 1 . . . . 2 SER HB3 . 7117 1 9 . 1 1 2 2 SER C C 13 173.1 0.3 . 1 . . . . 2 SER C . 7117 1 10 . 1 1 2 2 SER CA C 13 58.3 0.3 . 1 . . . . 2 SER CA . 7117 1 11 . 1 1 2 2 SER CB C 13 64.0 0.3 . 1 . . . . 2 SER CB . 7117 1 12 . 1 1 2 2 SER N N 15 115.6 0.2 . 1 . . . . 2 SER N . 7117 1 13 . 1 1 3 3 CYS H H 1 7.99 0.02 . 1 . . . . 3 CYS HN . 7117 1 14 . 1 1 3 3 CYS HA H 1 5.05 0.02 . 1 . . . . 3 CYS HA . 7117 1 15 . 1 1 3 3 CYS HB2 H 1 3.01 0.02 . 2 . . . . 3 CYS HB2 . 7117 1 16 . 1 1 3 3 CYS HB3 H 1 3.00 0.02 . 2 . . . . 3 CYS HB3 . 7117 1 17 . 1 1 3 3 CYS C C 13 173.3 0.3 . 1 . . . . 3 CYS C . 7117 1 18 . 1 1 3 3 CYS CA C 13 53.5 0.3 . 1 . . . . 3 CYS CA . 7117 1 19 . 1 1 3 3 CYS CB C 13 43.8 0.3 . 1 . . . . 3 CYS CB . 7117 1 20 . 1 1 3 3 CYS N N 15 116.2 0.2 . 1 . . . . 3 CYS N . 7117 1 21 . 1 1 4 4 VAL H H 1 9.24 0.02 . 1 . . . . 4 VAL HN . 7117 1 22 . 1 1 4 4 VAL HA H 1 4.24 0.02 . 1 . . . . 4 VAL HA . 7117 1 23 . 1 1 4 4 VAL HB H 1 2.09 0.02 . 1 . . . . 4 VAL HB . 7117 1 24 . 1 1 4 4 VAL HG11 H 1 1.05 0.02 . 1 . . . . 4 VAL HG1 . 7117 1 25 . 1 1 4 4 VAL HG12 H 1 1.05 0.02 . 1 . . . . 4 VAL HG1 . 7117 1 26 . 1 1 4 4 VAL HG13 H 1 1.05 0.02 . 1 . . . . 4 VAL HG1 . 7117 1 27 . 1 1 4 4 VAL HG21 H 1 0.89 0.02 . 1 . . . . 4 VAL HG2 . 7117 1 28 . 1 1 4 4 VAL HG22 H 1 0.89 0.02 . 1 . . . . 4 VAL HG2 . 7117 1 29 . 1 1 4 4 VAL HG23 H 1 0.89 0.02 . 1 . . . . 4 VAL HG2 . 7117 1 30 . 1 1 4 4 VAL C C 13 172.8 0.3 . 1 . . . . 4 VAL C . 7117 1 31 . 1 1 4 4 VAL CA C 13 60.8 0.3 . 1 . . . . 4 VAL CA . 7117 1 32 . 1 1 4 4 VAL CB C 13 33.6 0.3 . 1 . . . . 4 VAL CB . 7117 1 33 . 1 1 4 4 VAL CG1 C 13 22.3 0.3 . 1 . . . . 4 VAL CG1 . 7117 1 34 . 1 1 4 4 VAL CG2 C 13 21.8 0.3 . 1 . . . . 4 VAL CG2 . 7117 1 35 . 1 1 4 4 VAL N N 15 125.0 0.2 . 1 . . . . 4 VAL N . 7117 1 36 . 1 1 5 5 PRO HA H 1 4.13 0.02 . 1 . . . . 5 PRO HA . 7117 1 37 . 1 1 5 5 PRO HB2 H 1 2.36 0.02 . 2 . . . . 5 PRO HB2 . 7117 1 38 . 1 1 5 5 PRO HB3 H 1 1.70 0.02 . 2 . . . . 5 PRO HB3 . 7117 1 39 . 1 1 5 5 PRO HG2 H 1 1.93 0.02 . 2 . . . . 5 PRO HG2 . 7117 1 40 . 1 1 5 5 PRO HG3 H 1 2.03 0.02 . 2 . . . . 5 PRO HG3 . 7117 1 41 . 1 1 5 5 PRO HD2 H 1 3.44 0.02 . 2 . . . . 5 PRO HD2 . 7117 1 42 . 1 1 5 5 PRO HD3 H 1 4.26 0.02 . 2 . . . . 5 PRO HD3 . 7117 1 43 . 1 1 5 5 PRO C C 13 174.5 0.3 . 1 . . . . 5 PRO C . 7117 1 44 . 1 1 5 5 PRO CA C 13 62.5 0.3 . 1 . . . . 5 PRO CA . 7117 1 45 . 1 1 5 5 PRO CB C 13 32.9 0.3 . 1 . . . . 5 PRO CB . 7117 1 46 . 1 1 5 5 PRO CG C 13 27.8 0.3 . 1 . . . . 5 PRO CG . 7117 1 47 . 1 1 5 5 PRO CD C 13 51.8 0.3 . 1 . . . . 5 PRO CD . 7117 1 48 . 1 1 6 6 VAL H H 1 7.99 0.02 . 1 . . . . 6 VAL HN . 7117 1 49 . 1 1 6 6 VAL HA H 1 3.32 0.02 . 1 . . . . 6 VAL HA . 7117 1 50 . 1 1 6 6 VAL HB H 1 1.90 0.02 . 1 . . . . 6 VAL HB . 7117 1 51 . 1 1 6 6 VAL HG11 H 1 0.92 0.02 . 1 . . . . 6 VAL HG1 . 7117 1 52 . 1 1 6 6 VAL HG12 H 1 0.92 0.02 . 1 . . . . 6 VAL HG1 . 7117 1 53 . 1 1 6 6 VAL HG13 H 1 0.92 0.02 . 1 . . . . 6 VAL HG1 . 7117 1 54 . 1 1 6 6 VAL HG21 H 1 0.98 0.02 . 1 . . . . 6 VAL HG2 . 7117 1 55 . 1 1 6 6 VAL HG22 H 1 0.98 0.02 . 1 . . . . 6 VAL HG2 . 7117 1 56 . 1 1 6 6 VAL HG23 H 1 0.98 0.02 . 1 . . . . 6 VAL HG2 . 7117 1 57 . 1 1 6 6 VAL C C 13 175.4 0.3 . 1 . . . . 6 VAL C . 7117 1 58 . 1 1 6 6 VAL CA C 13 65.2 0.3 . 1 . . . . 6 VAL CA . 7117 1 59 . 1 1 6 6 VAL CB C 13 31.6 0.3 . 1 . . . . 6 VAL CB . 7117 1 60 . 1 1 6 6 VAL CG1 C 13 21.1 0.3 . 1 . . . . 6 VAL CG1 . 7117 1 61 . 1 1 6 6 VAL CG2 C 13 23.5 0.3 . 1 . . . . 6 VAL CG2 . 7117 1 62 . 1 1 6 6 VAL N N 15 119.2 0.2 . 1 . . . . 6 VAL N . 7117 1 63 . 