data_16667 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16667 _Entry.Title ; Structure of the insecticidal toxin TaITX-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-01-07 _Entry.Accession_date 2010-01-07 _Entry.Last_release_date 2015-06-19 _Entry.Original_release_date 2015-06-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 25 STRUCTURES' _Entry.Details 'Structure of the insecticidal neurotoxin TaITX-1 determined using heteronuclear NMR' _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 Mehdi Mobli N. . . 16667 2 Glenn King . F. . 16667 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16667 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'crustacean hyperglycemic hormone' . 16667 'insecticidal toxin' . 16667 'molt-inhibiting hormone' . 16667 neurotoxin . 16667 'spider toxin' . 16667 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16667 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 16667 '15N chemical shifts' 55 16667 '1H chemical shifts' 314 16667 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 . . 2015-06-19 . original BMRB . 16667 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16667 _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 ; Weaponization of a hormone: recruitment of hyperglycemic hormone into the venom of spiders ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _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 Mehdi Mobli N. . . 16667 1 2 Lena Grimm . L. . 16667 1 3 Chek-Fong Low . . . 16667 1 4 Herzig Volker . . . 16667 1 5 Fry Bryan . G. . 16667 1 6 Glenn King . F. . 16667 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16667 _Assembly.ID 1 _Assembly.Name TaITX-1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Ta1a 1 $Ta1a A . yes native no no . . . 16667 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 16667 1 2 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 16667 1 3 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . 16667 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ta1a _Entity.Sf_category entity _Entity.Sf_framecode Ta1a _Entity.Entry_ID 16667 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ta1a _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 ; SEPDEICRARMTHKEFNYKS NVCNGCGDQVAACEAECFRN DVYTACHEAQK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue Ser1 is a non-native residue resulting from TEV protease cleavage.' _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5781.414 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP O46166 . TaITX-1 . . . . . . . . . . . . . . 16667 1 2 yes ArachnoServer AS000349 . U1-agatoxin-Ta1a . . . . . . . . . . . . . . 16667 1 3 no PDB 2KSL . "Structure Of The Insecticidal Toxin Taitx-1" . . . . . 100.00 51 100.00 100.00 1.57e-28 . . . . 16667 1 4 no EMBL CAA11839 . "ITX-1 [Eratigena agrestis]" . . . . . 98.04 68 100.00 100.00 6.07e-28 . . . . 16667 1 5 no SP O46166 . "RecName: Full=U1-agatoxin-Ta1a; Short=U1-AGTX-Ta1a; AltName: Full=Insecticidal toxin 1; Short=TaITX-1; Flags: Precursor" . . . . . 98.04 68 100.00 100.00 6.07e-28 . . . . 16667 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'insecticidal neurotoxin' 16667 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 . SER . 16667 1 2 . GLU . 16667 1 3 . PRO . 16667 1 4 . ASP . 16667 1 5 . GLU . 16667 1 6 . ILE . 16667 1 7 . CYS . 16667 1 8 . ARG . 16667 1 9 . ALA . 16667 1 10 . ARG . 16667 1 11 . MET . 16667 1 12 . THR . 16667 1 13 . HIS . 16667 1 14 . LYS . 16667 1 15 . GLU . 16667 1 16 . PHE . 16667 1 17 . ASN . 16667 1 18 . TYR . 16667 1 19 . LYS . 16667 1 20 . SER . 16667 1 21 . ASN . 16667 1 22 . VAL . 16667 1 23 . CYS . 16667 1 24 . ASN . 16667 1 25 . GLY . 16667 1 26 . CYS . 16667 1 27 . GLY . 16667 1 28 . ASP . 16667 1 29 . GLN . 16667 1 30 . VAL . 16667 1 31 . ALA . 16667 1 32 . ALA . 16667 1 33 . CYS . 16667 1 34 . GLU . 16667 1 35 . ALA . 16667 1 36 . GLU . 16667 1 37 . CYS . 16667 1 38 . PHE . 16667 1 39 . ARG . 16667 1 40 . ASN . 16667 1 41 . ASP . 16667 1 42 . VAL . 16667 1 43 . TYR . 16667 1 44 . THR . 16667 1 45 . ALA . 16667 1 46 . CYS . 16667 1 47 . HIS . 16667 1 48 . GLU . 16667 1 49 . ALA . 16667 1 50 . GLN . 16667 1 51 . LYS . 16667 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 . SER 1 1 16667 1 . GLU 2 2 16667 1 . PRO 3 3 16667 1 . ASP 4 4 16667 1 . GLU 5 5 16667 1 . ILE 6 6 16667 1 . CYS 7 7 16667 1 . ARG 8 8 16667 1 . ALA 9 9 16667 1 . ARG 10 10 16667 1 . MET 11 11 16667 1 . THR 12 12 16667 1 . HIS 13 13 16667 1 . LYS 14 14 16667 1 . GLU 15 15 16667 1 . PHE 16 16 16667 1 . ASN 17 17 16667 1 . TYR 18 18 16667 1 . LYS 19 19 16667 1 . SER 20 20 16667 1 . ASN 21 21 16667 1 . VAL 22 22 16667 1 . CYS 23 23 16667 1 . ASN 24 24 16667 1 . GLY 25 25 16667 1 . CYS 26 26 16667 1 . GLY 27 27 16667 1 . ASP 28 28 16667 1 . GLN 29 29 16667 1 . VAL 30 30 16667 1 . ALA 31 31 16667 1 . ALA 32 32 16667 1 . CYS 33 33 16667 1 . GLU 34 34 16667 1 . ALA 35 35 16667 1 . GLU 36 36 16667 1 . CYS 37 37 16667 1 . PHE 38 38 16667 1 . ARG 39 39 16667 1 . ASN 40 40 16667 1 . ASP 41 41 16667 1 . VAL 42 42 16667 1 . TYR 43 43 16667 1 . THR 44 44 16667 1 . ALA 45 45 16667 1 . CYS 46 46 16667 1 . HIS 47 47 16667 1 . GLU 48 48 16667 1 . ALA 49 49 16667 1 . GLN 50 50 16667 1 . LYS 51 51 16667 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 16667 _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 $Ta1a . 73900 organism . 'Tegenaria agrestis' 'Hobo spider' . . Eukaryota Metazoa Tegenaria agrestis . . . . . . . . . . . . 'This toxin is from the North American Hobo spider (Tegenaria agrestis)' 16667 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 16667 _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 $Ta1a . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . n/a . . 'The toxin was produced by overexpression in the periplasm of Escherichia coli.' 16667 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16667 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Ta1a '[U-100% 13C; U-100% 15N]' . . 1 $Ta1a . . 150 . . uM . . . . 