data_53700 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53700 _Entry.Title ; 1H, 13C, 15N assignment of the jararacin (rJarc), a disintegrin from Bothrops jararaca ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-31 _Entry.Accession_date 2026-03-31 _Entry.Last_release_date 2026-03-31 _Entry.Original_release_date 2026-03-31 _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 ; Disintegrins are a family of small proteins that contain an Arg-Gly-Asp (RGD) sequence motif, which allows them to bind specifically to integrin receptors. Since integrins serve as the final common pathway leading to platelet aggregation through the formation of platelet-platelet bridges, disintegrins act as antagonists of fibrinogen receptors. Here, we report the characterization of the recombinat disintegrin, jararacin, identified in snake venom. ; _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 Ariana Vasconcelos . A. . 0000-0002-0215-9088 53700 2 Fabio Almeida . C.L. . 0000-0001-6046-7006 53700 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53700 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 162 53700 '15N chemical shifts' 49 53700 '1H chemical shifts' 269 53700 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 . . 2026-08-18 . original BMRB . 53700 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53700 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42295596 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR resonance assignments (1H, 13C, 15N) of jararacin (rJarc), a disintegrin from Bothrops jararaca ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 20 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 21 _Citation.Page_last 21 _Citation.Year 2026 _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 'Jorge Eduardo' Estrada . C. . . 53700 1 2 Ariana Vasconcelos . A. . . 53700 1 3 Russolina Zingali . B. . . 53700 1 4 Fabio Almeida . C.L. . . 53700 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Disintegrin 53700 1 NMR 53700 1 'Snake venon' 53700 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53700 _Assembly.ID 1 _Assembly.Name Jararacin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _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 7738.61 _Assembly.Enzyme_commission_number . _Assembly.Details Jararacin _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 Jararacin 1 $entity_1 . . yes native yes no . . . 53700 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 51072 . . 'solution NMR' . Homologous Jarastatin 53700 1 yes PDB 1J2L . . X-ray 1.7 Homologous Trimestatin 53700 1 yes PDB 2PJF . . 'solution NMR' . Homologous Rhodostomin 53700 1 yes PDB 4RQG . . X-ray 1.66 Homologous Rhodostomin 53700 1 yes PDB 89SE . . 'solution NMR' . Homologous Jarastatin 53700 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Jararacin is a disintegrin that inhibits the integrin aIIbb3, exhibiting antithrombotic and anticoagulant activity.' 53700 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53700 _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 ; EAGEECDCGTPGNPCCDAAT CKLRPGAQCAEGLCCDQCRF KGAGKICRRARGDNPDDRCT GQSADCPRNRFHA ; _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 Jararacin _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Jararacin is a disintegrin that inhibits the integrin aIIbb3, exhibiting antithrombotic and anticoagulant activity.' 53700 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 . GLU . 53700 1 2 . ALA . 53700 1 3 . GLY . 53700 1 4 . GLU . 53700 1 5 . GLU . 53700 1 6 . CYS . 53700 1 7 . ASP . 53700 1 8 . CYS . 53700 1 9 . GLY . 53700 1 10 . THR . 53700 1 11 . PRO . 53700 1 12 . GLY . 53700 1 13 . ASN . 53700 1 14 . PRO . 53700 1 15 . CYS . 53700 1 16 . CYS . 53700 1 17 . ASP . 53700 1 18 . ALA . 53700 1 19 . ALA . 53700 1 20 . THR . 53700 1 21 . CYS . 53700 1 22 . LYS . 53700 1 23 . LEU . 53700 1 24 . ARG . 53700 1 25 . PRO . 53700 1 26 . GLY . 53700 1 27 . ALA . 53700 1 28 . GLN . 53700 1 29 . CYS . 53700 1 30 . ALA . 53700 1 31 . GLU . 53700 1 32 . GLY . 53700 1 33 . LEU . 53700 1 34 . CYS . 53700 1 35 . CYS . 53700 1 36 . ASP . 53700 1 37 . GLN . 53700 1 38 . CYS . 53700 1 39 . ARG . 53700 1 40 . PHE . 53700 1 41 . LYS . 53700 1 42 . GLY . 53700 1 43 . ALA . 53700 1 44 . GLY . 53700 1 45 . LYS . 53700 1 46 . ILE . 53700 1 47 . CYS . 53700 1 48 . ARG . 53700 1 49 . ARG . 53700 1 50 . ALA . 53700 1 51 . ARG . 53700 1 52 . GLY . 53700 1 53 . ASP . 53700 1 54 . ASN . 53700 1 55 . PRO . 53700 1 56 . ASP . 53700 1 57 . ASP . 53700 1 58 . ARG . 53700 1 59 . CYS . 53700 1 60 . THR . 53700 1 61 . GLY . 53700 1 62 . GLN . 53700 1 63 . SER . 53700 1 64 . ALA . 53700 1 65 . ASP . 53700 1 66 . CYS . 53700 1 67 . PRO . 53700 1 68 . ARG . 53700 1 69 . ASN . 53700 1 70 . ARG . 53700 1 71 . PHE . 53700 1 72 . HIS . 53700 1 73 . ALA . 53700 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 . GLU 1 1 53700 1 . ALA 2 2 53700 1 . GLY 3 3 53700 1 . GLU 4 4 53700 1 . GLU 5 5 53700 1 . CYS 6 6 53700 1 . ASP 7 7 53700 1 . CYS 8 8 53700 1 . GLY 9 9 53700 1 . THR 10 10 53700 1 . PRO 11 11 53700 1 . GLY 12 12 53700 1 . ASN 13 13 53700 1 . PRO 14 14 53700 1 . CYS 15 15 53700 1 . CYS 16 16 53700 1 . ASP 17 17 53700 1 . ALA 18 18 53700 1 . ALA 19 19 53700 1 . THR 20 20 53700 1 . CYS 21 21 53700 1 . LYS 22 22 53700 1 . LEU 23 23 53700 1 . ARG 24 24 53700 1 . PRO 25 25 53700 1 . GLY 26 26 53700 1 . ALA 27 27 53700 1 . GLN 28 28 53700 1 . CYS 29 29 53700 1 . ALA 30 30 53700 1 . GLU 31 31 53700 1 . GLY 32 32 53700 1 . LEU 33 33 53700 1 . CYS 34 34 53700 1 . CYS 35 35 53700 1 . ASP 36 36 53700 1 . GLN 37 37 53700 1 . CYS 38 38 53700 1 . ARG 39 39 53700 1 . PHE 40 40 53700 1 . LYS 41 41 53700 1 . GLY 42 42 53700 1 . ALA 43 43 53700 1 . GLY 44 44 53700 1 . LYS 45 45 53700 1 . ILE 46 46 53700 1 . CYS 47 47 53700 1 . ARG 48 48 53700 1 . ARG 49 49 53700 1 . ALA 50 50 53700 1 . ARG 51 51 53700 1 . GLY 52 52 53700 1 . ASP 53 53 53700 1 . ASN 54 54 53700 1 . PRO 55 55 53700 1 . ASP 56 56 53700 1 . ASP 57 57 53700 1 . ARG 58 58 53700 1 . CYS 59 59 53700 1 . THR 60 60 53700 1 . GLY 61 61 53700 1 . GLN 62 62 53700 1 . SER 63 63 53700 1 . ALA 64 64 53700 1 . ASP 65 65 53700 1 . CYS 66 66 53700 1 . PRO 67 67 53700 1 . ARG 68 68 53700 1 . ASN 69 69 53700 1 . ARG 70 70 53700 1 . PHE 71 71 53700 1 . HIS 72 72 53700 1 . ALA 73 73 53700 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 53700 _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 . 