data_53313 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53313 _Entry.Title ; CTX14 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-08-12 _Entry.Accession_date 2025-08-12 _Entry.Last_release_date 2025-08-12 _Entry.Original_release_date 2025-08-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Celeste Hackney . M. . . 53313 2 Thomas Koch . L. . . 53313 3 Nicklas Ryding . L. . . 53313 4 Aymeric Rogalski . . . . 53313 5 Maren Watkins . . . . 53313 6 Baldomero Olivera . . . . 53313 7 Helena Safavi-Hemami . . . . 53313 8 Kaare Teilum . . . . 53313 9 Lars Ellgaard . . . . 53313 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53313 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 53313 '15N chemical shifts' 58 53313 '1H chemical shifts' 344 53313 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 . . 2026-06-05 . original BMRB . 53313 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53313 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemical shifts of the conotoxin CTX14 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Celeste Hackney . M. . . 53313 1 2 Thomas Koch . L. . . 53313 1 3 Nicklas Ryding . L. . . 53313 1 4 Aymeric Rogalski . . . . 53313 1 5 Maren Watkins . . . . 53313 1 6 Baldomero Olivera . . . . 53313 1 7 Helena Safavi-Hemami . . . . 53313 1 8 Kaare Teilum . . . . 53313 1 9 Lars Ellgaard . . . . 53313 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53313 _Assembly.ID 1 _Assembly.Name 'conotoxin CTX14' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'conotoxin CTX14' 1 $entity_1 . . yes native no no . . . 53313 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_asym_ID_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_asym_ID_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 4 4 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . . . 53313 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . . . 53313 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . . . 53313 1 4 disulfide single . 1 . 1 CYS 37 37 SG . 1 . 1 CYS 68 68 SG . . . . . . . . . . . . 53313 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53313 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QFFCPDSENDPLNCVETMAT TATCMQSNKDKSYSYACGYC GKKKESCFGNKVPVRDYNCK SRNIVNPCGGAAL ; _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 73 _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 . 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 . GLN . 53313 1 2 . PHE . 53313 1 3 . PHE . 53313 1 4 . CYS . 53313 1 5 . PRO . 53313 1 6 . ASP . 53313 1 7 . SER . 53313 1 8 . GLU . 53313 1 9 . ASN . 53313 1 10 . ASP . 53313 1 11 . PRO . 53313 1 12 . LEU . 53313 1 13 . ASN . 53313 1 14 . CYS . 53313 1 15 . VAL . 53313 1 16 . GLU . 53313 1 17 . THR . 53313 1 18 . MET . 53313 1 19 . ALA . 53313 1 20 . THR . 53313 1 21 . THR . 53313 1 22 . ALA . 53313 1 23 . THR . 53313 1 24 . CYS . 53313 1 25 . MET . 53313 1 26 . GLN . 53313 1 27 . SER . 53313 1 28 . ASN . 53313 1 29 . LYS . 53313 1 30 . ASP . 53313 1 31 . LYS . 53313 1 32 . SER . 53313 1 33 . TYR . 53313 1 34 . SER . 53313 1 35 . TYR . 53313 1 36 . ALA . 53313 1 37 . CYS . 53313 1 38 . GLY . 53313 1 39 . TYR . 53313 1 40 . CYS . 53313 1 41 . GLY . 53313 1 42 . LYS . 53313 1 43 . LYS . 53313 1 44 . LYS . 53313 1 45 . GLU . 53313 1 46 . SER . 53313 1 47 . CYS . 53313 1 48 . PHE . 53313 1 49 . GLY . 53313 1 50 . ASN . 53313 1 51 . LYS . 53313 1 52 . VAL . 53313 1 53 . PRO . 53313 1 54 . VAL . 53313 1 55 . ARG . 53313 1 56 . ASP . 53313 1 57 . TYR . 53313 1 58 . ASN . 53313 1 59 . CYS . 53313 1 60 . LYS . 53313 1 61 . SER . 53313 1 62 . ARG . 53313 1 63 . ASN . 53313 1 64 . ILE . 53313 1 65 . VAL . 53313 1 66 . ASN . 53313 1 67 . PRO . 53313 1 68 . CYS . 53313 1 69 . GLY . 53313 1 70 . GLY . 53313 1 71 . ALA . 53313 1 72 . ALA . 53313 1 73 . LEU . 53313 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 . GLN 1 1 53313 1 . PHE 2 2 53313 1 . PHE 3 3 53313 1 . CYS 4 4 53313 1 . PRO 5 5 53313 1 . ASP 6 6 53313 1 . SER 7 7 53313 1 . GLU 8 8 53313 1 . ASN 9 9 53313 1 . ASP 10 10 53313 1 . PRO 11 11 53313 1 . LEU 12 12 53313 1 . ASN 13 13 53313 1 . CYS 14 14 53313 1 . VAL 15 15 53313 1 . GLU 16 16 53313 1 . THR 17 17 53313 1 . MET 18 18 53313 1 . ALA 19 19 53313 1 . THR 20 20 53313 1 . THR 21 21 53313 1 . ALA 22 22 53313 1 . THR 23 23 53313 1 . CYS 24 24 53313 1 . MET 25 25 53313 1 . GLN 26 26 53313 1 . SER 27 27 53313 1 . ASN 28 28 53313 1 . LYS 29 29 53313 1 . ASP 30 30 53313 1 . LYS 31 31 53313 1 . SER 32 32 53313 1 . TYR 33 33 53313 1 . SER 34 34 53313 1 . TYR 35 35 53313 1 . ALA 36 36 53313 1 . CYS 37 37 53313 1 . GLY 38 38 53313 1 . TYR 39 39 53313 1 . CYS 40 40 53313 1 . GLY 41 41 53313 1 . LYS 42 42 53313 1 . LYS 43 43 53313 1 . LYS 44 44 53313 1 . GLU 45 45 53313 1 . SER 46 46 53313 1 . CYS 47 47 53313 1 . PHE 48 48 53313 1 . GLY 49 49 53313 1 . ASN 50 50 53313 1 . LYS 51 51 53313 1 . VAL 52 52 53313 1 . PRO 53 53 53313 1 . VAL 54 54 53313 1 . ARG 55 55 53313 1 . ASP 56 56 53313 1 . TYR 57 57 53313 1 . ASN 58 58 53313 1 . CYS 59 59 53313 1 . LYS 60 60 53313 1 . SER 61 61 53313 1 . ARG 62 62 53313 1 . ASN 63 63 53313 1 . ILE 64 64 53313 1 . VAL 65 65 53313 1 . ASN 66 66 53313 1 . PRO 67 67 53313 1 . CYS 68 68 53313 1 . GLY 69 69 53313 1 . GLY 70 70 53313 1 . ALA 71 71 53313 1 . ALA 72 72 53313 1 . LEU 73 73 53313 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53313 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 6492 organism . 'Conus magus' 'Conus magus' . . Eukaryota Metazoa Conus magus . . . . . . . . . . . . . 53313 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53313 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pLE657 . . . 53313 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53313 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 CTX14 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 53313 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 53313 1 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 53313 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53313 _Sample.ID 2 _Sample.Name 'Sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 CTX14 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 53313 2 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 53313 2 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 53313 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 53313 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Conditions 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' 0.2 . M 53313 1 pH 6.0 . pH 53313 1 pressure 1 . atm 53313 1 temperature 298 . K 53313 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53313 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53313 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53313 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 