data_27351 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27351 _Entry.Title ; Chemical shift assignments of the N-terminal peptide segment of human cystathionine-beta-synthase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-03 _Entry.Accession_date 2018-01-03 _Entry.Last_release_date 2018-01-03 _Entry.Original_release_date 2018-01-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 ; Chemical shift assignments of the intrinsically disordered N-terminal peptide segment of human cystathionine-beta-synthase (residues 1-40). ; _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 Oliver Ohlenschlaeger . . . . 27351 2 Amit Kumar . . . . 27351 3 Ramadurai Ramachandran . . . . 27351 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27351 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 178 27351 '15N chemical shifts' 42 27351 '1H chemical shifts' 167 27351 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 . . 2019-04-25 . original BMRB . 27351 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27351 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29410458 _Citation.Full_citation . _Citation.Title ; Heme interaction of the intrinsically disordered N-terminal peptide segment of human cystathionine-beta-synthase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific Reports' _Citation.Journal_volume 8 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2474 _Citation.Page_last 2474 _Citation.Year 2018 _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 Amit Kumar . . . . 27351 1 2 Amelie Wissbrock . . . . 27351 1 3 Nishit Goradia . . . . 27351 1 4 Peter Bellstedt . . . . 27351 1 5 Ramadurai Ramachandran . . . . 27351 1 6 Diana Imhof . . . . 27351 1 7 Oliver Ohlenschlaeger . . . . 27351 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cystathionine-beta-synthase 27351 1 'heme interaction' 27351 1 'intrinsically disordered peptide' 27351 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27351 _Assembly.ID 1 _Assembly.Name CBS40 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CBS40 1 $CBS40 A . yes 'intrinsically disordered' no no . . . 27351 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBS40 _Entity.Sf_category entity _Entity.Sf_framecode CBS40 _Entity.Entry_ID 27351 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CBS40 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ENLYFQGVDMPSETPQAEVG PTGCPHRSGPHSAKGSLEKG SPEDKEAKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues -8-0 (_Residue_author_seq_code) or 1-9 (_Residue_seq_code) represent a non-native cloning artefact. ; _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 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment CBS40 _Entity.Mutation . _Entity.EC_number 4.2.1.22 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5210.65 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Formula mass includes cloning artefact residues; GB1 domain attached N-terminally to CBS40 was used for expression ; _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 . yes UniProtKB P35520 . CBS_HUMAN . . . . . . . . . . . . . . 27351 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Hydro-lyase catalyzing the first step of the transsulfuration pathway.' 27351 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 -8 GLU . 27351 1 2 -7 ASN . 27351 1 3 -6 LEU . 27351 1 4 -5 TYR . 27351 1 5 -4 PHE . 27351 1 6 -3 GLN . 27351 1 7 -2 GLY . 27351 1 8 -1 VAL . 27351 1 9 0 ASP . 27351 1 10 1 MET . 27351 1 11 2 PRO . 27351 1 12 3 SER . 27351 1 13 4 GLU . 27351 1 14 5 THR . 27351 1 15 6 PRO . 27351 1 16 7 GLN . 27351 1 17 8 ALA . 27351 1 18 9 GLU . 27351 1 19 10 VAL . 27351 1 20 11 GLY . 27351 1 21 12 PRO . 27351 1 22 13 THR . 27351 1 23 14 GLY . 27351 1 24 15 CYS . 27351 1 25 16 PRO . 27351 1 26 17 HIS . 27351 1 27 18 ARG . 27351 1 28 19 SER . 27351 1 29 20 GLY . 27351 1 30 21 PRO . 27351 1 31 22 HIS . 27351 1 32 23 SER . 