8724 organism . 'Bothrops jararaca' 'Bothrops jararaca' . . Eukaryota Metazoa Bothrops jararaca . . . . . . . . . . . . . 53700 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 53700 _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' 'Komagataella phaffii' . . . Komagataella phaffii . . . plasmid . . pPIC9-Jarc . . . 53700 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53700 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details '173 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4, 1.8 mM, and KH2PO4 at pH 6.0' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Jararacin '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM 50 . . . 53700 1 2 NaCl 'natural abundance' . . . . . . 173 . . mM . . . . 53700 1 3 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 53700 1 4 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 53700 1 5 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 53700 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53700 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 1' _Sample_condition_list.Details '~500 uM of Jararacin in 173 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4, 1.8 mM, and KH2PO4 at pH 6.0' 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' 208 20.8 mM 53700 1 pH 7.4 0.1 pH 53700 1 pressure 1 0 atm 53700 1 temperature 298K 0.1 K 53700 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53700 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53700 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53700 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details 'Installed at NMRBox' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53700 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53700 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53700 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53700 _Software.ID 4 _Software.Type . _Software.Name NMRbox _Software.Version 2025 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53700 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 53700 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 53700 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 53700 _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 . . . . . . . . . . . . . . . . . 53700 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53700 1 3 '3D HNCO' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53700 1 4 '3D HNCACB' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53700 1 5 '3D CBCA(CO)NH' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53700 1 6 '3D HBHA(CO)NH' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53700 1 7 '3D HCCH-TOCSY' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53700 1 8 '3D (H)CCH-TOCSY' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53700 1 9 '3D 1H-13C NOESY aliphatic' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53700 1 10 '3D 1H-15N NOESY' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53700 1 11 '3D 1H-15N NOESY' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53700 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 53700 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site 'Federal University of Rio de Janeiro' _Computing_platform.Site_reference_ID . _Computing_platform.Details 'BioNMR Laboratory - CNRMN' 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 53700 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H, 13C, 15N' _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 . . . . . 53700 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 53700 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53700 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 53700 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name rJarc _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 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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' . . . 53700 1 2 '2D 1H-13C HSQC' . . . 53700 1 3 '3D HNCO' . . . 53700 1 4 '3D HNCACB' . . . 53700 1 5 '3D CBCA(CO)NH' . . . 53700 1 6 '3D HBHA(CO)NH' . . . 53700 1 7 '3D HCCH-TOCSY' . . . 53700 1 8 '3D (H)CCH-TOCSY' . . . 53700 1 9 '3D 1H-13C NOESY aliphatic' . . . 53700 1 10 '3D 1H-15N NOESY' . . . 53700 1 11 '3D 1H-15N NOESY' . . . 53700 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 $software_1 . . 53700 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 1 1 GLU C C 13 174.213 0.000 . 1 . . . . . 1 GLU C . 53700 1 2 . 1 . 1 2 2 ALA H H 1 7.416 0.010 . 1 . . . . . 2 ALA H . 53700 1 3 . 1 . 1 2 2 ALA HA H 1 3.679 0.021 . 1 . . . . . 2 ALA HA . 53700 1 4 . 1 . 1 2 2 ALA HB1 H 1 1.245 0.016 . 1 . . . . . 2 ALA HB1 . 53700 1 5 . 1 . 1 2 2 ALA HB2 H 1 1.245 0.016 . 1 . . . . . 2 ALA HB2 . 53700 1 6 . 1 . 1 2 2 ALA HB3 H 1 1.245 0.016 . 1 . . . . . 2 ALA HB3 . 53700 1 7 . 1 . 1 2 2 ALA C C 13 179.757 0.000 . 1 . . . . . 2 ALA C . 53700 1 8 . 1 . 1 2 2 ALA CA C 13 52.708 0.029 . 1 . . . . . 2 ALA CA . 53700 1 9 . 1 . 1 2 2 ALA CB C 13 18.367 0.073 . 1 . . . . . 2 ALA CB . 53700 1 10 . 1 . 1 2 2 ALA N N 15 120.977 0.047 . 1 . . . . . 2 ALA N . 53700 1 11 . 1 . 1 3 3 GLY H H 1 8.562 0.007 . 1 . . . . . 3 GLY H . 53700 1 12 . 1 . 1 3 3 GLY HA2 H 1 4.040 0.018 . 2 . . . . . 3 GLY HA2 . 53700 1 13 . 1 . 1 3 3 GLY HA3 H 1 3.966 0.003 . 2 . . . . . 3 GLY HA3 . 53700 1 14 . 1 . 1 3 3 GLY C C 13 174.446 0.000 . 1 . . . . . 3 GLY C . 53700 1 15 . 1 . 