1 1 7 7 ASP H H 1 9.03 0.02 . 1 . . . . 7 ASP HN . 7117 1 64 . 1 1 7 7 ASP HA H 1 4.48 0.02 . 1 . . . . 7 ASP HA . 7117 1 65 . 1 1 7 7 ASP HB2 H 1 3.21 0.02 . 1 . . . . 7 ASP HB2 . 7117 1 66 . 1 1 7 7 ASP HB3 H 1 2.89 0.02 . 1 . . . . 7 ASP HB3 . 7117 1 67 . 1 1 7 7 ASP C C 13 174.8 0.3 . 1 . . . . 7 ASP C . 7117 1 68 . 1 1 7 7 ASP CA C 13 56.9 0.3 . 1 . . . . 7 ASP CA . 7117 1 69 . 1 1 7 7 ASP CB C 13 38.2 0.3 . 1 . . . . 7 ASP CB . 7117 1 70 . 1 1 7 7 ASP N N 15 119.3 0.2 . 1 . . . . 7 ASP N . 7117 1 71 . 1 1 8 8 GLN H H 1 7.74 0.02 . 1 . . . . 8 GLN HN . 7117 1 72 . 1 1 8 8 GLN HA H 1 4.94 0.02 . 1 . . . . 8 GLN HA . 7117 1 73 . 1 1 8 8 GLN HB2 H 1 2.14 0.02 . 2 . . . . 8 GLN HB2 . 7117 1 74 . 1 1 8 8 GLN HB3 H 1 2.17 0.02 . 2 . . . . 8 GLN HB3 . 7117 1 75 . 1 1 8 8 GLN HG2 H 1 2.31 0.02 . 2 . . . . 8 GLN HG2 . 7117 1 76 . 1 1 8 8 GLN HG3 H 1 2.33 0.02 . 2 . . . . 8 GLN HG3 . 7117 1 77 . 1 1 8 8 GLN HE21 H 1 7.60 0.02 . 2 . . . . 8 GLN HE21 . 7117 1 78 . 1 1 8 8 GLN HE22 H 1 6.96 0.02 . 2 . . . . 8 GLN HE22 . 7117 1 79 . 1 1 8 8 GLN C C 13 173.5 0.3 . 1 . . . . 8 GLN C . 7117 1 80 . 1 1 8 8 GLN CA C 13 53.4 0.3 . 1 . . . . 8 GLN CA . 7117 1 81 . 1 1 8 8 GLN CB C 13 27.8 0.3 . 1 . . . . 8 GLN CB . 7117 1 82 . 1 1 8 8 GLN CG C 13 34.1 0.3 . 1 . . . . 8 GLN CG . 7117 1 83 . 1 1 8 8 GLN N N 15 116.8 0.2 . 1 . . . . 8 GLN N . 7117 1 84 . 1 1 8 8 GLN NE2 N 15 113.7 0.2 . 1 . . . . 8 GLN NE2 . 7117 1 85 . 1 1 9 9 PRO HA H 1 4.40 0.02 . 1 . . . . 9 PRO HA . 7117 1 86 . 1 1 9 9 PRO HB2 H 1 1.71 0.02 . 1 . . . . 9 PRO HB2 . 7117 1 87 . 1 1 9 9 PRO HB3 H 1 2.06 0.02 . 1 . . . . 9 PRO HB3 . 7117 1 88 . 1 1 9 9 PRO HG2 H 1 2.08 0.02 . 1 . . . . 9 PRO HG2 . 7117 1 89 . 1 1 9 9 PRO HG3 H 1 1.79 0.02 . 1 . . . . 9 PRO HG3 . 7117 1 90 . 1 1 9 9 PRO HD2 H 1 3.71 0.02 . 1 . . . . 9 PRO HD2 . 7117 1 91 . 1 1 9 9 PRO HD3 H 1 3.85 0.02 . 1 . . . . 9 PRO HD3 . 7117 1 92 . 1 1 9 9 PRO C C 13 174.8 0.3 . 1 . . . . 9 PRO C . 7117 1 93 . 1 1 9 9 PRO CA C 13 62.9 0.3 . 1 . . . . 9 PRO CA . 7117 1 94 . 1 1 9 9 PRO CB C 13 32.7 0.3 . 1 . . . . 9 PRO CB . 7117 1 95 . 1 1 9 9 PRO CG C 13 27.6 0.3 . 1 . . . . 9 PRO CG . 7117 1 96 . 1 1 9 9 PRO CD C 13 51.1 0.3 . 1 . . . . 9 PRO CD . 7117 1 97 . 1 1 10 10 CYS H H 1 7.90 0.02 . 1 . . . . 10 CYS HN . 7117 1 98 . 1 1 10 10 CYS HA H 1 5.05 0.02 . 1 . . . . 10 CYS HA . 7117 1 99 . 1 1 10 10 CYS HB2 H 1 3.30 0.02 . 1 . . . . 10 CYS HB2 . 7117 1 100 . 1 1 10 10 CYS HB3 H 1 3.45 0.02 . 1 . . . . 10 CYS HB3 . 7117 1 101 . 1 1 10 10 CYS C C 13 172.0 0.3 . 1 . . . . 10 CYS C . 7117 1 102 . 1 1 10 10 CYS CA C 13 53.6 0.3 . 1 . . . . 10 CYS CA . 7117 1 103 . 1 1 10 10 CYS CB C 13 49.7 0.3 . 1 . . . . 10 CYS CB . 7117 1 104 . 1 1 10 10 CYS N N 15 115.8 0.2 . 1 . . . . 10 CYS N . 7117 1 105 . 1 1 11 11 SER H H 1 8.29 0.02 . 1 . . . . 11 SER HN . 7117 1 106 . 1 1 11 11 SER HA H 1 4.28 0.02 . 1 . . . . 11 SER HA . 7117 1 107 . 1 1 11 11 SER HB2 H 1 3.76 0.02 . 2 . . . . 11 SER HB2 . 7117 1 108 . 1 1 11 11 SER HB3 H 1 3.74 0.02 . 2 . . . . 11 SER HB3 . 7117 1 109 . 1 1 11 11 SER C C 13 174.9 0.3 . 1 . . . . 11 SER C . 7117 1 110 . 1 1 11 11 SER CA C 13 56.9 0.3 . 1 . . . . 11 SER CA . 7117 1 111 . 1 1 11 11 SER CB C 13 64.9 0.3 . 1 . . . . 11 SER CB . 7117 1 112 . 1 1 11 11 SER N N 15 112.3 0.2 . 1 . . . . 11 SER N . 7117 1 113 . 1 1 12 12 LEU H H 1 8.29 0.02 . 1 . . . . 12 LEU HN . 7117 1 114 . 1 1 12 12 LEU HA H 1 3.89 0.02 . 1 . . . . 12 LEU HA . 7117 1 115 . 1 1 12 12 LEU HB2 H 1 1.41 0.02 . 2 . . . . 12 LEU HB2 . 7117 1 116 . 1 1 12 12 LEU HB3 H 1 1.37 0.02 . 2 . . . . 