53313 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53313 _Software.ID 3 _Software.Type . _Software.Name XPLOR-NIH _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 53313 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53313 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53313 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53313 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name b750 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE IIIHD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53313 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 4 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 5 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 6 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 7 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 8 '3D H(CCO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 9 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 10 '2D 1H-13C HSQC aliphatic' no . no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 11 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 12 '3D 1H-13C NOESY aliphatic' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 13 '3D 1H-13C NOESY aromatic' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53313 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53313 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53313 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53313 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53313 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53313 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'List 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53313 1 2 '3D HNCO' . . . 53313 1 3 '3D HNCA' . . . 53313 1 4 '3D HN(CA)CO' . . . 53313 1 5 '3D HN(CO)CA' . . . 53313 1 6 '3D HNCACB' . . . 53313 1 7 '3D HN(CO)CACB' . . . 53313 1 8 '3D H(CCO)NH' . . . 53313 1 9 '3D 1H-15N NOESY' . . . 53313 1 10 '2D 1H-13C HSQC aliphatic' . . . 53313 1 11 '3D HCCH-TOCSY' . . . 53313 1 12 '3D 1H-13C NOESY aliphatic' . . . 53313 1 13 '3D 1H-13C NOESY aromatic' . . . 53313 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 4 $software_4 . . 53313 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 8 8 GLU HA H 1 3.195 0.02 . . . . . . . 8 E HA . 53313 1 2 . 1 . 1 8 8 GLU HB2 H 1 1.629 0.02 . . . . . . . 8 E HB2 . 53313 1 3 . 1 . 1 8 8 GLU HB3 H 1 1.621 0.02 . . . . . . . 8 E HB3 . 53313 1 4 . 1 . 1 8 8 GLU HG2 H 1 1.834 0.02 . . . . . . . 8 E HG2 . 53313 1 5 . 1 . 1 8 8 GLU HG3 H 1 1.915 0.02 . . . . . . . 8 E HG3 . 53313 1 6 . 1 . 1 8 8 GLU CA C 13 57.607 0.1 . . . . . . . 8 E CA . 53313 1 7 . 1 . 1 8 8 GLU CB C 13 29.533 0.1 . . . . . . . 8 E CB . 53313 1 8 . 1 . 1 8 8 GLU CG C 13 35.607 0.1 . . . . . . . 8 E CG . 53313 1 9 . 1 . 1 9 9 ASN H H 1 7.988 0.02 . . . . . . . 9 N HN . 53313 1 10 . 1 . 1 9 9 ASN HA H 1 4.637 0.02 . . . . . . . 9 N HA . 53313 1 11 . 1 . 1 9 9 ASN HB2 H 1 2.838 0.02 . . . . . . . 9 N HB2 . 53313 1 12 . 1 . 1 9 9 ASN HB3 H 1 2.523 0.02 . . . . . . . 9 N HB3 . 53313 1 13 . 1 . 1 9 9 ASN HD21 H 1 6.930 0.02 . . . . . . . 9 N HD21 . 53313 1 14 . 1 . 1 9 9 ASN HD22 H 1 7.478 0.02 . . . . . . . 9 N HD22 . 53313 1 15 . 1 . 1 9 9 ASN C C 13 175.049 0.1 . . . . . . . 9 N C . 53313 1 16 . 1 . 1 9 9 ASN CA C 13 53.210 0.1 . . . . . . . 9 N CA . 53313 1 17 . 1 . 1 9 9 ASN CB C 13 39.183 0.1 . . . . . . . 9 N CB . 53313 1 18 . 1 . 1 9 9 ASN N N 15 115.757 0.1 . . . . . . . 9 N N . 53313 1 19 . 1 . 1 9 9 ASN ND2 N 15 113.262 0.1 . . . . . . . 9 N ND2 . 53313 1 20 . 1 . 1 10 10 ASP H H 1 7.354 0.02 . . . . . . . 10 D HN . 53313 1 21 . 1 . 1 10 10 ASP CA C 13 53.066 0.1 . . . . . . . 10 D CA . 53313 1 22 . 1 . 1 10 10 ASP CB C 13 41.160 0.1 . . . . . . . 10 D CB . 53313 1 23 . 1 . 1 10 10 ASP N N 15 121.746 0.1 . . . . . . . 10 D N . 53313 1 24 . 1 . 1 11 11 PRO HA H 1 4.374 0.02 . . . . . . . 11 P HA . 53313 1 25 . 1 . 1 11 11 PRO HB2 H 1 2.352 0.02 . . . . . . . 11 P HB2 . 53313 1 26 . 1 . 1 11 11 PRO HB3 H 1 1.885 0.02 . . . . . . . 11 P HB3 . 53313 1 27 . 1 . 1 11 11 PRO HG2 H 1 2.057 0.02 . . . . . . . 11 P HG2 . 53313 1 28 . 1 . 1 11 11 PRO HG3 H 1 2.116 0.02 . . . . . . . 11 P HG3 . 53313 1 29 . 1 . 1 11 11 PRO HD2 H 1 3.884 0.02 . . . . . . . 11 P HD2 . 53313 1 30 . 1 . 1 11 11 PRO HD3 H 1 3.686 0.02 . . . . . . . 11 P HD3 . 53313 1 31 . 1 . 1 11 11 PRO CA C 13 63.222 0.1 . . . . . . . 11 P CA . 53313 1 32 . 1 . 1 11 11 PRO CB C 13 31.901 0.1 . . . . . . . 11 P CB . 53313 1 33 . 1 . 1 11 11 PRO CG C 13 27.932 0.1 . . . . . . . 11 P CG . 53313 1 34 . 1 . 1 11 11 PRO CD C 13 50.183 0.1 . . . . . . . 11 P CD . 53313 1 35 . 1 . 1 12 12 LEU H H 1 8.596 0.02 . . . . . . . 12 L HN . 53313 1 36 . 1 . 1 12 12 LEU HA H 1 4.184 0.02 . . . . . . . 12 L HA . 53313 1 37 . 1 . 1 12 12 LEU HB2 H 1 1.694 0.02 . . . . . . . 12 L HB2 . 53313 1 38 . 1 . 1 12 12 LEU HB3 H 1 1.785 0.02 . . . . . . . 12 L HB3 . 53313 1 39 . 1 . 1 12 12 LEU HG H 1 1.703 0.02 . . . . . . . 12 L HG . 53313 1 40 . 1 . 1 12 12 LEU HD11 H 1 0.980 0.02 . . . . . . . 12 L QD1 . 53313 1 41 . 1 . 1 12 12 LEU HD12 H 1 0.980 0.02 . . . . . . . 12 L QD1 . 53313 1 42 . 1 . 1 12 12 LEU HD13 H 1 0.980 0.02 . . . . . . . 12 L QD1 . 53313 1 43 . 1 . 1 12 12 LEU HD21 H 1 0.976 0.02 . . . . . . . 12 L QD2 . 53313 1 44 . 1 . 1 12 12 LEU HD22 H 1 0.976 0.02 . . . . . . . 12 L QD2 . 53313 1 45 . 1 . 1 12 12 LEU HD23 H 1 0.976 0.02 . . . . . . . 12 L QD2 . 53313 1 46 . 1 . 1 12 12 LEU CA C 13 55.739 0.1 . . . . . . . 12 L CA . 53313 1 47 . 1 . 1 12 12 LEU CB C 13 42.222 0.1 . . . . . . . 12 L CB . 53313 1 48 . 1 . 1 12 12 LEU CG C 13 27.730 0.1 . . . . . . . 12 L CG . 53313 1 49 . 1 . 1 12 12 LEU CD1 C 13 23.819 0.1 . . . . . . . 12 L CD1 . 53313 1 50 . 1 . 1 12 12 LEU CD2 C 13 23.833 0.1 . . . . . . . 12 L CD2 . 53313 1 51 . 1 . 1 12 12 LEU N N 15 122.874 0.1 . . . . . . . 12 L N . 53313 1 52 . 1 . 1 13 13 ASN H H 1 8.396 0.02 . . . . . . . 13 N HN . 53313 1 53 . 1 . 1 13 13 ASN HA H 1 4.383 0.02 . . . . . . . 13 N HA . 53313 1 54 . 1 . 1 13 13 ASN HB2 H 1 3.012 0.02 . . . . . . . 13 N HB2 . 53313 1 55 . 1 . 1 13 13 ASN HB3 H 1 2.610 0.02 . . . . . . . 13 N HB3 . 53313 1 56 . 1 . 1 13 13 ASN CA C 13 53.080 0.1 . . . . . . . 13 N CA . 53313 1 57 . 1 . 1 13 13 ASN CB C 13 36.842 0.1 . . . . . . . 13 N CB . 53313 1 58 . 1 . 1 13 13 ASN N N 15 116.509 0.1 . . . . . . . 13 N N . 53313 1 59 . 1 . 1 14 14 CYS H H 1 8.136 0.02 . . . . . . . 14 C HN . 53313 1 60 . 1 . 1 14 14 CYS HA H 1 4.745 0.02 . . . . . . . 14 C HA . 53313 1 61 . 1 . 1 14 14 CYS HB2 H 1 2.948 0.02 . . . . . . . 14 C HB2 . 53313 1 62 . 1 . 1 14 14 CYS CA C 13 56.908 0.1 . . . . . . . 14 C CA . 53313 1 63 . 1 . 1 14 14 CYS CB C 13 43.356 0.1 . . . . . . . 14 C CB . 53313 1 64 . 1 . 1 14 14 CYS N N 15 120.216 0.1 . . . . . . . 14 C N . 53313 1 65 . 1 . 