1 3 3 GLY CA C 13 45.303 0.017 . 1 . . . . . 3 GLY CA . 53700 1 16 . 1 . 1 3 3 GLY N N 15 109.897 0.042 . 1 . . . . . 3 GLY N . 53700 1 17 . 1 . 1 4 4 GLU H H 1 8.196 0.008 . 1 . . . . . 4 GLU H . 53700 1 18 . 1 . 1 4 4 GLU HA H 1 4.303 0.028 . 1 . . . . . 4 GLU HA . 53700 1 19 . 1 . 1 4 4 GLU HB2 H 1 2.038 0.002 . 2 . . . . . 4 GLU HB2 . 53700 1 20 . 1 . 1 4 4 GLU HB3 H 1 1.927 0.019 . 2 . . . . . 4 GLU HB3 . 53700 1 21 . 1 . 1 4 4 GLU HG2 H 1 2.272 0.014 . 1 . . . . . 4 GLU HG2 . 53700 1 22 . 1 . 1 4 4 GLU HG3 H 1 2.272 0.014 . 1 . . . . . 4 GLU HG3 . 53700 1 23 . 1 . 1 4 4 GLU C C 13 176.421 0.000 . 1 . . . . . 4 GLU C . 53700 1 24 . 1 . 1 4 4 GLU CA C 13 56.555 0.028 . 1 . . . . . 4 GLU CA . 53700 1 25 . 1 . 1 4 4 GLU CB C 13 30.588 0.097 . 1 . . . . . 4 GLU CB . 53700 1 26 . 1 . 1 4 4 GLU CG C 13 36.252 0.000 . 1 . . . . . 4 GLU CG . 53700 1 27 . 1 . 1 4 4 GLU N N 15 120.249 0.017 . 1 . . . . . 4 GLU N . 53700 1 28 . 1 . 1 5 5 GLU H H 1 8.630 0.006 . 1 . . . . . 5 GLU H . 53700 1 29 . 1 . 1 5 5 GLU HA H 1 4.254 0.032 . 1 . . . . . 5 GLU HA . 53700 1 30 . 1 . 1 5 5 GLU HB2 H 1 2.039 0.010 . 2 . . . . . 5 GLU HB2 . 53700 1 31 . 1 . 1 5 5 GLU HB3 H 1 1.940 0.008 . 2 . . . . . 5 GLU HB3 . 53700 1 32 . 1 . 1 5 5 GLU HG2 H 1 2.274 0.011 . 1 . . . . . 5 GLU HG2 . 53700 1 33 . 1 . 1 5 5 GLU HG3 H 1 2.274 0.011 . 1 . . . . . 5 GLU HG3 . 53700 1 34 . 1 . 1 5 5 GLU C C 13 176.226 0.000 . 1 . . . . . 5 GLU C . 53700 1 35 . 1 . 1 5 5 GLU CA C 13 56.258 0.155 . 1 . . . . . 5 GLU CA . 53700 1 36 . 1 . 1 5 5 GLU CB C 13 29.885 0.025 . 1 . . . . . 5 GLU CB . 53700 1 37 . 1 . 1 5 5 GLU CG C 13 36.425 0.000 . 1 . . . . . 5 GLU CG . 53700 1 38 . 1 . 1 5 5 GLU N N 15 121.291 0.004 . 1 . . . . . 5 GLU N . 53700 1 39 . 1 . 1 6 6 CYS H H 1 8.244 0.017 . 1 . . . . . 6 CYS H . 53700 1 40 . 1 . 1 6 6 CYS HA H 1 4.766 0.040 . 1 . . . . . 6 CYS HA . 53700 1 41 . 1 . 1 6 6 CYS HB2 H 1 2.663 0.021 . 2 . . . . . 6 CYS HB2 . 53700 1 42 . 1 . 1 6 6 CYS HB3 H 1 3.808 0.004 . 2 . . . . . 6 CYS HB3 . 53700 1 43 . 1 . 1 6 6 CYS C C 13 176.020 0.000 . 1 . . . . . 6 CYS C . 53700 1 44 . 1 . 1 6 6 CYS CA C 13 53.687 0.018 . 1 . . . . . 6 CYS CA . 53700 1 45 . 1 . 1 6 6 CYS CB C 13 37.972 0.104 . 1 . . . . . 6 CYS CB . 53700 1 46 . 1 . 1 6 6 CYS N N 15 119.574 0.057 . 1 . . . . . 6 CYS N . 53700 1 47 . 1 . 1 7 7 ASP H H 1 8.658 0.010 . 1 . . . . . 7 ASP H . 53700 1 48 . 1 . 1 7 7 ASP HA H 1 4.730 0.030 . 1 . . . . . 7 ASP HA . 53700 1 49 . 1 . 1 7 7 ASP HB2 H 1 2.626 0.009 . 1 . . . . . 7 ASP HB2 . 53700 1 50 . 1 . 1 7 7 ASP HB3 H 1 2.626 0.009 . 1 . . . . . 7 ASP HB3 . 53700 1 51 . 1 . 1 7 7 ASP C C 13 175.803 0.000 . 1 . . . . . 7 ASP C . 53700 1 52 . 1 . 1 7 7 ASP CA C 13 56.167 0.067 . 1 . . . . . 7 ASP CA . 53700 1 53 . 1 . 1 7 7 ASP CB C 13 42.063 0.093 . 1 . . . . . 7 ASP CB . 53700 1 54 . 1 . 1 7 7 ASP N N 15 120.580 0.019 . 1 . . . . . 7 ASP N . 53700 1 55 . 1 . 1 8 8 CYS H H 1 7.075 0.016 . 1 . . . . . 8 CYS H . 53700 1 56 . 1 . 1 8 8 CYS HA H 1 4.661 0.016 . 1 . . . . . 8 CYS HA . 53700 1 57 . 1 . 1 8 8 CYS HB2 H 1 3.238 0.019 . 2 . . . . . 8 CYS HB2 . 53700 1 58 . 1 . 1 8 8 CYS HB3 H 1 2.901 0.013 . 2 . . . . . 8 CYS HB3 . 53700 1 59 . 1 . 1 8 8 CYS CA C 13 57.078 0.052 . 1 . . . . . 8 CYS CA . 53700 1 60 . 1 . 1 8 8 CYS CB C 13 44.930 0.020 . 1 . . . . . 8 CYS CB . 53700 1 61 . 1 . 1 8 8 CYS N N 15 114.307 0.017 . 1 . . . . . 8 CYS N . 53700 1 62 . 1 . 1 9 9 GLY H H 1 8.416 0.007 . 1 . . . . . 9 GLY H . 53700 1 63 . 1 . 1 9 9 GLY HA2 H 1 3.811 0.037 . 2 . . . . . 9 GLY HA2 . 53700 1 64 . 1 . 1 9 9 GLY HA3 H 1 3.962 0.030 . 2 . . . . . 9 GLY HA3 . 53700 1 65 . 1 . 1 9 9 GLY C C 13 173.627 0.000 . 1 . . . . . 9 GLY C . 53700 1 66 . 1 . 1 9 9 GLY CA C 13 45.710 0.049 . 1 . . . . . 9 GLY CA . 53700 1 67 . 1 . 1 9 9 GLY N N 15 107.487 0.025 . 1 . . . . . 9 GLY N . 53700 1 68 . 1 . 1 10 10 THR H H 1 7.644 0.005 . 1 . . . . . 10 THR H . 53700 1 69 . 1 . 1 10 10 THR HA H 1 4.359 0.004 . 1 . . . . . 10 THR HA . 53700 1 70 . 1 . 1 10 10 THR HB H 1 4.241 0.039 . 1 . . . . . 10 THR HB . 53700 1 71 . 1 . 1 10 10 THR HG21 H 1 1.216 0.013 . 1 . . . . . 10 THR HG21 . 53700 1 72 . 1 . 1 10 10 THR HG22 H 1 1.216 0.013 . 1 . . . . . 10 THR HG22 . 53700 1 73 . 1 . 1 10 10 THR HG23 H 1 1.216 0.013 . 1 . . . . . 10 THR HG23 . 53700 1 74 . 1 . 1 10 10 THR CA C 13 62.028 0.000 . 1 . . . . . 10 THR CA . 53700 1 75 . 1 . 1 10 10 THR CB C 13 69.769 0.000 . 1 . . . . . 10 THR CB . 53700 1 76 . 1 . 1 10 10 THR CG2 C 13 21.671 0.033 . 1 . . . . . 10 THR CG2 . 53700 1 77 . 1 . 1 10 10 THR N N 15 113.500 0.016 . 1 . . . . . 10 THR N . 53700 1 78 . 1 . 1 12 12 GLY HA2 H 1 3.975 0.002 . 1 . . . . . 12 GLY HA2 . 53700 1 79 . 1 . 1 12 12 GLY HA3 H 1 3.976 0.002 . 1 . . . . . 12 GLY HA3 . 53700 1 80 . 1 . 1 12 12 GLY C C 13 174.308 0.000 . 1 . . . . . 12 GLY C . 53700 1 81 . 1 . 1 12 12 GLY CA C 13 45.400 0.015 . 1 . . . . . 12 GLY CA . 53700 1 82 . 1 . 1 13 13 ASN H H 1 7.974 0.022 . 1 . . . . . 13 ASN H . 53700 1 83 . 1 . 1 13 13 ASN HA H 1 4.928 0.000 . 1 . . . . . 13 ASN HA . 53700 1 84 . 1 . 1 13 13 ASN HB2 H 1 2.728 0.045 . 1 . . . . . 13 ASN HB2 . 53700 1 85 . 1 . 1 13 13 ASN HB3 H 1 2.728 0.045 . 1 . . . . . 13 ASN HB3 . 53700 1 86 . 1 . 1 13 13 ASN CA C 13 51.232 0.154 . 1 . . . . . 13 ASN CA . 53700 1 87 . 1 . 1 13 13 ASN CB C 13 39.461 0.028 . 1 . . . . . 13 ASN CB . 53700 1 88 . 1 . 1 13 13 ASN N N 15 122.140 0.018 . 1 . . . . . 13 ASN N . 53700 1 89 . 1 . 1 15 15 CYS H H 1 8.851 0.010 . 1 . . . . . 15 CYS H . 53700 1 90 . 1 . 1 15 15 CYS HA H 1 4.624 0.007 . 1 . . . . . 15 CYS HA . 53700 1 91 . 1 . 1 15 15 CYS HB2 H 1 3.192 0.033 . 2 . . . . . 15 CYS HB2 . 53700 1 92 . 1 . 1 15 15 CYS HB3 H 1 2.454 0.028 . 2 . . . . . 15 CYS HB3 . 53700 1 93 . 1 . 1 15 15 CYS C C 13 174.458 0.000 . 1 . . . . . 15 CYS C . 53700 1 94 . 1 . 1 15 15 CYS CA C 13 54.145 0.004 . 1 . . . . . 15 CYS CA . 53700 1 95 . 1 . 1 15 15 CYS CB C 13 36.269 0.023 . 