data_51700 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51700 _Entry.Title ; Backbone chemical shifts of human SAFB2 SAP domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-21 _Entry.Accession_date 2022-11-21 _Entry.Last_release_date 2022-11-21 _Entry.Original_release_date 2022-11-21 _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 'Backbone chemical shifts of human SAFB2 SAP domain residues 21-70' _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 Sophie Korn . M. . 0000-0003-3798-3277 51700 2 Andreas Schlundt . . . 0000-0003-2254-7560 51700 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51700 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 51700 '15N chemical shifts' 52 51700 '1H chemical shifts' 180 51700 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-03-03 2022-11-21 update BMRB 'update entry citation' 51700 1 . . 2023-01-30 2022-11-21 original author 'original release' 51700 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51701 'human SAFB2 RRM domain at pH 5.0' 51700 BMRB 51724 'human SAFB2 RRM domain at pH 6.5' 51700 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51700 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36834708 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insight into the Structural Basis for Dual Nucleic Acid-Recognition by the Scaffold Attachment Factor B2 Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 24 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 3286 _Citation.Page_last 3286 _Citation.Year 2023 _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 Sophie Korn S. M. . . 51700 1 2 Julian 'Von Ehr' J. . . . 51700 1 3 Karthikeyan Dhamotharan K. . . . 51700 1 4 Jan-Niklas Tants J. N. . . 51700 1 5 Rupert Abele R. . . . 51700 1 6 Andreas Schlundt A. . . . 51700 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Scaffold attachment factor B proteins, nuclear matrix, RNA processing, dual nucleic acid-binding' 51700 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51700 _Assembly.ID 1 _Assembly.Name 'SAP dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 11737.54 _Assembly.Enzyme_commission_number . _Assembly.Details homodimer _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 'SAP_A, chain 1' 1 $entity_1 . . yes native no no . . 'present as dimer' 51700 1 2 'SAP_A, chain 2' 1 $entity_1 . . yes native no no . . 'present as dimer' 51700 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51700 _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 ; GAMGVAETGTRRLSELRVID LRAELKKRNLDTGGNKSVLM ERLKKAVKEEGQD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 18-70 _Entity.Polymer_author_seq_details 'Residues GAM (18-20) are artifacts from TEV cleavage, the natural sequence starts at Gly 21.' _Entity.Ambiguous_conformational_states yes _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment SAP _Entity.Mutation none _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5868.77 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'majorly exists as a dimer, twice the above given MW' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q14151 . SAFB2_HUMAN . . . . . . . . . . . . . . 51700 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 18 GLY . 51700 1 2 19 ALA . 51700 1 3 20 MET . 51700 1 4 21 GLY . 51700 1 5 22 VAL . 51700 1 6 23 ALA . 51700 1 7 24 GLU . 51700 1 8 25 THR . 51700 1 9 26 GLY . 51700 1 10 27 THR . 51700 1 11 28 ARG . 51700 1 12 29 ARG . 51700 1 13 30 LEU . 51700 1 14 31 SER . 51700 1 15 32 GLU . 51700 1 16 33 LEU . 51700 1 17 34 ARG . 51700 1 18 35 VAL . 51700 1 19 36 ILE . 51700 1 20 37 ASP . 51700 1 21 38 LEU . 51700 1 22 39 ARG . 51700 1 23 40 ALA . 51700 1 24 41 GLU . 51700 1 25 42 LEU . 51700 1 26 43 LYS . 51700 1 27 44 LYS . 51700 1 28 45 ARG . 51700 1 29 46 ASN . 51700 1 30 47 LEU . 51700 1 31 48 ASP . 51700 1 32 49 THR . 51700 1 33 50 GLY . 51700 1 34 51 GLY . 51700 1 35 52 ASN . 51700 1 36 53 LYS . 51700 1 37 54 SER . 51700 1 38 55 VAL . 51700 1 39 56 LEU . 51700 1 40 57 MET . 51700 1 41 58 GLU . 51700 1 42 59 ARG . 51700 1 43 60 LEU . 51700 1 44 61 LYS . 51700 1 45 62 LYS . 51700 1 46 63 ALA . 51700 1 47 64 VAL . 51700 1 48 65 LYS . 51700 1 49 66 GLU . 51700 1 50 67 GLU . 51700 1 51 68 GLY . 51700 1 52 69 GLN . 51700 1 53 70 ASP . 