1 15 15 VAL H H 1 8.780 0.02 . . . . . . . 15 V HN . 53313 1 66 . 1 . 1 15 15 VAL HA H 1 4.223 0.02 . . . . . . . 15 V HA . 53313 1 67 . 1 . 1 15 15 VAL HB H 1 1.992 0.02 . . . . . . . 15 V HB . 53313 1 68 . 1 . 1 15 15 VAL HG11 H 1 0.967 0.02 . . . . . . . 15 V QG1 . 53313 1 69 . 1 . 1 15 15 VAL HG12 H 1 0.967 0.02 . . . . . . . 15 V QG1 . 53313 1 70 . 1 . 1 15 15 VAL HG13 H 1 0.967 0.02 . . . . . . . 15 V QG1 . 53313 1 71 . 1 . 1 15 15 VAL HG21 H 1 0.883 0.02 . . . . . . . 15 V QG2 . 53313 1 72 . 1 . 1 15 15 VAL HG22 H 1 0.883 0.02 . . . . . . . 15 V QG2 . 53313 1 73 . 1 . 1 15 15 VAL HG23 H 1 0.883 0.02 . . . . . . . 15 V QG2 . 53313 1 74 . 1 . 1 15 15 VAL C C 13 175.100 0.1 . . . . . . . 15 V C . 53313 1 75 . 1 . 1 15 15 VAL CA C 13 61.946 0.1 . . . . . . . 15 V CA . 53313 1 76 . 1 . 1 15 15 VAL CB C 13 32.602 0.1 . . . . . . . 15 V CB . 53313 1 77 . 1 . 1 15 15 VAL CG1 C 13 20.889 0.1 . . . . . . . 15 V CG1 . 53313 1 78 . 1 . 1 15 15 VAL CG2 C 13 20.817 0.1 . . . . . . . 15 V CG2 . 53313 1 79 . 1 . 1 15 15 VAL N N 15 133.080 0.1 . . . . . . . 15 V N . 53313 1 80 . 1 . 1 16 16 GLU H H 1 9.061 0.02 . . . . . . . 16 E HN . 53313 1 81 . 1 . 1 16 16 GLU HA H 1 4.319 0.02 . . . . . . . 16 E HA . 53313 1 82 . 1 . 1 16 16 GLU HB2 H 1 2.224 0.02 . . . . . . . 16 E HB2 . 53313 1 83 . 1 . 1 16 16 GLU HB3 H 1 2.087 0.02 . . . . . . . 16 E HB3 . 53313 1 84 . 1 . 1 16 16 GLU HG2 H 1 2.530 0.02 . . . . . . . 16 E HG2 . 53313 1 85 . 1 . 1 16 16 GLU HG3 H 1 2.084 0.02 . . . . . . . 16 E HG3 . 53313 1 86 . 1 . 1 16 16 GLU C C 13 176.319 0.1 . . . . . . . 16 E C . 53313 1 87 . 1 . 1 16 16 GLU CA C 13 57.374 0.1 . . . . . . . 16 E CA . 53313 1 88 . 1 . 1 16 16 GLU CB C 13 30.980 0.1 . . . . . . . 16 E CB . 53313 1 89 . 1 . 1 16 16 GLU CG C 13 36.974 0.1 . . . . . . . 16 E CG . 53313 1 90 . 1 . 1 16 16 GLU N N 15 129.932 0.1 . . . . . . . 16 E N . 53313 1 91 . 1 . 1 17 17 THR H H 1 7.472 0.02 . . . . . . . 17 T HN . 53313 1 92 . 1 . 1 17 17 THR HA H 1 4.625 0.02 . . . . . . . 17 T HA . 53313 1 93 . 1 . 1 17 17 THR HB H 1 4.429 0.02 . . . . . . . 17 T HB . 53313 1 94 . 1 . 1 17 17 THR HG21 H 1 1.138 0.02 . . . . . . . 17 T QG2 . 53313 1 95 . 1 . 1 17 17 THR HG22 H 1 1.138 0.02 . . . . . . . 17 T QG2 . 53313 1 96 . 1 . 1 17 17 THR HG23 H 1 1.138 0.02 . . . . . . . 17 T QG2 . 53313 1 97 . 1 . 1 17 17 THR C C 13 175.228 0.1 . . . . . . . 17 T C . 53313 1 98 . 1 . 1 17 17 THR CA C 13 61.380 0.1 . . . . . . . 17 T CA . 53313 1 99 . 1 . 1 17 17 THR CB C 13 70.392 0.1 . . . . . . . 17 T CB . 53313 1 100 . 1 . 1 17 17 THR CG2 C 13 21.739 0.1 . . . . . . . 17 T CG2 . 53313 1 101 . 1 . 1 17 17 THR N N 15 117.086 0.1 . . . . . . . 17 T N . 53313 1 102 . 1 . 1 18 18 MET H H 1 10.228 0.02 . . . . . . . 18 M HN . 53313 1 103 . 1 . 1 18 18 MET HA H 1 4.902 0.02 . . . . . . . 18 M HA . 53313 1 104 . 1 . 1 18 18 MET HB2 H 1 2.057 0.02 . . . . . . . 18 M HB2 . 53313 1 105 . 1 . 1 18 18 MET HB3 H 1 2.192 0.02 . . . . . . . 18 M HB3 . 53313 1 106 . 1 . 1 18 18 MET HG2 H 1 2.668 0.02 . . . . . . . 18 M HG2 . 53313 1 107 . 1 . 1 18 18 MET HG3 H 1 2.711 0.02 . . . . . . . 18 M HG3 . 53313 1 108 . 1 . 1 18 18 MET HE1 H 1 2.099 0.02 . . . . . . . 18 M HE# . 53313 1 109 . 1 . 1 18 18 MET HE2 H 1 2.099 0.02 . . . . . . . 18 M HE# . 53313 1 110 . 1 . 1 18 18 MET HE3 H 1 2.099 0.02 . . . . . . . 18 M HE# . 53313 1 111 . 1 . 1 18 18 MET C C 13 176.920 0.1 . . . . . . . 18 M C . 53313 1 112 . 1 . 1 18 18 MET CA C 13 54.429 0.1 . . . . . . . 18 M CA . 53313 1 113 . 1 . 1 18 18 MET CB C 13 32.182 0.1 . . . . . . . 18 M CB . 53313 1 114 . 1 . 1 18 18 MET CG C 13 31.904 0.1 . . . . . . . 18 M CG . 53313 1 115 . 1 . 1 18 18 MET CE C 13 17.276 0.1 . . . . . . . 18 M CE . 53313 1 116 . 1 . 1 18 18 MET N N 15 125.752 0.1 . . . . . . . 18 M N . 53313 1 117 . 1 . 1 19 19 ALA H H 1 8.718 0.02 . . . . . . . 19 A HN . 53313 1 118 . 1 . 1 19 19 ALA HA H 1 3.758 0.02 . . . . . . . 19 A HA . 53313 1 119 . 1 . 1 19 19 ALA HB1 H 1 1.484 0.02 . . . . . . . 19 A HB# . 53313 1 120 . 1 . 1 19 19 ALA HB2 H 1 1.484 0.02 . . . . . . . 19 A HB# . 53313 1 121 . 1 . 1 19 19 ALA HB3 H 1 1.484 0.02 . . . . . . . 19 A HB# . 53313 1 122 . 1 . 1 19 19 ALA C C 13 178.239 0.1 . . . . . . . 19 A C . 53313 1 123 . 1 . 1 19 19 ALA CA C 13 56.235 0.1 . . . . . . . 19 A CA . 53313 1 124 . 1 . 1 19 19 ALA CB C 13 19.692 0.1 . . . . . . . 19 A CB . 53313 1 125 . 1 . 1 19 19 ALA N N 15 122.639 0.1 . . . . . . . 19 A N . 53313 1 126 . 1 . 1 20 20 THR H H 1 7.666 0.02 . . . . . . . 20 T HN . 53313 1 127 . 1 . 1 20 20 THR HA H 1 4.345 0.02 . . . . . . . 20 T HA . 53313 1 128 . 1 . 1 20 20 THR HB H 1 4.388 0.02 . . . . . . . 20 T HB . 53313 1 129 . 1 . 1 20 20 THR HG21 H 1 1.202 0.02 . . . . . . . 20 T QG2 . 53313 1 130 . 1 . 1 20 20 THR HG22 H 1 1.202 0.02 . . . . . . . 20 T QG2 . 53313 1 131 . 1 . 1 20 20 THR HG23 H 1 1.202 0.02 . . . . . . . 20 T QG2 . 53313 1 132 . 1 . 1 20 20 THR C C 13 174.489 0.1 . . . . . . . 20 T C . 53313 1 133 . 1 . 1 20 20 THR CA C 13 60.933 0.1 . . . . . . . 20 T CA . 53313 1 134 . 1 . 1 20 20 THR CB C 13 69.173 0.1 . . . . . . . 20 T CB . 53313 1 135 . 1 . 1 20 20 THR CG2 C 13 21.458 0.1 . . . . . . . 20 T CG2 . 53313 1 136 . 1 . 1 20 20 THR N N 15 101.946 0.1 . . . . . . . 20 T N . 53313 1 137 . 1 . 1 21 21 THR H H 1 7.826 0.02 . . . . . . . 21 T HN . 53313 1 138 . 1 . 1 21 21 THR HA H 1 4.167 0.02 . . . . . . . 21 T HA . 53313 1 139 . 1 . 1 21 21 THR HB H 1 4.166 0.02 . . . . . . . 21 T HB . 53313 1 140 . 1 . 1 21 21 THR HG21 H 1 1.218 0.02 . . . . . . . 21 T QG2 . 53313 1 141 . 1 . 1 21 21 THR HG22 H 1 1.218 0.02 . . . . . . . 21 T QG2 . 53313 1 142 . 1 . 1 21 21 THR HG23 H 1 1.218 0.02 . . . . . . . 21 T QG2 . 53313 1 143 . 1 . 1 21 21 THR C C 13 172.993 0.1 . . . . . . . 21 T C . 53313 1 144 . 1 . 1 21 21 THR CA C 13 63.848 0.1 . . . . . . . 21 T CA . 53313 1 145 . 1 . 1 21 21 THR CB C 13 69.844 0.1 . . . . . . . 21 T CB . 53313 1 146 . 1 . 1 21 21 THR CG2 C 13 21.429 0.1 . . . . . . . 21 T CG2 . 53313 1 147 . 1 . 1 21 21 THR N N 15 118.468 0.1 . . . . . . . 21 T N . 53313 1 148 . 1 . 1 22 22 ALA H H 1 8.655 0.02 . . . . . . . 22 A HN . 53313 1 149 . 1 . 1 22 22 ALA HA H 1 5.452 0.02 . . . . . . . 22 A HA . 53313 1 150 . 1 . 1 22 22 ALA HB1 H 1 1.043 0.02 . . . . . . . 22 A HB# . 53313 1 151 . 1 . 1 22 22 ALA HB2 H 1 1.043 0.02 . . . . . . . 22 A HB# . 53313 1 152 . 1 . 1 22 22 ALA HB3 H 1 1.043 0.02 . . . . . . . 22 A HB# . 53313 1 153 . 1 . 1 22 22 ALA C C 13 177.375 0.1 . . . . . . . 22 A C . 53313 1 154 . 1 . 1 22 22 ALA CA C 13 50.840 0.1 . . . . . . . 22 A CA . 53313 1 155 . 1 . 1 22 22 ALA CB C 13 22.205 0.1 . . . . . . . 22 A CB . 53313 1 156 . 1 . 1 22 22 ALA N N 15 132.707 0.1 . . . . . . . 22 A N . 53313 1 157 . 1 . 1 23 23 THR H H 1 9.046 0.02 . . . . . . . 23 T HN . 53313 1 158 . 1 . 