27351 1 33 24 ALA . 27351 1 34 25 LYS . 27351 1 35 26 GLY . 27351 1 36 27 SER . 27351 1 37 28 LEU . 27351 1 38 29 GLU . 27351 1 39 30 LYS . 27351 1 40 31 GLY . 27351 1 41 32 SER . 27351 1 42 33 PRO . 27351 1 43 34 GLU . 27351 1 44 35 ASP . 27351 1 45 36 LYS . 27351 1 46 37 GLU . 27351 1 47 38 ALA . 27351 1 48 39 LYS . 27351 1 49 40 GLU . 27351 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 27351 1 . ASN 2 2 27351 1 . LEU 3 3 27351 1 . TYR 4 4 27351 1 . PHE 5 5 27351 1 . GLN 6 6 27351 1 . GLY 7 7 27351 1 . VAL 8 8 27351 1 . ASP 9 9 27351 1 . MET 10 10 27351 1 . PRO 11 11 27351 1 . SER 12 12 27351 1 . GLU 13 13 27351 1 . THR 14 14 27351 1 . PRO 15 15 27351 1 . GLN 16 16 27351 1 . ALA 17 17 27351 1 . GLU 18 18 27351 1 . VAL 19 19 27351 1 . GLY 20 20 27351 1 . PRO 21 21 27351 1 . THR 22 22 27351 1 . GLY 23 23 27351 1 . CYS 24 24 27351 1 . PRO 25 25 27351 1 . HIS 26 26 27351 1 . ARG 27 27 27351 1 . SER 28 28 27351 1 . GLY 29 29 27351 1 . PRO 30 30 27351 1 . HIS 31 31 27351 1 . SER 32 32 27351 1 . ALA 33 33 27351 1 . LYS 34 34 27351 1 . GLY 35 35 27351 1 . SER 36 36 27351 1 . LEU 37 37 27351 1 . GLU 38 38 27351 1 . LYS 39 39 27351 1 . GLY 40 40 27351 1 . SER 41 41 27351 1 . PRO 42 42 27351 1 . GLU 43 43 27351 1 . ASP 44 44 27351 1 . LYS 45 45 27351 1 . GLU 46 46 27351 1 . ALA 47 47 27351 1 . LYS 48 48 27351 1 . GLU 49 49 27351 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27351 _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 $CBS40 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27351 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27351 _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 $CBS40 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-28a . . . 27351 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27351 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate (0.0091mol Na2HPO4, 0.0108mol NaH2PO4).' _Sample.Aggregate_sample_number . _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 CBS40 [U-15N] . . 1 $CBS40 . . 700 . . uM . . . . 27351 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27351 1 3 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27351 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27351 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate (0.0091mol Na2HPO4, 0.0108mol NaH2PO4).' _Sample.Aggregate_sample_number . _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 CBS40 '[U-13C; U-15N]' . . 1 $CBS40 . . 700 . . uM . . . . 27351 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27351 2 3 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27351 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 27351 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.038 . M 27351 1 pH 6.9 . pH 27351 1 pressure 1 . atm 27351 1 temperature 283 . K 27351 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27351 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27351 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27351 1 stop_ save_ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 27351 _Software.ID 2 _Software.Type . _Software.Name CCPN _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27351 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27351 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27351 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27351 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27351 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27351 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27351 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27351 1 3 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27351 1 4 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27351 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27351 1 6 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27351 1 7 '3D HBHANH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27351 1 8 '3D HNN' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27351 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27351 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 . . . . . 