1 . . . . . 15 CYS CB . 53700 1 96 . 1 . 1 15 15 CYS N N 15 117.339 0.031 . 1 . . . . . 15 CYS N . 53700 1 97 . 1 . 1 16 16 CYS H H 1 7.754 0.025 . 1 . . . . . 16 CYS H . 53700 1 98 . 1 . 1 16 16 CYS HA H 1 4.918 0.034 . 1 . . . . . 16 CYS HA . 53700 1 99 . 1 . 1 16 16 CYS HB2 H 1 2.775 0.022 . 2 . . . . . 16 CYS HB2 . 53700 1 100 . 1 . 1 16 16 CYS HB3 H 1 3.022 0.005 . 2 . . . . . 16 CYS HB3 . 53700 1 101 . 1 . 1 16 16 CYS C C 13 173.628 0.000 . 1 . . . . . 16 CYS C . 53700 1 102 . 1 . 1 16 16 CYS CA C 13 56.813 0.087 . 1 . . . . . 16 CYS CA . 53700 1 103 . 1 . 1 16 16 CYS CB C 13 48.065 0.037 . 1 . . . . . 16 CYS CB . 53700 1 104 . 1 . 1 16 16 CYS N N 15 113.719 0.057 . 1 . . . . . 16 CYS N . 53700 1 105 . 1 . 1 17 17 ASP H H 1 8.267 0.019 . 1 . . . . . 17 ASP H . 53700 1 106 . 1 . 1 17 17 ASP HA H 1 4.526 0.010 . 1 . . . . . 17 ASP HA . 53700 1 107 . 1 . 1 17 17 ASP HB2 H 1 3.125 0.033 . 2 . . . . . 17 ASP HB2 . 53700 1 108 . 1 . 1 17 17 ASP HB3 H 1 2.422 0.027 . 2 . . . . . 17 ASP HB3 . 53700 1 109 . 1 . 1 17 17 ASP C C 13 177.322 0.000 . 1 . . . . . 17 ASP C . 53700 1 110 . 1 . 1 17 17 ASP CA C 13 53.741 0.031 . 1 . . . . . 17 ASP CA . 53700 1 111 . 1 . 1 17 17 ASP CB C 13 42.359 0.029 . 1 . . . . . 17 ASP CB . 53700 1 112 . 1 . 1 17 17 ASP N N 15 121.575 0.039 . 1 . . . . . 17 ASP N . 53700 1 113 . 1 . 1 18 18 ALA H H 1 8.986 0.006 . 1 . . . . . 18 ALA H . 53700 1 114 . 1 . 1 18 18 ALA HA H 1 4.043 0.013 . 1 . . . . . 18 ALA HA . 53700 1 115 . 1 . 1 18 18 ALA HB1 H 1 1.488 0.019 . 1 . . . . . 18 ALA HB1 . 53700 1 116 . 1 . 1 18 18 ALA HB2 H 1 1.488 0.019 . 1 . . . . . 18 ALA HB2 . 53700 1 117 . 1 . 1 18 18 ALA HB3 H 1 1.488 0.019 . 1 . . . . . 18 ALA HB3 . 53700 1 118 . 1 . 1 18 18 ALA CA C 13 54.823 0.057 . 1 . . . . . 18 ALA CA . 53700 1 119 . 1 . 1 18 18 ALA CB C 13 18.501 0.141 . 1 . . . . . 18 ALA CB . 53700 1 120 . 1 . 1 18 18 ALA N N 15 130.672 0.000 . 1 . . . . . 18 ALA N . 53700 1 121 . 1 . 1 19 19 ALA H H 1 8.672 0.017 . 1 . . . . . 19 ALA H . 53700 1 122 . 1 . 1 19 19 ALA HA H 1 4.333 0.006 . 1 . . . . . 19 ALA HA . 53700 1 123 . 1 . 1 19 19 ALA HB1 H 1 1.490 0.013 . 1 . . . . . 19 ALA HB1 . 53700 1 124 . 1 . 1 19 19 ALA HB2 H 1 1.490 0.013 . 1 . . . . . 19 ALA HB2 . 53700 1 125 . 1 . 1 19 19 ALA HB3 H 1 1.490 0.013 . 1 . . . . . 19 ALA HB3 . 53700 1 126 . 1 . 1 19 19 ALA C C 13 179.327 0.000 . 1 . . . . . 19 ALA C . 53700 1 127 . 1 . 1 19 19 ALA CA C 13 53.787 0.022 . 1 . . . . . 19 ALA CA . 53700 1 128 . 1 . 1 19 19 ALA CB C 13 19.537 0.109 . 1 . . . . . 19 ALA CB . 53700 1 129 . 1 . 1 19 19 ALA N N 15 117.911 0.006 . 1 . . . . . 19 ALA N . 53700 1 130 . 1 . 1 20 20 THR H H 1 7.621 0.008 . 1 . . . . . 20 THR H . 53700 1 131 . 1 . 1 20 20 THR HA H 1 4.415 0.031 . 1 . . . . . 20 THR HA . 53700 1 132 . 1 . 1 20 20 THR HB H 1 4.211 0.035 . 1 . . . . . 20 THR HB . 53700 1 133 . 1 . 1 20 20 THR HG21 H 1 1.271 0.034 . 1 . . . . . 20 THR HG21 . 53700 1 134 . 1 . 1 20 20 THR HG22 H 1 1.271 0.034 . 1 . . . . . 20 THR HG22 . 53700 1 135 . 1 . 1 20 20 THR HG23 H 1 1.271 0.034 . 1 . . . . . 20 THR HG23 . 53700 1 136 . 1 . 1 20 20 THR C C 13 175.755 0.000 . 1 . . . . . 20 THR C . 53700 1 137 . 1 . 1 20 20 THR CA C 13 61.304 0.040 . 1 . . . . . 20 THR CA . 53700 1 138 . 1 . 1 20 20 THR CB C 13 70.560 0.361 . 1 . . . . . 20 THR CB . 53700 1 139 . 1 . 1 20 20 THR CG2 C 13 21.756 0.000 . 1 . . . . . 20 THR CG2 . 53700 1 140 . 1 . 1 20 20 THR N N 15 105.573 0.057 . 1 . . . . . 20 THR N . 53700 1 141 . 1 . 1 21 21 CYS H H 1 8.428 0.015 . 1 . . . . . 21 CYS H . 53700 1 142 . 1 . 1 21 21 CYS HA H 1 4.604 0.016 . 1 . . . . . 21 CYS HA . 53700 1 143 . 1 . 1 21 21 CYS HB2 H 1 3.765 0.033 . 2 . . . . . 21 CYS HB2 . 53700 1 144 . 1 . 1 21 21 CYS HB3 H 1 3.364 0.004 . 2 . . . . . 21 CYS HB3 . 53700 1 145 . 1 . 1 21 21 CYS CA C 13 56.964 0.000 . 1 . . . . . 21 CYS CA . 53700 1 146 . 1 . 1 21 21 CYS CB C 13 45.385 0.065 . 1 . . . . . 21 CYS CB . 53700 1 147 . 1 . 1 21 21 CYS N N 15 118.440 0.026 . 1 . . . . . 21 CYS N . 53700 1 148 . 1 . 1 23 23 LEU HA H 1 3.773 0.000 . 1 . . . . . 23 LEU HA . 53700 1 149 . 1 . 1 23 23 LEU HB2 H 1 1.620 0.000 . 2 . . . . . 23 LEU HB2 . 53700 1 150 . 1 . 1 23 23 LEU HB3 H 1 1.556 0.000 . 2 . . . . . 23 LEU HB3 . 53700 1 151 . 1 . 1 23 23 LEU HG H 1 1.615 0.000 . 1 . . . . . 23 LEU HG . 53700 1 152 . 1 . 1 23 23 LEU HD11 H 1 0.909 0.000 . 2 . . . . . 23 LEU HD11 . 53700 1 153 . 1 . 1 23 23 LEU HD12 H 1 0.909 0.000 . 2 . . . . . 23 LEU HD12 . 53700 1 154 . 1 . 1 23 23 LEU HD13 H 1 0.909 0.000 . 2 . . . . . 23 LEU HD13 . 53700 1 155 . 1 . 1 23 23 LEU HD21 H 1 0.853 0.000 . 2 . . . . . 23 LEU HD21 . 53700 1 156 . 1 . 1 23 23 LEU HD22 H 1 0.853 0.000 . 2 . . . . . 23 LEU HD22 . 53700 1 157 . 1 . 1 23 23 LEU HD23 H 1 0.853 0.000 . 2 . . . . . 23 LEU HD23 . 53700 1 158 . 1 . 1 23 23 LEU CA C 13 56.259 0.000 . 1 . . . . . 23 LEU CA . 53700 1 159 . 1 . 1 23 23 LEU CB C 13 42.318 0.014 . 1 . . . . . 23 LEU CB . 53700 1 160 . 1 . 1 23 23 LEU CG C 13 27.184 0.000 . 1 . . . . . 23 LEU CG . 53700 1 161 . 1 . 1 23 23 LEU CD1 C 13 25.039 0.000 . 2 . . . . . 23 LEU CD1 . 53700 1 162 . 1 . 1 23 23 LEU CD2 C 13 23.532 0.000 . 2 . . . . . 23 LEU CD2 . 53700 1 163 . 1 . 1 26 26 GLY HA2 H 1 4.213 0.007 . 2 . . . . . 26 GLY HA2 . 53700 1 164 . 1 . 1 26 26 GLY HA3 H 1 3.619 0.015 . 2 . . . . . 26 GLY HA3 . 53700 1 165 . 1 . 1 26 26 GLY CA C 13 45.302 0.043 . 1 . . . . . 26 GLY CA . 53700 1 166 . 1 . 1 27 27 ALA H H 1 7.980 0.007 . 1 . . . . . 27 ALA H . 53700 1 167 . 1 . 1 27 27 ALA HA H 1 4.529 0.012 . 1 . . . . . 27 ALA HA . 53700 1 168 . 1 . 1 27 27 ALA HB1 H 1 1.570 0.028 . 1 . . . . . 27 ALA HB1 . 53700 1 169 . 1 . 1 27 27 ALA HB2 H 1 1.570 0.028 . 1 . . . . . 27 ALA HB2 . 53700 1 170 . 1 . 1 27 27 ALA HB3 H 1 1.570 0.028 . 1 . . . . . 27 ALA HB3 . 53700 1 171 . 1 . 1 27 27 ALA C C 13 177.099 0.000 . 1 . . . . . 27 ALA C . 53700 1 172 . 1 . 1 27 27 ALA CA C 13 51.763 0.007 . 