16667 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16667 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16667 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16667 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Ta1a '[U-100% 13C; U-100% 15N]' . . 1 $Ta1a . . 150 . . uM . . . . 16667 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16667 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16667 _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' 1 . mM 16667 1 pH 4.4 . pH 16667 1 pressure 1 . atm 16667 1 temperature 298 . K 16667 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16667 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details 'CYANA was used for automated NOESY assignment and for structure calculation' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P.GUNTERT ET AL.' . . 16667 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NOESY assignment' 16667 1 refinement 16667 1 'structure solution' 16667 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16667 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Spectrometer is equipped with a cryogenically cooled probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 16667 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 'Spectrometer is equipped with a cryogenically cooled probe' . . 16667 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 16667 _Experiment_list.ID 1 _Experiment_list.Details 'Mixing times were 200 ms (3D NOESY) and 12 ms (4D HCC(CO)NH).' 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 CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16667 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16667 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16667 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16667 1 5 '4D HCC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16667 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16667 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16667 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16667 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16667 1 H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . . . . . 16667 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16667 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16667 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 '3D CBCA(CO)NH' . . . 16667 1 2 '3D HNCACB' . . . 16667 1 3 '3D HNCO' . . . 16667 1 4 '3D 1H-15N NOESY' . . . 16667 1 5 '4D HCC(CO)NH' . . . 16667 1 7 '3D 1H-13C NOESY' . . . 16667 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CYANA . . 16667 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 SER HA H 1 4.190 0.030 . 1 . . . . 1 SER HA . 16667 1 2 . 1 1 1 1 SER HB2 H 1 4.004 0.030 . 2 . . . . 1 SER HB2 . 16667 1 3 . 1 1 1 1 SER HB3 H 1 3.900 0.030 . 2 . . . . 1 SER HB3 . 16667 1 4 . 1 1 1 1 SER C C 13 170.583 0.300 . 1 . . . . 1 SER C . 16667 1 5 . 1 1 1 1 SER CA C 13 57.235 0.300 . 1 . . . . 1 SER CA . 16667 1 6 . 1 1 1 1 SER CB C 13 62.851 0.300 . 1 . . . . 1 SER CB . 16667 1 7 . 1 1 2 2 GLU H H 1 8.824 0.030 . 1 . . . . 2 GLU H . 16667 1 8 . 1 1 2 2 GLU HA H 1 4.708 0.030 . 1 . . . . 2 GLU HA . 16667 1 9 . 1 1 2 2 GLU HB2 H 1 2.173 0.030 . 2 . . . . 2 GLU HB2 . 16667 1 10 . 1 1 2 2 GLU HB3 H 1 1.941 0.030 . 2 . . . . 2 GLU HB3 . 16667 1 11 . 1 1 2 2 GLU HG2 H 1 2.436 0.030 . 2 . . . . 2 GLU HG2 . 16667 1 12 . 1 1 2 2 GLU HG3 H 1 1.919 0.030 . 2 . . . . 2 GLU HG3 . 16667 1 13 . 1 1 2 2 GLU CA C 13 54.726 0.300 . 1 . . . . 2 GLU CA . 16667 1 14 . 1 1 2 2 GLU CB C 13 29.336 0.300 . 1 . . . . 2 GLU CB . 16667 1 15 . 1 1 2 2 GLU CG C 13 34.668 0.300 . 1 . . . . 2 GLU CG . 16667 1 16 . 1 1 2 2 GLU N N 15 122.161 0.300 . 1 . . . . 2 GLU N . 16667 1 17 . 1 1 3 3 PRO HA H 1 4.354 0.030 . 1 . . . . 3 PRO HA . 16667 1 18 . 1 1 3 3 PRO HB2 H 1 2.349 0.030 . 2 . . . . 3 PRO HB2 . 16667 1 19 . 1 1 3 3 PRO HB3 H 1 1.896 0.030 . 2 . . . . 3 PRO HB3 . 16667 1 20 . 1 1 3 3 PRO HD2 H 1 3.825 0.030 . 2 . . . . 3 PRO HD2 . 16667 1 21 . 1 1 3 3 PRO HD3 H 1 3.726 0.030 . 2 . . . . 3 PRO HD3 . 16667 1 22 . 1 1 3 3 PRO HG2 H 1 2.068 0.030 . 2 . . . . 3 PRO HG2 . 16667 1 23 . 1 1 3 3 PRO HG3 H 1 1.935 0.030 . 2 . . . . 3 PRO HG3 . 16667 1 24 . 1 1 3 3 PRO C C 13 176.901 0.300 . 1 . . . . 3 PRO C . 16667 1 25 . 1 1 3 3 PRO CA C 13 63.817 0.300 . 1 . . . . 3 PRO CA . 16667 1 26 . 1 1 3 3 PRO CB C 13 32.167 0.300 . 1 . . . . 3 PRO CB . 16667 1 27 . 1 1 3 3 PRO CD C 13 50.637 0.300 . 1 . . . . 3 PRO CD . 16667 1 28 . 1 1 3 3 PRO CG C 13 27.608 0.300 . 1 . . . . 3 PRO CG . 16667 1 29 . 1 1 4 4 ASP H H 1 8.398 0.030 . 1 . . . . 4 ASP H . 16667 1 30 . 1 1 4 4 ASP HA H 1 4.524 0.030 . 1 . . . . 4 ASP HA . 16667 1 31 . 1 1 4 4 ASP HB2 H 1 2.801 0.030 . 2 . . . . 4 ASP HB2 . 16667 1 32 . 1 1 4 4 ASP HB3 H 1 2.744 0.030 . 2 . . . . 4 ASP HB3 . 16667 1 33 . 1 1 4 4 ASP C C 13 176.866 0.300 . 1 . . . . 4 ASP C . 16667 1 34 . 1 1 4 4 ASP CA C 13 54.491 0.300 . 1 . . . . 4 ASP CA . 16667 1 35 . 1 1 4 4 ASP CB C 13 40.565 0.300 . 1 . . . . 4 ASP CB . 16667 1 36 . 1 1 4 4 ASP N N 15 119.209 0.300 . 1 . . . . 4 ASP N . 16667 1 37 . 1 1 5 5 GLU H H 1 8.268 0.030 . 1 . . . . 5 GLU H . 16667 1 38 . 1 1 5 5 GLU HA H 1 3.967 0.030 . 1 . . . . 5 GLU HA . 16667 1 39 . 1 1 5 5 GLU HB2 H 1 2.084 0.030 . 2 . . . . 5 GLU HB2 . 16667 1 40 . 1 1 5 5 GLU HB3 H 1 2.084 0.030 . 2 . . . . 5 GLU HB3 . 16667 1 41 . 1 1 5 5 GLU HG2 H 1 2.394 0.030 . 2 . . . . 5 GLU HG2 . 16667 1 42 . 1 1 5 5 GLU HG3 H 1 2.394 0.030 . 2 . . . . 5 GLU HG3 . 16667 1 43 . 1 1 5 5 GLU C C 13 178.465 0.300 . 1 . . . . 5 GLU C . 16667 1 44 . 1 1 5 5 GLU CA C 13 59.081 0.300 . 1 . . . . 5 GLU CA . 16667 1 45 . 1 1 5 5 GLU CB C 13 29.202 0.300 . 1 . . . . 5 GLU CB . 16667 1 46 . 1 1 5 5 GLU CG C 13 34.668 0.300 . 1 . . . . 5 GLU CG . 16667 1 47 . 1 1 5 5 GLU N N 15 120.682 0.300 . 1 . . . . 5 GLU N . 16667 1 48 . 1 1 6 6 ILE H H 1 7.915 0.030 . 1 . . . . 6 ILE H . 16667 1 49 . 1 1 6 6 ILE HA H 1 3.919 0.030 . 1 . . . . 6 ILE HA . 16667 1 50 . 1 1 6 6 ILE HB H 1 1.948 0.030 . 1 . . . . 6 ILE HB . 16667 1 51 . 1 1 6 6 ILE HD11 H 1 0.868 0.030 . 