12 LEU HB3 . 7117 1 117 . 1 1 12 12 LEU HG H 1 1.19 0.02 . 1 . . . . 12 LEU HG . 7117 1 118 . 1 1 12 12 LEU HD11 H 1 0.78 0.02 . 1 . . . . 12 LEU HD1 . 7117 1 119 . 1 1 12 12 LEU HD12 H 1 0.78 0.02 . 1 . . . . 12 LEU HD1 . 7117 1 120 . 1 1 12 12 LEU HD13 H 1 0.78 0.02 . 1 . . . . 12 LEU HD1 . 7117 1 121 . 1 1 12 12 LEU HD21 H 1 0.84 0.02 . 1 . . . . 12 LEU HD2 . 7117 1 122 . 1 1 12 12 LEU HD22 H 1 0.84 0.02 . 1 . . . . 12 LEU HD2 . 7117 1 123 . 1 1 12 12 LEU HD23 H 1 0.84 0.02 . 1 . . . . 12 LEU HD2 . 7117 1 124 . 1 1 12 12 LEU C C 13 177.4 0.3 . 1 . . . . 12 LEU C . 7117 1 125 . 1 1 12 12 LEU CA C 13 56.5 0.3 . 1 . . . . 12 LEU CA . 7117 1 126 . 1 1 12 12 LEU CB C 13 41.3 0.3 . 1 . . . . 12 LEU CB . 7117 1 127 . 1 1 12 12 LEU CG C 13 26.9 0.3 . 1 . . . . 12 LEU CG . 7117 1 128 . 1 1 12 12 LEU CD1 C 13 22.8 0.3 . 1 . . . . 12 LEU CD1 . 7117 1 129 . 1 1 12 12 LEU CD2 C 13 25.0 0.3 . 1 . . . . 12 LEU CD2 . 7117 1 130 . 1 1 12 12 LEU N N 15 124.6 0.2 . 1 . . . . 12 LEU N . 7117 1 131 . 1 1 13 13 ASN H H 1 8.41 0.02 . 1 . . . . 13 ASN HN . 7117 1 132 . 1 1 13 13 ASN HA H 1 4.66 0.02 . 1 . . . . 13 ASN HA . 7117 1 133 . 1 1 13 13 ASN HB2 H 1 2.89 0.02 . 2 . . . . 13 ASN HB2 . 7117 1 134 . 1 1 13 13 ASN HB3 H 1 2.80 0.02 . 2 . . . . 13 ASN HB3 . 7117 1 135 . 1 1 13 13 ASN HD21 H 1 7.55 0.02 . 2 . . . . 13 ASN HD21 . 7117 1 136 . 1 1 13 13 ASN HD22 H 1 6.85 0.02 . 2 . . . . 13 ASN HD22 . 7117 1 137 . 1 1 13 13 ASN C C 13 175.6 0.3 . 1 . . . . 13 ASN C . 7117 1 138 . 1 1 13 13 ASN CA C 13 53.6 0.3 . 1 . . . . 13 ASN CA . 7117 1 139 . 1 1 13 13 ASN CB C 13 38.4 0.3 . 1 . . . . 13 ASN CB . 7117 1 140 . 1 1 13 13 ASN CG C 13 177.7 0.3 . 1 . . . . 13 ASN CG . 7117 1 141 . 1 1 13 13 ASN N N 15 113.8 0.2 . 1 . . . . 13 ASN N . 7117 1 142 . 1 1 13 13 ASN ND2 N 15 112.9 0.2 . 1 . . . . 13 ASN ND2 . 7117 1 143 . 1 1 14 14 THR H H 1 7.32 0.02 . 1 . . . . 14 THR HN . 7117 1 144 . 1 1 14 14 THR HA H 1 4.56 0.02 . 1 . . . . 14 THR HA . 7117 1 145 . 1 1 14 14 THR HB H 1 4.43 0.02 . 1 . . . . 14 THR HB . 7117 1 146 . 1 1 14 14 THR HG21 H 1 1.06 0.02 . 1 . . . . 14 THR HG2 . 7117 1 147 . 1 1 14 14 THR HG22 H 1 1.06 0.02 . 1 . . . . 14 THR HG2 . 7117 1 148 . 1 1 14 14 THR HG23 H 1 1.06 0.02 . 1 . . . . 14 THR HG2 . 7117 1 149 . 1 1 14 14 THR C C 13 174.0 0.3 . 1 . . . . 14 THR C . 7117 1 150 . 1 1 14 14 THR CA C 13 60.5 0.3 . 1 . . . . 14 THR CA . 7117 1 151 . 1 1 14 14 THR CB C 13 68.8 0.3 . 1 . . . . 14 THR CB . 7117 1 152 . 1 1 14 14 THR CG2 C 13 21.4 0.3 . 1 . . . . 14 THR CG2 . 7117 1 153 . 1 1 14 14 THR N N 15 110.4 0.2 . 1 . . . . 14 THR N . 7117 1 154 . 1 1 15 15 GLN H H 1 8.15 0.02 . 1 . . . . 15 GLN HN . 7117 1 155 . 1 1 15 15 GLN HA H 1 4.50 0.02 . 1 . . . . 15 GLN HA . 7117 1 156 . 1 1 15 15 GLN HB2 H 1 2.01 0.02 . 2 . . . . 15 GLN HB2 . 7117 1 157 . 1 1 15 15 GLN HB3 H 1 1.93 0.02 . 2 . . . . 15 GLN HB3 . 7117 1 158 . 1 1 15 15 GLN HG2 H 1 2.42 0.02 . 1 . . . . 15 GLN HG2 . 7117 1 159 . 1 1 15 15 GLN HG3 H 1 2.42 0.02 . 1 . . . . 15 GLN HG3 . 7117 1 160 . 1 1 15 15 GLN HE21 H 1 7.32 0.02 . 2 . . . . 15 GLN HE21 . 7117 1 161 . 1 1 15 15 GLN HE22 H 1 6.78 0.02 . 2 . . . . 15 GLN HE22 . 7117 1 162 . 1 1 15 15 GLN C C 13 173.7 0.3 . 1 . . . . 15 GLN C . 7117 1 163 . 1 1 15 15 GLN CA C 13 55.0 0.3 . 1 . . . . 15 GLN CA . 7117 1 164 . 1 1 15 15 GLN CB C 13 28.8 0.3 . 1 . . . . 15 GLN CB . 7117 1 165 . 1 1 15 15 GLN CG C 13 34.1 0.3 . 1 . . . . 15 GLN CG . 7117 1 166 . 1 1 15 15 GLN CD C 13 180.2 0.3 . 1 . . . . 15 GLN CD . 7117 1 167 . 1 1 15 15 GLN N N 15 122.7 0.2 . 1 . . . . 15 GLN N . 7117 1 168 . 