51700 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51700 1 . ALA 2 2 51700 1 . MET 3 3 51700 1 . GLY 4 4 51700 1 . VAL 5 5 51700 1 . ALA 6 6 51700 1 . GLU 7 7 51700 1 . THR 8 8 51700 1 . GLY 9 9 51700 1 . THR 10 10 51700 1 . ARG 11 11 51700 1 . ARG 12 12 51700 1 . LEU 13 13 51700 1 . SER 14 14 51700 1 . GLU 15 15 51700 1 . LEU 16 16 51700 1 . ARG 17 17 51700 1 . VAL 18 18 51700 1 . ILE 19 19 51700 1 . ASP 20 20 51700 1 . LEU 21 21 51700 1 . ARG 22 22 51700 1 . ALA 23 23 51700 1 . GLU 24 24 51700 1 . LEU 25 25 51700 1 . LYS 26 26 51700 1 . LYS 27 27 51700 1 . ARG 28 28 51700 1 . ASN 29 29 51700 1 . LEU 30 30 51700 1 . ASP 31 31 51700 1 . THR 32 32 51700 1 . GLY 33 33 51700 1 . GLY 34 34 51700 1 . ASN 35 35 51700 1 . LYS 36 36 51700 1 . SER 37 37 51700 1 . VAL 38 38 51700 1 . LEU 39 39 51700 1 . MET 40 40 51700 1 . GLU 41 41 51700 1 . ARG 42 42 51700 1 . LEU 43 43 51700 1 . LYS 44 44 51700 1 . LYS 45 45 51700 1 . ALA 46 46 51700 1 . VAL 47 47 51700 1 . LYS 48 48 51700 1 . GLU 49 49 51700 1 . GLU 50 50 51700 1 . GLY 51 51 51700 1 . GLN 52 52 51700 1 . ASP 53 53 51700 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 51700 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51700 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 51700 _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 'BL21 DE3' . . plasmid . . pETTrx1a . . . 51700 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51700 _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 'SAP dimer' '[U-99% 15N]' . . 1 $entity_1 . . 0.25 . . mM 0.05 . . . 51700 1 2 NaCl 'natural abundance' . . . . . . 250 . . mM 2.5 . . . 51700 1 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM 0.2 . . . 51700 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51700 _Sample.ID 2 _Sample.Name 'Sample 2' _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 'SAP dimer' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 51700 2 2 NaCl 'natural abundance' . . . . . . 250 . . mM 2.5 . . . 51700 2 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM 0.2 . . . 51700 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 51700 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 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' 0.25 . M 51700 1 pH 6.5 . pH 51700 1 pressure 1 . atm 51700 1 temperature 298 . K 51700 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51700 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51700 1 processing . 51700 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51700 _Software.ID 2 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51700 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51700 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV950 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51700 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name AV599 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51700 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51700 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51700 1 3 '2D 1H-13C HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51700 1 4 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51700 1 5 '3D HNCACO' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51700 1 6 '3D HNCACB' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51700 1 7 '3D HNCO' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51700 1 8 '3D HN(CO)CACB' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51700 1 9 '3D HBHANH' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51700 1 10 '3D HBHA(CO)NH' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51700 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 51700 _Computing_platform.ID 1 _Computing_platform.Name SBgrid _Computing_platform.Reference_ID . _Computing_platform.Site 'local installment' _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 51700 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CSR1 _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 na indirect 0.2514495 . . . . . 51700 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 51700 1 N 15 urea nitrogen . . . . ppm 0 na direct 1 . . . . . 51700 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 51700 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned CS 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 51700 1 2 '2D 1H-15N HSQC' . . . 51700 1 3 '2D 1H-13C HSQC' . . . 51700 1 4 '3D 1H-15N NOESY' . . . 51700 1 5 '3D HNCACO' . . . 51700 1 6 '3D HNCACB' . . . 51700 1 7 '3D HNCO' . . . 51700 1 8 '3D HN(CO)CACB' . . . 51700 1 9 '3D HBHANH' . . . 51700 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 . . 51700 1 2 $software_2 . . 51700 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 GLY C C 13 174.357 0.000 . 1 . . . . . 18 GLY C . 51700 1 2 . 1 . 1 2 2 ALA H H 1 8.361 0.011 . 1 . . . . . 19 ALA H . 51700 1 3 . 1 . 1 2 2 ALA HA H 1 4.289 0.003 . 1 . . . . . 19 ALA HA . 51700 1 4 . 1 . 1 2 2 ALA HB1 H 1 1.300 0.000 . 1 . . . . . 19 ALA HB1 . 51700 1 5 . 1 . 1 2 2 ALA HB2 H 1 1.300 0.000 . 1 . . . . . 19 ALA HB2 . 51700 1 6 . 1 . 1 2 2 ALA HB3 H 1 1.300 0.000 . 1 . . . . . 19 ALA HB3 . 51700 1 7 . 1 . 1 2 2 ALA C C 13 177.795 0.000 . 1 . . . . . 19 ALA C . 51700 1 8 . 1 . 1 2 2 ALA CA C 13 52.478 0.050 . 