1 . . . . . 27 ALA CA . 53700 1 173 . 1 . 1 27 27 ALA CB C 13 21.149 0.031 . 1 . . . . . 27 ALA CB . 53700 1 174 . 1 . 1 27 27 ALA N N 15 123.259 0.029 . 1 . . . . . 27 ALA N . 53700 1 175 . 1 . 1 28 28 GLN H H 1 8.888 0.014 . 1 . . . . . 28 GLN H . 53700 1 176 . 1 . 1 28 28 GLN HA H 1 4.065 0.007 . 1 . . . . . 28 GLN HA . 53700 1 177 . 1 . 1 28 28 GLN HB2 H 1 0.989 0.004 . 2 . . . . . 28 GLN HB2 . 53700 1 178 . 1 . 1 28 28 GLN HB3 H 1 0.513 0.017 . 2 . . . . . 28 GLN HB3 . 53700 1 179 . 1 . 1 28 28 GLN HG2 H 1 2.002 0.007 . 1 . . . . . 28 GLN HG2 . 53700 1 180 . 1 . 1 28 28 GLN HG3 H 1 2.002 0.007 . 1 . . . . . 28 GLN HG3 . 53700 1 181 . 1 . 1 28 28 GLN HE21 H 1 7.009 0.012 . 1 . . . . . 28 GLN HE21 . 53700 1 182 . 1 . 1 28 28 GLN HE22 H 1 7.726 0.022 . 1 . . . . . 28 GLN HE22 . 53700 1 183 . 1 . 1 28 28 GLN C C 13 174.478 0.000 . 1 . . . . . 28 GLN C . 53700 1 184 . 1 . 1 28 28 GLN CA C 13 55.257 0.013 . 1 . . . . . 28 GLN CA . 53700 1 185 . 1 . 1 28 28 GLN CB C 13 30.106 0.022 . 1 . . . . . 28 GLN CB . 53700 1 186 . 1 . 1 28 28 GLN CG C 13 34.207 0.001 . 1 . . . . . 28 GLN CG . 53700 1 187 . 1 . 1 28 28 GLN N N 15 117.244 0.104 . 1 . . . . . 28 GLN N . 53700 1 188 . 1 . 1 28 28 GLN NE2 N 15 114.289 0.023 . 1 . . . . . 28 GLN NE2 . 53700 1 189 . 1 . 1 29 29 CYS H H 1 7.738 0.014 . 1 . . . . . 29 CYS H . 53700 1 190 . 1 . 1 29 29 CYS HA H 1 4.525 0.019 . 1 . . . . . 29 CYS HA . 53700 1 191 . 1 . 1 29 29 CYS HB2 H 1 3.172 0.015 . 2 . . . . . 29 CYS HB2 . 53700 1 192 . 1 . 1 29 29 CYS HB3 H 1 3.089 0.017 . 2 . . . . . 29 CYS HB3 . 53700 1 193 . 1 . 1 29 29 CYS CA C 13 53.453 0.007 . 1 . . . . . 29 CYS CA . 53700 1 194 . 1 . 1 29 29 CYS CB C 13 45.431 0.077 . 1 . . . . . 29 CYS CB . 53700 1 195 . 1 . 1 29 29 CYS N N 15 113.472 0.138 . 1 . . . . . 29 CYS N . 53700 1 196 . 1 . 1 30 30 ALA H H 1 8.948 0.009 . 1 . . . . . 30 ALA H . 53700 1 197 . 1 . 1 30 30 ALA HA H 1 4.477 0.027 . 1 . . . . . 30 ALA HA . 53700 1 198 . 1 . 1 30 30 ALA HB1 H 1 1.305 0.020 . 1 . . . . . 30 ALA HB1 . 53700 1 199 . 1 . 1 30 30 ALA HB2 H 1 1.305 0.020 . 1 . . . . . 30 ALA HB2 . 53700 1 200 . 1 . 1 30 30 ALA HB3 H 1 1.305 0.020 . 1 . . . . . 30 ALA HB3 . 53700 1 201 . 1 . 1 30 30 ALA C C 13 176.517 0.000 . 1 . . . . . 30 ALA C . 53700 1 202 . 1 . 1 30 30 ALA CA C 13 52.211 0.027 . 1 . . . . . 30 ALA CA . 53700 1 203 . 1 . 1 30 30 ALA CB C 13 23.513 0.047 . 1 . . . . . 30 ALA CB . 53700 1 204 . 1 . 1 30 30 ALA N N 15 119.050 0.034 . 1 . . . . . 30 ALA N . 53700 1 205 . 1 . 1 31 31 GLU H H 1 7.704 0.006 . 1 . . . . . 31 GLU H . 53700 1 206 . 1 . 1 31 31 GLU HA H 1 4.587 0.024 . 1 . . . . . 31 GLU HA . 53700 1 207 . 1 . 1 31 31 GLU HB2 H 1 2.188 0.022 . 2 . . . . . 31 GLU HB2 . 53700 1 208 . 1 . 1 31 31 GLU HB3 H 1 1.948 0.012 . 2 . . . . . 31 GLU HB3 . 53700 1 209 . 1 . 1 31 31 GLU HG2 H 1 2.162 0.017 . 2 . . . . . 31 GLU HG2 . 53700 1 210 . 1 . 1 31 31 GLU HG3 H 1 2.070 0.001 . 2 . . . . . 31 GLU HG3 . 53700 1 211 . 1 . 1 31 31 GLU C C 13 174.486 0.000 . 1 . . . . . 31 GLU C . 53700 1 212 . 1 . 1 31 31 GLU CA C 13 54.589 0.045 . 1 . . . . . 31 GLU CA . 53700 1 213 . 1 . 1 31 31 GLU CB C 13 32.209 0.023 . 1 . . . . . 31 GLU CB . 53700 1 214 . 1 . 1 31 31 GLU CG C 13 34.816 0.004 . 1 . . . . . 31 GLU CG . 53700 1 215 . 1 . 1 31 31 GLU N N 15 114.563 0.103 . 1 . . . . . 31 GLU N . 53700 1 216 . 1 . 1 32 32 GLY H H 1 8.354 0.021 . 1 . . . . . 32 GLY H . 53700 1 217 . 1 . 1 32 32 GLY HA2 H 1 3.801 0.020 . 2 . . . . . 32 GLY HA2 . 53700 1 218 . 1 . 1 32 32 GLY HA3 H 1 3.863 0.015 . 2 . . . . . 32 GLY HA3 . 53700 1 219 . 1 . 1 32 32 GLY CA C 13 44.218 0.127 . 1 . . . . . 32 GLY CA . 53700 1 220 . 1 . 1 32 32 GLY N N 15 108.819 0.018 . 1 . . . . . 32 GLY N . 53700 1 221 . 1 . 1 33 33 LEU HA H 1 4.237 0.018 . 1 . . . . . 33 LEU HA . 53700 1 222 . 1 . 1 33 33 LEU HB2 H 1 1.773 0.002 . 2 . . . . . 33 LEU HB2 . 53700 1 223 . 1 . 1 33 33 LEU HB3 H 1 1.635 0.007 . 2 . . . . . 33 LEU HB3 . 53700 1 224 . 1 . 1 33 33 LEU HG H 1 1.917 0.006 . 1 . . . . . 33 LEU HG . 53700 1 225 . 1 . 1 33 33 LEU HD11 H 1 1.061 0.005 . 2 . . . . . 33 LEU HD11 . 53700 1 226 . 1 . 1 33 33 LEU HD12 H 1 1.061 0.005 . 2 . . . . . 33 LEU HD12 . 53700 1 227 . 1 . 1 33 33 LEU HD13 H 1 1.061 0.005 . 2 . . . . . 33 LEU HD13 . 53700 1 228 . 1 . 1 33 33 LEU HD21 H 1 1.066 0.002 . 2 . . . . . 33 LEU HD21 . 53700 1 229 . 1 . 1 33 33 LEU HD22 H 1 1.066 0.002 . 2 . . . . . 33 LEU HD22 . 53700 1 230 . 1 . 1 33 33 LEU HD23 H 1 1.066 0.002 . 2 . . . . . 33 LEU HD23 . 53700 1 231 . 1 . 1 33 33 LEU CA C 13 57.422 0.000 . 1 . . . . . 33 LEU CA . 53700 1 232 . 1 . 1 33 33 LEU CB C 13 43.993 0.041 . 1 . . . . . 33 LEU CB . 53700 1 233 . 1 . 1 33 33 LEU CG C 13 27.882 0.000 . 1 . . . . . 33 LEU CG . 53700 1 234 . 1 . 1 33 33 LEU CD1 C 13 25.262 0.000 . 2 . . . . . 33 LEU CD1 . 53700 1 235 . 1 . 1 33 33 LEU CD2 C 13 22.807 0.000 . 2 . . . . . 33 LEU CD2 . 53700 1 236 . 1 . 1 34 34 CYS H H 1 8.513 0.008 . 1 . . . . . 34 CYS H . 53700 1 237 . 1 . 1 34 34 CYS HB2 H 1 2.646 0.026 . 2 . . . . . 34 CYS HB2 . 53700 1 238 . 1 . 1 34 34 CYS HB3 H 1 3.828 0.014 . 2 . . . . . 34 CYS HB3 . 53700 1 239 . 1 . 1 34 34 CYS C C 13 172.884 0.000 . 1 . . . . . 34 CYS C . 53700 1 240 . 1 . 1 34 34 CYS CA C 13 55.776 0.020 . 1 . . . . . 34 CYS CA . 53700 1 241 . 1 . 1 34 34 CYS CB C 13 41.223 0.077 . 1 . . . . . 34 CYS CB . 53700 1 242 . 1 . 1 34 34 CYS N N 15 113.246 0.058 . 1 . . . . . 34 CYS N . 53700 1 243 . 1 . 1 35 35 CYS H H 1 7.767 0.007 . 1 . . . . . 35 CYS H . 53700 1 244 . 1 . 1 35 35 CYS HA H 1 5.135 0.004 . 1 . . . . . 35 CYS HA . 53700 1 245 . 1 . 1 35 35 CYS HB2 H 1 3.010 0.016 . 2 . . . . . 35 CYS HB2 . 53700 1 246 . 1 . 1 35 35 CYS HB3 H 1 2.502 0.016 . 2 . . . . . 35 CYS HB3 . 53700 1 247 . 1 . 1 35 35 CYS C C 13 172.866 0.000 . 1 . . . . . 35 CYS C . 53700 1 248 . 1 . 1 35 35 CYS CA C 13 54.957 0.066 . 1 . . . . . 35 CYS CA . 53700 1 249 . 1 . 1 35 35 CYS CB C 13 44.634 0.125 . 