1 1 15 15 GLN NE2 N 15 111.0 0.2 . 1 . . . . 15 GLN NE2 . 7117 1 169 . 1 1 16 16 PRO HA H 1 4.55 0.02 . 1 . . . . 16 PRO HA . 7117 1 170 . 1 1 16 16 PRO HB2 H 1 2.35 0.02 . 2 . . . . 16 PRO HB2 . 7117 1 171 . 1 1 16 16 PRO HB3 H 1 2.00 0.02 . 2 . . . . 16 PRO HB3 . 7117 1 172 . 1 1 16 16 PRO HG2 H 1 1.94 0.02 . 1 . . . . 16 PRO HG2 . 7117 1 173 . 1 1 16 16 PRO HG3 H 1 2.07 0.02 . 1 . . . . 16 PRO HG3 . 7117 1 174 . 1 1 16 16 PRO HD2 H 1 3.76 0.02 . 2 . . . . 16 PRO HD2 . 7117 1 175 . 1 1 16 16 PRO HD3 H 1 3.78 0.02 . 2 . . . . 16 PRO HD3 . 7117 1 176 . 1 1 16 16 PRO C C 13 177.0 0.3 . 1 . . . . 16 PRO C . 7117 1 177 . 1 1 16 16 PRO CA C 13 62.2 0.3 . 1 . . . . 16 PRO CA . 7117 1 178 . 1 1 16 16 PRO CB C 13 32.7 0.3 . 1 . . . . 16 PRO CB . 7117 1 179 . 1 1 16 16 PRO CG C 13 27.1 0.3 . 1 . . . . 16 PRO CG . 7117 1 180 . 1 1 16 16 PRO CD C 13 50.6 0.3 . 1 . . . . 16 PRO CD . 7117 1 181 . 1 1 17 17 CYS H H 1 8.73 0.02 . 1 . . . . 17 CYS HN . 7117 1 182 . 1 1 17 17 CYS HA H 1 5.04 0.02 . 1 . . . . 17 CYS HA . 7117 1 183 . 1 1 17 17 CYS HB2 H 1 2.69 0.02 . 1 . . . . 17 CYS HB2 . 7117 1 184 . 1 1 17 17 CYS HB3 H 1 3.05 0.02 . 1 . . . . 17 CYS HB3 . 7117 1 185 . 1 1 17 17 CYS C C 13 176.2 0.3 . 1 . . . . 17 CYS C . 7117 1 186 . 1 1 17 17 CYS CA C 13 55.7 0.3 . 1 . . . . 17 CYS CA . 7117 1 187 . 1 1 17 17 CYS CB C 13 40.5 0.3 . 1 . . . . 17 CYS CB . 7117 1 188 . 1 1 17 17 CYS N N 15 117.8 0.2 . 1 . . . . 17 CYS N . 7117 1 189 . 1 1 18 18 CYS H H 1 9.62 0.02 . 1 . . . . 18 CYS HN . 7117 1 190 . 1 1 18 18 CYS HA H 1 4.52 0.02 . 1 . . . . 18 CYS HA . 7117 1 191 . 1 1 18 18 CYS HB2 H 1 2.54 0.02 . 1 . . . . 18 CYS HB2 . 7117 1 192 . 1 1 18 18 CYS HB3 H 1 3.24 0.02 . 1 . . . . 18 CYS HB3 . 7117 1 193 . 1 1 18 18 CYS C C 13 174.3 0.3 . 1 . . . . 18 CYS C . 7117 1 194 . 1 1 18 18 CYS CA C 13 54.1 0.3 . 1 . . . . 18 CYS CA . 7117 1 195 . 1 1 18 18 CYS CB C 13 40.7 0.3 . 1 . . . . 18 CYS CB . 7117 1 196 . 1 1 18 18 CYS N N 15 122.4 0.2 . 1 . . . . 18 CYS N . 7117 1 197 . 1 1 19 19 ASP H H 1 8.89 0.02 . 1 . . . . 19 ASP HN . 7117 1 198 . 1 1 19 19 ASP HA H 1 4.21 0.02 . 1 . . . . 19 ASP HA . 7117 1 199 . 1 1 19 19 ASP HB2 H 1 2.81 0.02 . 2 . . . . 19 ASP HB2 . 7117 1 200 . 1 1 19 19 ASP HB3 H 1 2.60 0.02 . 2 . . . . 19 ASP HB3 . 7117 1 201 . 1 1 19 19 ASP C C 13 174.8 0.3 . 1 . . . . 19 ASP C . 7117 1 202 . 1 1 19 19 ASP CA C 13 55.9 0.3 . 1 . . . . 19 ASP CA . 7117 1 203 . 1 1 19 19 ASP CB C 13 39.1 0.3 . 1 . . . . 19 ASP CB . 7117 1 204 . 1 1 19 19 ASP N N 15 117.0 0.2 . 1 . . . . 19 ASP N . 7117 1 205 . 1 1 20 20 ASP H H 1 8.55 0.02 . 1 . . . . 20 ASP HN . 7117 1 206 . 1 1 20 20 ASP HA H 1 4.49 0.02 . 1 . . . . 20 ASP HA . 7117 1 207 . 1 1 20 20 ASP HB2 H 1 2.79 0.02 . 1 . . . . 20 ASP HB2 . 7117 1 208 . 1 1 20 20 ASP HB3 H 1 2.92 0.02 . 1 . . . . 20 ASP HB3 . 7117 1 209 . 1 1 20 20 ASP C C 13 175.5 0.3 . 1 . . . . 20 ASP C . 7117 1 210 . 1 1 20 20 ASP CA C 13 55.0 0.3 . 1 . . . . 20 ASP CA . 7117 1 211 . 1 1 20 20 ASP CB C 13 39.8 0.3 . 1 . . . . 20 ASP CB . 7117 1 212 . 1 1 20 20 ASP N N 15 114.2 0.2 . 1 . . . . 20 ASP N . 7117 1 213 . 1 1 21 21 ALA H H 1 7.48 0.02 . 1 . . . . 21 ALA HN . 7117 1 214 . 1 1 21 21 ALA HA H 1 4.49 0.02 . 1 . . . . 21 ALA HA . 7117 1 215 . 1 1 21 21 ALA HB1 H 1 1.35 0.02 . 1 . . . . 21 ALA HB . 7117 1 216 . 1 1 21 21 ALA HB2 H 1 1.35 0.02 . 1 . . . . 21 ALA HB . 7117 1 217 . 1 1 21 21 ALA HB3 H 1 1.35 0.02 . 1 . . . . 21 ALA HB . 7117 1 218 . 1 1 21 21 ALA C C 13 175.9 0.3 . 1 . . . . 21 ALA C . 7117 1 219 . 1 1 21 21 ALA CA C 13 52.0 0.3 . 1 . . . . 21 ALA CA . 