1 . . . . . 19 ALA CA . 51700 1 9 . 1 . 1 2 2 ALA CB C 13 19.242 0.000 . 1 . . . . . 19 ALA CB . 51700 1 10 . 1 . 1 2 2 ALA N N 15 127.395 0.156 . 1 . . . . . 19 ALA N . 51700 1 11 . 1 . 1 3 3 MET H H 1 8.464 0.013 . 1 . . . . . 20 MET H . 51700 1 12 . 1 . 1 3 3 MET HA H 1 4.409 0.002 . 1 . . . . . 20 MET HA . 51700 1 13 . 1 . 1 3 3 MET HB2 H 1 1.990 0.000 . 1 . . . . . 20 MET HB2 . 51700 1 14 . 1 . 1 3 3 MET C C 13 176.665 0.000 . 1 . . . . . 20 MET C . 51700 1 15 . 1 . 1 3 3 MET CA C 13 55.587 0.037 . 1 . . . . . 20 MET CA . 51700 1 16 . 1 . 1 3 3 MET CB C 13 32.773 0.000 . 1 . . . . . 20 MET CB . 51700 1 17 . 1 . 1 3 3 MET N N 15 119.642 0.123 . 1 . . . . . 20 MET N . 51700 1 18 . 1 . 1 4 4 GLY H H 1 8.388 0.016 . 1 . . . . . 21 GLY H . 51700 1 19 . 1 . 1 4 4 GLY HA2 H 1 3.909 0.010 . 1 . . . . . 21 GLY HA2 . 51700 1 20 . 1 . 1 4 4 GLY C C 13 174.039 0.000 . 1 . . . . . 21 GLY C . 51700 1 21 . 1 . 1 4 4 GLY CA C 13 45.265 0.076 . 1 . . . . . 21 GLY CA . 51700 1 22 . 1 . 1 4 4 GLY N N 15 110.438 0.200 . 1 . . . . . 21 GLY N . 51700 1 23 . 1 . 1 5 5 VAL H H 1 7.936 0.011 . 1 . . . . . 22 VAL H . 51700 1 24 . 1 . 1 5 5 VAL HA H 1 4.062 0.017 . 1 . . . . . 22 VAL HA . 51700 1 25 . 1 . 1 5 5 VAL HB H 1 1.993 0.000 . 1 . . . . . 22 VAL HB . 51700 1 26 . 1 . 1 5 5 VAL HG11 H 1 0.839 0.000 . 1 . . . . . 22 VAL HG11 . 51700 1 27 . 1 . 1 5 5 VAL HG12 H 1 0.839 0.000 . 1 . . . . . 22 VAL HG12 . 51700 1 28 . 1 . 1 5 5 VAL HG13 H 1 0.839 0.000 . 1 . . . . . 22 VAL HG13 . 51700 1 29 . 1 . 1 5 5 VAL C C 13 175.985 0.000 . 1 . . . . . 22 VAL C . 51700 1 30 . 1 . 1 5 5 VAL CA C 13 62.294 0.037 . 1 . . . . . 22 VAL CA . 51700 1 31 . 1 . 1 5 5 VAL CB C 13 32.621 0.000 . 1 . . . . . 22 VAL CB . 51700 1 32 . 1 . 1 5 5 VAL N N 15 119.450 0.225 . 1 . . . . . 22 VAL N . 51700 1 33 . 1 . 1 6 6 ALA H H 1 8.367 0.014 . 1 . . . . . 23 ALA H . 51700 1 34 . 1 . 1 6 6 ALA HA H 1 4.251 0.001 . 1 . . . . . 23 ALA HA . 51700 1 35 . 1 . 1 6 6 ALA HB1 H 1 1.307 0.011 . 1 . . . . . 23 ALA HB1 . 51700 1 36 . 1 . 1 6 6 ALA HB2 H 1 1.307 0.011 . 1 . . . . . 23 ALA HB2 . 51700 1 37 . 1 . 1 6 6 ALA HB3 H 1 1.307 0.011 . 1 . . . . . 23 ALA HB3 . 51700 1 38 . 1 . 1 6 6 ALA C C 13 177.743 0.000 . 1 . . . . . 23 ALA C . 51700 1 39 . 1 . 1 6 6 ALA CA C 13 52.491 0.044 . 1 . . . . . 23 ALA CA . 51700 1 40 . 1 . 1 6 6 ALA CB C 13 19.189 0.080 . 1 . . . . . 23 ALA CB . 51700 1 41 . 1 . 1 6 6 ALA N N 15 127.340 0.193 . 1 . . . . . 23 ALA N . 51700 1 42 . 1 . 1 7 7 GLU H H 1 8.329 0.010 . 1 . . . . . 24 GLU H . 51700 1 43 . 1 . 1 7 7 GLU HA H 1 4.278 0.010 . 1 . . . . . 24 GLU HA . 51700 1 44 . 1 . 1 7 7 GLU HB2 H 1 1.941 0.000 . 1 . . . . . 24 GLU HB2 . 51700 1 45 . 1 . 1 7 7 GLU C C 13 176.828 0.000 . 1 . . . . . 24 GLU C . 51700 1 46 . 1 . 1 7 7 GLU CA C 13 56.647 0.032 . 1 . . . . . 24 GLU CA . 51700 1 47 . 1 . 1 7 7 GLU CB C 13 30.143 0.000 . 1 . . . . . 24 GLU CB . 51700 1 48 . 1 . 1 7 7 GLU N N 15 120.380 0.155 . 1 . . . . . 24 GLU N . 51700 1 49 . 1 . 1 8 8 THR H H 1 8.129 0.012 . 1 . . . . . 25 THR H . 51700 1 50 . 1 . 1 8 8 THR HA H 1 4.279 0.013 . 1 . . . . . 25 THR HA . 51700 1 51 . 1 . 1 8 8 THR HB H 1 4.133 0.061 . 1 . . . . . 25 THR HB . 51700 1 52 . 1 . 1 8 8 THR C C 13 175.334 0.000 . 1 . . . . . 25 THR C . 51700 1 53 . 1 . 1 8 8 THR CA C 13 62.061 0.026 . 1 . . . . . 25 THR CA . 51700 1 54 . 1 . 1 8 8 THR CB C 13 69.811 0.010 . 1 . . . . . 25 THR CB . 51700 1 55 . 1 . 1 8 8 THR N N 15 114.161 0.137 . 1 . . . . . 25 THR N . 51700 1 56 . 1 . 1 9 9 GLY H H 1 8.413 0.019 . 1 . . . . . 26 GLY H . 51700 1 57 . 1 . 1 9 9 GLY HA2 H 1 3.962 0.012 . 1 . . . . . 26 GLY HA2 . 51700 1 58 . 1 . 1 9 9 GLY C C 13 174.578 0.000 . 1 . . . . . 26 GLY C . 51700 1 59 . 1 . 1 9 9 GLY CA C 13 45.498 0.011 . 1 . . . . . 26 GLY CA . 51700 1 60 . 1 . 1 9 9 GLY N N 15 110.966 0.126 . 1 . . . . . 26 GLY N . 51700 1 61 . 1 . 1 10 10 THR H H 1 8.064 0.027 . 1 . . . . . 27 THR H . 51700 1 62 . 1 . 1 10 10 THR HA H 1 4.215 0.022 . 1 . . . . . 27 THR HA . 51700 1 63 . 1 . 1 10 10 THR HB H 1 4.131 0.003 . 1 . . . . . 27 THR HB . 51700 1 64 . 1 . 1 10 10 THR C C 13 174.825 0.000 . 1 . . . . . 27 THR C . 51700 1 65 . 1 . 1 10 10 THR CA C 13 62.404 0.058 . 1 . . . . . 27 THR CA . 51700 1 66 . 1 . 1 10 10 THR CB C 13 69.557 0.039 . 1 . . . . . 27 THR CB . 51700 1 67 . 1 . 1 10 10 THR N N 15 113.700 0.183 . 1 . . . . . 27 THR N . 51700 1 68 . 1 . 1 11 11 ARG H H 1 8.253 0.014 . 1 . . . . . 28 ARG H . 51700 1 69 . 1 . 1 11 11 ARG HA H 1 4.228 0.003 . 1 . . . . . 28 ARG HA . 51700 1 70 . 1 . 1 11 11 ARG HB2 H 1 1.733 0.012 . 2 . . . . . 28 ARG HB2 . 51700 1 71 . 1 . 1 11 11 ARG HB3 H 1 1.693 0.000 . 2 . . . . . 28 ARG HB3 . 51700 1 72 . 1 . 1 11 11 ARG C C 13 176.496 0.000 . 1 . . . . . 28 ARG C . 51700 1 73 . 