27351 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27351 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27351 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27351 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 '2D 1H-15N HSQC' . . . 27351 1 2 '2D 1H-13C HSQC aliphatic' . . . 27351 1 3 '3D HNCA' . . . 27351 1 4 '3D HN(CO)CA' . . . 27351 1 5 '3D HNCO' . . . 27351 1 6 '3D HNCACB' . . . 27351 1 7 '3D HBHANH' . . . 27351 1 8 '3D HNN' . . . 27351 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 $TOPSPIN . . 27351 1 2 $CCPN . . 27351 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 H H 1 8.50 0.02 . 1 . . . . . -8 GLU H . 27351 1 2 . 1 1 1 1 GLU HA H 1 3.97 0.02 . 1 . . . . . -8 GLU HA . 27351 1 3 . 1 1 1 1 GLU HB2 H 1 1.70 0.02 . 2 . . . . . -8 GLU HB2 . 27351 1 4 . 1 1 1 1 GLU HB3 H 1 1.70 0.02 . 2 . . . . . -8 GLU HB3 . 27351 1 5 . 1 1 1 1 GLU C C 13 175.43 0.30 . 1 . . . . . -8 GLU C . 27351 1 6 . 1 1 1 1 GLU CA C 13 56.42 0.30 . 1 . . . . . -8 GLU CA . 27351 1 7 . 1 1 1 1 GLU CB C 13 30.28 0.30 . 1 . . . . . -8 GLU CB . 27351 1 8 . 1 1 1 1 GLU CG C 13 36.05 0.30 . 1 . . . . . -8 GLU CG . 27351 1 9 . 1 1 1 1 GLU N N 15 122.60 0.20 . 1 . . . . . -8 GLU N . 27351 1 10 . 1 1 2 2 ASN H H 1 8.44 0.02 . 1 . . . . . -7 ASN H . 27351 1 11 . 1 1 2 2 ASN HA H 1 4.37 0.02 . 1 . . . . . -7 ASN HA . 27351 1 12 . 1 1 2 2 ASN HB2 H 1 2.40 0.02 . 2 . . . . . -7 ASN HB2 . 27351 1 13 . 1 1 2 2 ASN HB3 H 1 2.55 0.02 . 2 . . . . . -7 ASN HB3 . 27351 1 14 . 1 1 2 2 ASN C C 13 174.72 0.30 . 1 . . . . . -7 ASN C . 27351 1 15 . 1 1 2 2 ASN CA C 13 52.86 0.30 . 1 . . . . . -7 ASN CA . 27351 1 16 . 1 1 2 2 ASN CB C 13 38.26 0.30 . 1 . . . . . -7 ASN CB . 27351 1 17 . 1 1 2 2 ASN N N 15 120.05 0.20 . 1 . . . . . -7 ASN N . 27351 1 18 . 1 1 3 3 LEU H H 1 8.01 0.02 . 1 . . . . . -6 LEU H . 27351 1 19 . 1 1 3 3 LEU HA H 1 3.94 0.02 . 1 . . . . . -6 LEU HA . 27351 1 20 . 1 1 3 3 LEU HB2 H 1 1.05 0.02 . 2 . . . . . -6 LEU HB2 . 27351 1 21 . 1 1 3 3 LEU HB3 H 1 1.20 0.02 . 2 . . . . . -6 LEU HB3 . 27351 1 22 . 1 1 3 3 LEU C C 13 176.79 0.30 . 1 . . . . . -6 LEU C . 27351 1 23 . 1 1 3 3 LEU CA C 13 55.32 0.30 . 1 . . . . . -6 LEU CA . 27351 1 24 . 1 1 3 3 LEU CB C 13 41.86 0.30 . 1 . . . . . -6 LEU CB . 27351 1 25 . 1 1 3 3 LEU CG C 13 26.05 0.30 . 1 . . . . . -6 LEU CG . 27351 1 26 . 1 1 3 3 LEU CD1 C 13 24.53 0.30 . 1 . . . . . -6 LEU CD1 . 27351 1 27 . 1 1 3 3 LEU CD2 C 13 23.40 0.30 . 1 . . . . . -6 LEU CD2 . 27351 1 28 . 1 1 4 4 TYR H H 1 7.94 0.02 . 1 . . . . . -5 TYR H . 27351 1 29 . 1 1 4 4 TYR HA H 1 4.27 0.02 . 1 . . . . . -5 TYR HA . 27351 1 30 . 1 1 4 4 TYR HB2 H 1 2.60 0.02 . 2 . . . . . -5 TYR HB2 . 27351 1 31 . 1 1 4 4 TYR HB3 H 1 2.71 0.02 . 2 . . . . . -5 TYR HB3 . 27351 1 32 . 1 1 4 4 TYR C C 13 175.16 0.30 . 1 . . . . . -5 TYR C . 27351 1 33 . 1 1 4 4 TYR CA C 13 57.48 0.30 . 1 . . . . . -5 TYR CA . 27351 1 34 . 1 1 4 4 TYR CB C 13 38.41 0.30 . 1 . . . . . -5 TYR CB . 27351 1 35 . 1 1 4 4 TYR N N 15 119.77 0.20 . 1 . . . . . -5 TYR N . 27351 1 36 . 1 1 5 5 PHE H H 1 7.88 0.02 . 1 . . . . . -4 PHE H . 27351 1 37 . 1 1 5 5 PHE HA H 1 4.26 0.02 . 1 . . . . . -4 PHE HA . 27351 1 38 . 1 1 5 5 PHE HB2 H 1 2.75 0.02 . 2 . . . . . -4 PHE HB2 . 27351 1 39 . 1 1 5 5 PHE HB3 H 1 2.79 0.02 . 2 . . . . . -4 PHE HB3 . 27351 1 40 . 1 1 5 5 PHE C C 13 174.99 0.30 . 1 . . . . . -4 PHE C . 27351 1 41 . 1 1 5 5 PHE CA C 13 57.73 0.30 . 1 . . . . . -4 PHE CA . 27351 1 42 . 1 1 5 5 PHE CB C 13 39.38 0.30 . 1 . . . . . -4 PHE CB . 27351 1 43 . 1 1 5 5 PHE N N 15 122.19 0.20 . 1 . . . . . -4 PHE N . 27351 1 44 . 1 1 6 6 GLN H H 1 8.10 0.02 . 1 . . . . . -3 GLN H . 27351 1 45 . 1 1 6 6 GLN HA H 1 3.99 0.02 . 1 . . . . . -3 GLN HA . 27351 1 46 . 