7117 1 220 . 1 1 21 21 ALA CB C 13 19.6 0.3 . 1 . . . . 21 ALA CB . 7117 1 221 . 1 1 21 21 ALA N N 15 121.2 0.2 . 1 . . . . 21 ALA N . 7117 1 222 . 1 1 22 22 THR H H 1 8.51 0.02 . 1 . . . . 22 THR HN . 7117 1 223 . 1 1 22 22 THR HA H 1 4.54 0.02 . 1 . . . . 22 THR HA . 7117 1 224 . 1 1 22 22 THR HB H 1 3.92 0.02 . 1 . . . . 22 THR HB . 7117 1 225 . 1 1 22 22 THR HG21 H 1 1.15 0.02 . 1 . . . . 22 THR HG2 . 7117 1 226 . 1 1 22 22 THR HG22 H 1 1.15 0.02 . 1 . . . . 22 THR HG2 . 7117 1 227 . 1 1 22 22 THR HG23 H 1 1.15 0.02 . 1 . . . . 22 THR HG2 . 7117 1 228 . 1 1 22 22 THR C C 13 175.6 0.3 . 1 . . . . 22 THR C . 7117 1 229 . 1 1 22 22 THR CA C 13 61.8 0.3 . 1 . . . . 22 THR CA . 7117 1 230 . 1 1 22 22 THR CB C 13 71.4 0.3 . 1 . . . . 22 THR CB . 7117 1 231 . 1 1 22 22 THR CG2 C 13 21.4 0.3 . 1 . . . . 22 THR CG2 . 7117 1 232 . 1 1 22 22 THR N N 15 113.5 0.2 . 1 . . . . 22 THR N . 7117 1 233 . 1 1 23 23 CYS H H 1 9.68 0.02 . 1 . . . . 23 CYS HN . 7117 1 234 . 1 1 23 23 CYS HA H 1 4.73 0.02 . 1 . . . . 23 CYS HA . 7117 1 235 . 1 1 23 23 CYS HB2 H 1 3.16 0.02 . 2 . . . . 23 CYS HB2 . 7117 1 236 . 1 1 23 23 CYS HB3 H 1 2.90 0.02 . 2 . . . . 23 CYS HB3 . 7117 1 237 . 1 1 23 23 CYS C C 13 172.9 0.3 . 1 . . . . 23 CYS C . 7117 1 238 . 1 1 23 23 CYS CA C 13 56.9 0.3 . 1 . . . . 23 CYS CA . 7117 1 239 . 1 1 23 23 CYS CB C 13 38.5 0.3 . 1 . . . . 23 CYS CB . 7117 1 240 . 1 1 23 23 CYS N N 15 131.8 0.2 . 1 . . . . 23 CYS N . 7117 1 241 . 1 1 24 24 THR H H 1 9.30 0.02 . 1 . . . . 24 THR HN . 7117 1 242 . 1 1 24 24 THR HA H 1 4.34 0.02 . 1 . . . . 24 THR HA . 7117 1 243 . 1 1 24 24 THR HB H 1 4.22 0.02 . 1 . . . . 24 THR HB . 7117 1 244 . 1 1 24 24 THR HG21 H 1 1.27 0.02 . 1 . . . . 24 THR HG2 . 7117 1 245 . 1 1 24 24 THR HG22 H 1 1.27 0.02 . 1 . . . . 24 THR HG2 . 7117 1 246 . 1 1 24 24 THR HG23 H 1 1.27 0.02 . 1 . . . . 24 THR HG2 . 7117 1 247 . 1 1 24 24 THR C C 13 172.6 0.3 . 1 . . . . 24 THR C . 7117 1 248 . 1 1 24 24 THR CA C 13 63.8 0.3 . 1 . . . . 24 THR CA . 7117 1 249 . 1 1 24 24 THR CB C 13 71.4 0.3 . 1 . . . . 24 THR CB . 7117 1 250 . 1 1 24 24 THR CG2 C 13 20.1 0.3 . 1 . . . . 24 THR CG2 . 7117 1 251 . 1 1 24 24 THR N N 15 129.8 0.2 . 1 . . . . 24 THR N . 7117 1 252 . 1 1 25 25 GLN H H 1 8.73 0.02 . 1 . . . . 25 GLN HN . 7117 1 253 . 1 1 25 25 GLN HA H 1 3.70 0.02 . 1 . . . . 25 GLN HA . 7117 1 254 . 1 1 25 25 GLN HB2 H 1 1.90 0.02 . 2 . . . . 25 GLN HB2 . 7117 1 255 . 1 1 25 25 GLN HB3 H 1 1.81 0.02 . 2 . . . . 25 GLN HB3 . 7117 1 256 . 1 1 25 25 GLN HG2 H 1 1.92 0.02 . 2 . . . . 25 GLN HG2 . 7117 1 257 . 1 1 25 25 GLN HG3 H 1 1.73 0.02 . 2 . . . . 25 GLN HG3 . 7117 1 258 . 1 1 25 25 GLN HE21 H 1 7.24 0.02 . 2 . . . . 25 GLN HE21 . 7117 1 259 . 1 1 25 25 GLN HE22 H 1 6.94 0.02 . 2 . . . . 25 GLN HE22 . 7117 1 260 . 1 1 25 25 GLN C C 13 174.7 0.3 . 1 . . . . 25 GLN C . 7117 1 261 . 1 1 25 25 GLN CA C 13 56.2 0.3 . 1 . . . . 25 GLN CA . 7117 1 262 . 1 1 25 25 GLN CB C 13 29.7 0.3 . 1 . . . . 25 GLN CB . 7117 1 263 . 1 1 25 25 GLN CG C 13 34.5 0.3 . 1 . . . . 25 GLN CG . 7117 1 264 . 1 1 25 25 GLN CD C 13 179.9 0.3 . 1 . . . . 25 GLN CD . 7117 1 265 . 1 1 25 25 GLN N N 15 127.8 0.2 . 1 . . . . 25 GLN N . 7117 1 266 . 1 1 25 25 GLN NE2 N 15 111.6 0.2 . 1 . . . . 25 GLN NE2 . 7117 1 267 . 1 1 26 26 GLU H H 1 9.13 0.02 . 1 . . . . 26 GLU HN . 7117 1 268 . 1 1 26 26 GLU HA H 1 4.59 0.02 . 1 . . . . 26 GLU HA . 7117 1 269 . 1 1 26 26 GLU HB2 H 1 1.75 0.02 . 1 . . . . 26 GLU HB2 . 7117 1 270 . 1 1 26 26 GLU HB3 H 1 2.00 0.02 . 1 . . . . 26 GLU HB3 . 7117 1 271 . 1 1 26 26 GLU HG2 H 1 2.20 0.02 . 