1 . . . . 6 ILE HD1 . 16667 1 52 . 1 1 6 6 ILE HD12 H 1 0.868 0.030 . 1 . . . . 6 ILE HD1 . 16667 1 53 . 1 1 6 6 ILE HD13 H 1 0.868 0.030 . 1 . . . . 6 ILE HD1 . 16667 1 54 . 1 1 6 6 ILE HG12 H 1 1.501 0.030 . 2 . . . . 6 ILE HG12 . 16667 1 55 . 1 1 6 6 ILE HG13 H 1 1.246 0.030 . 2 . . . . 6 ILE HG13 . 16667 1 56 . 1 1 6 6 ILE HG21 H 1 0.914 0.030 . 1 . . . . 6 ILE HG2 . 16667 1 57 . 1 1 6 6 ILE HG22 H 1 0.914 0.030 . 1 . . . . 6 ILE HG2 . 16667 1 58 . 1 1 6 6 ILE HG23 H 1 0.914 0.030 . 1 . . . . 6 ILE HG2 . 16667 1 59 . 1 1 6 6 ILE C C 13 177.510 0.300 . 1 . . . . 6 ILE C . 16667 1 60 . 1 1 6 6 ILE CA C 13 63.119 0.300 . 1 . . . . 6 ILE CA . 16667 1 61 . 1 1 6 6 ILE CB C 13 37.385 0.300 . 1 . . . . 6 ILE CB . 16667 1 62 . 1 1 6 6 ILE CD1 C 13 12.489 0.300 . 1 . . . . 6 ILE CD1 . 16667 1 63 . 1 1 6 6 ILE CG1 C 13 28.360 0.300 . 1 . . . . 6 ILE CG1 . 16667 1 64 . 1 1 6 6 ILE CG2 C 13 17.405 0.300 . 1 . . . . 6 ILE CG2 . 16667 1 65 . 1 1 6 6 ILE N N 15 119.515 0.300 . 1 . . . . 6 ILE N . 16667 1 66 . 1 1 7 7 CYS H H 1 7.815 0.030 . 1 . . . . 7 CYS H . 16667 1 67 . 1 1 7 7 CYS HA H 1 4.472 0.030 . 1 . . . . 7 CYS HA . 16667 1 68 . 1 1 7 7 CYS HB2 H 1 3.195 0.030 . 2 . . . . 7 CYS HB2 . 16667 1 69 . 1 1 7 7 CYS HB3 H 1 3.029 0.030 . 2 . . . . 7 CYS HB3 . 16667 1 70 . 1 1 7 7 CYS C C 13 176.496 0.300 . 1 . . . . 7 CYS C . 16667 1 71 . 1 1 7 7 CYS CA C 13 56.504 0.300 . 1 . . . . 7 CYS CA . 16667 1 72 . 1 1 7 7 CYS CB C 13 35.626 0.300 . 1 . . . . 7 CYS CB . 16667 1 73 . 1 1 7 7 CYS N N 15 118.397 0.300 . 1 . . . . 7 CYS N . 16667 1 74 . 1 1 8 8 ARG H H 1 7.874 0.030 . 1 . . . . 8 ARG H . 16667 1 75 . 1 1 8 8 ARG HA H 1 3.612 0.030 . 1 . . . . 8 ARG HA . 16667 1 76 . 1 1 8 8 ARG HB2 H 1 1.487 0.030 . 2 . . . . 8 ARG HB2 . 16667 1 77 . 1 1 8 8 ARG HB3 H 1 1.365 0.030 . 2 . . . . 8 ARG HB3 . 16667 1 78 . 1 1 8 8 ARG HD2 H 1 2.768 0.030 . 1 . . . . 8 ARG HD2 . 16667 1 79 . 1 1 8 8 ARG HD3 H 1 2.768 0.030 . 1 . . . . 8 ARG HD3 . 16667 1 80 . 1 1 8 8 ARG HG2 H 1 0.966 0.030 . 2 . . . . 8 ARG HG2 . 16667 1 81 . 1 1 8 8 ARG HG3 H 1 0.691 0.030 . 2 . . . . 8 ARG HG3 . 16667 1 82 . 1 1 8 8 ARG C C 13 177.805 0.300 . 1 . . . . 8 ARG C . 16667 1 83 . 1 1 8 8 ARG CA C 13 58.869 0.300 . 1 . . . . 8 ARG CA . 16667 1 84 . 1 1 8 8 ARG CB C 13 30.063 0.300 . 1 . . . . 8 ARG CB . 16667 1 85 . 1 1 8 8 ARG CD C 13 43.207 0.300 . 1 . . . . 8 ARG CD . 16667 1 86 . 1 1 8 8 ARG CG C 13 27.700 0.300 . 1 . . . . 8 ARG CG . 16667 1 87 . 1 1 8 8 ARG N N 15 117.151 0.300 . 1 . . . . 8 ARG N . 16667 1 88 . 1 1 9 9 ALA H H 1 7.625 0.030 . 1 . . . . 9 ALA H . 16667 1 89 . 1 1 9 9 ALA HA H 1 4.287 0.030 . 1 . . . . 9 ALA HA . 16667 1 90 . 1 1 9 9 ALA HB1 H 1 1.477 0.030 . 1 . . . . 9 ALA HB . 16667 1 91 . 1 1 9 9 ALA HB2 H 1 1.477 0.030 . 1 . . . . 9 ALA HB . 16667 1 92 . 1 1 9 9 ALA HB3 H 1 1.477 0.030 . 1 . . . . 9 ALA HB . 16667 1 93 . 1 1 9 9 ALA C C 13 178.754 0.300 . 1 . . . . 9 ALA C . 16667 1 94 . 1 1 9 9 ALA CA C 13 53.265 0.300 . 1 . . . . 9 ALA CA . 16667 1 95 . 1 1 9 9 ALA CB C 13 18.561 0.300 . 1 . . . . 9 ALA CB . 16667 1 96 . 1 1 9 9 ALA N N 15 117.813 0.300 . 1 . . . . 9 ALA N . 16667 1 97 . 1 1 10 10 ARG H H 1 7.578 0.030 . 1 . . . . 10 ARG H . 16667 1 98 . 1 1 10 10 ARG HA H 1 4.423 0.030 . 1 . . . . 10 ARG HA . 16667 1 99 . 1 1 10 10 ARG HB2 H 1 2.117 0.030 . 2 . . . . 10 ARG HB2 . 16667 1 100 . 1 1 10 10 ARG HB3 H 1 1.941 0.030 . 2 . . . . 10 ARG HB3 . 16667 1 101 . 1 1 10 10 ARG HD2 H 1 3.231 0.030 . 1 . . . . 10 ARG HD2 . 16667 1 102 . 1 1 10 10 ARG HD3 H 1 3.231 0.030 . 1 . . . . 10 ARG HD3 . 16667 1 103 . 1 1 10 10 ARG HG2 H 1 1.881 0.030 . 2 . . . . 10 ARG HG2 . 16667 1 104 . 1 1 10 10 ARG HG3 H 1 1.807 0.030 . 2 . . . . 10 ARG HG3 . 16667 1 105 . 1 1 10 10 ARG C C 13 175.443 0.300 . 1 . . . . 10 ARG C . 16667 1 106 . 1 1 10 10 ARG CA C 13 56.250 0.300 . 1 . . . . 10 ARG CA . 16667 1 107 . 1 1 10 10 ARG CB C 13 31.080 0.300 . 1 . . . . 10 ARG CB . 16667 1 108 . 1 1 10 10 ARG CD C 13 43.808 0.300 . 1 . . . . 10 ARG CD . 16667 1 109 . 1 1 10 10 ARG CG C 13 27.234 0.300 . 1 . . . . 10 ARG CG . 16667 1 110 . 1 1 10 10 ARG N N 15 115.451 0.300 . 1 . . . . 10 ARG N . 16667 1 111 . 1 1 11 11 MET H H 1 7.568 0.030 . 1 . . . . 11 MET H . 16667 1 112 . 1 1 11 11 MET HA H 1 4.860 0.030 . 1 . . . . 11 MET HA . 16667 1 113 . 1 1 11 11 MET HB2 H 1 2.261 0.030 . 1 . . . . 11 MET HB2 . 16667 1 114 . 1 1 11 11 MET HB3 H 1 2.159 0.030 . 1 . . . . 11 MET HB3 . 16667 1 115 . 1 1 11 11 MET HE1 H 1 2.205 0.030 . 1 . . . . 11 MET HE . 16667 1 116 . 1 1 11 11 MET HE2 H 1 2.205 0.030 . 1 . . . . 11 MET HE . 16667 1 117 . 1 1 11 11 MET HE3 H 1 2.205 0.030 . 1 . . . . 11 MET HE . 16667 1 118 . 1 1 11 11 MET HG2 H 1 2.796 0.030 . 1 . . . . 11 MET HG2 . 16667 1 119 . 1 1 11 11 MET HG3 H 1 2.668 0.030 . 1 . . . . 11 MET HG3 . 16667 1 120 . 1 1 11 11 MET C C 13 175.289 0.300 . 1 . . . . 11 MET C . 16667 1 121 . 1 1 11 11 MET CA C 13 54.506 0.300 . 1 . . . . 11 MET CA . 16667 1 122 . 1 1 11 11 MET CB C 13 36.476 0.300 . 1 . . . . 11 MET CB . 16667 1 123 . 1 1 11 11 MET CE C 13 17.596 0.300 . 1 . . . . 11 MET CE . 16667 1 124 . 1 1 11 11 MET CG C 13 31.287 0.300 . 1 . . . . 11 MET CG . 16667 1 125 . 1 1 11 11 MET N N 15 117.366 0.300 . 1 . . . . 11 MET N . 16667 1 126 . 1 1 12 12 THR H H 1 8.650 0.030 . 1 . . . . 12 THR H . 16667 1 127 . 1 1 12 12 THR HA H 1 4.404 0.030 . 1 . . . . 12 THR HA . 16667 1 128 . 1 1 12 12 THR HB H 1 4.715 0.030 . 1 . . . . 12 THR HB . 16667 1 129 . 1 1 12 12 THR HG21 H 1 1.416 0.030 . 1 . . . . 12 THR HG2 . 16667 1 130 . 1 1 12 12 THR HG22 H 1 1.416 0.030 . 1 . . . . 12 THR HG2 . 16667 1 131 . 1 1 12 12 THR HG23 H 1 1.416 0.030 . 1 . . . . 12 THR HG2 . 16667 1 132 . 1 1 12 12 THR C C 13 173.336 0.300 . 1 . . . . 12 THR C . 16667 1 133 . 1 1 12 12 THR CA C 13 61.471 0.300 . 1 . . . . 12 THR CA . 16667 1 134 . 1 1 12 12 THR CB C 13 70.657 0.300 . 1 . . . . 12 THR CB . 16667 1 135 . 1 1 12 12 THR CG2 C 13 21.785 0.300 . 1 . . . . 12 THR CG2 . 16667 1 136 . 1 1 12 12 THR N N 15 111.262 0.300 . 1 . . . . 12 THR N . 