1 1 6 6 GLN HB2 H 1 1.64 0.02 . 2 . . . . . -3 GLN HB2 . 27351 1 47 . 1 1 6 6 GLN HB3 H 1 1.80 0.02 . 2 . . . . . -3 GLN HB3 . 27351 1 48 . 1 1 6 6 GLN C C 13 175.65 0.30 . 1 . . . . . -3 GLN C . 27351 1 49 . 1 1 6 6 GLN CA C 13 55.74 0.30 . 1 . . . . . -3 GLN CA . 27351 1 50 . 1 1 6 6 GLN CB C 13 29.23 0.30 . 1 . . . . . -3 GLN CB . 27351 1 51 . 1 1 6 6 GLN N N 15 122.95 0.20 . 1 . . . . . -3 GLN N . 27351 1 52 . 1 1 7 7 GLY H H 1 7.71 0.02 . 1 . . . . . -2 GLY H . 27351 1 53 . 1 1 7 7 GLY HA3 H 1 3.65 0.02 . 2 . . . . . -2 GLY HA3 . 27351 1 54 . 1 1 7 7 GLY C C 13 173.62 0.30 . 1 . . . . . -2 GLY C . 27351 1 55 . 1 1 7 7 GLY CA C 13 44.99 0.30 . 1 . . . . . -2 GLY CA . 27351 1 56 . 1 1 7 7 GLY N N 15 109.91 0.20 . 1 . . . . . -2 GLY N . 27351 1 57 . 1 1 8 8 VAL H H 1 7.82 0.02 . 1 . . . . . -1 VAL H . 27351 1 58 . 1 1 8 8 VAL HA H 1 3.90 0.02 . 1 . . . . . -1 VAL HA . 27351 1 59 . 1 1 8 8 VAL HB H 1 1.83 0.02 . 1 . . . . . -1 VAL HB . 27351 1 60 . 1 1 8 8 VAL C C 13 175.52 0.30 . 1 . . . . . -1 VAL C . 27351 1 61 . 1 1 8 8 VAL CA C 13 61.68 0.30 . 1 . . . . . -1 VAL CA . 27351 1 62 . 1 1 8 8 VAL CB C 13 32.62 0.30 . 1 . . . . . -1 VAL CB . 27351 1 63 . 1 1 8 8 VAL CG1 C 13 20.81 0.30 . 1 . . . . . -1 VAL CG1 . 27351 1 64 . 1 1 8 8 VAL CG2 C 13 19.86 0.30 . 1 . . . . . -1 VAL CG2 . 27351 1 65 . 1 1 8 8 VAL N N 15 118.42 0.20 . 1 . . . . . -1 VAL N . 27351 1 66 . 1 1 9 9 ASP H H 1 8.26 0.02 . 1 . . . . . 0 ASP H . 27351 1 67 . 1 1 9 9 ASP HA H 1 4.33 0.02 . 1 . . . . . 0 ASP HA . 27351 1 68 . 1 1 9 9 ASP HB2 H 1 2.30 0.02 . 2 . . . . . 0 ASP HB2 . 27351 1 69 . 1 1 9 9 ASP HB3 H 1 2.41 0.02 . 2 . . . . . 0 ASP HB3 . 27351 1 70 . 1 1 9 9 ASP C C 13 175.45 0.30 . 1 . . . . . 0 ASP C . 27351 1 71 . 1 1 9 9 ASP CA C 13 54.17 0.30 . 1 . . . . . 0 ASP CA . 27351 1 72 . 1 1 9 9 ASP CB C 13 40.77 0.30 . 1 . . . . . 0 ASP CB . 27351 1 73 . 1 1 9 9 ASP N N 15 123.42 0.20 . 1 . . . . . 0 ASP N . 27351 1 74 . 1 1 10 10 MET H H 1 8.07 0.02 . 1 . . . . . 1 MET H . 27351 1 75 . 1 1 10 10 MET HA H 1 4.53 0.02 . 1 . . . . . 1 MET HA . 27351 1 76 . 1 1 10 10 MET HB2 H 1 1.64 0.02 . 2 . . . . . 1 MET HB2 . 27351 1 77 . 1 1 10 10 MET CA C 13 52.80 0.30 . 1 . . . . . 1 MET CA . 27351 1 78 . 1 1 10 10 MET CB C 13 32.73 0.30 . 1 . . . . . 1 MET CB . 27351 1 79 . 1 1 10 10 MET N N 15 121.70 0.20 . 1 . . . . . 1 MET N . 27351 1 80 . 1 1 11 11 PRO HA H 1 3.39 0.02 . 1 . . . . . 2 PRO HA . 27351 1 81 . 1 1 11 11 PRO HB2 H 1 2.06 0.02 . 2 . . . . . 2 PRO HB2 . 27351 1 82 . 1 1 11 11 PRO HB3 H 1 1.66 0.02 . 2 . . . . . 2 PRO HB3 . 27351 1 83 . 1 1 11 11 PRO C C 13 176.74 0.30 . 1 . . . . . 2 PRO C . 27351 1 84 . 1 1 11 11 PRO CA C 13 64.89 0.30 . 1 . . . . . 2 PRO CA . 27351 1 85 . 1 1 11 11 PRO CB C 13 31.82 0.30 . 1 . . . . . 2 PRO CB . 27351 1 86 . 1 1 11 11 PRO CG C 13 27.20 0.30 . 1 . . . . . 2 PRO CG . 27351 1 87 . 1 1 11 11 PRO CD C 13 50.43 0.30 . 1 . . . . . 2 PRO CD . 27351 1 88 . 1 1 12 12 SER H H 1 8.31 0.02 . 1 . . . . . 3 SER H . 27351 1 89 . 1 1 12 12 SER HA H 1 4.16 0.02 . 1 . . . . . 3 SER HA . 27351 1 90 . 1 1 12 12 SER HB2 H 1 3.61 0.02 . 2 . . . . . 3 SER HB2 . 27351 1 91 . 1 1 12 12 SER C C 13 174.40 0.30 . 1 . . . . . 3 SER C . 27351 1 92 . 1 1 12 12 SER CA C 13 58.07 0.30 . 1 . . . . . 3 SER CA . 27351 1 93 . 1 1 12 12 SER CB C 13 63.58 0.30 . 1 . . . . . 3 SER CB . 27351 1 94 . 1 1 12 12 SER N N 15 116.39 0.20 . 1 . . . . . 3 SER N . 27351 1 95 . 1 1 13 13 GLU H H 1 8.31 0.02 . 1 . . . . . 4 GLU H . 27351 1 96 . 1 1 13 13 GLU HA H 1 4.12 0.02 . 1 . . . . . 4 GLU HA . 27351 1 97 . 1 1 13 13 GLU HB2 H 1 1.80 0.02 . 2 . . . . . 4 GLU HB2 . 27351 1 98 . 1 1 13 13 GLU HB3 H 1 1.67 0.02 . 2 . . . . . 4 GLU HB3 . 27351 1 99 . 1 1 13 13 GLU C C 13 176.12 0.30 . 1 . . . . . 4 GLU C . 27351 1 100 . 1 1 13 13 GLU CA C 13 56.09 0.30 . 1 . . . . . 4 GLU CA . 27351 1 101 . 1 1 13 13 GLU CB C 13 30.06 0.30 . 1 . . . . . 4 GLU CB . 27351 1 102 . 