2 . . . . 26 GLU HG2 . 7117 1 272 . 1 1 26 26 GLU HG3 H 1 2.19 0.02 . 2 . . . . 26 GLU HG3 . 7117 1 273 . 1 1 26 26 GLU C C 13 174.8 0.3 . 1 . . . . 26 GLU C . 7117 1 274 . 1 1 26 26 GLU CA C 13 54.6 0.3 . 1 . . . . 26 GLU CA . 7117 1 275 . 1 1 26 26 GLU CB C 13 33.7 0.3 . 1 . . . . 26 GLU CB . 7117 1 276 . 1 1 26 26 GLU CG C 13 36.4 0.3 . 1 . . . . 26 GLU CG . 7117 1 277 . 1 1 26 26 GLU N N 15 128.0 0.2 . 1 . . . . 26 GLU N . 7117 1 278 . 1 1 27 27 ARG H H 1 8.29 0.02 . 1 . . . . 27 ARG HN . 7117 1 279 . 1 1 27 27 ARG HA H 1 5.01 0.02 . 1 . . . . 27 ARG HA . 7117 1 280 . 1 1 27 27 ARG HB2 H 1 1.65 0.02 . 2 . . . . 27 ARG HB2 . 7117 1 281 . 1 1 27 27 ARG HB3 H 1 1.63 0.02 . 2 . . . . 27 ARG HB3 . 7117 1 282 . 1 1 27 27 ARG HG2 H 1 1.47 0.02 . 2 . . . . 27 ARG HG2 . 7117 1 283 . 1 1 27 27 ARG HG3 H 1 1.54 0.02 . 2 . . . . 27 ARG HG3 . 7117 1 284 . 1 1 27 27 ARG HD2 H 1 3.07 0.02 . 2 . . . . 27 ARG HD2 . 7117 1 285 . 1 1 27 27 ARG HD3 H 1 3.08 0.02 . 2 . . . . 27 ARG HD3 . 7117 1 286 . 1 1 27 27 ARG HE H 1 7.11 0.02 . 1 . . . . 27 ARG HE . 7117 1 287 . 1 1 27 27 ARG C C 13 176.6 0.3 . 1 . . . . 27 ARG C . 7117 1 288 . 1 1 27 27 ARG CA C 13 54.6 0.3 . 1 . . . . 27 ARG CA . 7117 1 289 . 1 1 27 27 ARG CB C 13 32.7 0.3 . 1 . . . . 27 ARG CB . 7117 1 290 . 1 1 27 27 ARG CG C 13 27.3 0.3 . 1 . . . . 27 ARG CG . 7117 1 291 . 1 1 27 27 ARG CD C 13 43.4 0.3 . 1 . . . . 27 ARG CD . 7117 1 292 . 1 1 27 27 ARG N N 15 119.9 0.2 . 1 . . . . 27 ARG N . 7117 1 293 . 1 1 27 27 ARG NE N 15 112.6 0.2 . 1 . . . . 27 ARG NE . 7117 1 294 . 1 1 28 28 ASN H H 1 8.65 0.02 . 1 . . . . 28 ASN HN . 7117 1 295 . 1 1 28 28 ASN HA H 1 4.87 0.02 . 1 . . . . 28 ASN HA . 7117 1 296 . 1 1 28 28 ASN HB2 H 1 3.41 0.02 . 1 . . . . 28 ASN HB2 . 7117 1 297 . 1 1 28 28 ASN HB3 H 1 2.90 0.02 . 1 . . . . 28 ASN HB3 . 7117 1 298 . 1 1 28 28 ASN HD21 H 1 7.72 0.02 . 2 . . . . 28 ASN HD21 . 7117 1 299 . 1 1 28 28 ASN HD22 H 1 7.20 0.02 . 2 . . . . 28 ASN HD22 . 7117 1 300 . 1 1 28 28 ASN C C 13 177.1 0.3 . 1 . . . . 28 ASN C . 7117 1 301 . 1 1 28 28 ASN CA C 13 50.9 0.3 . 1 . . . . 28 ASN CA . 7117 1 302 . 1 1 28 28 ASN CB C 13 39.0 0.3 . 1 . . . . 28 ASN CB . 7117 1 303 . 1 1 28 28 ASN CG C 13 177.0 0.3 . 1 . . . . 28 ASN CG . 7117 1 304 . 1 1 28 28 ASN N N 15 122.3 0.2 . 1 . . . . 28 ASN N . 7117 1 305 . 1 1 28 28 ASN ND2 N 15 112.3 0.2 . 1 . . . . 28 ASN ND2 . 7117 1 306 . 1 1 29 29 GLU H H 1 9.20 0.02 . 1 . . . . 29 GLU HN . 7117 1 307 . 1 1 29 29 GLU HA H 1 4.15 0.02 . 1 . . . . 29 GLU HA . 7117 1 308 . 1 1 29 29 GLU HB2 H 1 2.05 0.02 . 2 . . . . 29 GLU HB2 . 7117 1 309 . 1 1 29 29 GLU HB3 H 1 2.03 0.02 . 2 . . . . 29 GLU HB3 . 7117 1 310 . 1 1 29 29 GLU HG2 H 1 2.29 0.02 . 2 . . . . 29 GLU HG2 . 7117 1 311 . 1 1 29 29 GLU HG3 H 1 2.26 0.02 . 2 . . . . 29 GLU HG3 . 7117 1 312 . 1 1 29 29 GLU C C 13 176.7 0.3 . 1 . . . . 29 GLU C . 7117 1 313 . 1 1 29 29 GLU CA C 13 58.7 0.3 . 1 . . . . 29 GLU CA . 7117 1 314 . 1 1 29 29 GLU CB C 13 29.1 0.3 . 1 . . . . 29 GLU CB . 7117 1 315 . 1 1 29 29 GLU CG C 13 35.7 0.3 . 1 . . . . 29 GLU CG . 7117 1 316 . 1 1 29 29 GLU N N 15 119.6 0.2 . 1 . . . . 29 GLU N . 7117 1 317 . 1 1 30 30 ASN H H 1 7.80 0.02 . 1 . . . . 30 ASN HN . 7117 1 318 . 1 1 30 30 ASN HA H 1 4.79 0.02 . 1 . . . . 30 ASN HA . 7117 1 319 . 1 1 30 30 ASN HB2 H 1 2.56 0.02 . 1 . . . . 30 ASN HB2 . 7117 1 320 . 1 1 30 30 ASN HB3 H 1 2.89 0.02 . 1 . . . . 30 ASN HB3 . 7117 1 321 . 1 1 30 30 ASN HD21 H 1 7.57 0.02 . 2 . . . . 30 ASN HD21 . 7117 1 322 . 1 1 30 30 ASN HD22 H 1 6.97 0.02 . 2 . . . . 30 ASN HD22 . 