1 . 1 11 11 ARG CA C 13 56.506 0.012 . 1 . . . . . 28 ARG CA . 51700 1 74 . 1 . 1 11 11 ARG CB C 13 30.666 0.045 . 1 . . . . . 28 ARG CB . 51700 1 75 . 1 . 1 11 11 ARG N N 15 123.525 0.149 . 1 . . . . . 28 ARG N . 51700 1 76 . 1 . 1 12 12 ARG H H 1 8.305 0.015 . 1 . . . . . 29 ARG H . 51700 1 77 . 1 . 1 12 12 ARG HA H 1 4.250 0.000 . 1 . . . . . 29 ARG HA . 51700 1 78 . 1 . 1 12 12 ARG HB2 H 1 1.731 0.000 . 1 . . . . . 29 ARG HB2 . 51700 1 79 . 1 . 1 12 12 ARG C C 13 177.230 0.000 . 1 . . . . . 29 ARG C . 51700 1 80 . 1 . 1 12 12 ARG CA C 13 56.074 0.000 . 1 . . . . . 29 ARG CA . 51700 1 81 . 1 . 1 12 12 ARG CB C 13 30.247 0.000 . 1 . . . . . 29 ARG CB . 51700 1 82 . 1 . 1 12 12 ARG N N 15 121.823 0.201 . 1 . . . . . 29 ARG N . 51700 1 83 . 1 . 1 13 13 LEU H H 1 8.256 0.021 . 1 . . . . . 30 LEU H . 51700 1 84 . 1 . 1 13 13 LEU HA H 1 3.991 0.033 . 1 . . . . . 30 LEU HA . 51700 1 85 . 1 . 1 13 13 LEU HB2 H 1 1.414 0.012 . 2 . . . . . 30 LEU HB2 . 51700 1 86 . 1 . 1 13 13 LEU HB3 H 1 1.701 0.000 . 2 . . . . . 30 LEU HB3 . 51700 1 87 . 1 . 1 13 13 LEU C C 13 178.093 0.000 . 1 . . . . . 30 LEU C . 51700 1 88 . 1 . 1 13 13 LEU CA C 13 57.359 0.177 . 1 . . . . . 30 LEU CA . 51700 1 89 . 1 . 1 13 13 LEU CB C 13 41.816 0.041 . 1 . . . . . 30 LEU CB . 51700 1 90 . 1 . 1 13 13 LEU N N 15 122.745 0.188 . 1 . . . . . 30 LEU N . 51700 1 91 . 1 . 1 14 14 SER H H 1 8.022 0.015 . 1 . . . . . 31 SER H . 51700 1 92 . 1 . 1 14 14 SER HA H 1 4.164 0.009 . 1 . . . . . 31 SER HA . 51700 1 93 . 1 . 1 14 14 SER HB2 H 1 3.816 0.019 . 1 . . . . . 31 SER HB2 . 51700 1 94 . 1 . 1 14 14 SER C C 13 175.146 0.000 . 1 . . . . . 31 SER C . 51700 1 95 . 1 . 1 14 14 SER CA C 13 59.969 0.089 . 1 . . . . . 31 SER CA . 51700 1 96 . 1 . 1 14 14 SER CB C 13 62.926 0.045 . 1 . . . . . 31 SER CB . 51700 1 97 . 1 . 1 14 14 SER N N 15 111.257 0.152 . 1 . . . . . 31 SER N . 51700 1 98 . 1 . 1 15 15 GLU H H 1 7.789 0.017 . 1 . . . . . 32 GLU H . 51700 1 99 . 1 . 1 15 15 GLU HA H 1 4.253 0.006 . 1 . . . . . 32 GLU HA . 51700 1 100 . 1 . 1 15 15 GLU HB2 H 1 1.915 0.011 . 2 . . . . . 32 GLU HB2 . 51700 1 101 . 1 . 1 15 15 GLU HB3 H 1 2.095 0.000 . 2 . . . . . 32 GLU HB3 . 51700 1 102 . 1 . 1 15 15 GLU C C 13 176.770 0.000 . 1 . . . . . 32 GLU C . 51700 1 103 . 1 . 1 15 15 GLU CA C 13 56.094 0.071 . 1 . . . . . 32 GLU CA . 51700 1 104 . 1 . 1 15 15 GLU CB C 13 30.127 0.003 . 1 . . . . . 32 GLU CB . 51700 1 105 . 1 . 1 15 15 GLU N N 15 120.132 0.169 . 1 . . . . . 32 GLU N . 51700 1 106 . 1 . 1 16 16 LEU H H 1 7.471 0.013 . 1 . . . . . 33 LEU H . 51700 1 107 . 1 . 1 16 16 LEU HA H 1 4.233 0.003 . 1 . . . . . 33 LEU HA . 51700 1 108 . 1 . 1 16 16 LEU HB2 H 1 1.423 0.004 . 2 . . . . . 33 LEU HB2 . 51700 1 109 . 1 . 1 16 16 LEU HB3 H 1 1.754 0.000 . 2 . . . . . 33 LEU HB3 . 51700 1 110 . 1 . 1 16 16 LEU C C 13 177.074 0.000 . 1 . . . . . 33 LEU C . 51700 1 111 . 1 . 1 16 16 LEU CA C 13 55.601 0.069 . 1 . . . . . 33 LEU CA . 51700 1 112 . 1 . 1 16 16 LEU CB C 13 42.112 0.066 . 1 . . . . . 33 LEU CB . 51700 1 113 . 1 . 1 16 16 LEU N N 15 121.014 0.125 . 1 . . . . . 33 LEU N . 51700 1 114 . 1 . 1 17 17 ARG H H 1 8.666 0.017 . 1 . . . . . 34 ARG H . 51700 1 115 . 1 . 1 17 17 ARG HA H 1 4.458 0.003 . 1 . . . . . 34 ARG HA . 51700 1 116 . 1 . 1 17 17 ARG HB2 H 1 2.127 0.000 . 1 . . . . . 34 ARG HB2 . 51700 1 117 . 1 . 1 17 17 ARG C C 13 178.114 0.000 . 1 . . . . . 34 ARG C . 51700 1 118 . 1 . 1 17 17 ARG CA C 13 55.143 0.131 . 1 . . . . . 34 ARG CA . 51700 1 119 . 1 . 1 17 17 ARG CB C 13 31.564 0.000 . 1 . . . . . 34 ARG CB . 51700 1 120 . 1 . 1 17 17 ARG N N 15 120.109 0.139 . 1 . . . . . 34 ARG N . 51700 1 121 . 1 . 1 18 18 VAL H H 1 7.931 0.002 . 1 . . . . . 35 VAL H . 51700 1 122 . 1 . 1 18 18 VAL HA H 1 3.929 0.046 . 1 . . . . . 35 VAL HA . 51700 1 123 . 1 . 1 18 18 VAL HB H 1 1.876 0.000 . 1 . . . . . 35 VAL HB . 51700 1 124 . 1 . 1 18 18 VAL C C 13 171.710 0.000 . 1 . . . . . 35 VAL C . 51700 1 125 . 1 . 1 18 18 VAL CA C 13 57.413 0.022 . 1 . . . . . 35 VAL CA . 51700 1 126 . 1 . 1 18 18 VAL CB C 13 29.874 0.000 . 1 . . . . . 35 VAL CB . 51700 1 127 . 1 . 1 18 18 VAL N N 15 119.325 0.096 . 1 . . . . . 35 VAL N . 51700 1 128 . 1 . 1 19 19 ILE H H 1 8.028 0.013 . 1 . . . . . 36 ILE H . 51700 1 129 . 1 . 1 19 19 ILE C C 13 177.739 0.000 . 1 . . . . . 36 ILE C . 51700 1 130 . 1 . 1 19 19 ILE CA C 13 58.562 0.000 . 1 . . . . . 36 ILE CA . 51700 1 131 . 1 . 1 19 19 ILE CB C 13 42.349 0.000 . 1 . . . . . 36 ILE CB . 51700 1 132 . 1 . 1 19 19 ILE N N 15 119.985 0.233 . 1 . . . . . 36 ILE N . 51700 1 133 . 1 . 1 20 20 ASP H H 1 8.334 0.004 . 1 . . . . . 37 ASP H . 51700 1 134 . 1 . 1 20 20 ASP HA H 1 4.551 0.009 . 1 . . . . . 37 ASP HA . 51700 1 135 . 1 . 1 20 20 ASP HB2 H 1 2.808 0.000 . 1 . . . . . 