1 1 13 13 GLU CG C 13 36.04 0.30 . 1 . . . . . 4 GLU CG . 27351 1 103 . 1 1 13 13 GLU N N 15 122.63 0.20 . 1 . . . . . 4 GLU N . 27351 1 104 . 1 1 14 14 THR H H 1 8.17 0.02 . 1 . . . . . 5 THR H . 27351 1 105 . 1 1 14 14 THR HA H 1 4.31 0.02 . 1 . . . . . 5 THR HA . 27351 1 106 . 1 1 14 14 THR HB H 1 3.85 0.02 . 1 . . . . . 5 THR HB . 27351 1 107 . 1 1 14 14 THR CA C 13 59.79 0.30 . 1 . . . . . 5 THR CA . 27351 1 108 . 1 1 14 14 THR CB C 13 69.45 0.30 . 1 . . . . . 5 THR CB . 27351 1 109 . 1 1 14 14 THR N N 15 118.44 0.20 . 1 . . . . . 5 THR N . 27351 1 110 . 1 1 15 15 PRO HA H 1 4.16 0.02 . 1 . . . . . 6 PRO HA . 27351 1 111 . 1 1 15 15 PRO HB2 H 1 1.62 0.02 . 2 . . . . . 6 PRO HB2 . 27351 1 112 . 1 1 15 15 PRO HB3 H 1 2.05 0.02 . 2 . . . . . 6 PRO HB3 . 27351 1 113 . 1 1 15 15 PRO C C 13 176.71 0.30 . 1 . . . . . 6 PRO C . 27351 1 114 . 1 1 15 15 PRO CA C 13 63.19 0.30 . 1 . . . . . 6 PRO CA . 27351 1 115 . 1 1 15 15 PRO CB C 13 31.92 0.30 . 1 . . . . . 6 PRO CB . 27351 1 116 . 1 1 15 15 PRO CG C 13 27.22 0.30 . 1 . . . . . 6 PRO CG . 27351 1 117 . 1 1 15 15 PRO CD C 13 50.91 0.30 . 1 . . . . . 6 PRO CD . 27351 1 118 . 1 1 16 16 GLN H H 1 8.38 0.02 . 1 . . . . . 7 GLN H . 27351 1 119 . 1 1 16 16 GLN HA H 1 3.99 0.02 . 1 . . . . . 7 GLN HA . 27351 1 120 . 1 1 16 16 GLN HB2 H 1 1.83 0.02 . 2 . . . . . 7 GLN HB2 . 27351 1 121 . 1 1 16 16 GLN HB3 H 1 1.70 0.02 . 2 . . . . . 7 GLN HB3 . 27351 1 122 . 1 1 16 16 GLN C C 13 175.61 0.30 . 1 . . . . . 7 GLN C . 27351 1 123 . 1 1 16 16 GLN CA C 13 55.66 0.30 . 1 . . . . . 7 GLN CA . 27351 1 124 . 1 1 16 16 GLN CB C 13 29.22 0.30 . 1 . . . . . 7 GLN CB . 27351 1 125 . 1 1 16 16 GLN CG C 13 33.75 0.30 . 1 . . . . . 7 GLN CG . 27351 1 126 . 1 1 16 16 GLN N N 15 121.25 0.20 . 1 . . . . . 7 GLN N . 27351 1 127 . 1 1 17 17 ALA H H 1 8.21 0.02 . 1 . . . . . 8 ALA H . 27351 1 128 . 1 1 17 17 ALA HA H 1 4.03 0.02 . 1 . . . . . 8 ALA HA . 27351 1 129 . 1 1 17 17 ALA HB1 H 1 1.12 0.02 . 1 . . . . . 8 ALA HB1 . 27351 1 130 . 1 1 17 17 ALA HB2 H 1 1.12 0.02 . 1 . . . . . 8 ALA HB2 . 27351 1 131 . 1 1 17 17 ALA HB3 H 1 1.12 0.02 . 1 . . . . . 8 ALA HB3 . 27351 1 132 . 1 1 17 17 ALA C C 13 177.44 0.30 . 1 . . . . . 8 ALA C . 27351 1 133 . 1 1 17 17 ALA CA C 13 52.31 0.30 . 1 . . . . . 8 ALA CA . 27351 1 134 . 1 1 17 17 ALA CB C 13 19.04 0.30 . 1 . . . . . 8 ALA CB . 27351 1 135 . 1 1 17 17 ALA N N 15 125.41 0.20 . 1 . . . . . 8 ALA N . 27351 1 136 . 1 1 18 18 GLU H H 1 8.24 0.02 . 1 . . . . . 9 GLU H . 27351 1 137 . 1 1 18 18 GLU HA H 1 4.05 0.02 . 1 . . . . . 9 GLU HA . 27351 1 138 . 1 1 18 18 GLU HB2 H 1 1.67 0.02 . 2 . . . . . 9 GLU HB2 . 27351 1 139 . 1 1 18 18 GLU HB3 H 1 1.78 0.02 . 2 . . . . . 9 GLU HB3 . 27351 1 140 . 1 1 18 18 GLU C C 13 176.22 0.30 . 1 . . . . . 9 GLU C . 27351 1 141 . 1 1 18 18 GLU CA C 13 56.03 0.30 . 1 . . . . . 9 GLU CA . 27351 1 142 . 1 1 18 18 GLU CB C 13 30.07 0.30 . 1 . . . . . 9 GLU CB . 27351 1 143 . 1 1 18 18 GLU CG C 13 35.97 0.30 . 1 . . . . . 9 GLU CG . 27351 1 144 . 1 1 18 18 GLU N N 15 120.22 0.20 . 1 . . . . . 9 GLU N . 27351 1 145 . 1 1 19 19 VAL H H 1 8.06 0.02 . 1 . . . . . 10 VAL H . 27351 1 146 . 1 1 19 19 VAL HA H 1 3.91 0.02 . 1 . . . . . 10 VAL HA . 27351 1 147 . 1 1 19 19 VAL HB H 1 1.81 0.02 . 1 . . . . . 10 VAL HB . 27351 1 148 . 1 1 19 19 VAL C C 13 176.13 0.30 . 1 . . . . . 10 VAL C . 27351 1 149 . 1 1 19 19 VAL CA C 13 61.78 0.30 . 1 . . . . . 10 VAL CA . 27351 1 150 . 1 1 19 19 VAL CB C 13 32.63 0.30 . 1 . . . . . 10 VAL CB . 27351 1 151 . 1 1 19 19 VAL CG1 C 13 19.75 0.30 . 1 . . . . . 10 VAL CG1 . 27351 1 152 . 1 1 19 19 VAL CG2 C 13 20.71 0.30 . 1 . . . . . 10 VAL CG2 . 27351 1 153 . 1 1 19 19 VAL N N 15 121.07 0.20 . 1 . . . . . 10 VAL N . 27351 1 154 . 1 1 20 20 GLY H H 1 8.17 0.02 . 1 . . . . . 11 GLY H . 27351 1 155 . 1 1 20 20 GLY HA3 H 1 3.79 0.02 . 2 . . . . . 11 GLY HA3 . 27351 1 156 . 1 1 20 20 GLY CA C 13 44.38 0.30 . 