16667 1 137 . 1 1 13 13 HIS H H 1 9.262 0.030 . 1 . . . . 13 HIS H . 16667 1 138 . 1 1 13 13 HIS HA H 1 4.461 0.030 . 1 . . . . 13 HIS HA . 16667 1 139 . 1 1 13 13 HIS HB2 H 1 3.349 0.030 . 2 . . . . 13 HIS HB2 . 16667 1 140 . 1 1 13 13 HIS HB3 H 1 3.339 0.030 . 2 . . . . 13 HIS HB3 . 16667 1 141 . 1 1 13 13 HIS HD2 H 1 7.427 0.030 . 1 . . . . 13 HIS HD2 . 16667 1 142 . 1 1 13 13 HIS C C 13 177.195 0.300 . 1 . . . . 13 HIS C . 16667 1 143 . 1 1 13 13 HIS CA C 13 58.903 0.300 . 1 . . . . 13 HIS CA . 16667 1 144 . 1 1 13 13 HIS CB C 13 27.819 0.300 . 1 . . . . 13 HIS CB . 16667 1 145 . 1 1 13 13 HIS N N 15 121.635 0.300 . 1 . . . . 13 HIS N . 16667 1 146 . 1 1 14 14 LYS H H 1 8.633 0.030 . 1 . . . . 14 LYS H . 16667 1 147 . 1 1 14 14 LYS HA H 1 4.049 0.030 . 1 . . . . 14 LYS HA . 16667 1 148 . 1 1 14 14 LYS HB2 H 1 1.921 0.030 . 2 . . . . 14 LYS HB2 . 16667 1 149 . 1 1 14 14 LYS HB3 H 1 1.759 0.030 . 2 . . . . 14 LYS HB3 . 16667 1 150 . 1 1 14 14 LYS HD2 H 1 1.712 0.030 . 1 . . . . 14 LYS HD2 . 16667 1 151 . 1 1 14 14 LYS HD3 H 1 1.712 0.030 . 1 . . . . 14 LYS HD3 . 16667 1 152 . 1 1 14 14 LYS HE2 H 1 2.997 0.030 . 1 . . . . 14 LYS HE2 . 16667 1 153 . 1 1 14 14 LYS HE3 H 1 2.997 0.030 . 1 . . . . 14 LYS HE3 . 16667 1 154 . 1 1 14 14 LYS HG2 H 1 1.523 0.030 . 2 . . . . 14 LYS HG2 . 16667 1 155 . 1 1 14 14 LYS HG3 H 1 1.396 0.030 . 2 . . . . 14 LYS HG3 . 16667 1 156 . 1 1 14 14 LYS C C 13 179.157 0.300 . 1 . . . . 14 LYS C . 16667 1 157 . 1 1 14 14 LYS CA C 13 59.784 0.300 . 1 . . . . 14 LYS CA . 16667 1 158 . 1 1 14 14 LYS CB C 13 32.668 0.300 . 1 . . . . 14 LYS CB . 16667 1 159 . 1 1 14 14 LYS CD C 13 29.327 0.300 . 1 . . . . 14 LYS CD . 16667 1 160 . 1 1 14 14 LYS CE C 13 41.863 0.300 . 1 . . . . 14 LYS CE . 16667 1 161 . 1 1 14 14 LYS CG C 13 25.014 0.300 . 1 . . . . 14 LYS CG . 16667 1 162 . 1 1 14 14 LYS N N 15 118.397 0.300 . 1 . . . . 14 LYS N . 16667 1 163 . 1 1 15 15 GLU H H 1 7.861 0.030 . 1 . . . . 15 GLU H . 16667 1 164 . 1 1 15 15 GLU HA H 1 4.094 0.030 . 1 . . . . 15 GLU HA . 16667 1 165 . 1 1 15 15 GLU HB2 H 1 2.088 0.030 . 2 . . . . 15 GLU HB2 . 16667 1 166 . 1 1 15 15 GLU HB3 H 1 1.951 0.030 . 2 . . . . 15 GLU HB3 . 16667 1 167 . 1 1 15 15 GLU HG2 H 1 2.279 0.030 . 2 . . . . 15 GLU HG2 . 16667 1 168 . 1 1 15 15 GLU HG3 H 1 2.279 0.030 . 2 . . . . 15 GLU HG3 . 16667 1 169 . 1 1 15 15 GLU C C 13 177.762 0.300 . 1 . . . . 15 GLU C . 16667 1 170 . 1 1 15 15 GLU CA C 13 59.355 0.300 . 1 . . . . 15 GLU CA . 16667 1 171 . 1 1 15 15 GLU CB C 13 29.596 0.300 . 1 . . . . 15 GLU CB . 16667 1 172 . 1 1 15 15 GLU CG C 13 36.471 0.300 . 1 . . . . 15 GLU CG . 16667 1 173 . 1 1 15 15 GLU N N 15 121.037 0.300 . 1 . . . . 15 GLU N . 16667 1 174 . 1 1 16 16 PHE H H 1 8.516 0.030 . 1 . . . . 16 PHE H . 16667 1 175 . 1 1 16 16 PHE HA H 1 3.997 0.030 . 1 . . . . 16 PHE HA . 16667 1 176 . 1 1 16 16 PHE HB2 H 1 3.213 0.030 . 2 . . . . 16 PHE HB2 . 16667 1 177 . 1 1 16 16 PHE HB3 H 1 3.055 0.030 . 2 . . . . 16 PHE HB3 . 16667 1 178 . 1 1 16 16 PHE HD1 H 1 7.338 0.030 . 1 . . . . 16 PHE HD1 . 16667 1 179 . 1 1 16 16 PHE HD2 H 1 7.338 0.030 . 1 . . . . 16 PHE HD2 . 16667 1 180 . 1 1 16 16 PHE HE1 H 1 7.338 0.030 . 1 . . . . 16 PHE HE1 . 16667 1 181 . 1 1 16 16 PHE HE2 H 1 7.338 0.030 . 1 . . . . 16 PHE HE2 . 16667 1 182 . 1 1 16 16 PHE C C 13 178.682 0.300 . 1 . . . . 16 PHE C . 16667 1 183 . 1 1 16 16 PHE CA C 13 62.597 0.300 . 1 . . . . 16 PHE CA . 16667 1 184 . 1 1 16 16 PHE CB C 13 39.702 0.300 . 1 . . . . 16 PHE CB . 16667 1 185 . 1 1 16 16 PHE N N 15 120.149 0.300 . 1 . . . . 16 PHE N . 16667 1 186 . 1 1 17 17 ASN H H 1 8.624 0.030 . 1 . . . . 17 ASN H . 16667 1 187 . 1 1 17 17 ASN HA H 1 4.261 0.030 . 1 . . . . 17 ASN HA . 16667 1 188 . 1 1 17 17 ASN HB2 H 1 2.803 0.030 . 1 . . . . 17 ASN HB2 . 16667 1 189 . 1 1 17 17 ASN HB3 H 1 2.803 0.030 . 1 . . . . 17 ASN HB3 . 16667 1 190 . 1 1 17 17 ASN HD21 H 1 7.595 0.030 . 2 . . . . 17 ASN HD21 . 16667 1 191 . 1 1 17 17 ASN HD22 H 1 6.854 0.030 . 2 . . . . 17 ASN HD22 . 16667 1 192 . 1 1 17 17 ASN C C 13 177.005 0.300 . 1 . . . . 17 ASN C . 16667 1 193 . 1 1 17 17 ASN CA C 13 55.923 0.300 . 1 . . . . 17 ASN CA . 16667 1 194 . 1 1 17 17 ASN CB C 13 37.715 0.300 . 1 . . . . 17 ASN CB . 16667 1 195 . 1 1 17 17 ASN N N 15 119.838 0.300 . 1 . . . . 17 ASN N . 16667 1 196 . 1 1 17 17 ASN ND2 N 15 110.703 0.300 . 1 . . . . 17 ASN ND2 . 16667 1 197 . 1 1 18 18 TYR H H 1 7.997 0.030 . 1 . . . . 18 TYR H . 16667 1 198 . 1 1 18 18 TYR HA H 1 4.071 0.030 . 1 . . . . 18 TYR HA . 16667 1 199 . 1 1 18 18 TYR HB2 H 1 3.162 0.030 . 2 . . . . 18 TYR HB2 . 16667 1 200 . 1 1 18 18 TYR HB3 H 1 3.038 0.030 . 2 . . . . 18 TYR HB3 . 16667 1 201 . 1 1 18 18 TYR HD1 H 1 6.977 0.030 . 1 . . . . 18 TYR HD1 . 16667 1 202 . 1 1 18 18 TYR HD2 H 1 6.977 0.030 . 1 . . . . 18 TYR HD2 . 16667 1 203 . 1 1 18 18 TYR HE1 H 1 6.584 0.030 . 1 . . . . 18 TYR HE1 . 16667 1 204 . 1 1 18 18 TYR HE2 H 1 6.584 0.030 . 1 . . . . 18 TYR HE2 . 16667 1 205 . 1 1 18 18 TYR C C 13 177.859 0.300 . 1 . . . . 18 TYR C . 16667 1 206 . 1 1 18 18 TYR CA C 13 61.821 0.300 . 1 . . . . 18 TYR CA . 16667 1 207 . 1 1 18 18 TYR CB C 13 38.283 0.300 . 1 . . . . 18 TYR CB . 16667 1 208 . 1 1 18 18 TYR N N 15 121.063 0.300 . 1 . . . . 18 TYR N . 16667 1 209 . 1 1 19 19 LYS H H 1 8.252 0.030 . 1 . . . . 19 LYS H . 16667 1 210 . 1 1 19 19 LYS HA H 1 3.609 0.030 . 1 . . . . 19 LYS HA . 16667 1 211 . 1 1 19 19 LYS HB2 H 1 0.337 0.030 . 2 . . . . 19 LYS HB2 . 16667 1 212 . 1 1 19 19 LYS HB3 H 1 -0.089 0.030 . 2 . . . . 19 LYS HB3 . 16667 1 213 . 1 1 19 19 LYS HD2 H 1 1.500 0.030 . 2 . . . . 19 LYS HD2 . 16667 1 214 . 1 1 19 19 LYS HD3 H 1 1.223 0.030 . 2 . . . . 19 LYS HD3 . 16667 1 215 . 1 1 19 19 LYS HE2 H 1 2.691 0.030 . 2 . . . . 19 LYS HE2 . 16667 1 216 . 1 1 19 19 LYS HE3 H 1 2.649 0.030 . 2 . . . . 19 LYS HE3 . 16667 1 217 . 1 1 19 19 LYS HG2 H 1 0.938 0.030 . 2 . . . . 19 LYS HG2 . 16667 1 218 . 1 1 19 19 LYS HG3 H 1 0.500 0.030 . 2 . . . . 19 LYS HG3 . 16667 1 219 . 1 1 19 19 LYS C C 13 178.082 0.300 . 1 . . . . 19 LYS C . 16667 1 220 . 