37 ASP HB2 . 51700 1 136 . 1 . 1 20 20 ASP C C 13 177.947 0.000 . 1 . . . . . 37 ASP C . 51700 1 137 . 1 . 1 20 20 ASP CA C 13 56.501 0.154 . 1 . . . . . 37 ASP CA . 51700 1 138 . 1 . 1 20 20 ASP CB C 13 42.536 0.000 . 1 . . . . . 37 ASP CB . 51700 1 139 . 1 . 1 20 20 ASP N N 15 120.463 0.127 . 1 . . . . . 37 ASP N . 51700 1 140 . 1 . 1 21 21 LEU H H 1 8.226 0.016 . 1 . . . . . 38 LEU H . 51700 1 141 . 1 . 1 21 21 LEU HA H 1 3.803 0.003 . 1 . . . . . 38 LEU HA . 51700 1 142 . 1 . 1 21 21 LEU HB2 H 1 1.233 0.003 . 2 . . . . . 38 LEU HB2 . 51700 1 143 . 1 . 1 21 21 LEU HB3 H 1 1.975 0.004 . 2 . . . . . 38 LEU HB3 . 51700 1 144 . 1 . 1 21 21 LEU C C 13 178.838 0.000 . 1 . . . . . 38 LEU C . 51700 1 145 . 1 . 1 21 21 LEU CA C 13 58.009 0.013 . 1 . . . . . 38 LEU CA . 51700 1 146 . 1 . 1 21 21 LEU CB C 13 42.971 0.014 . 1 . . . . . 38 LEU CB . 51700 1 147 . 1 . 1 21 21 LEU N N 15 121.701 0.164 . 1 . . . . . 38 LEU N . 51700 1 148 . 1 . 1 22 22 ARG H H 1 8.386 0.016 . 1 . . . . . 39 ARG H . 51700 1 149 . 1 . 1 22 22 ARG HA H 1 3.804 0.000 . 1 . . . . . 39 ARG HA . 51700 1 150 . 1 . 1 22 22 ARG HB2 H 1 1.817 0.002 . 1 . . . . . 39 ARG HB2 . 51700 1 151 . 1 . 1 22 22 ARG C C 13 177.795 0.000 . 1 . . . . . 39 ARG C . 51700 1 152 . 1 . 1 22 22 ARG CA C 13 61.046 0.000 . 1 . . . . . 39 ARG CA . 51700 1 153 . 1 . 1 22 22 ARG CB C 13 30.243 0.079 . 1 . . . . . 39 ARG CB . 51700 1 154 . 1 . 1 22 22 ARG N N 15 116.018 0.128 . 1 . . . . . 39 ARG N . 51700 1 155 . 1 . 1 23 23 ALA H H 1 7.542 0.009 . 1 . . . . . 40 ALA H . 51700 1 156 . 1 . 1 23 23 ALA HA H 1 4.078 0.004 . 1 . . . . . 40 ALA HA . 51700 1 157 . 1 . 1 23 23 ALA HB1 H 1 1.520 0.005 . 1 . . . . . 40 ALA HB1 . 51700 1 158 . 1 . 1 23 23 ALA HB2 H 1 1.520 0.005 . 1 . . . . . 40 ALA HB2 . 51700 1 159 . 1 . 1 23 23 ALA HB3 H 1 1.520 0.005 . 1 . . . . . 40 ALA HB3 . 51700 1 160 . 1 . 1 23 23 ALA C C 13 180.822 0.000 . 1 . . . . . 40 ALA C . 51700 1 161 . 1 . 1 23 23 ALA CA C 13 55.362 0.116 . 1 . . . . . 40 ALA CA . 51700 1 162 . 1 . 1 23 23 ALA CB C 13 18.150 0.019 . 1 . . . . . 40 ALA CB . 51700 1 163 . 1 . 1 23 23 ALA N N 15 120.954 0.055 . 1 . . . . . 40 ALA N . 51700 1 164 . 1 . 1 24 24 GLU H H 1 8.181 0.087 . 1 . . . . . 41 GLU H . 51700 1 165 . 1 . 1 24 24 GLU HA H 1 3.923 0.003 . 1 . . . . . 41 GLU HA . 51700 1 166 . 1 . 1 24 24 GLU HB2 H 1 1.983 0.000 . 1 . . . . . 41 GLU HB2 . 51700 1 167 . 1 . 1 24 24 GLU C C 13 179.123 0.000 . 1 . . . . . 41 GLU C . 51700 1 168 . 1 . 1 24 24 GLU CA C 13 58.539 0.001 . 1 . . . . . 41 GLU CA . 51700 1 169 . 1 . 1 24 24 GLU CB C 13 29.923 0.000 . 1 . . . . . 41 GLU CB . 51700 1 170 . 1 . 1 24 24 GLU N N 15 117.383 1.231 . 1 . . . . . 41 GLU N . 51700 1 171 . 1 . 1 25 25 LEU H H 1 7.956 0.001 . 1 . . . . . 42 LEU H . 51700 1 172 . 1 . 1 25 25 LEU HA H 1 3.892 0.004 . 1 . . . . . 42 LEU HA . 51700 1 173 . 1 . 1 25 25 LEU HB2 H 1 1.279 0.043 . 2 . . . . . 42 LEU HB2 . 51700 1 174 . 1 . 1 25 25 LEU HB3 H 1 1.793 0.016 . 2 . . . . . 42 LEU HB3 . 51700 1 175 . 1 . 1 25 25 LEU C C 13 178.748 0.000 . 1 . . . . . 42 LEU C . 51700 1 176 . 1 . 1 25 25 LEU CA C 13 57.958 0.080 . 1 . . . . . 42 LEU CA . 51700 1 177 . 1 . 1 25 25 LEU CB C 13 41.343 0.146 . 1 . . . . . 42 LEU CB . 51700 1 178 . 1 . 1 25 25 LEU N N 15 121.248 0.027 . 1 . . . . . 42 LEU N . 51700 1 179 . 1 . 1 26 26 LYS H H 1 8.535 0.005 . 1 . . . . . 43 LYS H . 51700 1 180 . 1 . 1 26 26 LYS HA H 1 4.035 0.023 . 1 . . . . . 43 LYS HA . 51700 1 181 . 1 . 1 26 26 LYS HB2 H 1 1.855 0.008 . 1 . . . . . 43 LYS HB2 . 51700 1 182 . 1 . 1 26 26 LYS C C 13 180.636 0.000 . 1 . . . . . 43 LYS C . 51700 1 183 . 1 . 1 26 26 LYS CA C 13 59.193 0.034 . 1 . . . . . 43 LYS CA . 51700 1 184 . 1 . 1 26 26 LYS CB C 13 32.351 0.089 . 1 . . . . . 43 LYS CB . 51700 1 185 . 1 . 1 26 26 LYS N N 15 121.879 0.034 . 1 . . . . . 43 LYS N . 51700 1 186 . 1 . 1 27 27 LYS H H 1 7.795 0.002 . 1 . . . . . 44 LYS H . 51700 1 187 . 1 . 1 27 27 LYS HA H 1 4.047 0.010 . 1 . . . . . 44 LYS HA . 51700 1 188 . 1 . 1 27 27 LYS HB2 H 1 1.855 0.000 . 1 . . . . . 44 LYS HB2 . 51700 1 189 . 1 . 1 27 27 LYS C C 13 177.115 0.000 . 1 . . . . . 44 LYS C . 51700 1 190 . 1 . 1 27 27 LYS CA C 13 58.820 0.106 . 1 . . . . . 44 LYS CA . 51700 1 191 . 1 . 1 27 27 LYS CB C 13 32.183 0.000 . 1 . . . . . 44 LYS CB . 51700 1 192 . 1 . 1 27 27 LYS N N 15 119.477 0.016 . 1 . . . . . 44 LYS N . 51700 1 193 . 1 . 1 28 28 ARG H H 1 8.118 0.024 . 1 . . . . . 45 ARG H . 51700 1 194 . 1 . 1 28 28 ARG HA H 1 4.143 0.000 . 1 . . . . . 45 ARG HA . 51700 1 195 . 1 . 1 28 28 ARG HB2 H 1 1.365 0.000 . 2 . . . . . 45 ARG HB2 . 51700 1 196 . 1 . 1 28 28 ARG HB3 H 1 2.075 0.000 . 2 . . . . . 45 ARG HB3 . 51700 1 197 . 1 . 1 28 28 ARG C C 13 174.787 0.000 . 1 . . . . . 45 ARG C . 51700 1 198 . 1 . 