1 23 23 THR HA H 1 4.667 0.02 . . . . . . . 23 T HA . 53313 1 159 . 1 . 1 23 23 THR HB H 1 3.849 0.02 . . . . . . . 23 T HB . 53313 1 160 . 1 . 1 23 23 THR HG21 H 1 1.410 0.02 . . . . . . . 23 T QG2 . 53313 1 161 . 1 . 1 23 23 THR HG22 H 1 1.410 0.02 . . . . . . . 23 T QG2 . 53313 1 162 . 1 . 1 23 23 THR HG23 H 1 1.410 0.02 . . . . . . . 23 T QG2 . 53313 1 163 . 1 . 1 23 23 THR CA C 13 62.602 0.1 . . . . . . . 23 T CA . 53313 1 164 . 1 . 1 23 23 THR CB C 13 70.877 0.1 . . . . . . . 23 T CB . 53313 1 165 . 1 . 1 23 23 THR CG2 C 13 22.180 0.1 . . . . . . . 23 T CG2 . 53313 1 166 . 1 . 1 23 23 THR N N 15 119.381 0.1 . . . . . . . 23 T N . 53313 1 167 . 1 . 1 24 24 CYS HA H 1 4.373 0.02 . . . . . . . 24 C HA . 53313 1 168 . 1 . 1 24 24 CYS HB2 H 1 2.946 0.02 . . . . . . . 24 C HB2 . 53313 1 169 . 1 . 1 24 24 CYS CA C 13 55.706 0.1 . . . . . . . 24 C CA . 53313 1 170 . 1 . 1 24 24 CYS CB C 13 39.339 0.1 . . . . . . . 24 C CB . 53313 1 171 . 1 . 1 25 25 MET H H 1 9.509 0.02 . . . . . . . 25 M HN . 53313 1 172 . 1 . 1 25 25 MET HA H 1 5.463 0.02 . . . . . . . 25 M HA . 53313 1 173 . 1 . 1 25 25 MET HB2 H 1 1.650 0.02 . . . . . . . 25 M HB2 . 53313 1 174 . 1 . 1 25 25 MET HB3 H 1 1.729 0.02 . . . . . . . 25 M HB3 . 53313 1 175 . 1 . 1 25 25 MET HG2 H 1 2.591 0.02 . . . . . . . 25 M HG2 . 53313 1 176 . 1 . 1 25 25 MET HG3 H 1 2.360 0.02 . . . . . . . 25 M HG3 . 53313 1 177 . 1 . 1 25 25 MET HE1 H 1 1.633 0.02 . . . . . . . 25 M HE# . 53313 1 178 . 1 . 1 25 25 MET HE2 H 1 1.633 0.02 . . . . . . . 25 M HE# . 53313 1 179 . 1 . 1 25 25 MET HE3 H 1 1.633 0.02 . . . . . . . 25 M HE# . 53313 1 180 . 1 . 1 25 25 MET C C 13 175.089 0.1 . . . . . . . 25 M C . 53313 1 181 . 1 . 1 25 25 MET CA C 13 52.535 0.1 . . . . . . . 25 M CA . 53313 1 182 . 1 . 1 25 25 MET CB C 13 35.292 0.1 . . . . . . . 25 M CB . 53313 1 183 . 1 . 1 25 25 MET CG C 13 32.994 0.1 . . . . . . . 25 M CG . 53313 1 184 . 1 . 1 25 25 MET CE C 13 17.256 0.1 . . . . . . . 25 M CE . 53313 1 185 . 1 . 1 25 25 MET N N 15 126.641 0.1 . . . . . . . 25 M N . 53313 1 186 . 1 . 1 26 26 GLN HA H 1 4.855 0.02 . . . . . . . 26 Q HA . 53313 1 187 . 1 . 1 26 26 GLN HB2 H 1 1.233 0.02 . . . . . . . 26 Q HB2 . 53313 1 188 . 1 . 1 26 26 GLN HB3 H 1 1.788 0.02 . . . . . . . 26 Q HB3 . 53313 1 189 . 1 . 1 26 26 GLN CA C 13 53.021 0.1 . . . . . . . 26 Q CA . 53313 1 190 . 1 . 1 26 26 GLN CB C 13 33.408 0.1 . . . . . . . 26 Q CB . 53313 1 191 . 1 . 1 27 27 SER H H 1 8.716 0.02 . . . . . . . 27 S HN . 53313 1 192 . 1 . 1 27 27 SER HA H 1 3.882 0.02 . . . . . . . 27 S HA . 53313 1 193 . 1 . 1 27 27 SER C C 13 177.015 0.1 . . . . . . . 27 S C . 53313 1 194 . 1 . 1 27 27 SER CA C 13 57.523 0.1 . . . . . . . 27 S CA . 53313 1 195 . 1 . 1 27 27 SER CB C 13 63.771 0.1 . . . . . . . 27 S CB . 53313 1 196 . 1 . 1 27 27 SER N N 15 119.519 0.1 . . . . . . . 27 S N . 53313 1 197 . 1 . 1 28 28 ASN H H 1 9.143 0.02 . . . . . . . 28 N HN . 53313 1 198 . 1 . 1 28 28 ASN HA H 1 4.601 0.02 . . . . . . . 28 N HA . 53313 1 199 . 1 . 1 28 28 ASN HB2 H 1 2.730 0.02 . . . . . . . 28 N HB2 . 53313 1 200 . 1 . 1 28 28 ASN HB3 H 1 2.717 0.02 . . . . . . . 28 N HB3 . 53313 1 201 . 1 . 1 28 28 ASN C C 13 176.162 0.1 . . . . . . . 28 N C . 53313 1 202 . 1 . 1 28 28 ASN CA C 13 54.590 0.1 . . . . . . . 28 N CA . 53313 1 203 . 1 . 1 28 28 ASN CB C 13 38.338 0.1 . . . . . . . 28 N CB . 53313 1 204 . 1 . 1 28 28 ASN N N 15 127.549 0.1 . . . . . . . 28 N N . 53313 1 205 . 1 . 1 29 29 LYS H H 1 8.277 0.02 . . . . . . . 29 K HN . 53313 1 206 . 1 . 1 29 29 LYS HA H 1 4.253 0.02 . . . . . . . 29 K HA . 53313 1 207 . 1 . 1 29 29 LYS HB2 H 1 1.721 0.02 . . . . . . . 29 K HB2 . 53313 1 208 . 1 . 1 29 29 LYS HB3 H 1 1.723 0.02 . . . . . . . 29 K HB3 . 53313 1 209 . 1 . 1 29 29 LYS HG2 H 1 1.357 0.02 . . . . . . . 29 K HG2 . 53313 1 210 . 1 . 1 29 29 LYS HG3 H 1 1.420 0.02 . . . . . . . 29 K HG3 . 53313 1 211 . 1 . 1 29 29 LYS C C 13 177.409 0.1 . . . . . . . 29 K C . 53313 1 212 . 1 . 1 29 29 LYS CA C 13 58.090 0.1 . . . . . . . 29 K CA . 53313 1 213 . 1 . 1 29 29 LYS CB C 13 32.876 0.1 . . . . . . . 29 K CB . 53313 1 214 . 1 . 1 29 29 LYS CG C 13 24.832 0.1 . . . . . . . 29 K CG . 53313 1 215 . 1 . 1 29 29 LYS N N 15 119.235 0.1 . . . . . . . 29 K N . 53313 1 216 . 1 . 1 30 30 ASP H H 1 7.306 0.02 . . . . . . . 30 D HN . 53313 1 217 . 1 . 1 30 30 ASP HA H 1 4.770 0.02 . . . . . . . 30 D HA . 53313 1 218 . 1 . 1 30 30 ASP HB2 H 1 2.640 0.02 . . . . . . . 30 D HB2 . 53313 1 219 . 1 . 1 30 30 ASP HB3 H 1 2.701 0.02 . . . . . . . 30 D HB3 . 53313 1 220 . 1 . 1 30 30 ASP C C 13 176.431 0.1 . . . . . . . 30 D C . 53313 1 221 . 1 . 1 30 30 ASP CA C 13 52.698 0.1 . . . . . . . 30 D CA . 53313 1 222 . 1 . 1 30 30 ASP CB C 13 41.619 0.1 . . . . . . . 30 D CB . 53313 1 223 . 1 . 1 30 30 ASP N N 15 113.714 0.1 . . . . . . . 30 D N . 53313 1 224 . 1 . 1 31 31 LYS H H 1 7.646 0.02 . . . . . . . 31 K HN . 53313 1 225 . 1 . 1 31 31 LYS HA H 1 4.027 0.02 . . . . . . . 31 K HA . 53313 1 226 . 1 . 1 31 31 LYS HB2 H 1 2.146 0.02 . . . . . . . 31 K HB2 . 53313 1 227 . 1 . 1 31 31 LYS HB3 H 1 1.891 0.02 . . . . . . . 31 K HB3 . 53313 1 228 . 1 . 1 31 31 LYS HG2 H 1 1.425 0.02 . . . . . . . 31 K HG2 . 53313 1 229 . 1 . 1 31 31 LYS HG3 H 1 1.231 0.02 . . . . . . . 31 K HG3 . 53313 1 230 . 1 . 1 31 31 LYS HD2 H 1 1.652 0.02 . . . . . . . 31 K HD2 . 53313 1 231 . 1 . 1 31 31 LYS HD3 H 1 1.537 0.02 . . . . . . . 31 K HD3 . 53313 1 232 . 1 . 1 31 31 LYS HE2 H 1 2.969 0.02 . . . . . . . 31 K QE . 53313 1 233 . 1 . 1 31 31 LYS HE3 H 1 2.969 0.02 . . . . . . . 31 K QE . 53313 1 234 . 1 . 1 31 31 LYS CA C 13 57.200 0.1 . . . . . . . 31 K CA . 53313 1 235 . 1 . 1 31 31 LYS CB C 13 29.118 0.1 . . . . . . . 31 K CB . 53313 1 236 . 1 . 1 31 31 LYS CG C 13 25.031 0.1 . . . . . . . 31 K CG . 53313 1 237 . 1 . 1 31 31 LYS CD C 13 28.223 0.1 . . . . . . . 31 K CD . 53313 1 238 . 1 . 1 31 31 LYS CE C 13 42.603 0.1 . . . . . . . 31 K CE . 53313 1 239 . 1 . 1 31 31 LYS N N 15 112.628 0.1 . . . . . . . 31 K N . 53313 1 240 . 1 . 1 32 32 SER HA H 1 4.262 0.02 . . . . . . . 32 S HA . 53313 1 241 . 1 . 1 32 32 SER HB2 H 1 4.013 0.02 . . . . . . . 32 S HB2 . 53313 1 242 . 1 . 1 32 32 SER HB3 H 1 3.833 0.02 . . . . . . . 32 S HB3 . 53313 1 243 . 1 . 1 32 32 SER C C 13 173.918 0.1 . . . . . . . 32 S C . 53313 1 244 . 1 . 1 32 32 SER CA C 13 58.295 0.1 . . . . . . . 32 S CA . 53313 1 245 . 1 . 1 32 32 SER CB C 13 64.757 0.1 . . . . . . . 32 S CB . 53313 1 246 . 1 . 1 33 33 TYR H H 1 8.637 0.02 . . . . . . . 33 Y HN . 53313 1 247 . 1 . 1 33 33 TYR HA H 1 5.584 0.02 . . . . . . . 33 Y HA . 53313 1 248 . 1 . 1 33 33 TYR HB2 H 1 3.087 0.02 . . . . . . . 33 Y HB2 . 53313 1 249 . 1 . 1 33 33 TYR HB3 H 1 2.475 0.02 . . . . . . . 33 Y HB3 . 53313 1 250 . 1 . 1 33 33 TYR HD1 H 1 6.932 0.02 . . . . . . . 33 Y QD . 53313 1 251 . 1 . 