7117 1 323 . 1 1 30 30 ASN C C 13 175.3 0.3 . 1 . . . . 30 ASN C . 7117 1 324 . 1 1 30 30 ASN CA C 13 52.7 0.3 . 1 . . . . 30 ASN CA . 7117 1 325 . 1 1 30 30 ASN CB C 13 39.1 0.3 . 1 . . . . 30 ASN CB . 7117 1 326 . 1 1 30 30 ASN CG C 13 177.0 0.3 . 1 . . . . 30 ASN CG . 7117 1 327 . 1 1 30 30 ASN N N 15 116.2 0.2 . 1 . . . . 30 ASN N . 7117 1 328 . 1 1 30 30 ASN ND2 N 15 112.5 0.2 . 1 . . . . 30 ASN ND2 . 7117 1 329 . 1 1 31 31 GLY H H 1 8.21 0.02 . 1 . . . . 31 GLY HN . 7117 1 330 . 1 1 31 31 GLY HA2 H 1 4.16 0.02 . 2 . . . . 31 GLY HA1 . 7117 1 331 . 1 1 31 31 GLY HA3 H 1 3.62 0.02 . 2 . . . . 31 GLY HA2 . 7117 1 332 . 1 1 31 31 GLY C C 13 174.2 0.3 . 1 . . . . 31 GLY C . 7117 1 333 . 1 1 31 31 GLY CA C 13 45.3 0.3 . 1 . . . . 31 GLY CA . 7117 1 334 . 1 1 31 31 GLY N N 15 107.0 0.2 . 1 . . . . 31 GLY N . 7117 1 335 . 1 1 32 32 HIS H H 1 7.95 0.02 . 1 . . . . 32 HIS HN . 7117 1 336 . 1 1 32 32 HIS HA H 1 4.87 0.02 . 1 . . . . 32 HIS HA . 7117 1 337 . 1 1 32 32 HIS HB2 H 1 3.24 0.02 . 2 . . . . 32 HIS HB2 . 7117 1 338 . 1 1 32 32 HIS HB3 H 1 3.08 0.02 . 2 . . . . 32 HIS HB3 . 7117 1 339 . 1 1 32 32 HIS C C 13 174.5 0.3 . 1 . . . . 32 HIS C . 7117 1 340 . 1 1 32 32 HIS CA C 13 54.3 0.3 . 1 . . . . 32 HIS CA . 7117 1 341 . 1 1 32 32 HIS CB C 13 30.8 0.3 . 1 . . . . 32 HIS CB . 7117 1 342 . 1 1 32 32 HIS N N 15 119.4 0.2 . 1 . . . . 32 HIS N . 7117 1 343 . 1 1 33 33 THR H H 1 8.77 0.02 . 1 . . . . 33 THR HN . 7117 1 344 . 1 1 33 33 THR HA H 1 4.66 0.02 . 1 . . . . 33 THR HA . 7117 1 345 . 1 1 33 33 THR HB H 1 3.99 0.02 . 1 . . . . 33 THR HB . 7117 1 346 . 1 1 33 33 THR HG21 H 1 1.08 0.02 . 1 . . . . 33 THR HG2 . 7117 1 347 . 1 1 33 33 THR HG22 H 1 1.08 0.02 . 1 . . . . 33 THR HG2 . 7117 1 348 . 1 1 33 33 THR HG23 H 1 1.08 0.02 . 1 . . . . 33 THR HG2 . 7117 1 349 . 1 1 33 33 THR C C 13 174.0 0.3 . 1 . . . . 33 THR C . 7117 1 350 . 1 1 33 33 THR CA C 13 63.6 0.3 . 1 . . . . 33 THR CA . 7117 1 351 . 1 1 33 33 THR CB C 13 69.2 0.3 . 1 . . . . 33 THR CB . 7117 1 352 . 1 1 33 33 THR CG2 C 13 22.3 0.3 . 1 . . . . 33 THR CG2 . 7117 1 353 . 1 1 33 33 THR N N 15 120.3 0.2 . 1 . . . . 33 THR N . 7117 1 354 . 1 1 34 34 VAL H H 1 8.69 0.02 . 1 . . . . 34 VAL HN . 7117 1 355 . 1 1 34 34 VAL HA H 1 4.60 0.02 . 1 . . . . 34 VAL HA . 7117 1 356 . 1 1 34 34 VAL HB H 1 2.22 0.02 . 1 . . . . 34 VAL HB . 7117 1 357 . 1 1 34 34 VAL HG11 H 1 0.95 0.02 . 1 . . . . 34 VAL HG1 . 7117 1 358 . 1 1 34 34 VAL HG12 H 1 0.95 0.02 . 1 . . . . 34 VAL HG1 . 7117 1 359 . 1 1 34 34 VAL HG13 H 1 0.95 0.02 . 1 . . . . 34 VAL HG1 . 7117 1 360 . 1 1 34 34 VAL HG21 H 1 0.87 0.02 . 1 . . . . 34 VAL HG2 . 7117 1 361 . 1 1 34 34 VAL HG22 H 1 0.87 0.02 . 1 . . . . 34 VAL HG2 . 7117 1 362 . 1 1 34 34 VAL HG23 H 1 0.87 0.02 . 1 . . . . 34 VAL HG2 . 7117 1 363 . 1 1 34 34 VAL C C 13 172.5 0.3 . 1 . . . . 34 VAL C . 7117 1 364 . 1 1 34 34 VAL CA C 13 60.0 0.3 . 1 . . . . 34 VAL CA . 7117 1 365 . 1 1 34 34 VAL CB C 13 35.6 0.3 . 1 . . . . 34 VAL CB . 7117 1 366 . 1 1 34 34 VAL CG1 C 13 22.3 0.3 . 1 . . . . 34 VAL CG1 . 7117 1 367 . 1 1 34 34 VAL CG2 C 13 19.3 0.3 . 1 . . . . 34 VAL CG2 . 7117 1 368 . 1 1 34 34 VAL N N 15 123.3 0.2 . 1 . . . . 34 VAL N . 7117 1 369 . 1 1 35 35 TYR H H 1 7.97 0.02 . 1 . . . . 35 TYR HN . 7117 1 370 . 1 1 35 35 TYR HA H 1 5.45 0.02 . 1 . . . . 35 TYR HA . 7117 1 371 . 1 1 35 35 TYR HB2 H 1 2.95 0.02 . 1 . . . . 35 TYR HB2 . 7117 1 372 . 1 1 35 35 TYR HB3 H 1 2.73 0.02 . 1 . . . . 35 TYR HB3 . 7117 1 373 . 1 1 35 35 TYR HD1 H 1 6.94 0.02 . 1 . . . . 35 TYR HD1 . 7117 1 374 . 1 1 35 35 TYR HD2 H 1 6.94 0.02 . 