1 28 28 ARG CA C 13 55.530 0.000 . 1 . . . . . 45 ARG CA . 51700 1 199 . 1 . 1 28 28 ARG CB C 13 31.063 0.000 . 1 . . . . . 45 ARG CB . 51700 1 200 . 1 . 1 28 28 ARG N N 15 116.435 0.173 . 1 . . . . . 45 ARG N . 51700 1 201 . 1 . 1 29 29 ASN H H 1 8.157 0.013 . 1 . . . . . 46 ASN H . 51700 1 202 . 1 . 1 29 29 ASN HA H 1 4.335 0.015 . 1 . . . . . 46 ASN HA . 51700 1 203 . 1 . 1 29 29 ASN HB2 H 1 2.998 0.000 . 2 . . . . . 46 ASN HB2 . 51700 1 204 . 1 . 1 29 29 ASN HB3 H 1 2.760 0.000 . 2 . . . . . 46 ASN HB3 . 51700 1 205 . 1 . 1 29 29 ASN C C 13 174.273 0.000 . 1 . . . . . 46 ASN C . 51700 1 206 . 1 . 1 29 29 ASN CA C 13 54.289 0.010 . 1 . . . . . 46 ASN CA . 51700 1 207 . 1 . 1 29 29 ASN CB C 13 37.204 0.000 . 1 . . . . . 46 ASN CB . 51700 1 208 . 1 . 1 29 29 ASN N N 15 116.000 0.156 . 1 . . . . . 46 ASN N . 51700 1 209 . 1 . 1 30 30 LEU H H 1 7.783 0.018 . 1 . . . . . 47 LEU H . 51700 1 210 . 1 . 1 30 30 LEU HA H 1 4.532 0.017 . 1 . . . . . 47 LEU HA . 51700 1 211 . 1 . 1 30 30 LEU HB2 H 1 1.524 0.009 . 2 . . . . . 47 LEU HB2 . 51700 1 212 . 1 . 1 30 30 LEU HB3 H 1 1.252 0.000 . 2 . . . . . 47 LEU HB3 . 51700 1 213 . 1 . 1 30 30 LEU C C 13 175.997 0.000 . 1 . . . . . 47 LEU C . 51700 1 214 . 1 . 1 30 30 LEU CA C 13 53.058 0.047 . 1 . . . . . 47 LEU CA . 51700 1 215 . 1 . 1 30 30 LEU CB C 13 44.603 0.032 . 1 . . . . . 47 LEU CB . 51700 1 216 . 1 . 1 30 30 LEU N N 15 118.030 0.112 . 1 . . . . . 47 LEU N . 51700 1 217 . 1 . 1 31 31 ASP H H 1 8.026 0.023 . 1 . . . . . 48 ASP H . 51700 1 218 . 1 . 1 31 31 ASP HA H 1 4.320 0.003 . 1 . . . . . 48 ASP HA . 51700 1 219 . 1 . 1 31 31 ASP HB2 H 1 2.496 0.000 . 1 . . . . . 48 ASP HB2 . 51700 1 220 . 1 . 1 31 31 ASP C C 13 177.244 0.000 . 1 . . . . . 48 ASP C . 51700 1 221 . 1 . 1 31 31 ASP CA C 13 55.086 0.048 . 1 . . . . . 48 ASP CA . 51700 1 222 . 1 . 1 31 31 ASP CB C 13 41.392 0.000 . 1 . . . . . 48 ASP CB . 51700 1 223 . 1 . 1 31 31 ASP N N 15 119.638 0.201 . 1 . . . . . 48 ASP N . 51700 1 224 . 1 . 1 32 32 THR H H 1 8.037 0.013 . 1 . . . . . 49 THR H . 51700 1 225 . 1 . 1 32 32 THR HA H 1 4.243 0.000 . 1 . . . . . 49 THR HA . 51700 1 226 . 1 . 1 32 32 THR HB H 1 4.429 0.008 . 1 . . . . . 49 THR HB . 51700 1 227 . 1 . 1 32 32 THR C C 13 174.848 0.000 . 1 . . . . . 49 THR C . 51700 1 228 . 1 . 1 32 32 THR CA C 13 61.304 0.000 . 1 . . . . . 49 THR CA . 51700 1 229 . 1 . 1 32 32 THR CB C 13 69.235 0.102 . 1 . . . . . 49 THR CB . 51700 1 230 . 1 . 1 32 32 THR N N 15 113.571 0.155 . 1 . . . . . 49 THR N . 51700 1 231 . 1 . 1 33 33 GLY H H 1 8.622 0.011 . 1 . . . . . 50 GLY H . 51700 1 232 . 1 . 1 33 33 GLY HA2 H 1 3.717 0.002 . 2 . . . . . 50 GLY HA2 . 51700 1 233 . 1 . 1 33 33 GLY HA3 H 1 4.036 0.012 . 2 . . . . . 50 GLY HA3 . 51700 1 234 . 1 . 1 33 33 GLY C C 13 173.683 0.000 . 1 . . . . . 50 GLY C . 51700 1 235 . 1 . 1 33 33 GLY CA C 13 45.270 0.031 . 1 . . . . . 50 GLY CA . 51700 1 236 . 1 . 1 33 33 GLY N N 15 111.810 0.167 . 1 . . . . . 50 GLY N . 51700 1 237 . 1 . 1 34 34 GLY H H 1 8.143 0.021 . 1 . . . . . 51 GLY H . 51700 1 238 . 1 . 1 34 34 GLY HA2 H 1 3.691 0.010 . 2 . . . . . 51 GLY HA2 . 51700 1 239 . 1 . 1 34 34 GLY HA3 H 1 4.407 0.000 . 2 . . . . . 51 GLY HA3 . 51700 1 240 . 1 . 1 34 34 GLY C C 13 173.933 0.000 . 1 . . . . . 51 GLY C . 51700 1 241 . 1 . 1 34 34 GLY CA C 13 43.441 0.047 . 1 . . . . . 51 GLY CA . 51700 1 242 . 1 . 1 34 34 GLY N N 15 108.353 0.189 . 1 . . . . . 51 GLY N . 51700 1 243 . 1 . 1 35 35 ASN H H 1 7.789 0.017 . 1 . . . . . 52 ASN H . 51700 1 244 . 1 . 1 35 35 ASN HA H 1 4.575 0.009 . 1 . . . . . 52 ASN HA . 51700 1 245 . 1 . 1 35 35 ASN HB2 H 1 3.154 0.009 . 2 . . . . . 52 ASN HB2 . 51700 1 246 . 1 . 1 35 35 ASN HB3 H 1 2.849 0.003 . 2 . . . . . 52 ASN HB3 . 51700 1 247 . 1 . 1 35 35 ASN C C 13 174.836 0.000 . 1 . . . . . 52 ASN C . 51700 1 248 . 1 . 1 35 35 ASN CA C 13 52.066 0.052 . 1 . . . . . 52 ASN CA . 51700 1 249 . 1 . 1 35 35 ASN CB C 13 38.283 0.000 . 1 . . . . . 52 ASN CB . 51700 1 250 . 1 . 1 35 35 ASN N N 15 115.655 0.115 . 1 . . . . . 52 ASN N . 51700 1 251 . 1 . 1 36 36 LYS H H 1 8.491 0.013 . 1 . . . . . 53 LYS H . 51700 1 252 . 1 . 1 36 36 LYS HA H 1 4.567 0.000 . 1 . . . . . 53 LYS HA . 51700 1 253 . 1 . 1 36 36 LYS HB2 H 1 2.044 0.006 . 2 . . . . . 53 LYS HB2 . 51700 1 254 . 1 . 1 36 36 LYS HB3 H 1 1.966 0.000 . 2 . . . . . 53 LYS HB3 . 51700 1 255 . 1 . 1 36 36 LYS C C 13 177.162 0.000 . 1 . . . . . 53 LYS C . 51700 1 256 . 1 . 1 36 36 LYS CA C 13 61.496 0.000 . 1 . . . . . 53 LYS CA . 51700 1 257 . 1 . 1 36 36 LYS CB C 13 32.776 0.054 . 1 . . . . . 53 LYS CB . 51700 1 258 . 1 . 1 36 36 LYS N N 15 117.992 0.128 . 1 . . . . . 53 LYS N . 51700 1 259 . 1 . 1 37 37 SER H H 1 8.061 0.024 . 1 . . . . . 54 SER H . 51700 1 260 . 1 . 1 37 37 SER HA H 1 4.168 0.008 . 