1 . . . . . 35 CYS CB . 53700 1 250 . 1 . 1 35 35 CYS N N 15 123.247 0.039 . 1 . . . . . 35 CYS N . 53700 1 251 . 1 . 1 36 36 ASP H H 1 9.622 0.006 . 1 . . . . . 36 ASP H . 53700 1 252 . 1 . 1 36 36 ASP HA H 1 4.866 0.007 . 1 . . . . . 36 ASP HA . 53700 1 253 . 1 . 1 36 36 ASP HB2 H 1 2.617 0.003 . 2 . . . . . 36 ASP HB2 . 53700 1 254 . 1 . 1 36 36 ASP HB3 H 1 2.329 0.002 . 2 . . . . . 36 ASP HB3 . 53700 1 255 . 1 . 1 36 36 ASP C C 13 175.476 0.000 . 1 . . . . . 36 ASP C . 53700 1 256 . 1 . 1 36 36 ASP CA C 13 53.692 0.116 . 1 . . . . . 36 ASP CA . 53700 1 257 . 1 . 1 36 36 ASP CB C 13 44.106 0.064 . 1 . . . . . 36 ASP CB . 53700 1 258 . 1 . 1 36 36 ASP N N 15 128.638 0.018 . 1 . . . . . 36 ASP N . 53700 1 259 . 1 . 1 37 37 GLN H H 1 9.282 0.014 . 1 . . . . . 37 GLN H . 53700 1 260 . 1 . 1 37 37 GLN HA H 1 3.897 0.015 . 1 . . . . . 37 GLN HA . 53700 1 261 . 1 . 1 37 37 GLN HB2 H 1 2.116 0.005 . 2 . . . . . 37 GLN HB2 . 53700 1 262 . 1 . 1 37 37 GLN HB3 H 1 2.026 0.005 . 2 . . . . . 37 GLN HB3 . 53700 1 263 . 1 . 1 37 37 GLN HG2 H 1 2.391 0.005 . 2 . . . . . 37 GLN HG2 . 53700 1 264 . 1 . 1 37 37 GLN HG3 H 1 2.222 0.009 . 2 . . . . . 37 GLN HG3 . 53700 1 265 . 1 . 1 37 37 GLN CA C 13 56.576 0.034 . 1 . . . . . 37 GLN CA . 53700 1 266 . 1 . 1 37 37 GLN CB C 13 26.660 0.038 . 1 . . . . . 37 GLN CB . 53700 1 267 . 1 . 1 37 37 GLN CG C 13 34.043 0.026 . 1 . . . . . 37 GLN CG . 53700 1 268 . 1 . 1 37 37 GLN N N 15 126.266 0.003 . 1 . . . . . 37 GLN N . 53700 1 269 . 1 . 1 38 38 CYS H H 1 8.446 0.007 . 1 . . . . . 38 CYS H . 53700 1 270 . 1 . 1 38 38 CYS HA H 1 4.580 0.032 . 1 . . . . . 38 CYS HA . 53700 1 271 . 1 . 1 38 38 CYS HB2 H 1 3.638 0.033 . 2 . . . . . 38 CYS HB2 . 53700 1 272 . 1 . 1 38 38 CYS HB3 H 1 3.281 0.039 . 2 . . . . . 38 CYS HB3 . 53700 1 273 . 1 . 1 38 38 CYS CA C 13 54.798 0.000 . 1 . . . . . 38 CYS CA . 53700 1 274 . 1 . 1 38 38 CYS CB C 13 35.221 0.005 . 1 . . . . . 38 CYS CB . 53700 1 275 . 1 . 1 38 38 CYS N N 15 105.771 0.002 . 1 . . . . . 38 CYS N . 53700 1 276 . 1 . 1 39 39 ARG H H 1 7.866 0.013 . 1 . . . . . 39 ARG H . 53700 1 277 . 1 . 1 39 39 ARG HG2 H 1 1.656 0.009 . 1 . . . . . 39 ARG HG2 . 53700 1 278 . 1 . 1 39 39 ARG HG3 H 1 1.658 0.009 . 1 . . . . . 39 ARG HG3 . 53700 1 279 . 1 . 1 39 39 ARG HD2 H 1 2.981 0.000 . 2 . . . . . 39 ARG HD2 . 53700 1 280 . 1 . 1 39 39 ARG HD3 H 1 3.022 0.006 . 2 . . . . . 39 ARG HD3 . 53700 1 281 . 1 . 1 39 39 ARG CG C 13 28.665 0.061 . 1 . . . . . 39 ARG CG . 53700 1 282 . 1 . 1 39 39 ARG CD C 13 42.241 0.024 . 1 . . . . . 39 ARG CD . 53700 1 283 . 1 . 1 39 39 ARG N N 15 120.670 0.000 . 1 . . . . . 39 ARG N . 53700 1 284 . 1 . 1 40 40 PHE H H 1 8.343 0.003 . 1 . . . . . 40 PHE H . 53700 1 285 . 1 . 1 40 40 PHE HA H 1 4.996 0.004 . 1 . . . . . 40 PHE HA . 53700 1 286 . 1 . 1 40 40 PHE HB2 H 1 2.981 0.011 . 2 . . . . . 40 PHE HB2 . 53700 1 287 . 1 . 1 40 40 PHE HB3 H 1 2.619 0.010 . 2 . . . . . 40 PHE HB3 . 53700 1 288 . 1 . 1 40 40 PHE CA C 13 56.244 0.019 . 1 . . . . . 40 PHE CA . 53700 1 289 . 1 . 1 40 40 PHE CB C 13 37.845 0.028 . 1 . . . . . 40 PHE CB . 53700 1 290 . 1 . 1 40 40 PHE N N 15 120.225 0.016 . 1 . . . . . 40 PHE N . 53700 1 291 . 1 . 1 42 42 GLY HA2 H 1 3.901 0.007 . 2 . . . . . 42 GLY HA2 . 53700 1 292 . 1 . 1 42 42 GLY HA3 H 1 3.625 0.006 . 2 . . . . . 42 GLY HA3 . 53700 1 293 . 1 . 1 42 42 GLY C C 13 171.961 0.000 . 1 . . . . . 42 GLY C . 53700 1 294 . 1 . 1 42 42 GLY CA C 13 45.586 0.085 . 1 . . . . . 42 GLY CA . 53700 1 295 . 1 . 1 43 43 ALA H H 1 8.308 0.005 . 1 . . . . . 43 ALA H . 53700 1 296 . 1 . 1 43 43 ALA HA H 1 4.324 0.002 . 1 . . . . . 43 ALA HA . 53700 1 297 . 1 . 1 43 43 ALA HB1 H 1 1.397 0.001 . 1 . . . . . 43 ALA HB1 . 53700 1 298 . 1 . 1 43 43 ALA HB2 H 1 1.397 0.001 . 1 . . . . . 43 ALA HB2 . 53700 1 299 . 1 . 1 43 43 ALA HB3 H 1 1.397 0.001 . 1 . . . . . 43 ALA HB3 . 53700 1 300 . 1 . 1 43 43 ALA CA C 13 52.699 0.077 . 1 . . . . . 43 ALA CA . 53700 1 301 . 1 . 1 43 43 ALA CB C 13 18.476 0.073 . 1 . . . . . 43 ALA CB . 53700 1 302 . 1 . 1 43 43 ALA N N 15 122.147 0.027 . 1 . . . . . 43 ALA N . 53700 1 303 . 1 . 1 44 44 GLY H H 1 8.542 0.010 . 1 . . . . . 44 GLY H . 53700 1 304 . 1 . 1 44 44 GLY HA2 H 1 3.923 0.000 . 2 . . . . . 44 GLY HA2 . 53700 1 305 . 1 . 1 44 44 GLY HA3 H 1 4.054 0.000 . 2 . . . . . 44 GLY HA3 . 53700 1 306 . 1 . 1 44 44 GLY C C 13 174.471 0.000 . 1 . . . . . 44 GLY C . 53700 1 307 . 1 . 1 44 44 GLY CA C 13 45.447 0.129 . 1 . . . . . 44 GLY CA . 53700 1 308 . 1 . 1 44 44 GLY N N 15 109.884 0.001 . 1 . . . . . 44 GLY N . 53700 1 309 . 1 . 1 45 45 LYS H H 1 8.740 0.012 . 1 . . . . . 45 LYS H . 53700 1 310 . 1 . 1 45 45 LYS N N 15 121.360 0.038 . 1 . . . . . 45 LYS N . 53700 1 311 . 1 . 1 46 46 ILE HA H 1 4.770 0.036 . 1 . . . . . 46 ILE HA . 53700 1 312 . 1 . 1 46 46 ILE HB H 1 1.702 0.010 . 1 . . . . . 46 ILE HB . 53700 1 313 . 1 . 1 46 46 ILE HG21 H 1 0.856 0.010 . 1 . . . . . 46 ILE HG21 . 53700 1 314 . 1 . 1 46 46 ILE HG22 H 1 0.856 0.010 . 1 . . . . . 46 ILE HG22 . 53700 1 315 . 1 . 1 46 46 ILE HG23 H 1 0.856 0.010 . 1 . . . . . 46 ILE HG23 . 53700 1 316 . 1 . 1 46 46 ILE HD11 H 1 0.856 0.011 . 1 . . . . . 46 ILE HD11 . 53700 1 317 . 1 . 1 46 46 ILE HD12 H 1 0.856 0.011 . 1 . . . . . 46 ILE HD12 . 53700 1 318 . 1 . 1 46 46 ILE HD13 H 1 0.856 0.011 . 1 . . . . . 46 ILE HD13 . 53700 1 319 . 1 . 1 46 46 ILE CA C 13 63.641 0.000 . 1 . . . . . 46 ILE CA . 53700 1 320 . 1 . 1 46 46 ILE CB C 13 38.343 0.013 . 1 . . . . . 46 ILE CB . 53700 1 321 . 1 . 1 46 46 ILE CG2 C 13 17.038 0.000 . 1 . . . . . 46 ILE CG2 . 53700 1 322 . 1 . 1 46 46 ILE CD1 C 13 12.883 0.000 . 1 . . . . . 46 ILE CD1 . 53700 1 323 . 1 . 1 47 47 CYS H H 1 9.358 0.012 . 1 . . . . . 47 CYS H . 53700 1 324 . 1 . 1 47 47 CYS HA H 1 5.080 0.011 . 1 . . . . . 47 CYS HA . 53700 1 325 . 1 . 1 47 47 CYS HB2 H 1 3.034 0.000 . 2 . . . . . 47 CYS HB2 . 53700 1 326 . 1 . 1 47 47 CYS HB3 H 1 2.974 0.000 . 2 . . . . . 