1 . . . . . 11 GLY CA . 27351 1 157 . 1 1 20 20 GLY N N 15 112.27 0.20 . 1 . . . . . 11 GLY N . 27351 1 158 . 1 1 21 21 PRO HA H 1 4.24 0.02 . 1 . . . . . 12 PRO HA . 27351 1 159 . 1 1 21 21 PRO HB2 H 1 2.05 0.02 . 2 . . . . . 12 PRO HB2 . 27351 1 160 . 1 1 21 21 PRO HB3 H 1 1.72 0.02 . 2 . . . . . 12 PRO HB3 . 27351 1 161 . 1 1 21 21 PRO C C 13 177.50 0.30 . 1 . . . . . 12 PRO C . 27351 1 162 . 1 1 21 21 PRO CA C 13 63.25 0.30 . 1 . . . . . 12 PRO CA . 27351 1 163 . 1 1 21 21 PRO CB C 13 31.85 0.30 . 1 . . . . . 12 PRO CB . 27351 1 164 . 1 1 21 21 PRO CG C 13 26.96 0.30 . 1 . . . . . 12 PRO CG . 27351 1 165 . 1 1 21 21 PRO CD C 13 49.62 0.30 . 1 . . . . . 12 PRO CD . 27351 1 166 . 1 1 22 22 THR H H 1 8.12 0.02 . 1 . . . . . 13 THR H . 27351 1 167 . 1 1 22 22 THR HA H 1 4.11 0.02 . 1 . . . . . 13 THR HA . 27351 1 168 . 1 1 22 22 THR HB H 1 4.01 0.02 . 1 . . . . . 13 THR HB . 27351 1 169 . 1 1 22 22 THR C C 13 175.10 0.30 . 1 . . . . . 13 THR C . 27351 1 170 . 1 1 22 22 THR CA C 13 61.71 0.30 . 1 . . . . . 13 THR CA . 27351 1 171 . 1 1 22 22 THR CB C 13 69.35 0.30 . 1 . . . . . 13 THR CB . 27351 1 172 . 1 1 22 22 THR CG2 C 13 21.24 0.30 . 1 . . . . . 13 THR CG2 . 27351 1 173 . 1 1 22 22 THR N N 15 113.00 0.20 . 1 . . . . . 13 THR N . 27351 1 174 . 1 1 23 23 GLY H H 1 8.19 0.02 . 1 . . . . . 14 GLY H . 27351 1 175 . 1 1 23 23 GLY HA3 H 1 3.70 0.02 . 2 . . . . . 14 GLY HA3 . 27351 1 176 . 1 1 23 23 GLY C C 13 173.43 0.30 . 1 . . . . . 14 GLY C . 27351 1 177 . 1 1 23 23 GLY CA C 13 44.93 0.30 . 1 . . . . . 14 GLY CA . 27351 1 178 . 1 1 23 23 GLY N N 15 110.69 0.20 . 1 . . . . . 14 GLY N . 27351 1 179 . 1 1 24 24 CYS H H 1 8.02 0.02 . 1 . . . . . 15 CYS H . 27351 1 180 . 1 1 24 24 CYS HA H 1 4.53 0.02 . 1 . . . . . 15 CYS HA . 27351 1 181 . 1 1 24 24 CYS HB2 H 1 2.61 0.02 . 2 . . . . . 15 CYS HB2 . 27351 1 182 . 1 1 24 24 CYS CA C 13 56.12 0.30 . 1 . . . . . 15 CYS CA . 27351 1 183 . 1 1 24 24 CYS CB C 13 27.32 0.30 . 1 . . . . . 15 CYS CB . 27351 1 184 . 1 1 24 24 CYS N N 15 120.25 0.20 . 1 . . . . . 15 CYS N . 27351 1 185 . 1 1 25 25 PRO HA H 1 4.15 0.02 . 1 . . . . . 16 PRO HA . 27351 1 186 . 1 1 25 25 PRO HB2 H 1 1.57 0.02 . 2 . . . . . 16 PRO HB2 . 27351 1 187 . 1 1 25 25 PRO HB3 H 1 1.99 0.02 . 2 . . . . . 16 PRO HB3 . 27351 1 188 . 1 1 25 25 PRO C C 13 176.40 0.30 . 1 . . . . . 16 PRO C . 27351 1 189 . 1 1 25 25 PRO CA C 13 63.11 0.30 . 1 . . . . . 16 PRO CA . 27351 1 190 . 1 1 25 25 PRO CB C 13 31.81 0.30 . 1 . . . . . 16 PRO CB . 27351 1 191 . 1 1 25 25 PRO CG C 13 27.03 0.30 . 1 . . . . . 16 PRO CG . 27351 1 192 . 1 1 25 25 PRO CD C 13 50.58 0.30 . 1 . . . . . 16 PRO CD . 27351 1 193 . 1 1 26 26 HIS H H 1 8.30 0.02 . 1 . . . . . 17 HIS H . 27351 1 194 . 1 1 26 26 HIS HA H 1 4.37 0.02 . 1 . . . . . 17 HIS HA . 27351 1 195 . 1 1 26 26 HIS HB2 H 1 2.87 0.02 . 2 . . . . . 17 HIS HB2 . 27351 1 196 . 1 1 26 26 HIS C C 13 174.90 0.30 . 1 . . . . . 17 HIS C . 27351 1 197 . 1 1 26 26 HIS CA C 13 55.91 0.30 . 1 . . . . . 17 HIS CA . 27351 1 198 . 1 1 26 26 HIS CB C 13 30.05 0.30 . 1 . . . . . 17 HIS CB . 27351 1 199 . 1 1 26 26 HIS N N 15 119.68 0.20 . 1 . . . . . 17 HIS N . 27351 1 200 . 1 1 27 27 ARG H H 1 8.23 0.02 . 1 . . . . . 18 ARG H . 27351 1 201 . 1 1 27 27 ARG HA H 1 4.12 0.02 . 1 . . . . . 18 ARG HA . 27351 1 202 . 1 1 27 27 ARG HB2 H 1 1.49 0.02 . 2 . . . . . 18 ARG HB2 . 27351 1 203 . 1 1 27 27 ARG C C 13 175.82 0.30 . 1 . . . . . 18 ARG C . 27351 1 204 . 1 1 27 27 ARG CA C 13 55.93 0.30 . 1 . . . . . 18 ARG CA . 27351 1 205 . 1 1 27 27 ARG CB C 13 30.78 0.30 . 1 . . . . . 18 ARG CB . 27351 1 206 . 1 1 27 27 ARG CG C 13 26.79 0.30 . 1 . . . . . 18 ARG CG . 27351 1 207 . 1 1 27 27 ARG CD C 13 43.12 0.30 . 1 . . . . . 18 ARG CD . 27351 1 208 . 1 1 27 27 ARG N N 15 123.16 0.20 . 1 . . . . . 18 ARG N . 27351 1 209 . 1 1 28 28 SER H H 1 8.30 0.02 . 1 . . . . . 19 SER H . 27351 1 210 . 1 1 28 28 SER HA H 1 4.26 0.02 . 