1 1 19 19 LYS CA C 13 60.680 0.300 . 1 . . . . 19 LYS CA . 16667 1 221 . 1 1 19 19 LYS CB C 13 29.428 0.300 . 1 . . . . 19 LYS CB . 16667 1 222 . 1 1 19 19 LYS CD C 13 26.465 0.300 . 1 . . . . 19 LYS CD . 16667 1 223 . 1 1 19 19 LYS CE C 13 42.112 0.300 . 1 . . . . 19 LYS CE . 16667 1 224 . 1 1 19 19 LYS CG C 13 30.294 0.300 . 1 . . . . 19 LYS CG . 16667 1 225 . 1 1 19 19 LYS N N 15 119.374 0.300 . 1 . . . . 19 LYS N . 16667 1 226 . 1 1 20 20 SER H H 1 7.980 0.030 . 1 . . . . 20 SER H . 16667 1 227 . 1 1 20 20 SER HA H 1 3.957 0.030 . 1 . . . . 20 SER HA . 16667 1 228 . 1 1 20 20 SER HB2 H 1 3.747 0.030 . 2 . . . . 20 SER HB2 . 16667 1 229 . 1 1 20 20 SER HB3 H 1 3.559 0.030 . 2 . . . . 20 SER HB3 . 16667 1 230 . 1 1 20 20 SER C C 13 175.959 0.300 . 1 . . . . 20 SER C . 16667 1 231 . 1 1 20 20 SER CA C 13 62.343 0.300 . 1 . . . . 20 SER CA . 16667 1 232 . 1 1 20 20 SER CB C 13 62.363 0.300 . 1 . . . . 20 SER CB . 16667 1 233 . 1 1 20 20 SER N N 15 114.080 0.300 . 1 . . . . 20 SER N . 16667 1 234 . 1 1 21 21 ASN H H 1 7.709 0.030 . 1 . . . . 21 ASN H . 16667 1 235 . 1 1 21 21 ASN HA H 1 4.369 0.030 . 1 . . . . 21 ASN HA . 16667 1 236 . 1 1 21 21 ASN HB2 H 1 2.844 0.030 . 2 . . . . 21 ASN HB2 . 16667 1 237 . 1 1 21 21 ASN HB3 H 1 2.725 0.030 . 2 . . . . 21 ASN HB3 . 16667 1 238 . 1 1 21 21 ASN HD21 H 1 7.552 0.030 . 2 . . . . 21 ASN HD21 . 16667 1 239 . 1 1 21 21 ASN HD22 H 1 6.839 0.030 . 2 . . . . 21 ASN HD22 . 16667 1 240 . 1 1 21 21 ASN C C 13 178.556 0.300 . 1 . . . . 21 ASN C . 16667 1 241 . 1 1 21 21 ASN CA C 13 56.363 0.300 . 1 . . . . 21 ASN CA . 16667 1 242 . 1 1 21 21 ASN CB C 13 37.890 0.300 . 1 . . . . 21 ASN CB . 16667 1 243 . 1 1 21 21 ASN N N 15 120.580 0.300 . 1 . . . . 21 ASN N . 16667 1 244 . 1 1 21 21 ASN ND2 N 15 113.268 0.300 . 1 . . . . 21 ASN ND2 . 16667 1 245 . 1 1 22 22 VAL H H 1 7.717 0.030 . 1 . . . . 22 VAL H . 16667 1 246 . 1 1 22 22 VAL HA H 1 3.555 0.030 . 1 . . . . 22 VAL HA . 16667 1 247 . 1 1 22 22 VAL HB H 1 2.390 0.030 . 1 . . . . 22 VAL HB . 16667 1 248 . 1 1 22 22 VAL HG11 H 1 0.674 0.030 . 1 . . . . 22 VAL HG1 . 16667 1 249 . 1 1 22 22 VAL HG12 H 1 0.674 0.030 . 1 . . . . 22 VAL HG1 . 16667 1 250 . 1 1 22 22 VAL HG13 H 1 0.674 0.030 . 1 . . . . 22 VAL HG1 . 16667 1 251 . 1 1 22 22 VAL HG21 H 1 0.398 0.030 . 1 . . . . 22 VAL HG2 . 16667 1 252 . 1 1 22 22 VAL HG22 H 1 0.398 0.030 . 1 . . . . 22 VAL HG2 . 16667 1 253 . 1 1 22 22 VAL HG23 H 1 0.398 0.030 . 1 . . . . 22 VAL HG2 . 16667 1 254 . 1 1 22 22 VAL C C 13 179.895 0.300 . 1 . . . . 22 VAL C . 16667 1 255 . 1 1 22 22 VAL CA C 13 65.821 0.300 . 1 . . . . 22 VAL CA . 16667 1 256 . 1 1 22 22 VAL CB C 13 31.086 0.300 . 1 . . . . 22 VAL CB . 16667 1 257 . 1 1 22 22 VAL CG1 C 13 21.969 0.300 . 1 . . . . 22 VAL CG1 . 16667 1 258 . 1 1 22 22 VAL CG2 C 13 21.340 0.300 . 1 . . . . 22 VAL CG2 . 16667 1 259 . 1 1 22 22 VAL N N 15 122.434 0.300 . 1 . . . . 22 VAL N . 16667 1 260 . 1 1 23 23 CYS H H 1 8.010 0.030 . 1 . . . . 23 CYS H . 16667 1 261 . 1 1 23 23 CYS HA H 1 4.789 0.030 . 1 . . . . 23 CYS HA . 16667 1 262 . 1 1 23 23 CYS HB2 H 1 3.394 0.030 . 2 . . . . 23 CYS HB2 . 16667 1 263 . 1 1 23 23 CYS HB3 H 1 3.170 0.030 . 2 . . . . 23 CYS HB3 . 16667 1 264 . 1 1 23 23 CYS C C 13 177.565 0.300 . 1 . . . . 23 CYS C . 16667 1 265 . 1 1 23 23 CYS CA C 13 54.946 0.300 . 1 . . . . 23 CYS CA . 16667 1 266 . 1 1 23 23 CYS CB C 13 34.644 0.300 . 1 . . . . 23 CYS CB . 16667 1 267 . 1 1 23 23 CYS N N 15 116.991 0.300 . 1 . . . . 23 CYS N . 16667 1 268 . 1 1 24 24 ASN H H 1 9.022 0.030 . 1 . . . . 24 ASN H . 16667 1 269 . 1 1 24 24 ASN HA H 1 4.494 0.030 . 1 . . . . 24 ASN HA . 16667 1 270 . 1 1 24 24 ASN HB2 H 1 2.821 0.030 . 1 . . . . 24 ASN HB2 . 16667 1 271 . 1 1 24 24 ASN HB3 H 1 2.821 0.030 . 1 . . . . 24 ASN HB3 . 16667 1 272 . 1 1 24 24 ASN HD21 H 1 7.533 0.030 . 2 . . . . 24 ASN HD21 . 16667 1 273 . 1 1 24 24 ASN HD22 H 1 6.904 0.030 . 2 . . . . 24 ASN HD22 . 16667 1 274 . 1 1 24 24 ASN C C 13 177.298 0.300 . 1 . . . . 24 ASN C . 16667 1 275 . 1 1 24 24 ASN CA C 13 56.289 0.300 . 1 . . . . 24 ASN CA . 16667 1 276 . 1 1 24 24 ASN CB C 13 37.969 0.300 . 1 . . . . 24 ASN CB . 16667 1 277 . 1 1 24 24 ASN N N 15 120.135 0.300 . 1 . . . . 24 ASN N . 16667 1 278 . 1 1 24 24 ASN ND2 N 15 111.666 0.300 . 1 . . . . 24 ASN ND2 . 16667 1 279 . 1 1 25 25 GLY H H 1 7.577 0.030 . 1 . . . . 25 GLY H . 16667 1 280 . 1 1 25 25 GLY HA2 H 1 4.389 0.030 . 2 . . . . 25 GLY HA2 . 16667 1 281 . 1 1 25 25 GLY HA3 H 1 3.818 0.030 . 2 . . . . 25 GLY HA3 . 16667 1 282 . 1 1 25 25 GLY C C 13 173.417 0.300 . 1 . . . . 25 GLY C . 16667 1 283 . 1 1 25 25 GLY CA C 13 45.056 0.300 . 1 . . . . 25 GLY CA . 16667 1 284 . 1 1 25 25 GLY N N 15 105.598 0.300 . 1 . . . . 25 GLY N . 16667 1 285 . 1 1 26 26 CYS H H 1 7.749 0.030 . 1 . . . . 26 CYS H . 16667 1 286 . 1 1 26 26 CYS HA H 1 4.600 0.030 . 1 . . . . 26 CYS HA . 16667 1 287 . 1 1 26 26 CYS HB2 H 1 3.283 0.030 . 2 . . . . 26 CYS HB2 . 16667 1 288 . 1 1 26 26 CYS HB3 H 1 3.085 0.030 . 2 . . . . 26 CYS HB3 . 16667 1 289 . 1 1 26 26 CYS C C 13 175.698 0.300 . 1 . . . . 26 CYS C . 16667 1 290 . 1 1 26 26 CYS CA C 13 53.566 0.300 . 1 . . . . 26 CYS CA . 16667 1 291 . 1 1 26 26 CYS CB C 13 40.592 0.300 . 1 . . . . 26 CYS CB . 16667 1 292 . 1 1 26 26 CYS N N 15 121.520 0.300 . 1 . . . . 26 CYS N . 16667 1 293 . 1 1 27 27 GLY H H 1 8.059 0.030 . 1 . . . . 27 GLY H . 16667 1 294 . 1 1 27 27 GLY HA2 H 1 3.932 0.030 . 2 . . . . 27 GLY HA2 . 16667 1 295 . 1 1 27 27 GLY HA3 H 1 3.761 0.030 . 2 . . . . 27 GLY HA3 . 16667 1 296 . 1 1 27 27 GLY C C 13 175.397 0.300 . 1 . . . . 27 GLY C . 16667 1 297 . 1 1 27 27 GLY CA C 13 46.923 0.300 . 1 . . . . 27 GLY CA . 16667 1 298 . 1 1 27 27 GLY N N 15 109.986 0.300 . 1 . . . . 27 GLY N . 16667 1 299 . 1 1 28 28 ASP H H 1 8.948 0.030 . 1 . . . . 28 ASP H . 16667 1 300 . 1 1 28 28 ASP HA H 1 4.759 0.030 . 1 . . . . 28 ASP HA . 16667 1 301 . 1 1 28 28 ASP HB2 H 1 3.005 0.030 . 2 . . . . 28 ASP HB2 . 16667 1 302 . 1 1 28 28 ASP HB3 H 1 2.895 0.030 . 2 . . . . 28 ASP HB3 . 16667 1 303 . 