1 . . . . . 54 SER HA . 51700 1 261 . 1 . 1 37 37 SER HB2 H 1 3.892 0.017 . 1 . . . . . 54 SER HB2 . 51700 1 262 . 1 . 1 37 37 SER C C 13 176.680 0.000 . 1 . . . . . 54 SER C . 51700 1 263 . 1 . 1 37 37 SER CA C 13 61.138 0.018 . 1 . . . . . 54 SER CA . 51700 1 264 . 1 . 1 37 37 SER CB C 13 62.726 0.174 . 1 . . . . . 54 SER CB . 51700 1 265 . 1 . 1 37 37 SER N N 15 112.951 0.126 . 1 . . . . . 54 SER N . 51700 1 266 . 1 . 1 38 38 VAL H H 1 7.741 0.017 . 1 . . . . . 55 VAL H . 51700 1 267 . 1 . 1 38 38 VAL HA H 1 3.687 0.004 . 1 . . . . . 55 VAL HA . 51700 1 268 . 1 . 1 38 38 VAL HB H 1 2.085 0.000 . 1 . . . . . 55 VAL HB . 51700 1 269 . 1 . 1 38 38 VAL HG11 H 1 0.915 0.000 . 1 . . . . . 55 VAL HG11 . 51700 1 270 . 1 . 1 38 38 VAL HG12 H 1 0.915 0.000 . 1 . . . . . 55 VAL HG12 . 51700 1 271 . 1 . 1 38 38 VAL HG13 H 1 0.915 0.000 . 1 . . . . . 55 VAL HG13 . 51700 1 272 . 1 . 1 38 38 VAL C C 13 175.320 0.000 . 1 . . . . . 55 VAL C . 51700 1 273 . 1 . 1 38 38 VAL CA C 13 65.734 0.035 . 1 . . . . . 55 VAL CA . 51700 1 274 . 1 . 1 38 38 VAL CB C 13 31.888 0.000 . 1 . . . . . 55 VAL CB . 51700 1 275 . 1 . 1 38 38 VAL N N 15 123.682 0.126 . 1 . . . . . 55 VAL N . 51700 1 276 . 1 . 1 39 39 LEU H H 1 8.333 0.013 . 1 . . . . . 56 LEU H . 51700 1 277 . 1 . 1 39 39 LEU HA H 1 3.788 0.000 . 1 . . . . . 56 LEU HA . 51700 1 278 . 1 . 1 39 39 LEU HB2 H 1 1.150 0.011 . 2 . . . . . 56 LEU HB2 . 51700 1 279 . 1 . 1 39 39 LEU HB3 H 1 1.907 0.023 . 2 . . . . . 56 LEU HB3 . 51700 1 280 . 1 . 1 39 39 LEU C C 13 178.735 0.000 . 1 . . . . . 56 LEU C . 51700 1 281 . 1 . 1 39 39 LEU CA C 13 57.501 0.000 . 1 . . . . . 56 LEU CA . 51700 1 282 . 1 . 1 39 39 LEU CB C 13 42.834 0.022 . 1 . . . . . 56 LEU CB . 51700 1 283 . 1 . 1 39 39 LEU N N 15 120.630 0.260 . 1 . . . . . 56 LEU N . 51700 1 284 . 1 . 1 40 40 MET H H 1 8.470 0.003 . 1 . . . . . 57 MET H . 51700 1 285 . 1 . 1 40 40 MET HA H 1 3.813 0.000 . 1 . . . . . 57 MET HA . 51700 1 286 . 1 . 1 40 40 MET HB2 H 1 2.072 0.000 . 1 . . . . . 57 MET HB2 . 51700 1 287 . 1 . 1 40 40 MET C C 13 178.015 0.000 . 1 . . . . . 57 MET C . 51700 1 288 . 1 . 1 40 40 MET CA C 13 58.832 0.000 . 1 . . . . . 57 MET CA . 51700 1 289 . 1 . 1 40 40 MET CB C 13 32.461 0.000 . 1 . . . . . 57 MET CB . 51700 1 290 . 1 . 1 40 40 MET N N 15 117.211 0.024 . 1 . . . . . 57 MET N . 51700 1 291 . 1 . 1 41 41 GLU H H 1 7.840 0.017 . 1 . . . . . 58 GLU H . 51700 1 292 . 1 . 1 41 41 GLU HA H 1 3.950 0.009 . 1 . . . . . 58 GLU HA . 51700 1 293 . 1 . 1 41 41 GLU HB2 H 1 2.023 0.000 . 1 . . . . . 58 GLU HB2 . 51700 1 294 . 1 . 1 41 41 GLU C C 13 178.403 0.000 . 1 . . . . . 58 GLU C . 51700 1 295 . 1 . 1 41 41 GLU CA C 13 59.037 0.060 . 1 . . . . . 58 GLU CA . 51700 1 296 . 1 . 1 41 41 GLU CB C 13 29.347 0.000 . 1 . . . . . 58 GLU CB . 51700 1 297 . 1 . 1 41 41 GLU N N 15 118.699 0.105 . 1 . . . . . 58 GLU N . 51700 1 298 . 1 . 1 42 42 ARG H H 1 7.944 0.017 . 1 . . . . . 59 ARG H . 51700 1 299 . 1 . 1 42 42 ARG HA H 1 4.171 0.012 . 1 . . . . . 59 ARG HA . 51700 1 300 . 1 . 1 42 42 ARG HB2 H 1 2.035 0.000 . 1 . . . . . 59 ARG HB2 . 51700 1 301 . 1 . 1 42 42 ARG C C 13 178.882 0.000 . 1 . . . . . 59 ARG C . 51700 1 302 . 1 . 1 42 42 ARG CA C 13 57.247 0.053 . 1 . . . . . 59 ARG CA . 51700 1 303 . 1 . 1 42 42 ARG CB C 13 29.857 0.000 . 1 . . . . . 59 ARG CB . 51700 1 304 . 1 . 1 42 42 ARG N N 15 119.928 0.139 . 1 . . . . . 59 ARG N . 51700 1 305 . 1 . 1 43 43 LEU H H 1 7.959 0.020 . 1 . . . . . 60 LEU H . 51700 1 306 . 1 . 1 43 43 LEU HA H 1 3.786 0.000 . 1 . . . . . 60 LEU HA . 51700 1 307 . 1 . 1 43 43 LEU HB2 H 1 1.271 0.032 . 1 . . . . . 60 LEU HB2 . 51700 1 308 . 1 . 1 43 43 LEU C C 13 178.039 0.000 . 1 . . . . . 60 LEU C . 51700 1 309 . 1 . 1 43 43 LEU CA C 13 57.379 0.000 . 1 . . . . . 60 LEU CA . 51700 1 310 . 1 . 1 43 43 LEU CB C 13 41.317 0.094 . 1 . . . . . 60 LEU CB . 51700 1 311 . 1 . 1 43 43 LEU N N 15 121.289 0.150 . 1 . . . . . 60 LEU N . 51700 1 312 . 1 . 1 44 44 LYS H H 1 8.530 0.023 . 1 . . . . . 61 LYS H . 51700 1 313 . 1 . 1 44 44 LYS HA H 1 3.998 0.000 . 1 . . . . . 61 LYS HA . 51700 1 314 . 1 . 1 44 44 LYS HB2 H 1 1.797 0.006 . 2 . . . . . 61 LYS HB2 . 51700 1 315 . 1 . 1 44 44 LYS HB3 H 1 1.740 0.000 . 2 . . . . . 61 LYS HB3 . 51700 1 316 . 1 . 1 44 44 LYS C C 13 178.747 0.000 . 1 . . . . . 61 LYS C . 51700 1 317 . 1 . 1 44 44 LYS CA C 13 59.686 0.000 . 1 . . . . . 61 LYS CA . 51700 1 318 . 1 . 1 44 44 LYS CB C 13 32.567 0.034 . 1 . . . . . 61 LYS CB . 51700 1 319 . 1 . 1 44 44 LYS N N 15 121.814 0.534 . 1 . . . . . 61 LYS N . 51700 1 320 . 1 . 1 45 45 LYS H H 1 7.605 0.018 . 1 . . . . . 62 LYS H . 51700 1 321 . 1 . 1 45 45 LYS HA H 1 3.951 0.000 . 1 . . . . . 62 LYS HA . 51700 1 322 . 1 . 1 45 45 LYS HB2 H 1 1.831 0.000 . 1 . . . . . 