1 33 33 TYR HD2 H 1 6.932 0.02 . . . . . . . 33 Y QD . 53313 1 252 . 1 . 1 33 33 TYR HE1 H 1 6.633 0.02 . . . . . . . 33 Y QE . 53313 1 253 . 1 . 1 33 33 TYR HE2 H 1 6.633 0.02 . . . . . . . 33 Y QE . 53313 1 254 . 1 . 1 33 33 TYR C C 13 175.093 0.1 . . . . . . . 33 Y C . 53313 1 255 . 1 . 1 33 33 TYR CA C 13 57.578 0.1 . . . . . . . 33 Y CA . 53313 1 256 . 1 . 1 33 33 TYR CB C 13 41.367 0.1 . . . . . . . 33 Y CB . 53313 1 257 . 1 . 1 33 33 TYR CD2 C 13 133.119 0.1 . . . . . . . 33 Y CD2 . 53313 1 258 . 1 . 1 33 33 TYR CE2 C 13 117.535 0.1 . . . . . . . 33 Y CE2 . 53313 1 259 . 1 . 1 33 33 TYR N N 15 119.433 0.1 . . . . . . . 33 Y N . 53313 1 260 . 1 . 1 34 34 SER H H 1 8.934 0.02 . . . . . . . 34 S HN . 53313 1 261 . 1 . 1 34 34 SER HA H 1 4.443 0.02 . . . . . . . 34 S HA . 53313 1 262 . 1 . 1 34 34 SER HB2 H 1 3.926 0.02 . . . . . . . 34 S HB2 . 53313 1 263 . 1 . 1 34 34 SER HB3 H 1 3.798 0.02 . . . . . . . 34 S HB3 . 53313 1 264 . 1 . 1 34 34 SER C C 13 171.452 0.1 . . . . . . . 34 S C . 53313 1 265 . 1 . 1 34 34 SER CA C 13 57.590 0.1 . . . . . . . 34 S CA . 53313 1 266 . 1 . 1 34 34 SER CB C 13 65.242 0.1 . . . . . . . 34 S CB . 53313 1 267 . 1 . 1 34 34 SER N N 15 113.326 0.1 . . . . . . . 34 S N . 53313 1 268 . 1 . 1 35 35 TYR H H 1 8.673 0.02 . . . . . . . 35 Y HN . 53313 1 269 . 1 . 1 35 35 TYR HA H 1 5.474 0.02 . . . . . . . 35 Y HA . 53313 1 270 . 1 . 1 35 35 TYR HB2 H 1 2.643 0.02 . . . . . . . 35 Y HB2 . 53313 1 271 . 1 . 1 35 35 TYR HB3 H 1 2.665 0.02 . . . . . . . 35 Y HB3 . 53313 1 272 . 1 . 1 35 35 TYR HD1 H 1 6.972 0.02 . . . . . . . 35 Y QD . 53313 1 273 . 1 . 1 35 35 TYR HD2 H 1 6.972 0.02 . . . . . . . 35 Y QD . 53313 1 274 . 1 . 1 35 35 TYR HE1 H 1 6.673 0.02 . . . . . . . 35 Y QE . 53313 1 275 . 1 . 1 35 35 TYR HE2 H 1 6.673 0.02 . . . . . . . 35 Y QE . 53313 1 276 . 1 . 1 35 35 TYR C C 13 176.536 0.1 . . . . . . . 35 Y C . 53313 1 277 . 1 . 1 35 35 TYR CA C 13 58.333 0.1 . . . . . . . 35 Y CA . 53313 1 278 . 1 . 1 35 35 TYR CB C 13 41.649 0.1 . . . . . . . 35 Y CB . 53313 1 279 . 1 . 1 35 35 TYR CD2 C 13 133.514 0.1 . . . . . . . 35 Y CD2 . 53313 1 280 . 1 . 1 35 35 TYR CE1 C 13 117.571 0.1 . . . . . . . 35 Y CE1 . 53313 1 281 . 1 . 1 35 35 TYR N N 15 115.879 0.1 . . . . . . . 35 Y N . 53313 1 282 . 1 . 1 36 36 ALA H H 1 9.061 0.02 . . . . . . . 36 A HN . 53313 1 283 . 1 . 1 36 36 ALA HA H 1 4.787 0.02 . . . . . . . 36 A HA . 53313 1 284 . 1 . 1 36 36 ALA HB1 H 1 1.199 0.02 . . . . . . . 36 A HB# . 53313 1 285 . 1 . 1 36 36 ALA HB2 H 1 1.199 0.02 . . . . . . . 36 A HB# . 53313 1 286 . 1 . 1 36 36 ALA HB3 H 1 1.199 0.02 . . . . . . . 36 A HB# . 53313 1 287 . 1 . 1 36 36 ALA C C 13 177.166 0.1 . . . . . . . 36 A C . 53313 1 288 . 1 . 1 36 36 ALA CA C 13 50.038 0.1 . . . . . . . 36 A CA . 53313 1 289 . 1 . 1 36 36 ALA CB C 13 21.436 0.1 . . . . . . . 36 A CB . 53313 1 290 . 1 . 1 36 36 ALA N N 15 123.335 0.1 . . . . . . . 36 A N . 53313 1 291 . 1 . 1 37 37 CYS H H 1 9.134 0.02 . . . . . . . 37 C HN . 53313 1 292 . 1 . 1 37 37 CYS HA H 1 5.581 0.02 . . . . . . . 37 C HA . 53313 1 293 . 1 . 1 37 37 CYS HB2 H 1 3.297 0.02 . . . . . . . 37 C HB2 . 53313 1 294 . 1 . 1 37 37 CYS HB3 H 1 2.680 0.02 . . . . . . . 37 C HB3 . 53313 1 295 . 1 . 1 37 37 CYS C C 13 175.822 0.1 . . . . . . . 37 C C . 53313 1 296 . 1 . 1 37 37 CYS CA C 13 52.374 0.1 . . . . . . . 37 C CA . 53313 1 297 . 1 . 1 37 37 CYS CB C 13 37.760 0.1 . . . . . . . 37 C CB . 53313 1 298 . 1 . 1 37 37 CYS N N 15 119.739 0.1 . . . . . . . 37 C N . 53313 1 299 . 1 . 1 38 38 GLY H H 1 9.154 0.02 . . . . . . . 38 G HN . 53313 1 300 . 1 . 1 38 38 GLY HA2 H 1 4.494 0.02 . . . . . . . 38 G HA1 . 53313 1 301 . 1 . 1 38 38 GLY HA3 H 1 4.410 0.02 . . . . . . . 38 G HA2 . 53313 1 302 . 1 . 1 38 38 GLY C C 13 175.981 0.1 . . . . . . . 38 G C . 53313 1 303 . 1 . 1 38 38 GLY CA C 13 44.375 0.1 . . . . . . . 38 G CA . 53313 1 304 . 1 . 1 38 38 GLY N N 15 111.634 0.1 . . . . . . . 38 G N . 53313 1 305 . 1 . 1 39 39 TYR H H 1 11.308 0.02 . . . . . . . 39 Y HN . 53313 1 306 . 1 . 1 39 39 TYR HA H 1 4.276 0.02 . . . . . . . 39 Y HA . 53313 1 307 . 1 . 1 39 39 TYR HB2 H 1 3.320 0.02 . . . . . . . 39 Y HB2 . 53313 1 308 . 1 . 1 39 39 TYR HB3 H 1 3.119 0.02 . . . . . . . 39 Y HB3 . 53313 1 309 . 1 . 1 39 39 TYR HD1 H 1 7.142 0.02 . . . . . . . 39 Y QD . 53313 1 310 . 1 . 1 39 39 TYR HD2 H 1 7.142 0.02 . . . . . . . 39 Y QD . 53313 1 311 . 1 . 1 39 39 TYR HE1 H 1 6.907 0.02 . . . . . . . 39 Y QE . 53313 1 312 . 1 . 1 39 39 TYR HE2 H 1 6.907 0.02 . . . . . . . 39 Y QE . 53313 1 313 . 1 . 1 39 39 TYR C C 13 179.110 0.1 . . . . . . . 39 Y C . 53313 1 314 . 1 . 1 39 39 TYR CA C 13 62.029 0.1 . . . . . . . 39 Y CA . 53313 1 315 . 1 . 1 39 39 TYR CB C 13 39.097 0.1 . . . . . . . 39 Y CB . 53313 1 316 . 1 . 1 39 39 TYR CD1 C 13 133.311 0.1 . . . . . . . 39 Y CD1 . 53313 1 317 . 1 . 1 39 39 TYR CE2 C 13 118.348 0.1 . . . . . . . 39 Y CE2 . 53313 1 318 . 1 . 1 39 39 TYR N N 15 128.974 0.1 . . . . . . . 39 Y N . 53313 1 319 . 1 . 1 40 40 CYS H H 1 10.591 0.02 . . . . . . . 40 C HN . 53313 1 320 . 1 . 1 40 40 CYS HA H 1 4.454 0.02 . . . . . . . 40 C HA . 53313 1 321 . 1 . 1 40 40 CYS HB2 H 1 3.060 0.02 . . . . . . . 40 C HB2 . 53313 1 322 . 1 . 1 40 40 CYS HB3 H 1 3.021 0.02 . . . . . . . 40 C HB3 . 53313 1 323 . 1 . 1 40 40 CYS C C 13 178.387 0.1 . . . . . . . 40 C C . 53313 1 324 . 1 . 1 40 40 CYS CA C 13 55.181 0.1 . . . . . . . 40 C CA . 53313 1 325 . 1 . 1 40 40 CYS CB C 13 37.877 0.1 . . . . . . . 40 C CB . 53313 1 326 . 1 . 1 40 40 CYS N N 15 118.210 0.1 . . . . . . . 40 C N . 53313 1 327 . 1 . 1 41 41 GLY H H 1 7.286 0.02 . . . . . . . 41 G HN . 53313 1 328 . 1 . 1 41 41 GLY HA2 H 1 4.091 0.02 . . . . . . . 41 G HA1 . 53313 1 329 . 1 . 1 41 41 GLY HA3 H 1 4.278 0.02 . . . . . . . 41 G HA2 . 53313 1 330 . 1 . 1 41 41 GLY C C 13 175.877 0.1 . . . . . . . 41 G C . 53313 1 331 . 1 . 1 41 41 GLY CA C 13 47.551 0.1 . . . . . . . 41 G CA . 53313 1 332 . 1 . 1 41 41 GLY N N 15 110.860 0.1 . . . . . . . 41 G N . 53313 1 333 . 1 . 1 42 42 LYS H H 1 7.203 0.02 . . . . . . . 42 K HN . 53313 1 334 . 1 . 1 42 42 LYS HA H 1 3.699 0.02 . . . . . . . 42 K HA . 53313 1 335 . 1 . 1 42 42 LYS HB2 H 1 1.753 0.02 . . . . . . . 42 K HB2 . 53313 1 336 . 1 . 1 42 42 LYS HB3 H 1 1.912 0.02 . . . . . . . 42 K HB3 . 53313 1 337 . 1 . 1 42 42 LYS HG2 H 1 1.179 0.02 . . . . . . . 42 K HG2 . 53313 1 338 . 1 . 1 42 42 LYS HG3 H 1 1.325 0.02 . . . . . . . 42 K HG3 . 53313 1 339 . 1 . 1 42 42 LYS C C 13 178.680 0.1 . . . . . . . 42 K C . 53313 1 340 . 1 . 1 42 42 LYS CA C 13 60.126 0.1 . . . . . . . 42 K CA . 53313 1 341 . 1 . 1 42 42 LYS CB C 13 31.806 0.1 . . . . . . . 42 K CB . 53313 1 342 . 1 . 1 42 42 LYS CG C 13 24.546 0.1 . . . . . . . 42 K CG . 53313 1 343 . 1 . 1 42 42 LYS N N 15 121.737 0.1 . . . . . . . 42 K N . 53313 1 344 . 1 . 