1 . . . . . 19 SER HA . 27351 1 211 . 1 1 28 28 SER HB2 H 1 3.62 0.02 . 2 . . . . . 19 SER HB2 . 27351 1 212 . 1 1 28 28 SER C C 13 174.27 0.30 . 1 . . . . . 19 SER C . 27351 1 213 . 1 1 28 28 SER CA C 13 58.01 0.30 . 1 . . . . . 19 SER CA . 27351 1 214 . 1 1 28 28 SER CB C 13 63.78 0.30 . 1 . . . . . 19 SER CB . 27351 1 215 . 1 1 28 28 SER N N 15 117.39 0.20 . 1 . . . . . 19 SER N . 27351 1 216 . 1 1 29 29 GLY H H 1 8.17 0.02 . 1 . . . . . 20 GLY H . 27351 1 217 . 1 1 29 29 GLY HA3 H 1 3.88 0.02 . 2 . . . . . 20 GLY HA3 . 27351 1 218 . 1 1 29 29 GLY CA C 13 44.60 0.30 . 1 . . . . . 20 GLY CA . 27351 1 219 . 1 1 29 29 GLY N N 15 110.43 0.20 . 1 . . . . . 20 GLY N . 27351 1 220 . 1 1 30 30 PRO HA H 1 4.15 0.02 . 1 . . . . . 21 PRO HA . 27351 1 221 . 1 1 30 30 PRO HB2 H 1 1.97 0.02 . 2 . . . . . 21 PRO HB2 . 27351 1 222 . 1 1 30 30 PRO HB3 H 1 1.57 0.02 . 2 . . . . . 21 PRO HB3 . 27351 1 223 . 1 1 30 30 PRO C C 13 176.93 0.30 . 1 . . . . . 21 PRO C . 27351 1 224 . 1 1 30 30 PRO CA C 13 63.35 0.30 . 1 . . . . . 21 PRO CA . 27351 1 225 . 1 1 30 30 PRO CB C 13 31.70 0.30 . 1 . . . . . 21 PRO CB . 27351 1 226 . 1 1 30 30 PRO CG C 13 26.81 0.30 . 1 . . . . . 21 PRO CG . 27351 1 227 . 1 1 30 30 PRO CD C 13 49.48 0.30 . 1 . . . . . 21 PRO CD . 27351 1 228 . 1 1 31 31 HIS H H 1 8.40 0.02 . 1 . . . . . 22 HIS H . 27351 1 229 . 1 1 31 31 HIS HA H 1 4.42 0.02 . 1 . . . . . 22 HIS HA . 27351 1 230 . 1 1 31 31 HIS HB2 H 1 2.94 0.02 . 2 . . . . . 22 HIS HB2 . 27351 1 231 . 1 1 31 31 HIS HB3 H 1 2.87 0.02 . 2 . . . . . 22 HIS HB3 . 27351 1 232 . 1 1 31 31 HIS C C 13 174.98 0.30 . 1 . . . . . 22 HIS C . 27351 1 233 . 1 1 31 31 HIS CA C 13 56.01 0.30 . 1 . . . . . 22 HIS CA . 27351 1 234 . 1 1 31 31 HIS CB C 13 29.94 0.30 . 1 . . . . . 22 HIS CB . 27351 1 235 . 1 1 31 31 HIS N N 15 119.19 0.20 . 1 . . . . . 22 HIS N . 27351 1 236 . 1 1 32 32 SER H H 1 8.03 0.02 . 1 . . . . . 23 SER H . 27351 1 237 . 1 1 32 32 SER HA H 1 4.14 0.02 . 1 . . . . . 23 SER HA . 27351 1 238 . 1 1 32 32 SER HB2 H 1 3.57 0.02 . 2 . . . . . 23 SER HB2 . 27351 1 239 . 1 1 32 32 SER C C 13 174.01 0.30 . 1 . . . . . 23 SER C . 27351 1 240 . 1 1 32 32 SER CA C 13 58.07 0.30 . 1 . . . . . 23 SER CA . 27351 1 241 . 1 1 32 32 SER CB C 13 63.62 0.30 . 1 . . . . . 23 SER CB . 27351 1 242 . 1 1 32 32 SER N N 15 116.98 0.20 . 1 . . . . . 23 SER N . 27351 1 243 . 1 1 33 33 ALA H H 1 8.31 0.02 . 1 . . . . . 24 ALA H . 27351 1 244 . 1 1 33 33 ALA HA H 1 4.09 0.02 . 1 . . . . . 24 ALA HA . 27351 1 245 . 1 1 33 33 ALA HB1 H 1 1.14 0.02 . 1 . . . . . 24 ALA HB1 . 27351 1 246 . 1 1 33 33 ALA HB2 H 1 1.14 0.02 . 1 . . . . . 24 ALA HB2 . 27351 1 247 . 1 1 33 33 ALA HB3 H 1 1.14 0.02 . 1 . . . . . 24 ALA HB3 . 27351 1 248 . 1 1 33 33 ALA C C 13 177.68 0.30 . 1 . . . . . 24 ALA C . 27351 1 249 . 1 1 33 33 ALA CA C 13 52.37 0.30 . 1 . . . . . 24 ALA CA . 27351 1 250 . 1 1 33 33 ALA CB C 13 18.94 0.30 . 1 . . . . . 24 ALA CB . 27351 1 251 . 1 1 33 33 ALA N N 15 126.25 0.20 . 1 . . . . . 24 ALA N . 27351 1 252 . 1 1 34 34 LYS H H 1 8.19 0.02 . 1 . . . . . 25 LYS H . 27351 1 253 . 1 1 34 34 LYS HA H 1 4.04 0.02 . 1 . . . . . 25 LYS HA . 27351 1 254 . 1 1 34 34 LYS HB2 H 1 1.61 0.02 . 2 . . . . . 25 LYS HB2 . 27351 1 255 . 1 1 34 34 LYS HB3 H 1 1.53 0.02 . 2 . . . . . 25 LYS HB3 . 27351 1 256 . 1 1 34 34 LYS C C 13 177.11 0.30 . 1 . . . . . 25 LYS C . 27351 1 257 . 1 1 34 34 LYS CA C 13 56.31 0.30 . 1 . . . . . 25 LYS CA . 27351 1 258 . 1 1 34 34 LYS CB C 13 32.64 0.30 . 1 . . . . . 25 LYS CB . 27351 1 259 . 1 1 34 34 LYS CG C 13 24.44 0.30 . 1 . . . . . 25 LYS CG . 27351 1 260 . 1 1 34 34 LYS CD C 13 28.84 0.30 . 1 . . . . . 25 LYS CD . 27351 1 261 . 1 1 34 34 LYS CE C 13 41.78 0.30 . 1 . . . . . 25 LYS CE . 27351 1 262 . 1 1 34 34 LYS N N 15 120.71 0.20 . 1 . . . . . 25 LYS N . 27351 1 263 . 1 1 35 35 GLY H H 1 8.29 0.02 . 1 . . . . . 26 GLY H . 27351 1 264 . 1 1 35 35 GLY HA3 H 1 3.72 0.02 . 