47 CYS HB3 . 53700 1 327 . 1 . 1 47 47 CYS CA C 13 54.377 0.000 . 1 . . . . . 47 CYS CA . 53700 1 328 . 1 . 1 47 47 CYS CB C 13 44.074 0.000 . 1 . . . . . 47 CYS CB . 53700 1 329 . 1 . 1 47 47 CYS N N 15 123.061 0.014 . 1 . . . . . 47 CYS N . 53700 1 330 . 1 . 1 48 48 ARG H H 1 7.479 0.012 . 1 . . . . . 48 ARG H . 53700 1 331 . 1 . 1 48 48 ARG HA H 1 4.289 0.000 . 1 . . . . . 48 ARG HA . 53700 1 332 . 1 . 1 48 48 ARG HB2 H 1 2.061 0.000 . 2 . . . . . 48 ARG HB2 . 53700 1 333 . 1 . 1 48 48 ARG HB3 H 1 1.943 0.006 . 2 . . . . . 48 ARG HB3 . 53700 1 334 . 1 . 1 48 48 ARG HG2 H 1 2.283 0.005 . 1 . . . . . 48 ARG HG2 . 53700 1 335 . 1 . 1 48 48 ARG HG3 H 1 2.283 0.007 . 1 . . . . . 48 ARG HG3 . 53700 1 336 . 1 . 1 48 48 ARG C C 13 176.163 0.000 . 1 . . . . . 48 ARG C . 53700 1 337 . 1 . 1 48 48 ARG CA C 13 57.307 0.000 . 1 . . . . . 48 ARG CA . 53700 1 338 . 1 . 1 48 48 ARG CB C 13 30.059 0.000 . 1 . . . . . 48 ARG CB . 53700 1 339 . 1 . 1 48 48 ARG CG C 13 36.594 0.000 . 1 . . . . . 48 ARG CG . 53700 1 340 . 1 . 1 48 48 ARG N N 15 123.250 0.026 . 1 . . . . . 48 ARG N . 53700 1 341 . 1 . 1 49 49 ARG H H 1 8.565 0.009 . 1 . . . . . 49 ARG H . 53700 1 342 . 1 . 1 49 49 ARG HA H 1 4.338 0.012 . 1 . . . . . 49 ARG HA . 53700 1 343 . 1 . 1 49 49 ARG HB2 H 1 2.042 0.000 . 2 . . . . . 49 ARG HB2 . 53700 1 344 . 1 . 1 49 49 ARG HB3 H 1 1.945 0.006 . 2 . . . . . 49 ARG HB3 . 53700 1 345 . 1 . 1 49 49 ARG CA C 13 56.544 0.000 . 1 . . . . . 49 ARG CA . 53700 1 346 . 1 . 1 49 49 ARG CB C 13 30.395 0.030 . 1 . . . . . 49 ARG CB . 53700 1 347 . 1 . 1 49 49 ARG N N 15 121.384 0.051 . 1 . . . . . 49 ARG N . 53700 1 348 . 1 . 1 50 50 ALA H H 1 9.155 0.007 . 1 . . . . . 50 ALA H . 53700 1 349 . 1 . 1 50 50 ALA HA H 1 4.131 0.006 . 1 . . . . . 50 ALA HA . 53700 1 350 . 1 . 1 50 50 ALA HB1 H 1 1.281 0.006 . 1 . . . . . 50 ALA HB1 . 53700 1 351 . 1 . 1 50 50 ALA HB2 H 1 1.281 0.006 . 1 . . . . . 50 ALA HB2 . 53700 1 352 . 1 . 1 50 50 ALA HB3 H 1 1.281 0.006 . 1 . . . . . 50 ALA HB3 . 53700 1 353 . 1 . 1 50 50 ALA C C 13 173.745 0.000 . 1 . . . . . 50 ALA C . 53700 1 354 . 1 . 1 50 50 ALA CA C 13 52.473 0.126 . 1 . . . . . 50 ALA CA . 53700 1 355 . 1 . 1 50 50 ALA CB C 13 20.779 0.008 . 1 . . . . . 50 ALA CB . 53700 1 356 . 1 . 1 50 50 ALA N N 15 128.248 0.016 . 1 . . . . . 50 ALA N . 53700 1 357 . 1 . 1 51 51 ARG H H 1 8.170 0.009 . 1 . . . . . 51 ARG H . 53700 1 358 . 1 . 1 51 51 ARG HA H 1 4.254 0.000 . 1 . . . . . 51 ARG HA . 53700 1 359 . 1 . 1 51 51 ARG HB2 H 1 2.013 0.000 . 2 . . . . . 51 ARG HB2 . 53700 1 360 . 1 . 1 51 51 ARG HB3 H 1 1.911 0.000 . 2 . . . . . 51 ARG HB3 . 53700 1 361 . 1 . 1 51 51 ARG CA C 13 55.815 0.000 . 1 . . . . . 51 ARG CA . 53700 1 362 . 1 . 1 51 51 ARG CB C 13 32.109 0.001 . 1 . . . . . 51 ARG CB . 53700 1 363 . 1 . 1 51 51 ARG N N 15 120.219 0.002 . 1 . . . . . 51 ARG N . 53700 1 364 . 1 . 1 52 52 GLY HA2 H 1 3.893 0.000 . 2 . . . . . 52 GLY HA2 . 53700 1 365 . 1 . 1 52 52 GLY HA3 H 1 3.834 0.000 . 2 . . . . . 52 GLY HA3 . 53700 1 366 . 1 . 1 52 52 GLY CA C 13 46.138 0.005 . 1 . . . . . 52 GLY CA . 53700 1 367 . 1 . 1 53 53 ASP HA H 1 4.668 0.019 . 1 . . . . . 53 ASP HA . 53700 1 368 . 1 . 1 53 53 ASP HB2 H 1 2.753 0.002 . 2 . . . . . 53 ASP HB2 . 53700 1 369 . 1 . 1 53 53 ASP HB3 H 1 2.571 0.007 . 2 . . . . . 53 ASP HB3 . 53700 1 370 . 1 . 1 53 53 ASP C C 13 175.592 0.000 . 1 . . . . . 53 ASP C . 53700 1 371 . 1 . 1 53 53 ASP CA C 13 53.781 0.066 . 1 . . . . . 53 ASP CA . 53700 1 372 . 1 . 1 53 53 ASP CB C 13 40.162 0.049 . 1 . . . . . 53 ASP CB . 53700 1 373 . 1 . 1 54 54 ASN H H 1 7.884 0.006 . 1 . . . . . 54 ASN H . 53700 1 374 . 1 . 1 54 54 ASN HA H 1 4.910 0.021 . 1 . . . . . 54 ASN HA . 53700 1 375 . 1 . 1 54 54 ASN HB2 H 1 2.696 0.003 . 1 . . . . . 54 ASN HB2 . 53700 1 376 . 1 . 1 54 54 ASN HB3 H 1 2.696 0.003 . 1 . . . . . 54 ASN HB3 . 53700 1 377 . 1 . 1 54 54 ASN CA C 13 51.702 0.022 . 1 . . . . . 54 ASN CA . 53700 1 378 . 1 . 1 54 54 ASN CB C 13 39.978 0.009 . 1 . . . . . 54 ASN CB . 53700 1 379 . 1 . 1 54 54 ASN N N 15 119.423 0.014 . 1 . . . . . 54 ASN N . 53700 1 380 . 1 . 1 55 55 PRO CA C 13 62.144 0.000 . 1 . . . . . 55 PRO CA . 53700 1 381 . 1 . 1 56 56 ASP H H 1 8.090 0.014 . 1 . . . . . 56 ASP H . 53700 1 382 . 1 . 1 56 56 ASP HA H 1 4.596 0.015 . 1 . . . . . 56 ASP HA . 53700 1 383 . 1 . 1 56 56 ASP HB2 H 1 2.795 0.008 . 2 . . . . . 56 ASP HB2 . 53700 1 384 . 1 . 1 56 56 ASP HB3 H 1 2.296 0.009 . 2 . . . . . 56 ASP HB3 . 53700 1 385 . 1 . 1 56 56 ASP CA C 13 55.020 0.036 . 1 . . . . . 56 ASP CA . 53700 1 386 . 1 . 1 56 56 ASP CB C 13 42.688 0.047 . 1 . . . . . 56 ASP CB . 53700 1 387 . 1 . 1 56 56 ASP N N 15 119.324 0.024 . 1 . . . . . 56 ASP N . 53700 1 388 . 1 . 1 57 57 ASP H H 1 8.555 0.015 . 1 . . . . . 57 ASP H . 53700 1 389 . 1 . 1 57 57 ASP HA H 1 4.942 0.009 . 1 . . . . . 57 ASP HA . 53700 1 390 . 1 . 1 57 57 ASP HB2 H 1 2.878 0.004 . 2 . . . . . 57 ASP HB2 . 53700 1 391 . 1 . 1 57 57 ASP HB3 H 1 2.521 0.009 . 2 . . . . . 57 ASP HB3 . 53700 1 392 . 1 . 1 57 57 ASP CA C 13 55.029 0.063 . 1 . . . . . 57 ASP CA . 53700 1 393 . 1 . 1 57 57 ASP CB C 13 43.680 0.017 . 1 . . . . . 57 ASP CB . 53700 1 394 . 1 . 1 57 57 ASP N N 15 121.319 0.088 . 1 . . . . . 57 ASP N . 53700 1 395 . 1 . 1 59 59 CYS H H 1 9.383 0.004 . 1 . . . . . 59 CYS H . 53700 1 396 . 1 . 1 59 59 CYS HA H 1 4.893 0.000 . 1 . . . . . 59 CYS HA . 53700 1 397 . 1 . 1 59 59 CYS HB2 H 1 3.339 0.000 . 2 . . . . . 59 CYS HB2 . 53700 1 398 . 1 . 1 59 59 CYS HB3 H 1 2.623 0.000 . 2 . . . . . 59 CYS HB3 . 53700 1 399 . 1 . 1 59 59 CYS CA C 13 53.507 0.000 . 1 . . . . . 59 CYS CA . 53700 1 400 . 1 . 1 59 59 CYS CB C 13 38.482 0.097 . 1 . . . . . 59 CYS CB . 53700 1 401 . 1 . 1 59 59 CYS N N 15 121.073 0.014 . 1 . . . . . 59 CYS N . 53700 1 402 . 1 . 1 60 60 THR HA H 1 4.379 0.013 . 1 . . . . . 60 THR HA . 53700 1 403 . 1 . 1 60 60 THR HB H 1 4.381 0.026 . 1 . . . . . 60 THR HB . 53700 1 404 . 