1 43 43 LYS H H 1 7.968 0.02 . . . . . . . 43 K HN . 53313 1 345 . 1 . 1 43 43 LYS C C 13 177.566 0.1 . . . . . . . 43 K C . 53313 1 346 . 1 . 1 43 43 LYS CA C 13 59.973 0.1 . . . . . . . 43 K CA . 53313 1 347 . 1 . 1 43 43 LYS CB C 13 32.212 0.1 . . . . . . . 43 K CB . 53313 1 348 . 1 . 1 43 43 LYS N N 15 120.881 0.1 . . . . . . . 43 K N . 53313 1 349 . 1 . 1 44 44 LYS H H 1 8.313 0.02 . . . . . . . 44 K HN . 53313 1 350 . 1 . 1 44 44 LYS HA H 1 3.785 0.02 . . . . . . . 44 K HA . 53313 1 351 . 1 . 1 44 44 LYS HB2 H 1 2.061 0.02 . . . . . . . 44 K HB2 . 53313 1 352 . 1 . 1 44 44 LYS HB3 H 1 2.056 0.02 . . . . . . . 44 K HB3 . 53313 1 353 . 1 . 1 44 44 LYS HG2 H 1 1.615 0.02 . . . . . . . 44 K HG2 . 53313 1 354 . 1 . 1 44 44 LYS HG3 H 1 1.559 0.02 . . . . . . . 44 K HG3 . 53313 1 355 . 1 . 1 44 44 LYS HE2 H 1 3.004 0.02 . . . . . . . 44 K HE2 . 53313 1 356 . 1 . 1 44 44 LYS HE3 H 1 2.999 0.02 . . . . . . . 44 K HE3 . 53313 1 357 . 1 . 1 44 44 LYS C C 13 179.311 0.1 . . . . . . . 44 K C . 53313 1 358 . 1 . 1 44 44 LYS CA C 13 60.829 0.1 . . . . . . . 44 K CA . 53313 1 359 . 1 . 1 44 44 LYS CB C 13 32.733 0.1 . . . . . . . 44 K CB . 53313 1 360 . 1 . 1 44 44 LYS CG C 13 25.451 0.1 . . . . . . . 44 K CG . 53313 1 361 . 1 . 1 44 44 LYS CE C 13 42.095 0.1 . . . . . . . 44 K CE . 53313 1 362 . 1 . 1 44 44 LYS N N 15 119.792 0.1 . . . . . . . 44 K N . 53313 1 363 . 1 . 1 45 45 GLU H H 1 8.268 0.02 . . . . . . . 45 E HN . 53313 1 364 . 1 . 1 45 45 GLU HA H 1 4.287 0.02 . . . . . . . 45 E HA . 53313 1 365 . 1 . 1 45 45 GLU HB2 H 1 1.921 0.02 . . . . . . . 45 E HB2 . 53313 1 366 . 1 . 1 45 45 GLU HB3 H 1 1.749 0.02 . . . . . . . 45 E HB3 . 53313 1 367 . 1 . 1 45 45 GLU HG2 H 1 2.492 0.02 . . . . . . . 45 E HG2 . 53313 1 368 . 1 . 1 45 45 GLU HG3 H 1 2.328 0.02 . . . . . . . 45 E HG3 . 53313 1 369 . 1 . 1 45 45 GLU C C 13 178.936 0.1 . . . . . . . 45 E C . 53313 1 370 . 1 . 1 45 45 GLU CA C 13 58.161 0.1 . . . . . . . 45 E CA . 53313 1 371 . 1 . 1 45 45 GLU CB C 13 29.660 0.1 . . . . . . . 45 E CB . 53313 1 372 . 1 . 1 45 45 GLU CG C 13 35.084 0.1 . . . . . . . 45 E CG . 53313 1 373 . 1 . 1 45 45 GLU N N 15 116.517 0.1 . . . . . . . 45 E N . 53313 1 374 . 1 . 1 46 46 SER H H 1 8.047 0.02 . . . . . . . 46 S HN . 53313 1 375 . 1 . 1 46 46 SER HA H 1 4.838 0.02 . . . . . . . 46 S HA . 53313 1 376 . 1 . 1 46 46 SER HB2 H 1 3.939 0.02 . . . . . . . 46 S HB2 . 53313 1 377 . 1 . 1 46 46 SER HB3 H 1 3.850 0.02 . . . . . . . 46 S HB3 . 53313 1 378 . 1 . 1 46 46 SER CA C 13 60.777 0.1 . . . . . . . 46 S CA . 53313 1 379 . 1 . 1 46 46 SER CB C 13 63.626 0.1 . . . . . . . 46 S CB . 53313 1 380 . 1 . 1 46 46 SER N N 15 113.944 0.1 . . . . . . . 46 S N . 53313 1 381 . 1 . 1 47 47 CYS H H 1 8.262 0.02 . . . . . . . 47 C HN . 53313 1 382 . 1 . 1 47 47 CYS C C 13 175.793 0.1 . . . . . . . 47 C C . 53313 1 383 . 1 . 1 47 47 CYS CA C 13 57.393 0.1 . . . . . . . 47 C CA . 53313 1 384 . 1 . 1 47 47 CYS CB C 13 38.367 0.1 . . . . . . . 47 C CB . 53313 1 385 . 1 . 1 47 47 CYS N N 15 117.438 0.1 . . . . . . . 47 C N . 53313 1 386 . 1 . 1 48 48 PHE H H 1 8.240 0.02 . . . . . . . 48 F HN . 53313 1 387 . 1 . 1 48 48 PHE HA H 1 5.172 0.02 . . . . . . . 48 F HA . 53313 1 388 . 1 . 1 48 48 PHE HB2 H 1 2.821 0.02 . . . . . . . 48 F HB2 . 53313 1 389 . 1 . 1 48 48 PHE HB3 H 1 3.510 0.02 . . . . . . . 48 F HB3 . 53313 1 390 . 1 . 1 48 48 PHE HD1 H 1 7.322 0.02 . . . . . . . 48 F QD . 53313 1 391 . 1 . 1 48 48 PHE HD2 H 1 7.322 0.02 . . . . . . . 48 F QD . 53313 1 392 . 1 . 1 48 48 PHE CA C 13 56.759 0.1 . . . . . . . 48 F CA . 53313 1 393 . 1 . 1 48 48 PHE CB C 13 40.835 0.1 . . . . . . . 48 F CB . 53313 1 394 . 1 . 1 48 48 PHE CD2 C 13 132.006 0.1 . . . . . . . 48 F CD2 . 53313 1 395 . 1 . 1 48 48 PHE N N 15 114.960 0.1 . . . . . . . 48 F N . 53313 1 396 . 1 . 1 49 49 GLY H H 1 7.785 0.02 . . . . . . . 49 G HN . 53313 1 397 . 1 . 1 49 49 GLY HA2 H 1 4.302 0.02 . . . . . . . 49 G HA1 . 53313 1 398 . 1 . 1 49 49 GLY HA3 H 1 4.133 0.02 . . . . . . . 49 G HA2 . 53313 1 399 . 1 . 1 49 49 GLY C C 13 174.784 0.1 . . . . . . . 49 G C . 53313 1 400 . 1 . 1 49 49 GLY CA C 13 45.901 0.1 . . . . . . . 49 G CA . 53313 1 401 . 1 . 1 49 49 GLY N N 15 108.273 0.1 . . . . . . . 49 G N . 53313 1 402 . 1 . 1 50 50 ASN H H 1 8.815 0.02 . . . . . . . 50 N HN . 53313 1 403 . 1 . 1 50 50 ASN HA H 1 4.416 0.02 . . . . . . . 50 N HA . 53313 1 404 . 1 . 1 50 50 ASN HB2 H 1 2.675 0.02 . . . . . . . 50 N HB2 . 53313 1 405 . 1 . 1 50 50 ASN HB3 H 1 3.237 0.02 . . . . . . . 50 N HB3 . 53313 1 406 . 1 . 1 50 50 ASN C C 13 174.002 0.1 . . . . . . . 50 N C . 53313 1 407 . 1 . 1 50 50 ASN CA C 13 53.806 0.1 . . . . . . . 50 N CA . 53313 1 408 . 1 . 1 50 50 ASN CB C 13 37.526 0.1 . . . . . . . 50 N CB . 53313 1 409 . 1 . 1 50 50 ASN N N 15 118.060 0.1 . . . . . . . 50 N N . 53313 1 410 . 1 . 1 51 51 LYS H H 1 7.247 0.02 . . . . . . . 51 K HN . 53313 1 411 . 1 . 1 51 51 LYS HA H 1 5.340 0.02 . . . . . . . 51 K HA . 53313 1 412 . 1 . 1 51 51 LYS HB2 H 1 1.587 0.02 . . . . . . . 51 K HB2 . 53313 1 413 . 1 . 1 51 51 LYS HB3 H 1 1.104 0.02 . . . . . . . 51 K HB3 . 53313 1 414 . 1 . 1 51 51 LYS HG2 H 1 1.481 0.02 . . . . . . . 51 K HG2 . 53313 1 415 . 1 . 1 51 51 LYS HG3 H 1 0.999 0.02 . . . . . . . 51 K HG3 . 53313 1 416 . 1 . 1 51 51 LYS HD2 H 1 1.377 0.02 . . . . . . . 51 K QD . 53313 1 417 . 1 . 1 51 51 LYS HD3 H 1 1.377 0.02 . . . . . . . 51 K QD . 53313 1 418 . 1 . 1 51 51 LYS HE2 H 1 2.848 0.02 . . . . . . . 51 K HE2 . 53313 1 419 . 1 . 1 51 51 LYS HE3 H 1 2.843 0.02 . . . . . . . 51 K HE3 . 53313 1 420 . 1 . 1 51 51 LYS C C 13 175.328 0.1 . . . . . . . 51 K C . 53313 1 421 . 1 . 1 51 51 LYS CA C 13 54.381 0.1 . . . . . . . 51 K CA . 53313 1 422 . 1 . 1 51 51 LYS CB C 13 38.992 0.1 . . . . . . . 51 K CB . 53313 1 423 . 1 . 1 51 51 LYS CG C 13 25.093 0.1 . . . . . . . 51 K CG . 53313 1 424 . 1 . 1 51 51 LYS CD C 13 30.053 0.1 . . . . . . . 51 K CD . 53313 1 425 . 1 . 1 51 51 LYS CE C 13 42.252 0.1 . . . . . . . 51 K CE . 53313 1 426 . 1 . 1 51 51 LYS N N 15 115.268 0.1 . . . . . . . 51 K N . 53313 1 427 . 1 . 1 53 53 PRO HA H 1 5.400 0.02 . . . . . . . 53 P HA . 53313 1 428 . 1 . 1 53 53 PRO HB2 H 1 2.028 0.02 . . . . . . . 53 P HB2 . 53313 1 429 . 1 . 1 53 53 PRO HB3 H 1 2.022 0.02 . . . . . . . 53 P HB3 . 53313 1 430 . 1 . 1 53 53 PRO CA C 13 62.738 0.1 . . . . . . . 53 P CA . 53313 1 431 . 1 . 1 53 53 PRO CB C 13 32.653 0.1 . . . . . . . 53 P CB . 53313 1 432 . 1 . 1 54 54 VAL H H 1 8.982 0.02 . . . . . . . 54 V HN . 53313 1 433 . 1 . 1 54 54 VAL HA H 1 4.963 0.02 . . . . . . . 54 V HA . 53313 1 434 . 1 . 1 54 54 VAL HB H 1 2.377 0.02 . . . . . . . 54 V HB . 53313 1 435 . 1 . 1 54 54 VAL HG11 H 1 0.981 0.02 . . . . . . . 54 V QG1 . 53313 1 436 . 1 . 1 54 54 VAL HG12 H 1 0.981 0.02 . . . . . . . 54 V QG1 . 53313 1 437 . 1 . 