1 1 28 28 ASP C C 13 176.664 0.300 . 1 . . . . 28 ASP C . 16667 1 304 . 1 1 28 28 ASP CA C 13 54.364 0.300 . 1 . . . . 28 ASP CA . 16667 1 305 . 1 1 28 28 ASP CB C 13 39.235 0.300 . 1 . . . . 28 ASP CB . 16667 1 306 . 1 1 28 28 ASP N N 15 124.440 0.300 . 1 . . . . 28 ASP N . 16667 1 307 . 1 1 29 29 GLN H H 1 7.985 0.030 . 1 . . . . 29 GLN H . 16667 1 308 . 1 1 29 29 GLN HA H 1 4.714 0.030 . 1 . . . . 29 GLN HA . 16667 1 309 . 1 1 29 29 GLN HB2 H 1 2.392 0.030 . 2 . . . . 29 GLN HB2 . 16667 1 310 . 1 1 29 29 GLN HB3 H 1 2.170 0.030 . 2 . . . . 29 GLN HB3 . 16667 1 311 . 1 1 29 29 GLN HE21 H 1 7.369 0.030 . 2 . . . . 29 GLN HE21 . 16667 1 312 . 1 1 29 29 GLN HE22 H 1 6.934 0.030 . 2 . . . . 29 GLN HE22 . 16667 1 313 . 1 1 29 29 GLN HG2 H 1 2.392 0.030 . 2 . . . . 29 GLN HG2 . 16667 1 314 . 1 1 29 29 GLN HG3 H 1 2.234 0.030 . 2 . . . . 29 GLN HG3 . 16667 1 315 . 1 1 29 29 GLN C C 13 175.513 0.300 . 1 . . . . 29 GLN C . 16667 1 316 . 1 1 29 29 GLN CA C 13 55.453 0.300 . 1 . . . . 29 GLN CA . 16667 1 317 . 1 1 29 29 GLN CB C 13 28.865 0.300 . 1 . . . . 29 GLN CB . 16667 1 318 . 1 1 29 29 GLN CG C 13 34.165 0.300 . 1 . . . . 29 GLN CG . 16667 1 319 . 1 1 29 29 GLN N N 15 117.773 0.300 . 1 . . . . 29 GLN N . 16667 1 320 . 1 1 29 29 GLN NE2 N 15 111.516 0.300 . 1 . . . . 29 GLN NE2 . 16667 1 321 . 1 1 30 30 VAL H H 1 7.268 0.030 . 1 . . . . 30 VAL H . 16667 1 322 . 1 1 30 30 VAL HA H 1 3.527 0.030 . 1 . . . . 30 VAL HA . 16667 1 323 . 1 1 30 30 VAL HB H 1 2.146 0.030 . 1 . . . . 30 VAL HB . 16667 1 324 . 1 1 30 30 VAL HG11 H 1 0.969 0.030 . 1 . . . . 30 VAL HG1 . 16667 1 325 . 1 1 30 30 VAL HG12 H 1 0.969 0.030 . 1 . . . . 30 VAL HG1 . 16667 1 326 . 1 1 30 30 VAL HG13 H 1 0.969 0.030 . 1 . . . . 30 VAL HG1 . 16667 1 327 . 1 1 30 30 VAL HG21 H 1 0.924 0.030 . 1 . . . . 30 VAL HG2 . 16667 1 328 . 1 1 30 30 VAL HG22 H 1 0.924 0.030 . 1 . . . . 30 VAL HG2 . 16667 1 329 . 1 1 30 30 VAL HG23 H 1 0.924 0.030 . 1 . . . . 30 VAL HG2 . 16667 1 330 . 1 1 30 30 VAL C C 13 176.273 0.300 . 1 . . . . 30 VAL C . 16667 1 331 . 1 1 30 30 VAL CA C 13 66.646 0.300 . 1 . . . . 30 VAL CA . 16667 1 332 . 1 1 30 30 VAL CB C 13 31.439 0.300 . 1 . . . . 30 VAL CB . 16667 1 333 . 1 1 30 30 VAL CG1 C 13 21.060 0.300 . 1 . . . . 30 VAL CG1 . 16667 1 334 . 1 1 30 30 VAL CG2 C 13 19.720 0.300 . 1 . . . . 30 VAL CG2 . 16667 1 335 . 1 1 30 30 VAL N N 15 119.133 0.300 . 1 . . . . 30 VAL N . 16667 1 336 . 1 1 31 31 ALA H H 1 8.066 0.030 . 1 . . . . 31 ALA H . 16667 1 337 . 1 1 31 31 ALA HA H 1 4.094 0.030 . 1 . . . . 31 ALA HA . 16667 1 338 . 1 1 31 31 ALA HB1 H 1 1.382 0.030 . 1 . . . . 31 ALA HB . 16667 1 339 . 1 1 31 31 ALA HB2 H 1 1.382 0.030 . 1 . . . . 31 ALA HB . 16667 1 340 . 1 1 31 31 ALA HB3 H 1 1.382 0.030 . 1 . . . . 31 ALA HB . 16667 1 341 . 1 1 31 31 ALA C C 13 181.051 0.300 . 1 . . . . 31 ALA C . 16667 1 342 . 1 1 31 31 ALA CA C 13 55.190 0.300 . 1 . . . . 31 ALA CA . 16667 1 343 . 1 1 31 31 ALA CB C 13 17.739 0.300 . 1 . . . . 31 ALA CB . 16667 1 344 . 1 1 31 31 ALA N N 15 121.702 0.300 . 1 . . . . 31 ALA N . 16667 1 345 . 1 1 32 32 ALA H H 1 8.054 0.030 . 1 . . . . 32 ALA H . 16667 1 346 . 1 1 32 32 ALA HA H 1 4.074 0.030 . 1 . . . . 32 ALA HA . 16667 1 347 . 1 1 32 32 ALA HB1 H 1 1.444 0.030 . 1 . . . . 32 ALA HB . 16667 1 348 . 1 1 32 32 ALA HB2 H 1 1.444 0.030 . 1 . . . . 32 ALA HB . 16667 1 349 . 1 1 32 32 ALA HB3 H 1 1.444 0.030 . 1 . . . . 32 ALA HB . 16667 1 350 . 1 1 32 32 ALA C C 13 179.502 0.300 . 1 . . . . 32 ALA C . 16667 1 351 . 1 1 32 32 ALA CA C 13 54.428 0.300 . 1 . . . . 32 ALA CA . 16667 1 352 . 1 1 32 32 ALA CB C 13 18.504 0.300 . 1 . . . . 32 ALA CB . 16667 1 353 . 1 1 32 32 ALA N N 15 122.065 0.300 . 1 . . . . 32 ALA N . 16667 1 354 . 1 1 33 33 CYS H H 1 8.395 0.030 . 1 . . . . 33 CYS H . 16667 1 355 . 1 1 33 33 CYS HA H 1 4.100 0.030 . 1 . . . . 33 CYS HA . 16667 1 356 . 1 1 33 33 CYS HB2 H 1 3.632 0.030 . 2 . . . . 33 CYS HB2 . 16667 1 357 . 1 1 33 33 CYS HB3 H 1 3.010 0.030 . 2 . . . . 33 CYS HB3 . 16667 1 358 . 1 1 33 33 CYS C C 13 175.655 0.300 . 1 . . . . 33 CYS C . 16667 1 359 . 1 1 33 33 CYS CA C 13 59.550 0.300 . 1 . . . . 33 CYS CA . 16667 1 360 . 1 1 33 33 CYS CB C 13 35.636 0.300 . 1 . . . . 33 CYS CB . 16667 1 361 . 1 1 33 33 CYS N N 15 117.076 0.300 . 1 . . . . 33 CYS N . 16667 1 362 . 1 1 34 34 GLU H H 1 7.642 0.030 . 1 . . . . 34 GLU H . 16667 1 363 . 1 1 34 34 GLU HA H 1 3.770 0.030 . 1 . . . . 34 GLU HA . 16667 1 364 . 1 1 34 34 GLU HB2 H 1 1.964 0.030 . 2 . . . . 34 GLU HB2 . 16667 1 365 . 1 1 34 34 GLU HB3 H 1 1.753 0.030 . 2 . . . . 34 GLU HB3 . 16667 1 366 . 1 1 34 34 GLU HG2 H 1 2.841 0.030 . 2 . . . . 34 GLU HG2 . 16667 1 367 . 1 1 34 34 GLU HG3 H 1 2.383 0.030 . 2 . . . . 34 GLU HG3 . 16667 1 368 . 1 1 34 34 GLU C C 13 176.568 0.300 . 1 . . . . 34 GLU C . 16667 1 369 . 1 1 34 34 GLU CA C 13 56.286 0.300 . 1 . . . . 34 GLU CA . 16667 1 370 . 1 1 34 34 GLU CB C 13 28.828 0.300 . 1 . . . . 34 GLU CB . 16667 1 371 . 1 1 34 34 GLU CG C 13 33.878 0.300 . 1 . . . . 34 GLU CG . 16667 1 372 . 1 1 34 34 GLU N N 15 115.879 0.300 . 1 . . . . 34 GLU N . 16667 1 373 . 1 1 35 35 ALA H H 1 6.987 0.030 . 1 . . . . 35 ALA H . 16667 1 374 . 1 1 35 35 ALA HA H 1 4.008 0.030 . 1 . . . . 35 ALA HA . 16667 1 375 . 1 1 35 35 ALA HB1 H 1 1.426 0.030 . 1 . . . . 35 ALA HB . 16667 1 376 . 1 1 35 35 ALA HB2 H 1 1.426 0.030 . 1 . . . . 35 ALA HB . 16667 1 377 . 1 1 35 35 ALA HB3 H 1 1.426 0.030 . 1 . . . . 35 ALA HB . 16667 1 378 . 1 1 35 35 ALA C C 13 177.343 0.300 . 1 . . . . 35 ALA C . 16667 1 379 . 1 1 35 35 ALA CA C 13 53.578 0.300 . 1 . . . . 35 ALA CA . 16667 1 380 . 1 1 35 35 ALA CB C 13 19.297 0.300 . 1 . . . . 35 ALA CB . 16667 1 381 . 1 1 35 35 ALA N N 15 122.233 0.300 . 1 . . . . 35 ALA N . 16667 1 382 . 1 1 36 36 GLU H H 1 9.005 0.030 . 1 . . . . 36 GLU H . 16667 1 383 . 1 1 36 36 GLU HA H 1 3.860 0.030 . 1 . . . . 36 GLU HA . 16667 1 384 . 1 1 36 36 GLU HB2 H 1 2.241 0.030 . 2 . . . . 36 GLU HB2 . 16667 1 385 . 1 1 36 36 GLU HB3 H 1 2.200 0.030 . 2 . . . . 36 GLU HB3 . 16667 1 386 . 1 1 36 36 GLU HG2 H 1 2.391 0.030 . 