1 . 1 60 60 THR HG21 H 1 1.324 0.000 . 1 . . . . . 60 THR HG21 . 53700 1 405 . 1 . 1 60 60 THR HG22 H 1 1.324 0.000 . 1 . . . . . 60 THR HG22 . 53700 1 406 . 1 . 1 60 60 THR HG23 H 1 1.324 0.000 . 1 . . . . . 60 THR HG23 . 53700 1 407 . 1 . 1 60 60 THR C C 13 176.810 0.000 . 1 . . . . . 60 THR C . 53700 1 408 . 1 . 1 60 60 THR CA C 13 62.369 0.065 . 1 . . . . . 60 THR CA . 53700 1 409 . 1 . 1 60 60 THR CB C 13 71.195 0.011 . 1 . . . . . 60 THR CB . 53700 1 410 . 1 . 1 60 60 THR CG2 C 13 21.404 0.000 . 1 . . . . . 60 THR CG2 . 53700 1 411 . 1 . 1 61 61 GLY H H 1 8.498 0.014 . 1 . . . . . 61 GLY H . 53700 1 412 . 1 . 1 61 61 GLY HA2 H 1 4.354 0.017 . 2 . . . . . 61 GLY HA2 . 53700 1 413 . 1 . 1 61 61 GLY HA3 H 1 4.330 0.025 . 2 . . . . . 61 GLY HA3 . 53700 1 414 . 1 . 1 61 61 GLY C C 13 174.050 0.000 . 1 . . . . . 61 GLY C . 53700 1 415 . 1 . 1 61 61 GLY CA C 13 45.416 0.028 . 1 . . . . . 61 GLY CA . 53700 1 416 . 1 . 1 61 61 GLY N N 15 111.975 0.140 . 1 . . . . . 61 GLY N . 53700 1 417 . 1 . 1 62 62 GLN H H 1 7.891 0.015 . 1 . . . . . 62 GLN H . 53700 1 418 . 1 . 1 62 62 GLN HA H 1 4.194 0.005 . 1 . . . . . 62 GLN HA . 53700 1 419 . 1 . 1 62 62 GLN HB2 H 1 2.145 0.019 . 2 . . . . . 62 GLN HB2 . 53700 1 420 . 1 . 1 62 62 GLN HB3 H 1 1.605 0.007 . 2 . . . . . 62 GLN HB3 . 53700 1 421 . 1 . 1 62 62 GLN HG2 H 1 2.131 0.003 . 1 . . . . . 62 GLN HG2 . 53700 1 422 . 1 . 1 62 62 GLN HG3 H 1 2.132 0.003 . 1 . . . . . 62 GLN HG3 . 53700 1 423 . 1 . 1 62 62 GLN C C 13 173.089 0.000 . 1 . . . . . 62 GLN C . 53700 1 424 . 1 . 1 62 62 GLN CA C 13 54.058 0.052 . 1 . . . . . 62 GLN CA . 53700 1 425 . 1 . 1 62 62 GLN CB C 13 30.418 0.071 . 1 . . . . . 62 GLN CB . 53700 1 426 . 1 . 1 62 62 GLN CG C 13 33.201 0.000 . 1 . . . . . 62 GLN CG . 53700 1 427 . 1 . 1 62 62 GLN N N 15 114.796 0.023 . 1 . . . . . 62 GLN N . 53700 1 428 . 1 . 1 63 63 SER H H 1 6.531 0.010 . 1 . . . . . 63 SER H . 53700 1 429 . 1 . 1 63 63 SER HA H 1 3.914 0.028 . 1 . . . . . 63 SER HA . 53700 1 430 . 1 . 1 63 63 SER HB2 H 1 3.850 0.014 . 2 . . . . . 63 SER HB2 . 53700 1 431 . 1 . 1 63 63 SER HB3 H 1 3.539 0.021 . 2 . . . . . 63 SER HB3 . 53700 1 432 . 1 . 1 63 63 SER C C 13 173.053 0.000 . 1 . . . . . 63 SER C . 53700 1 433 . 1 . 1 63 63 SER CA C 13 56.874 0.043 . 1 . . . . . 63 SER CA . 53700 1 434 . 1 . 1 63 63 SER CB C 13 64.400 0.012 . 1 . . . . . 63 SER CB . 53700 1 435 . 1 . 1 63 63 SER N N 15 110.813 0.044 . 1 . . . . . 63 SER N . 53700 1 436 . 1 . 1 64 64 ALA H H 1 9.022 0.006 . 1 . . . . . 64 ALA H . 53700 1 437 . 1 . 1 64 64 ALA HA H 1 4.240 0.018 . 1 . . . . . 64 ALA HA . 53700 1 438 . 1 . 1 64 64 ALA HB1 H 1 1.759 0.015 . 1 . . . . . 64 ALA HB1 . 53700 1 439 . 1 . 1 64 64 ALA HB2 H 1 1.759 0.015 . 1 . . . . . 64 ALA HB2 . 53700 1 440 . 1 . 1 64 64 ALA HB3 H 1 1.759 0.015 . 1 . . . . . 64 ALA HB3 . 53700 1 441 . 1 . 1 64 64 ALA C C 13 176.733 0.000 . 1 . . . . . 64 ALA C . 53700 1 442 . 1 . 1 64 64 ALA CA C 13 53.254 0.013 . 1 . . . . . 64 ALA CA . 53700 1 443 . 1 . 1 64 64 ALA CB C 13 20.632 0.028 . 1 . . . . . 64 ALA CB . 53700 1 444 . 1 . 1 64 64 ALA N N 15 124.869 0.050 . 1 . . . . . 64 ALA N . 53700 1 445 . 1 . 1 65 65 ASP H H 1 8.220 0.006 . 1 . . . . . 65 ASP H . 53700 1 446 . 1 . 1 65 65 ASP HA H 1 4.850 0.012 . 1 . . . . . 65 ASP HA . 53700 1 447 . 1 . 1 65 65 ASP HB2 H 1 2.610 0.005 . 2 . . . . . 65 ASP HB2 . 53700 1 448 . 1 . 1 65 65 ASP HB3 H 1 2.515 0.005 . 2 . . . . . 65 ASP HB3 . 53700 1 449 . 1 . 1 65 65 ASP CA C 13 52.718 0.000 . 1 . . . . . 65 ASP CA . 53700 1 450 . 1 . 1 65 65 ASP CB C 13 41.943 0.010 . 1 . . . . . 65 ASP CB . 53700 1 451 . 1 . 1 65 65 ASP N N 15 117.539 0.038 . 1 . . . . . 65 ASP N . 53700 1 452 . 1 . 1 66 66 CYS HA H 1 5.384 0.012 . 1 . . . . . 66 CYS HA . 53700 1 453 . 1 . 1 66 66 CYS HB2 H 1 3.020 0.003 . 2 . . . . . 66 CYS HB2 . 53700 1 454 . 1 . 1 66 66 CYS HB3 H 1 2.711 0.010 . 2 . . . . . 66 CYS HB3 . 53700 1 455 . 1 . 1 66 66 CYS CA C 13 51.907 0.005 . 1 . . . . . 66 CYS CA . 53700 1 456 . 1 . 1 66 66 CYS CB C 13 40.651 0.063 . 1 . . . . . 66 CYS CB . 53700 1 457 . 1 . 1 69 69 ASN HA H 1 4.826 0.000 . 1 . . . . . 69 ASN HA . 53700 1 458 . 1 . 1 69 69 ASN HB2 H 1 2.908 0.000 . 1 . . . . . 69 ASN HB2 . 53700 1 459 . 1 . 1 69 69 ASN HB3 H 1 2.908 0.000 . 1 . . . . . 69 ASN HB3 . 53700 1 460 . 1 . 1 69 69 ASN CA C 13 52.493 0.000 . 1 . . . . . 69 ASN CA . 53700 1 461 . 1 . 1 69 69 ASN CB C 13 39.178 0.000 . 1 . . . . . 69 ASN CB . 53700 1 462 . 1 . 1 71 71 PHE HA H 1 4.620 0.006 . 1 . . . . . 71 PHE HA . 53700 1 463 . 1 . 1 71 71 PHE HB2 H 1 3.174 0.004 . 2 . . . . . 71 PHE HB2 . 53700 1 464 . 1 . 1 71 71 PHE HB3 H 1 2.923 0.007 . 2 . . . . . 71 PHE HB3 . 53700 1 465 . 1 . 1 71 71 PHE C C 13 174.661 0.000 . 1 . . . . . 71 PHE C . 53700 1 466 . 1 . 1 71 71 PHE CA C 13 57.737 0.022 . 1 . . . . . 71 PHE CA . 53700 1 467 . 1 . 1 71 71 PHE CB C 13 39.400 0.039 . 1 . . . . . 71 PHE CB . 53700 1 468 . 1 . 1 72 72 HIS H H 1 7.736 0.010 . 1 . . . . . 72 HIS H . 53700 1 469 . 1 . 1 72 72 HIS HA H 1 4.371 0.000 . 1 . . . . . 72 HIS HA . 53700 1 470 . 1 . 1 72 72 HIS HB2 H 1 3.110 0.000 . 2 . . . . . 72 HIS HB2 . 53700 1 471 . 1 . 1 72 72 HIS HB3 H 1 2.985 0.000 . 2 . . . . . 72 HIS HB3 . 53700 1 472 . 1 . 1 72 72 HIS CA C 13 57.733 0.035 . 1 . . . . . 72 HIS CA . 53700 1 473 . 1 . 1 72 72 HIS CB C 13 31.548 0.099 . 1 . . . . . 72 HIS CB . 53700 1 474 . 1 . 1 72 72 HIS N N 15 125.344 0.081 . 1 . . . . . 72 HIS N . 53700 1 475 . 1 . 1 73 73 ALA HA H 1 4.121 0.000 . 1 . . . . . 73 ALA HA . 53700 1 476 . 1 . 1 73 73 ALA HB1 H 1 1.327 0.000 . 1 . . . . . 73 ALA HB1 . 53700 1 477 . 1 . 1 73 73 ALA HB2 H 1 1.327 0.000 . 1 . . . . . 73 ALA HB2 . 53700 1 478 . 1 . 1 73 73 ALA HB3 H 1 1.327 0.000 . 1 . . . . . 73 ALA HB3 . 53700 1 479 . 1 . 1 73 73 ALA CA C 13 53.780 0.000 . 1 . . . . . 73 ALA CA . 53700 1 480 . 1 . 1 73 73 ALA CB C 13 20.222 0.000 . 1 . . . . . 73 ALA CB . 53700 1 stop_ save_