1 54 54 VAL HG13 H 1 0.981 0.02 . . . . . . . 54 V QG1 . 53313 1 438 . 1 . 1 54 54 VAL HG21 H 1 0.707 0.02 . . . . . . . 54 V QG2 . 53313 1 439 . 1 . 1 54 54 VAL HG22 H 1 0.707 0.02 . . . . . . . 54 V QG2 . 53313 1 440 . 1 . 1 54 54 VAL HG23 H 1 0.707 0.02 . . . . . . . 54 V QG2 . 53313 1 441 . 1 . 1 54 54 VAL CA C 13 59.237 0.1 . . . . . . . 54 V CA . 53313 1 442 . 1 . 1 54 54 VAL CB C 13 37.136 0.1 . . . . . . . 54 V CB . 53313 1 443 . 1 . 1 54 54 VAL CG1 C 13 22.553 0.1 . . . . . . . 54 V CG1 . 53313 1 444 . 1 . 1 54 54 VAL CG2 C 13 19.367 0.1 . . . . . . . 54 V CG2 . 53313 1 445 . 1 . 1 54 54 VAL N N 15 116.128 0.1 . . . . . . . 54 V N . 53313 1 446 . 1 . 1 57 57 TYR HA H 1 4.201 0.02 . . . . . . . 57 Y HA . 53313 1 447 . 1 . 1 57 57 TYR HB2 H 1 2.682 0.02 . . . . . . . 57 Y HB2 . 53313 1 448 . 1 . 1 57 57 TYR HB3 H 1 3.349 0.02 . . . . . . . 57 Y HB3 . 53313 1 449 . 1 . 1 57 57 TYR CA C 13 60.705 0.1 . . . . . . . 57 Y CA . 53313 1 450 . 1 . 1 57 57 TYR CB C 13 37.994 0.1 . . . . . . . 57 Y CB . 53313 1 451 . 1 . 1 58 58 ASN H H 1 7.489 0.02 . . . . . . . 58 N HN . 53313 1 452 . 1 . 1 58 58 ASN HA H 1 3.642 0.02 . . . . . . . 58 N HA . 53313 1 453 . 1 . 1 58 58 ASN HB2 H 1 1.454 0.02 . . . . . . . 58 N HB2 . 53313 1 454 . 1 . 1 58 58 ASN HB3 H 1 2.366 0.02 . . . . . . . 58 N HB3 . 53313 1 455 . 1 . 1 58 58 ASN C C 13 175.082 0.1 . . . . . . . 58 N C . 53313 1 456 . 1 . 1 58 58 ASN CA C 13 56.707 0.1 . . . . . . . 58 N CA . 53313 1 457 . 1 . 1 58 58 ASN CB C 13 39.088 0.1 . . . . . . . 58 N CB . 53313 1 458 . 1 . 1 58 58 ASN N N 15 117.851 0.1 . . . . . . . 58 N N . 53313 1 459 . 1 . 1 59 59 CYS H H 1 7.054 0.02 . . . . . . . 59 C HN . 53313 1 460 . 1 . 1 59 59 CYS HA H 1 4.139 0.02 . . . . . . . 59 C HA . 53313 1 461 . 1 . 1 59 59 CYS HB2 H 1 3.067 0.02 . . . . . . . 59 C HB2 . 53313 1 462 . 1 . 1 59 59 CYS HB3 H 1 2.185 0.02 . . . . . . . 59 C HB3 . 53313 1 463 . 1 . 1 59 59 CYS C C 13 175.982 0.1 . . . . . . . 59 C C . 53313 1 464 . 1 . 1 59 59 CYS CA C 13 63.314 0.1 . . . . . . . 59 C CA . 53313 1 465 . 1 . 1 59 59 CYS CB C 13 38.920 0.1 . . . . . . . 59 C CB . 53313 1 466 . 1 . 1 59 59 CYS N N 15 116.476 0.1 . . . . . . . 59 C N . 53313 1 467 . 1 . 1 60 60 LYS H H 1 8.181 0.02 . . . . . . . 60 K HN . 53313 1 468 . 1 . 1 60 60 LYS HA H 1 4.212 0.02 . . . . . . . 60 K HA . 53313 1 469 . 1 . 1 60 60 LYS HB2 H 1 1.767 0.02 . . . . . . . 60 K HB2 . 53313 1 470 . 1 . 1 60 60 LYS HB3 H 1 1.758 0.02 . . . . . . . 60 K HB3 . 53313 1 471 . 1 . 1 60 60 LYS HG2 H 1 1.521 0.02 . . . . . . . 60 K HG2 . 53313 1 472 . 1 . 1 60 60 LYS HG3 H 1 1.456 0.02 . . . . . . . 60 K HG3 . 53313 1 473 . 1 . 1 60 60 LYS C C 13 181.016 0.1 . . . . . . . 60 K C . 53313 1 474 . 1 . 1 60 60 LYS CA C 13 59.309 0.1 . . . . . . . 60 K CA . 53313 1 475 . 1 . 1 60 60 LYS CB C 13 32.830 0.1 . . . . . . . 60 K CB . 53313 1 476 . 1 . 1 60 60 LYS CG C 13 25.035 0.1 . . . . . . . 60 K CG . 53313 1 477 . 1 . 1 60 60 LYS N N 15 121.753 0.1 . . . . . . . 60 K N . 53313 1 478 . 1 . 1 61 61 SER H H 1 8.286 0.02 . . . . . . . 61 S HN . 53313 1 479 . 1 . 1 61 61 SER HA H 1 4.076 0.02 . . . . . . . 61 S HA . 53313 1 480 . 1 . 1 61 61 SER HB2 H 1 3.753 0.02 . . . . . . . 61 S HB2 . 53313 1 481 . 1 . 1 61 61 SER HB3 H 1 3.514 0.02 . . . . . . . 61 S HB3 . 53313 1 482 . 1 . 1 61 61 SER CA C 13 60.791 0.1 . . . . . . . 61 S CA . 53313 1 483 . 1 . 1 61 61 SER CB C 13 62.700 0.1 . . . . . . . 61 S CB . 53313 1 484 . 1 . 1 61 61 SER N N 15 113.292 0.1 . . . . . . . 61 S N . 53313 1 485 . 1 . 1 62 62 ARG H H 1 6.453 0.02 . . . . . . . 62 R HN . 53313 1 486 . 1 . 1 62 62 ARG HA H 1 4.364 0.02 . . . . . . . 62 R HA . 53313 1 487 . 1 . 1 62 62 ARG HB2 H 1 1.658 0.02 . . . . . . . 62 R HB2 . 53313 1 488 . 1 . 1 62 62 ARG HB3 H 1 1.887 0.02 . . . . . . . 62 R HB3 . 53313 1 489 . 1 . 1 62 62 ARG HG2 H 1 1.681 0.02 . . . . . . . 62 R HG2 . 53313 1 490 . 1 . 1 62 62 ARG HG3 H 1 1.453 0.02 . . . . . . . 62 R HG3 . 53313 1 491 . 1 . 1 62 62 ARG HD2 H 1 3.232 0.02 . . . . . . . 62 R HD2 . 53313 1 492 . 1 . 1 62 62 ARG HD3 H 1 2.804 0.02 . . . . . . . 62 R HD3 . 53313 1 493 . 1 . 1 62 62 ARG C C 13 174.764 0.1 . . . . . . . 62 R C . 53313 1 494 . 1 . 1 62 62 ARG CA C 13 55.501 0.1 . . . . . . . 62 R CA . 53313 1 495 . 1 . 1 62 62 ARG CB C 13 30.596 0.1 . . . . . . . 62 R CB . 53313 1 496 . 1 . 1 62 62 ARG CG C 13 28.649 0.1 . . . . . . . 62 R CG . 53313 1 497 . 1 . 1 62 62 ARG CD C 13 43.148 0.1 . . . . . . . 62 R CD . 53313 1 498 . 1 . 1 62 62 ARG N N 15 119.676 0.1 . . . . . . . 62 R N . 53313 1 499 . 1 . 1 63 63 ASN H H 1 7.905 0.02 . . . . . . . 63 N HN . 53313 1 500 . 1 . 1 63 63 ASN HA H 1 4.320 0.02 . . . . . . . 63 N HA . 53313 1 501 . 1 . 1 63 63 ASN HB2 H 1 2.988 0.02 . . . . . . . 63 N HB2 . 53313 1 502 . 1 . 1 63 63 ASN HB3 H 1 2.823 0.02 . . . . . . . 63 N HB3 . 53313 1 503 . 1 . 1 63 63 ASN HD21 H 1 6.814 0.02 . . . . . . . 63 N HD21 . 53313 1 504 . 1 . 1 63 63 ASN HD22 H 1 7.477 0.02 . . . . . . . 63 N HD22 . 53313 1 505 . 1 . 1 63 63 ASN C C 13 174.284 0.1 . . . . . . . 63 N C . 53313 1 506 . 1 . 1 63 63 ASN CA C 13 54.302 0.1 . . . . . . . 63 N CA . 53313 1 507 . 1 . 1 63 63 ASN CB C 13 36.828 0.1 . . . . . . . 63 N CB . 53313 1 508 . 1 . 1 63 63 ASN CG C 13 178.270 0.1 . . . . . . . 63 N CG . 53313 1 509 . 1 . 1 63 63 ASN N N 15 114.964 0.1 . . . . . . . 63 N N . 53313 1 510 . 1 . 1 63 63 ASN ND2 N 15 112.564 0.1 . . . . . . . 63 N ND2 . 53313 1 511 . 1 . 1 64 64 ILE H H 1 7.373 0.02 . . . . . . . 64 I HN . 53313 1 512 . 1 . 1 64 64 ILE HA H 1 3.969 0.02 . . . . . . . 64 I HA . 53313 1 513 . 1 . 1 64 64 ILE HB H 1 1.455 0.02 . . . . . . . 64 I HB . 53313 1 514 . 1 . 1 64 64 ILE HG12 H 1 1.216 0.02 . . . . . . . 64 I HG12 . 53313 1 515 . 1 . 1 64 64 ILE HG13 H 1 1.475 0.02 . . . . . . . 64 I HG13 . 53313 1 516 . 1 . 1 64 64 ILE HG21 H 1 0.877 0.02 . . . . . . . 64 I QG2 . 53313 1 517 . 1 . 1 64 64 ILE HG22 H 1 0.877 0.02 . . . . . . . 64 I QG2 . 53313 1 518 . 1 . 1 64 64 ILE HG23 H 1 0.877 0.02 . . . . . . . 64 I QG2 . 53313 1 519 . 1 . 1 64 64 ILE HD11 H 1 0.772 0.02 . . . . . . . 64 I QD1 . 53313 1 520 . 1 . 1 64 64 ILE HD12 H 1 0.772 0.02 . . . . . . . 64 I QD1 . 53313 1 521 . 1 . 1 64 64 ILE HD13 H 1 0.772 0.02 . . . . . . . 64 I QD1 . 53313 1 522 . 1 . 1 64 64 ILE C C 13 176.623 0.1 . . . . . . . 64 I C . 53313 1 523 . 1 . 1 64 64 ILE CA C 13 59.733 0.1 . . . . . . . 64 I CA . 53313 1 524 . 1 . 1 64 64 ILE CB C 13 36.625 0.1 . . . . . . . 64 I CB . 53313 1 525 . 1 . 1 64 64 ILE CG1 C 13 27.679 0.1 . . . . . . . 64 I CG1 . 53313 1 526 . 1 . 1 64 64 ILE CG2 C 13 17.879 0.1 . . . . . . . 64 I CG2 . 53313 1 527 . 1 . 1 64 64 ILE CD1 C 13 10.751 0.1 . . . . . . . 64 I CD1 . 53313 1 528 . 1 . 1 64 64 ILE N N 15 118.139 0.1 . . . . . . . 64 I N . 53313 1 529 . 1 . 1 65 65 VAL H H 1 8.573 0.02 . . . . . . . 