1 . . . . 36 GLU HG2 . 16667 1 387 . 1 1 36 36 GLU HG3 H 1 2.391 0.030 . 1 . . . . 36 GLU HG3 . 16667 1 388 . 1 1 36 36 GLU C C 13 177.920 0.300 . 1 . . . . 36 GLU C . 16667 1 389 . 1 1 36 36 GLU CA C 13 55.940 0.300 . 1 . . . . 36 GLU CA . 16667 1 390 . 1 1 36 36 GLU CB C 13 25.831 0.300 . 1 . . . . 36 GLU CB . 16667 1 391 . 1 1 36 36 GLU CG C 13 34.414 0.300 . 1 . . . . 36 GLU CG . 16667 1 392 . 1 1 36 36 GLU N N 15 116.238 0.300 . 1 . . . . 36 GLU N . 16667 1 393 . 1 1 37 37 CYS H H 1 8.812 0.030 . 1 . . . . 37 CYS H . 16667 1 394 . 1 1 37 37 CYS HA H 1 3.988 0.030 . 1 . . . . 37 CYS HA . 16667 1 395 . 1 1 37 37 CYS HB2 H 1 3.265 0.030 . 2 . . . . 37 CYS HB2 . 16667 1 396 . 1 1 37 37 CYS HB3 H 1 2.790 0.030 . 2 . . . . 37 CYS HB3 . 16667 1 397 . 1 1 37 37 CYS C C 13 173.637 0.300 . 1 . . . . 37 CYS C . 16667 1 398 . 1 1 37 37 CYS CA C 13 53.965 0.300 . 1 . . . . 37 CYS CA . 16667 1 399 . 1 1 37 37 CYS CB C 13 34.844 0.300 . 1 . . . . 37 CYS CB . 16667 1 400 . 1 1 37 37 CYS N N 15 117.571 0.300 . 1 . . . . 37 CYS N . 16667 1 401 . 1 1 38 38 PHE H H 1 6.677 0.030 . 1 . . . . 38 PHE H . 16667 1 402 . 1 1 38 38 PHE HA H 1 4.114 0.030 . 1 . . . . 38 PHE HA . 16667 1 403 . 1 1 38 38 PHE HB2 H 1 2.943 0.030 . 2 . . . . 38 PHE HB2 . 16667 1 404 . 1 1 38 38 PHE HB3 H 1 2.668 0.030 . 2 . . . . 38 PHE HB3 . 16667 1 405 . 1 1 38 38 PHE HD1 H 1 7.136 0.030 . 1 . . . . 38 PHE HD1 . 16667 1 406 . 1 1 38 38 PHE HD2 H 1 7.136 0.030 . 1 . . . . 38 PHE HD2 . 16667 1 407 . 1 1 38 38 PHE HE1 H 1 6.974 0.030 . 1 . . . . 38 PHE HE1 . 16667 1 408 . 1 1 38 38 PHE HE2 H 1 6.974 0.030 . 1 . . . . 38 PHE HE2 . 16667 1 409 . 1 1 38 38 PHE HZ H 1 6.956 0.030 . 1 . . . . 38 PHE HZ . 16667 1 410 . 1 1 38 38 PHE C C 13 174.558 0.300 . 1 . . . . 38 PHE C . 16667 1 411 . 1 1 38 38 PHE CA C 13 59.550 0.300 . 1 . . . . 38 PHE CA . 16667 1 412 . 1 1 38 38 PHE CB C 13 36.524 0.300 . 1 . . . . 38 PHE CB . 16667 1 413 . 1 1 38 38 PHE N N 15 109.257 0.300 . 1 . . . . 38 PHE N . 16667 1 414 . 1 1 39 39 ARG H H 1 7.609 0.030 . 1 . . . . 39 ARG H . 16667 1 415 . 1 1 39 39 ARG HA H 1 4.563 0.030 . 1 . . . . 39 ARG HA . 16667 1 416 . 1 1 39 39 ARG HB2 H 1 1.950 0.030 . 1 . . . . 39 ARG HB2 . 16667 1 417 . 1 1 39 39 ARG HB3 H 1 1.950 0.030 . 1 . . . . 39 ARG HB3 . 16667 1 418 . 1 1 39 39 ARG HD2 H 1 3.252 0.030 . 1 . . . . 39 ARG HD2 . 16667 1 419 . 1 1 39 39 ARG HD3 H 1 3.252 0.030 . 1 . . . . 39 ARG HD3 . 16667 1 420 . 1 1 39 39 ARG HG2 H 1 1.754 0.030 . 2 . . . . 39 ARG HG2 . 16667 1 421 . 1 1 39 39 ARG HG3 H 1 1.571 0.030 . 2 . . . . 39 ARG HG3 . 16667 1 422 . 1 1 39 39 ARG C C 13 173.941 0.300 . 1 . . . . 39 ARG C . 16667 1 423 . 1 1 39 39 ARG CA C 13 54.528 0.300 . 1 . . . . 39 ARG CA . 16667 1 424 . 1 1 39 39 ARG CB C 13 27.663 0.300 . 1 . . . . 39 ARG CB . 16667 1 425 . 1 1 39 39 ARG CD C 13 43.572 0.300 . 1 . . . . 39 ARG CD . 16667 1 426 . 1 1 39 39 ARG CG C 13 26.868 0.300 . 1 . . . . 39 ARG CG . 16667 1 427 . 1 1 39 39 ARG N N 15 123.805 0.300 . 1 . . . . 39 ARG N . 16667 1 428 . 1 1 40 40 ASN H H 1 7.801 0.030 . 1 . . . . 40 ASN H . 16667 1 429 . 1 1 40 40 ASN HA H 1 4.920 0.030 . 1 . . . . 40 ASN HA . 16667 1 430 . 1 1 40 40 ASN HB2 H 1 2.791 0.030 . 2 . . . . 40 ASN HB2 . 16667 1 431 . 1 1 40 40 ASN HB3 H 1 2.770 0.030 . 2 . . . . 40 ASN HB3 . 16667 1 432 . 1 1 40 40 ASN HD21 H 1 7.097 0.030 . 2 . . . . 40 ASN HD21 . 16667 1 433 . 1 1 40 40 ASN HD22 H 1 7.749 0.030 . 2 . . . . 40 ASN HD22 . 16667 1 434 . 1 1 40 40 ASN C C 13 174.602 0.300 . 1 . . . . 40 ASN C . 16667 1 435 . 1 1 40 40 ASN CA C 13 53.216 0.300 . 1 . . . . 40 ASN CA . 16667 1 436 . 1 1 40 40 ASN CB C 13 41.302 0.300 . 1 . . . . 40 ASN CB . 16667 1 437 . 1 1 40 40 ASN N N 15 115.781 0.300 . 1 . . . . 40 ASN N . 16667 1 438 . 1 1 40 40 ASN ND2 N 15 121.342 0.300 . 1 . . . . 40 ASN ND2 . 16667 1 439 . 1 1 41 41 ASP H H 1 8.893 0.030 . 1 . . . . 41 ASP H . 16667 1 440 . 1 1 41 41 ASP HA H 1 4.661 0.030 . 1 . . . . 41 ASP HA . 16667 1 441 . 1 1 41 41 ASP HB2 H 1 2.883 0.030 . 2 . . . . 41 ASP HB2 . 16667 1 442 . 1 1 41 41 ASP HB3 H 1 2.775 0.030 . 2 . . . . 41 ASP HB3 . 16667 1 443 . 1 1 41 41 ASP C C 13 177.965 0.300 . 1 . . . . 41 ASP C . 16667 1 444 . 1 1 41 41 ASP CA C 13 56.274 0.300 . 1 . . . . 41 ASP CA . 16667 1 445 . 1 1 41 41 ASP CB C 13 40.507 0.300 . 1 . . . . 41 ASP CB . 16667 1 446 . 1 1 41 41 ASP N N 15 117.432 0.300 . 1 . . . . 41 ASP N . 16667 1 447 . 1 1 42 42 VAL H H 1 9.067 0.030 . 1 . . . . 42 VAL H . 16667 1 448 . 1 1 42 42 VAL HA H 1 3.766 0.030 . 1 . . . . 42 VAL HA . 16667 1 449 . 1 1 42 42 VAL HB H 1 2.171 0.030 . 1 . . . . 42 VAL HB . 16667 1 450 . 1 1 42 42 VAL HG11 H 1 0.955 0.030 . 1 . . . . 42 VAL HG1 . 16667 1 451 . 1 1 42 42 VAL HG12 H 1 0.955 0.030 . 1 . . . . 42 VAL HG1 . 16667 1 452 . 1 1 42 42 VAL HG13 H 1 0.955 0.030 . 1 . . . . 42 VAL HG1 . 16667 1 453 . 1 1 42 42 VAL HG21 H 1 0.955 0.030 . 1 . . . . 42 VAL HG2 . 16667 1 454 . 1 1 42 42 VAL HG22 H 1 0.955 0.030 . 1 . . . . 42 VAL HG2 . 16667 1 455 . 1 1 42 42 VAL HG23 H 1 0.955 0.030 . 1 . . . . 42 VAL HG2 . 16667 1 456 . 1 1 42 42 VAL C C 13 178.301 0.300 . 1 . . . . 42 VAL C . 16667 1 457 . 1 1 42 42 VAL CA C 13 66.376 0.300 . 1 . . . . 42 VAL CA . 16667 1 458 . 1 1 42 42 VAL CB C 13 31.103 0.300 . 1 . . . . 42 VAL CB . 16667 1 459 . 1 1 42 42 VAL CG1 C 13 22.414 0.300 . 1 . . . . 42 VAL CG1 . 16667 1 460 . 1 1 42 42 VAL N N 15 127.223 0.300 . 1 . . . . 42 VAL N . 16667 1 461 . 1 1 43 43 TYR H H 1 9.226 0.030 . 1 . . . . 43 TYR H . 16667 1 462 . 1 1 43 43 TYR HA H 1 4.254 0.030 . 1 . . . . 43 TYR HA . 16667 1 463 . 1 1 43 43 TYR HB2 H 1 3.883 0.030 . 2 . . . . 43 TYR HB2 . 16667 1 464 . 1 1 43 43 TYR HB3 H 1 3.064 0.030 . 2 . . . . 43 TYR HB3 . 16667 1 465 . 1 1 43 43 TYR HD1 H 1 7.169 0.030 . 1 . . . . 43 TYR HD1 . 16667 1 466 . 1 1 43 43 TYR HD2 H 1 7.169 0.030 . 1 . . . . 43 TYR HD2 . 16667 1 467 . 1 1 43 43 TYR HE1 H 1 6.739 0.030 . 1 . . . . 43 TYR HE1 . 16667 1 468 . 1 1 43 43 TYR HE2 H 1 6.739 0.030 . 1 . . . . 43 TYR HE2 . 16667 1 469 . 1 1 43 43 TYR C C 13 177.881 0.300 . 1 . . . . 