1 . . . . 35 TYR HD2 . 7117 1 375 . 1 1 35 35 TYR HE1 H 1 6.81 0.02 . 1 . . . . 35 TYR HE1 . 7117 1 376 . 1 1 35 35 TYR HE2 H 1 6.81 0.02 . 1 . . . . 35 TYR HE2 . 7117 1 377 . 1 1 35 35 TYR C C 13 176.0 0.3 . 1 . . . . 35 TYR C . 7117 1 378 . 1 1 35 35 TYR CA C 13 56.6 0.3 . 1 . . . . 35 TYR CA . 7117 1 379 . 1 1 35 35 TYR CB C 13 41.4 0.3 . 1 . . . . 35 TYR CB . 7117 1 380 . 1 1 35 35 TYR N N 15 119.2 0.2 . 1 . . . . 35 TYR N . 7117 1 381 . 1 1 36 36 TYR H H 1 8.56 0.02 . 1 . . . . 36 TYR HN . 7117 1 382 . 1 1 36 36 TYR HA H 1 4.89 0.02 . 1 . . . . 36 TYR HA . 7117 1 383 . 1 1 36 36 TYR HB2 H 1 2.50 0.02 . 2 . . . . 36 TYR HB2 . 7117 1 384 . 1 1 36 36 TYR HB3 H 1 2.45 0.02 . 2 . . . . 36 TYR HB3 . 7117 1 385 . 1 1 36 36 TYR HD1 H 1 6.66 0.02 . 1 . . . . 36 TYR HD1 . 7117 1 386 . 1 1 36 36 TYR HD2 H 1 6.66 0.02 . 1 . . . . 36 TYR HD2 . 7117 1 387 . 1 1 36 36 TYR HE1 H 1 6.65 0.02 . 1 . . . . 36 TYR HE1 . 7117 1 388 . 1 1 36 36 TYR HE2 H 1 6.65 0.02 . 1 . . . . 36 TYR HE2 . 7117 1 389 . 1 1 36 36 TYR C C 13 177.0 0.3 . 1 . . . . 36 TYR C . 7117 1 390 . 1 1 36 36 TYR CA C 13 57.1 0.3 . 1 . . . . 36 TYR CA . 7117 1 391 . 1 1 36 36 TYR CB C 13 44.3 0.3 . 1 . . . . 36 TYR CB . 7117 1 392 . 1 1 36 36 TYR N N 15 120.4 0.2 . 1 . . . . 36 TYR N . 7117 1 393 . 1 1 37 37 CYS H H 1 8.71 0.02 . 1 . . . . 37 CYS HN . 7117 1 394 . 1 1 37 37 CYS HA H 1 4.92 0.02 . 1 . . . . 37 CYS HA . 7117 1 395 . 1 1 37 37 CYS HB2 H 1 3.21 0.02 . 1 . . . . 37 CYS HB2 . 7117 1 396 . 1 1 37 37 CYS HB3 H 1 2.71 0.02 . 1 . . . . 37 CYS HB3 . 7117 1 397 . 1 1 37 37 CYS C C 13 175.3 0.3 . 1 . . . . 37 CYS C . 7117 1 398 . 1 1 37 37 CYS CA C 13 55.9 0.3 . 1 . . . . 37 CYS CA . 7117 1 399 . 1 1 37 37 CYS CB C 13 40.7 0.3 . 1 . . . . 37 CYS CB . 7117 1 400 . 1 1 37 37 CYS N N 15 121.4 0.2 . 1 . . . . 37 CYS N . 7117 1 401 . 1 1 38 38 ARG H H 1 8.92 0.02 . 1 . . . . 38 ARG HN . 7117 1 402 . 1 1 38 38 ARG HA H 1 4.99 0.02 . 1 . . . . 38 ARG HA . 7117 1 403 . 1 1 38 38 ARG HB2 H 1 2.03 0.02 . 2 . . . . 38 ARG HB2 . 7117 1 404 . 1 1 38 38 ARG HB3 H 1 2.04 0.02 . 2 . . . . 38 ARG HB3 . 7117 1 405 . 1 1 38 38 ARG HG2 H 1 1.72 0.02 . 2 . . . . 38 ARG HG2 . 7117 1 406 . 1 1 38 38 ARG HG3 H 1 1.75 0.02 . 2 . . . . 38 ARG HG3 . 7117 1 407 . 1 1 38 38 ARG HD2 H 1 2.99 0.02 . 1 . . . . 38 ARG HD2 . 7117 1 408 . 1 1 38 38 ARG HD3 H 1 3.58 0.02 . 1 . . . . 38 ARG HD3 . 7117 1 409 . 1 1 38 38 ARG HE H 1 8.48 0.02 . 1 . . . . 38 ARG HE . 7117 1 410 . 1 1 38 38 ARG C C 13 175.3 0.3 . 1 . . . . 38 ARG C . 7117 1 411 . 1 1 38 38 ARG CA C 13 53.0 0.3 . 1 . . . . 38 ARG CA . 7117 1 412 . 1 1 38 38 ARG CB C 13 33.4 0.3 . 1 . . . . 38 ARG CB . 7117 1 413 . 1 1 38 38 ARG CG C 13 25.5 0.3 . 1 . . . . 38 ARG CG . 7117 1 414 . 1 1 38 38 ARG CD C 13 43.0 0.3 . 1 . . . . 38 ARG CD . 7117 1 415 . 1 1 38 38 ARG N N 15 124.5 0.2 . 1 . . . . 38 ARG N . 7117 1 416 . 1 1 38 38 ARG NE N 15 114.6 0.2 . 1 . . . . 38 ARG NE . 7117 1 417 . 1 1 39 39 ALA H H 1 8.65 0.02 . 1 . . . . 39 ALA HN . 7117 1 418 . 1 1 39 39 ALA HA H 1 4.22 0.02 . 1 . . . . 39 ALA HA . 7117 1 419 . 1 1 39 39 ALA HB1 H 1 1.36 0.02 . 1 . . . . 39 ALA HB . 7117 1 420 . 1 1 39 39 ALA HB2 H 1 1.36 0.02 . 1 . . . . 39 ALA HB . 7117 1 421 . 1 1 39 39 ALA HB3 H 1 1.36 0.02 . 1 . . . . 39 ALA HB . 7117 1 422 . 1 1 39 39 ALA C C 13 175.3 0.3 . 1 . . . . 39 ALA C . 7117 1 423 . 1 1 39 39 ALA CA C 13 53.6 0.3 . 1 . . . . 39 ALA CA . 7117 1 424 . 1 1 39 39 ALA CB C 13 20.2 0.3 . 1 . . . . 39 ALA CB . 7117 1 425 . 1 1 39 39 ALA N N 15 132.7 0.2 . 1 . . . . 39 ALA N . 7117 1 stop_ save_