65 V HN . 53313 1 530 . 1 . 1 65 65 VAL HA H 1 3.788 0.02 . . . . . . . 65 V HA . 53313 1 531 . 1 . 1 65 65 VAL HB H 1 2.002 0.02 . . . . . . . 65 V HB . 53313 1 532 . 1 . 1 65 65 VAL HG11 H 1 0.851 0.02 . . . . . . . 65 V QG1 . 53313 1 533 . 1 . 1 65 65 VAL HG12 H 1 0.851 0.02 . . . . . . . 65 V QG1 . 53313 1 534 . 1 . 1 65 65 VAL HG13 H 1 0.851 0.02 . . . . . . . 65 V QG1 . 53313 1 535 . 1 . 1 65 65 VAL HG21 H 1 1.048 0.02 . . . . . . . 65 V QG2 . 53313 1 536 . 1 . 1 65 65 VAL HG22 H 1 1.048 0.02 . . . . . . . 65 V QG2 . 53313 1 537 . 1 . 1 65 65 VAL HG23 H 1 1.048 0.02 . . . . . . . 65 V QG2 . 53313 1 538 . 1 . 1 65 65 VAL C C 13 175.315 0.1 . . . . . . . 65 V C . 53313 1 539 . 1 . 1 65 65 VAL CA C 13 63.374 0.1 . . . . . . . 65 V CA . 53313 1 540 . 1 . 1 65 65 VAL CB C 13 32.487 0.1 . . . . . . . 65 V CB . 53313 1 541 . 1 . 1 65 65 VAL CG1 C 13 20.792 0.1 . . . . . . . 65 V CG1 . 53313 1 542 . 1 . 1 65 65 VAL CG2 C 13 21.909 0.1 . . . . . . . 65 V CG2 . 53313 1 543 . 1 . 1 65 65 VAL N N 15 129.368 0.1 . . . . . . . 65 V N . 53313 1 544 . 1 . 1 66 66 ASN H H 1 8.647 0.02 . . . . . . . 66 N HN . 53313 1 545 . 1 . 1 66 66 ASN HA H 1 4.553 0.02 . . . . . . . 66 N HA . 53313 1 546 . 1 . 1 66 66 ASN HB2 H 1 2.870 0.02 . . . . . . . 66 N HB2 . 53313 1 547 . 1 . 1 66 66 ASN HB3 H 1 2.163 0.02 . . . . . . . 66 N HB3 . 53313 1 548 . 1 . 1 66 66 ASN HD21 H 1 7.031 0.02 . . . . . . . 66 N HD21 . 53313 1 549 . 1 . 1 66 66 ASN HD22 H 1 6.633 0.02 . . . . . . . 66 N HD22 . 53313 1 550 . 1 . 1 66 66 ASN C C 13 175.195 0.1 . . . . . . . 66 N C . 53313 1 551 . 1 . 1 66 66 ASN CA C 13 49.428 0.1 . . . . . . . 66 N CA . 53313 1 552 . 1 . 1 66 66 ASN CB C 13 38.181 0.1 . . . . . . . 66 N CB . 53313 1 553 . 1 . 1 66 66 ASN N N 15 125.561 0.1 . . . . . . . 66 N N . 53313 1 554 . 1 . 1 66 66 ASN ND2 N 15 107.218 0.1 . . . . . . . 66 N ND2 . 53313 1 555 . 1 . 1 67 67 PRO HA H 1 4.791 0.02 . . . . . . . 67 P HA . 53313 1 556 . 1 . 1 67 67 PRO HB2 H 1 2.226 0.02 . . . . . . . 67 P HB2 . 53313 1 557 . 1 . 1 67 67 PRO HB3 H 1 2.048 0.02 . . . . . . . 67 P HB3 . 53313 1 558 . 1 . 1 67 67 PRO HG2 H 1 1.750 0.02 . . . . . . . 67 P HG2 . 53313 1 559 . 1 . 1 67 67 PRO HG3 H 1 2.209 0.02 . . . . . . . 67 P HG3 . 53313 1 560 . 1 . 1 67 67 PRO HD2 H 1 3.758 0.02 . . . . . . . 67 P HD2 . 53313 1 561 . 1 . 1 67 67 PRO HD3 H 1 4.534 0.02 . . . . . . . 67 P HD3 . 53313 1 562 . 1 . 1 67 67 PRO C C 13 177.973 0.1 . . . . . . . 67 P C . 53313 1 563 . 1 . 1 67 67 PRO CA C 13 62.795 0.1 . . . . . . . 67 P CA . 53313 1 564 . 1 . 1 67 67 PRO CB C 13 32.530 0.1 . . . . . . . 67 P CB . 53313 1 565 . 1 . 1 67 67 PRO CG C 13 25.264 0.1 . . . . . . . 67 P CG . 53313 1 566 . 1 . 1 67 67 PRO CD C 13 50.337 0.1 . . . . . . . 67 P CD . 53313 1 567 . 1 . 1 68 68 CYS H H 1 8.376 0.02 . . . . . . . 68 C HN . 53313 1 568 . 1 . 1 68 68 CYS HA H 1 4.553 0.02 . . . . . . . 68 C HA . 53313 1 569 . 1 . 1 68 68 CYS HB2 H 1 2.850 0.02 . . . . . . . 68 C HB2 . 53313 1 570 . 1 . 1 68 68 CYS HB3 H 1 2.947 0.02 . . . . . . . 68 C HB3 . 53313 1 571 . 1 . 1 68 68 CYS C C 13 175.996 0.1 . . . . . . . 68 C C . 53313 1 572 . 1 . 1 68 68 CYS CA C 13 54.285 0.1 . . . . . . . 68 C CA . 53313 1 573 . 1 . 1 68 68 CYS CB C 13 35.931 0.1 . . . . . . . 68 C CB . 53313 1 574 . 1 . 1 68 68 CYS N N 15 119.779 0.1 . . . . . . . 68 C N . 53313 1 575 . 1 . 1 69 69 GLY H H 1 8.409 0.02 . . . . . . . 69 G HN . 53313 1 576 . 1 . 1 69 69 GLY HA2 H 1 3.945 0.02 . . . . . . . 69 G HA1 . 53313 1 577 . 1 . 1 69 69 GLY HA3 H 1 3.854 0.02 . . . . . . . 69 G HA2 . 53313 1 578 . 1 . 1 69 69 GLY C C 13 174.476 0.1 . . . . . . . 69 G C . 53313 1 579 . 1 . 1 69 69 GLY CA C 13 45.351 0.1 . . . . . . . 69 G CA . 53313 1 580 . 1 . 1 69 69 GLY N N 15 108.210 0.1 . . . . . . . 69 G N . 53313 1 581 . 1 . 1 70 70 GLY H H 1 7.996 0.02 . . . . . . . 70 G HN . 53313 1 582 . 1 . 1 70 70 GLY HA2 H 1 3.968 0.02 . . . . . . . 70 G HA1 . 53313 1 583 . 1 . 1 70 70 GLY HA3 H 1 3.898 0.02 . . . . . . . 70 G HA2 . 53313 1 584 . 1 . 1 70 70 GLY C C 13 173.579 0.1 . . . . . . . 70 G C . 53313 1 585 . 1 . 1 70 70 GLY CA C 13 44.830 0.1 . . . . . . . 70 G CA . 53313 1 586 . 1 . 1 70 70 GLY N N 15 108.505 0.1 . . . . . . . 70 G N . 53313 1 587 . 1 . 1 71 71 ALA H H 1 8.096 0.02 . . . . . . . 71 A HN . 53313 1 588 . 1 . 1 71 71 ALA HA H 1 4.275 0.02 . . . . . . . 71 A HA . 53313 1 589 . 1 . 1 71 71 ALA HB1 H 1 1.366 0.02 . . . . . . . 71 A HB# . 53313 1 590 . 1 . 1 71 71 ALA HB2 H 1 1.366 0.02 . . . . . . . 71 A HB# . 53313 1 591 . 1 . 1 71 71 ALA HB3 H 1 1.366 0.02 . . . . . . . 71 A HB# . 53313 1 592 . 1 . 1 71 71 ALA C C 13 177.213 0.1 . . . . . . . 71 A C . 53313 1 593 . 1 . 1 71 71 ALA CA C 13 52.233 0.1 . . . . . . . 71 A CA . 53313 1 594 . 1 . 1 71 71 ALA CB C 13 19.509 0.1 . . . . . . . 71 A CB . 53313 1 595 . 1 . 1 71 71 ALA N N 15 123.496 0.1 . . . . . . . 71 A N . 53313 1 596 . 1 . 1 72 72 ALA H H 1 8.227 0.02 . . . . . . . 72 A HN . 53313 1 597 . 1 . 1 72 72 ALA HA H 1 4.461 0.02 . . . . . . . 72 A HA . 53313 1 598 . 1 . 1 72 72 ALA HB1 H 1 1.375 0.02 . . . . . . . 72 A HB# . 53313 1 599 . 1 . 1 72 72 ALA HB2 H 1 1.375 0.02 . . . . . . . 72 A HB# . 53313 1 600 . 1 . 1 72 72 ALA HB3 H 1 1.375 0.02 . . . . . . . 72 A HB# . 53313 1 601 . 1 . 1 72 72 ALA C C 13 176.736 0.1 . . . . . . . 72 A C . 53313 1 602 . 1 . 1 72 72 ALA CA C 13 52.030 0.1 . . . . . . . 72 A CA . 53313 1 603 . 1 . 1 72 72 ALA CB C 13 19.365 0.1 . . . . . . . 72 A CB . 53313 1 604 . 1 . 1 72 72 ALA N N 15 123.759 0.1 . . . . . . . 72 A N . 53313 1 605 . 1 . 1 73 73 LEU H H 1 7.879 0.02 . . . . . . . 73 L HN . 53313 1 606 . 1 . 1 73 73 LEU HA H 1 4.198 0.02 . . . . . . . 73 L HA . 53313 1 607 . 1 . 1 73 73 LEU HB2 H 1 1.604 0.02 . . . . . . . 73 L HB2 . 53313 1 608 . 1 . 1 73 73 LEU HG H 1 1.622 0.02 . . . . . . . 73 L HG . 53313 1 609 . 1 . 1 73 73 LEU HD11 H 1 0.883 0.02 . . . . . . . 73 L QD1 . 53313 1 610 . 1 . 1 73 73 LEU HD12 H 1 0.883 0.02 . . . . . . . 73 L QD1 . 53313 1 611 . 1 . 1 73 73 LEU HD13 H 1 0.883 0.02 . . . . . . . 73 L QD1 . 53313 1 612 . 1 . 1 73 73 LEU HD21 H 1 0.904 0.02 . . . . . . . 73 L QD2 . 53313 1 613 . 1 . 1 73 73 LEU HD22 H 1 0.904 0.02 . . . . . . . 73 L QD2 . 53313 1 614 . 1 . 1 73 73 LEU HD23 H 1 0.904 0.02 . . . . . . . 73 L QD2 . 53313 1 615 . 1 . 1 73 73 LEU C C 13 182.597 0.1 . . . . . . . 73 L C . 53313 1 616 . 1 . 1 73 73 LEU CA C 13 56.642 0.1 . . . . . . . 73 L CA . 53313 1 617 . 1 . 1 73 73 LEU CB C 13 43.523 0.1 . . . . . . . 73 L CB . 53313 1 618 . 1 . 1 73 73 LEU CG C 13 27.302 0.1 . . . . . . . 73 L CG . 53313 1 619 . 1 . 1 73 73 LEU CD1 C 13 24.014 0.1 . . . . . . . 73 L CD1 . 53313 1 620 . 1 . 1 73 73 LEU CD2 C 13 24.790 0.1 . . . . . . . 73 L CD2 . 53313 1 621 . 1 . 1 73 73 LEU N N 15 127.763 0.1 . . . . . . . 73 L N . 53313 1 stop_ save_