43 TYR C . 16667 1 470 . 1 1 43 43 TYR CA C 13 63.288 0.300 . 1 . . . . 43 TYR CA . 16667 1 471 . 1 1 43 43 TYR CB C 13 37.693 0.300 . 1 . . . . 43 TYR CB . 16667 1 472 . 1 1 43 43 TYR N N 15 123.195 0.300 . 1 . . . . 43 TYR N . 16667 1 473 . 1 1 44 44 THR H H 1 7.455 0.030 . 1 . . . . 44 THR H . 16667 1 474 . 1 1 44 44 THR HA H 1 3.695 0.030 . 1 . . . . 44 THR HA . 16667 1 475 . 1 1 44 44 THR HB H 1 4.239 0.030 . 1 . . . . 44 THR HB . 16667 1 476 . 1 1 44 44 THR HG21 H 1 1.285 0.030 . 1 . . . . 44 THR HG2 . 16667 1 477 . 1 1 44 44 THR HG22 H 1 1.285 0.030 . 1 . . . . 44 THR HG2 . 16667 1 478 . 1 1 44 44 THR HG23 H 1 1.285 0.030 . 1 . . . . 44 THR HG2 . 16667 1 479 . 1 1 44 44 THR C C 13 175.956 0.300 . 1 . . . . 44 THR C . 16667 1 480 . 1 1 44 44 THR CA C 13 66.471 0.300 . 1 . . . . 44 THR CA . 16667 1 481 . 1 1 44 44 THR CB C 13 68.465 0.300 . 1 . . . . 44 THR CB . 16667 1 482 . 1 1 44 44 THR CG2 C 13 22.250 0.300 . 1 . . . . 44 THR CG2 . 16667 1 483 . 1 1 44 44 THR N N 15 113.505 0.300 . 1 . . . . 44 THR N . 16667 1 484 . 1 1 45 45 ALA H H 1 7.567 0.030 . 1 . . . . 45 ALA H . 16667 1 485 . 1 1 45 45 ALA HA H 1 4.142 0.030 . 1 . . . . 45 ALA HA . 16667 1 486 . 1 1 45 45 ALA HB1 H 1 1.527 0.030 . 1 . . . . 45 ALA HB . 16667 1 487 . 1 1 45 45 ALA HB2 H 1 1.527 0.030 . 1 . . . . 45 ALA HB . 16667 1 488 . 1 1 45 45 ALA HB3 H 1 1.527 0.030 . 1 . . . . 45 ALA HB . 16667 1 489 . 1 1 45 45 ALA C C 13 181.041 0.300 . 1 . . . . 45 ALA C . 16667 1 490 . 1 1 45 45 ALA CA C 13 55.278 0.300 . 1 . . . . 45 ALA CA . 16667 1 491 . 1 1 45 45 ALA CB C 13 18.061 0.300 . 1 . . . . 45 ALA CB . 16667 1 492 . 1 1 45 45 ALA N N 15 124.106 0.300 . 1 . . . . 45 ALA N . 16667 1 493 . 1 1 46 46 CYS H H 1 8.953 0.030 . 1 . . . . 46 CYS H . 16667 1 494 . 1 1 46 46 CYS HA H 1 4.141 0.030 . 1 . . . . 46 CYS HA . 16667 1 495 . 1 1 46 46 CYS HB2 H 1 2.957 0.030 . 2 . . . . 46 CYS HB2 . 16667 1 496 . 1 1 46 46 CYS HB3 H 1 2.587 0.030 . 2 . . . . 46 CYS HB3 . 16667 1 497 . 1 1 46 46 CYS C C 13 176.389 0.300 . 1 . . . . 46 CYS C . 16667 1 498 . 1 1 46 46 CYS CA C 13 59.007 0.300 . 1 . . . . 46 CYS CA . 16667 1 499 . 1 1 46 46 CYS CB C 13 39.492 0.300 . 1 . . . . 46 CYS CB . 16667 1 500 . 1 1 46 46 CYS N N 15 118.854 0.300 . 1 . . . . 46 CYS N . 16667 1 501 . 1 1 47 47 HIS H H 1 8.791 0.030 . 1 . . . . 47 HIS H . 16667 1 502 . 1 1 47 47 HIS HA H 1 4.030 0.030 . 1 . . . . 47 HIS HA . 16667 1 503 . 1 1 47 47 HIS HB2 H 1 3.105 0.030 . 2 . . . . 47 HIS HB2 . 16667 1 504 . 1 1 47 47 HIS HB3 H 1 2.515 0.030 . 2 . . . . 47 HIS HB3 . 16667 1 505 . 1 1 47 47 HIS HD2 H 1 7.396 0.030 . 1 . . . . 47 HIS HD2 . 16667 1 506 . 1 1 47 47 HIS C C 13 176.888 0.300 . 1 . . . . 47 HIS C . 16667 1 507 . 1 1 47 47 HIS CA C 13 58.236 0.300 . 1 . . . . 47 HIS CA . 16667 1 508 . 1 1 47 47 HIS CB C 13 27.998 0.300 . 1 . . . . 47 HIS CB . 16667 1 509 . 1 1 47 47 HIS N N 15 118.564 0.300 . 1 . . . . 47 HIS N . 16667 1 510 . 1 1 48 48 GLU H H 1 8.193 0.030 . 1 . . . . 48 GLU H . 16667 1 511 . 1 1 48 48 GLU HA H 1 3.948 0.030 . 1 . . . . 48 GLU HA . 16667 1 512 . 1 1 48 48 GLU HB2 H 1 2.119 0.030 . 2 . . . . 48 GLU HB2 . 16667 1 513 . 1 1 48 48 GLU HB3 H 1 2.119 0.030 . 2 . . . . 48 GLU HB3 . 16667 1 514 . 1 1 48 48 GLU HG2 H 1 2.524 0.030 . 2 . . . . 48 GLU HG2 . 16667 1 515 . 1 1 48 48 GLU HG3 H 1 2.524 0.030 . 2 . . . . 48 GLU HG3 . 16667 1 516 . 1 1 48 48 GLU C C 13 176.747 0.300 . 1 . . . . 48 GLU C . 16667 1 517 . 1 1 48 48 GLU CA C 13 57.795 0.300 . 1 . . . . 48 GLU CA . 16667 1 518 . 1 1 48 48 GLU CB C 13 28.521 0.300 . 1 . . . . 48 GLU CB . 16667 1 519 . 1 1 48 48 GLU CG C 13 34.680 0.300 . 1 . . . . 48 GLU CG . 16667 1 520 . 1 1 48 48 GLU N N 15 119.070 0.300 . 1 . . . . 48 GLU N . 16667 1 521 . 1 1 49 49 ALA H H 1 7.401 0.030 . 1 . . . . 49 ALA H . 16667 1 522 . 1 1 49 49 ALA HA H 1 4.253 0.030 . 1 . . . . 49 ALA HA . 16667 1 523 . 1 1 49 49 ALA HB1 H 1 1.450 0.030 . 1 . . . . 49 ALA HB . 16667 1 524 . 1 1 49 49 ALA HB2 H 1 1.450 0.030 . 1 . . . . 49 ALA HB . 16667 1 525 . 1 1 49 49 ALA HB3 H 1 1.450 0.030 . 1 . . . . 49 ALA HB . 16667 1 526 . 1 1 49 49 ALA C C 13 177.408 0.300 . 1 . . . . 49 ALA C . 16667 1 527 . 1 1 49 49 ALA CA C 13 52.775 0.300 . 1 . . . . 49 ALA CA . 16667 1 528 . 1 1 49 49 ALA CB C 13 19.180 0.300 . 1 . . . . 49 ALA CB . 16667 1 529 . 1 1 49 49 ALA N N 15 119.805 0.300 . 1 . . . . 49 ALA N . 16667 1 530 . 1 1 50 50 GLN H H 1 7.407 0.030 . 1 . . . . 50 GLN H . 16667 1 531 . 1 1 50 50 GLN HA H 1 4.214 0.030 . 1 . . . . 50 GLN HA . 16667 1 532 . 1 1 50 50 GLN HB2 H 1 2.151 0.030 . 2 . . . . 50 GLN HB2 . 16667 1 533 . 1 1 50 50 GLN HB3 H 1 1.958 0.030 . 2 . . . . 50 GLN HB3 . 16667 1 534 . 1 1 50 50 GLN HE21 H 1 7.375 0.030 . 2 . . . . 50 GLN HE21 . 16667 1 535 . 1 1 50 50 GLN HE22 H 1 6.684 0.030 . 2 . . . . 50 GLN HE22 . 16667 1 536 . 1 1 50 50 GLN HG2 H 1 2.372 0.030 . 2 . . . . 50 GLN HG2 . 16667 1 537 . 1 1 50 50 GLN HG3 H 1 2.317 0.030 . 2 . . . . 50 GLN HG3 . 16667 1 538 . 1 1 50 50 GLN C C 13 175.186 0.300 . 1 . . . . 50 GLN C . 16667 1 539 . 1 1 50 50 GLN CA C 13 55.742 0.300 . 1 . . . . 50 GLN CA . 16667 1 540 . 1 1 50 50 GLN CB C 13 29.081 0.300 . 1 . . . . 50 GLN CB . 16667 1 541 . 1 1 50 50 GLN CG C 13 34.054 0.300 . 1 . . . . 50 GLN CG . 16667 1 542 . 1 1 50 50 GLN N N 15 117.360 0.300 . 1 . . . . 50 GLN N . 16667 1 543 . 1 1 50 50 GLN NE2 N 15 112.083 0.300 . 1 . . . . 50 GLN NE2 . 16667 1 544 . 1 1 51 51 LYS H H 1 7.876 0.030 . 1 . . . . 51 LYS H . 16667 1 545 . 1 1 51 51 LYS HA H 1 4.124 0.030 . 1 . . . . 51 LYS HA . 16667 1 546 . 1 1 51 51 LYS HB2 H 1 1.799 0.030 . 2 . . . . 51 LYS HB2 . 16667 1 547 . 1 1 51 51 LYS HB3 H 1 1.733 0.030 . 2 . . . . 51 LYS HB3 . 16667 1 548 . 1 1 51 51 LYS HG2 H 1 1.409 0.030 . 1 . . . . 51 LYS HG2 . 16667 1 549 . 1 1 51 51 LYS HG3 H 1 1.409 0.030 . 1 . . . . 51 LYS HG3 . 16667 1 550 . 1 1 51 51 LYS CA C 13 57.378 0.300 . 1 . . . . 51 LYS CA . 16667 1 551 . 1 1 51 51 LYS CB C 13 33.156 0.300 . 1 . . . . 51 LYS CB . 16667 1 552 . 1 1 51 51 LYS N N 15 125.284 0.300 . 1 . . . . 51 LYS N . 16667 1 stop_ save_