62 LYS HB2 . 51700 1 323 . 1 . 1 45 45 LYS C C 13 177.736 0.000 . 1 . . . . . 62 LYS C . 51700 1 324 . 1 . 1 45 45 LYS CA C 13 59.257 0.000 . 1 . . . . . 62 LYS CA . 51700 1 325 . 1 . 1 45 45 LYS CB C 13 32.868 0.000 . 1 . . . . . 62 LYS CB . 51700 1 326 . 1 . 1 45 45 LYS N N 15 118.011 0.139 . 1 . . . . . 62 LYS N . 51700 1 327 . 1 . 1 46 46 ALA H H 1 7.494 0.019 . 1 . . . . . 63 ALA H . 51700 1 328 . 1 . 1 46 46 ALA HA H 1 4.177 0.007 . 1 . . . . . 63 ALA HA . 51700 1 329 . 1 . 1 46 46 ALA HB1 H 1 1.406 0.010 . 1 . . . . . 63 ALA HB1 . 51700 1 330 . 1 . 1 46 46 ALA HB2 H 1 1.406 0.010 . 1 . . . . . 63 ALA HB2 . 51700 1 331 . 1 . 1 46 46 ALA HB3 H 1 1.406 0.010 . 1 . . . . . 63 ALA HB3 . 51700 1 332 . 1 . 1 46 46 ALA C C 13 179.683 0.000 . 1 . . . . . 63 ALA C . 51700 1 333 . 1 . 1 46 46 ALA CA C 13 54.297 0.023 . 1 . . . . . 63 ALA CA . 51700 1 334 . 1 . 1 46 46 ALA CB C 13 18.825 0.021 . 1 . . . . . 63 ALA CB . 51700 1 335 . 1 . 1 46 46 ALA N N 15 121.663 0.139 . 1 . . . . . 63 ALA N . 51700 1 336 . 1 . 1 47 47 VAL H H 1 8.168 0.084 . 1 . . . . . 64 VAL H . 51700 1 337 . 1 . 1 47 47 VAL HA H 1 3.850 0.003 . 1 . . . . . 64 VAL HA . 51700 1 338 . 1 . 1 47 47 VAL HB H 1 2.033 0.000 . 1 . . . . . 64 VAL HB . 51700 1 339 . 1 . 1 47 47 VAL C C 13 177.927 0.000 . 1 . . . . . 64 VAL C . 51700 1 340 . 1 . 1 47 47 VAL CA C 13 64.376 0.089 . 1 . . . . . 64 VAL CA . 51700 1 341 . 1 . 1 47 47 VAL CB C 13 31.882 0.000 . 1 . . . . . 64 VAL CB . 51700 1 342 . 1 . 1 47 47 VAL N N 15 118.177 1.143 . 1 . . . . . 64 VAL N . 51700 1 343 . 1 . 1 48 48 LYS H H 1 7.847 0.012 . 1 . . . . . 65 LYS H . 51700 1 344 . 1 . 1 48 48 LYS HA H 1 4.118 0.008 . 1 . . . . . 65 LYS HA . 51700 1 345 . 1 . 1 48 48 LYS HB2 H 1 1.862 0.000 . 1 . . . . . 65 LYS HB2 . 51700 1 346 . 1 . 1 48 48 LYS C C 13 178.406 0.000 . 1 . . . . . 65 LYS C . 51700 1 347 . 1 . 1 48 48 LYS CA C 13 58.119 0.029 . 1 . . . . . 65 LYS CA . 51700 1 348 . 1 . 1 48 48 LYS CB C 13 32.198 0.000 . 1 . . . . . 65 LYS CB . 51700 1 349 . 1 . 1 48 48 LYS N N 15 122.115 0.122 . 1 . . . . . 65 LYS N . 51700 1 350 . 1 . 1 49 49 GLU H H 1 7.992 0.043 . 1 . . . . . 66 GLU H . 51700 1 351 . 1 . 1 49 49 GLU HA H 1 3.948 0.000 . 1 . . . . . 66 GLU HA . 51700 1 352 . 1 . 1 49 49 GLU HB2 H 1 1.749 0.000 . 2 . . . . . 66 GLU HB2 . 51700 1 353 . 1 . 1 49 49 GLU HB3 H 1 2.008 0.000 . 2 . . . . . 66 GLU HB3 . 51700 1 354 . 1 . 1 49 49 GLU C C 13 179.019 0.000 . 1 . . . . . 66 GLU C . 51700 1 355 . 1 . 1 49 49 GLU CA C 13 59.312 0.000 . 1 . . . . . 66 GLU CA . 51700 1 356 . 1 . 1 49 49 GLU CB C 13 30.318 0.000 . 1 . . . . . 66 GLU CB . 51700 1 357 . 1 . 1 49 49 GLU N N 15 120.413 0.292 . 1 . . . . . 66 GLU N . 51700 1 358 . 1 . 1 50 50 GLU H H 1 8.339 0.018 . 1 . . . . . 67 GLU H . 51700 1 359 . 1 . 1 50 50 GLU HA H 1 4.192 0.007 . 1 . . . . . 67 GLU HA . 51700 1 360 . 1 . 1 50 50 GLU HB2 H 1 2.033 0.000 . 1 . . . . . 67 GLU HB2 . 51700 1 361 . 1 . 1 50 50 GLU C C 13 177.345 0.000 . 1 . . . . . 67 GLU C . 51700 1 362 . 1 . 1 50 50 GLU CA C 13 57.092 0.059 . 1 . . . . . 67 GLU CA . 51700 1 363 . 1 . 1 50 50 GLU CB C 13 29.929 0.000 . 1 . . . . . 67 GLU CB . 51700 1 364 . 1 . 1 50 50 GLU N N 15 120.358 0.098 . 1 . . . . . 67 GLU N . 51700 1 365 . 1 . 1 51 51 GLY H H 1 8.069 0.014 . 1 . . . . . 68 GLY H . 51700 1 366 . 1 . 1 51 51 GLY HA2 H 1 3.939 0.004 . 1 . . . . . 68 GLY HA2 . 51700 1 367 . 1 . 1 51 51 GLY C C 13 174.043 0.000 . 1 . . . . . 68 GLY C . 51700 1 368 . 1 . 1 51 51 GLY CA C 13 45.492 0.016 . 1 . . . . . 68 GLY CA . 51700 1 369 . 1 . 1 51 51 GLY N N 15 108.598 0.186 . 1 . . . . . 68 GLY N . 51700 1 370 . 1 . 1 52 52 GLN H H 1 8.003 0.018 . 1 . . . . . 69 GLN H . 51700 1 371 . 1 . 1 52 52 GLN HA H 1 4.362 0.002 . 1 . . . . . 69 GLN HA . 51700 1 372 . 1 . 1 52 52 GLN HB2 H 1 1.877 0.000 . 2 . . . . . 69 GLN HB2 . 51700 1 373 . 1 . 1 52 52 GLN HB3 H 1 2.121 0.007 . 2 . . . . . 69 GLN HB3 . 51700 1 374 . 1 . 1 52 52 GLN C C 13 174.695 0.000 . 1 . . . . . 69 GLN C . 51700 1 375 . 1 . 1 52 52 GLN CA C 13 55.513 0.057 . 1 . . . . . 69 GLN CA . 51700 1 376 . 1 . 1 52 52 GLN CB C 13 29.853 0.038 . 1 . . . . . 69 GLN CB . 51700 1 377 . 1 . 1 52 52 GLN N N 15 119.490 0.185 . 1 . . . . . 69 GLN N . 51700 1 378 . 1 . 1 53 53 ASP H H 1 8.022 0.016 . 1 . . . . . 70 ASP H . 51700 1 379 . 1 . 1 53 53 ASP HA H 1 4.332 0.006 . 1 . . . . . 70 ASP HA . 51700 1 380 . 1 . 1 53 53 ASP HB2 H 1 2.538 0.000 . 1 . . . . . 70 ASP HB2 . 51700 1 381 . 1 . 1 53 53 ASP C C 13 180.838 0.000 . 1 . . . . . 70 ASP C . 51700 1 382 . 1 . 1 53 53 ASP CA C 13 55.891 0.061 . 1 . . . . . 70 ASP CA . 51700 1 383 . 1 . 1 53 53 ASP CB C 13 42.163 0.000 . 1 . . . . . 70 ASP CB . 51700 1 384 . 1 . 1 53 53 ASP N N 15 127.075 0.198 . 1 . . . . . 70 ASP N . 51700 1 stop_ save_