2 . . . . . 26 GLY HA3 . 27351 1 265 . 1 1 35 35 GLY C C 13 173.99 0.30 . 1 . . . . . 26 GLY C . 27351 1 266 . 1 1 35 35 GLY CA C 13 44.98 0.30 . 1 . . . . . 26 GLY CA . 27351 1 267 . 1 1 35 35 GLY N N 15 110.27 0.20 . 1 . . . . . 26 GLY N . 27351 1 268 . 1 1 36 36 SER H H 1 8.04 0.02 . 1 . . . . . 27 SER H . 27351 1 269 . 1 1 36 36 SER HA H 1 4.17 0.02 . 1 . . . . . 27 SER HA . 27351 1 270 . 1 1 36 36 SER HB2 H 1 3.61 0.02 . 2 . . . . . 27 SER HB2 . 27351 1 271 . 1 1 36 36 SER C C 13 174.59 0.30 . 1 . . . . . 27 SER C . 27351 1 272 . 1 1 36 36 SER CA C 13 58.16 0.30 . 1 . . . . . 27 SER CA . 27351 1 273 . 1 1 36 36 SER CB C 13 63.53 0.30 . 1 . . . . . 27 SER CB . 27351 1 274 . 1 1 36 36 SER N N 15 115.48 0.20 . 1 . . . . . 27 SER N . 27351 1 275 . 1 1 37 37 LEU H H 1 8.21 0.02 . 1 . . . . . 28 LEU H . 27351 1 276 . 1 1 37 37 LEU HA H 1 4.11 0.02 . 1 . . . . . 28 LEU HA . 27351 1 277 . 1 1 37 37 LEU HB2 H 1 1.36 0.02 . 2 . . . . . 28 LEU HB2 . 27351 1 278 . 1 1 37 37 LEU HB3 H 1 1.40 0.02 . 2 . . . . . 28 LEU HB3 . 27351 1 279 . 1 1 37 37 LEU C C 13 177.26 0.30 . 1 . . . . . 28 LEU C . 27351 1 280 . 1 1 37 37 LEU CA C 13 55.02 0.30 . 1 . . . . . 28 LEU CA . 27351 1 281 . 1 1 37 37 LEU CB C 13 41.85 0.30 . 1 . . . . . 28 LEU CB . 27351 1 282 . 1 1 37 37 LEU CG C 13 26.62 0.30 . 1 . . . . . 28 LEU CG . 27351 1 283 . 1 1 37 37 LEU CD1 C 13 24.47 0.30 . 1 . . . . . 28 LEU CD1 . 27351 1 284 . 1 1 37 37 LEU CD2 C 13 23.36 0.30 . 1 . . . . . 28 LEU CD2 . 27351 1 285 . 1 1 37 37 LEU N N 15 123.64 0.20 . 1 . . . . . 28 LEU N . 27351 1 286 . 1 1 38 38 GLU H H 1 8.16 0.02 . 1 . . . . . 29 GLU H . 27351 1 287 . 1 1 38 38 GLU HA H 1 3.99 0.02 . 1 . . . . . 29 GLU HA . 27351 1 288 . 1 1 38 38 GLU HB2 H 1 1.77 0.02 . 2 . . . . . 29 GLU HB2 . 27351 1 289 . 1 1 38 38 GLU HB3 H 1 1.64 0.02 . 2 . . . . . 29 GLU HB3 . 27351 1 290 . 1 1 38 38 GLU C C 13 176.35 0.30 . 1 . . . . . 29 GLU C . 27351 1 291 . 1 1 38 38 GLU CA C 13 56.20 0.30 . 1 . . . . . 29 GLU CA . 27351 1 292 . 1 1 38 38 GLU CB C 13 29.89 0.30 . 1 . . . . . 29 GLU CB . 27351 1 293 . 1 1 38 38 GLU CG C 13 35.88 0.30 . 1 . . . . . 29 GLU CG . 27351 1 294 . 1 1 38 38 GLU N N 15 121.55 0.20 . 1 . . . . . 29 GLU N . 27351 1 295 . 1 1 39 39 LYS H H 1 8.24 0.02 . 1 . . . . . 30 LYS H . 27351 1 296 . 1 1 39 39 LYS HA H 1 4.04 0.02 . 1 . . . . . 30 LYS HA . 27351 1 297 . 1 1 39 39 LYS HB2 H 1 1.52 0.02 . 2 . . . . . 30 LYS HB2 . 27351 1 298 . 1 1 39 39 LYS HB3 H 1 1.62 0.02 . 2 . . . . . 30 LYS HB3 . 27351 1 299 . 1 1 39 39 LYS C C 13 176.96 0.30 . 1 . . . . . 30 LYS C . 27351 1 300 . 1 1 39 39 LYS CA C 13 56.12 0.30 . 1 . . . . . 30 LYS CA . 27351 1 301 . 1 1 39 39 LYS CB C 13 32.72 0.30 . 1 . . . . . 30 LYS CB . 27351 1 302 . 1 1 39 39 LYS CG C 13 24.42 0.30 . 1 . . . . . 30 LYS CG . 27351 1 303 . 1 1 39 39 LYS CD C 13 28.73 0.30 . 1 . . . . . 30 LYS CD . 27351 1 304 . 1 1 39 39 LYS CE C 13 41.87 0.30 . 1 . . . . . 30 LYS CE . 27351 1 305 . 1 1 39 39 LYS N N 15 122.62 0.20 . 1 . . . . . 30 LYS N . 27351 1 306 . 1 1 40 40 GLY H H 1 8.36 0.02 . 1 . . . . . 31 GLY H . 27351 1 307 . 1 1 40 40 GLY HA3 H 1 3.73 0.02 . 2 . . . . . 31 GLY HA3 . 27351 1 308 . 1 1 40 40 GLY C C 13 173.54 0.30 . 1 . . . . . 31 GLY C . 27351 1 309 . 1 1 40 40 GLY CA C 13 44.86 0.30 . 1 . . . . . 31 GLY CA . 27351 1 310 . 1 1 40 40 GLY N N 15 110.24 0.20 . 1 . . . . . 31 GLY N . 27351 1 311 . 1 1 41 41 SER H H 1 8.11 0.02 . 1 . . . . . 32 SER H . 27351 1 312 . 1 1 41 41 SER HA H 1 4.55 0.02 . 1 . . . . . 32 SER HA . 27351 1 313 . 1 1 41 41 SER HB2 H 1 3.64 0.02 . 2 . . . . . 32 SER HB2 . 27351 1 314 . 1 1 41 41 SER CA C 13 56.14 0.30 . 1 . . . . . 32 SER CA . 27351 1 315 . 1 1 41 41 SER CB C 13 63.19 0.30 . 1 . . . . . 32 SER CB . 27351 1 316 . 1 1 41 41 SER N N 15 116.93 0.20 . 1 . . . . . 32 SER N . 27351 1 317 . 1 1 42 42 PRO HA H 1 4.16 0.02 . 1 . . . . . 33 PRO HA . 27351 1 318 . 1 1 42 42 PRO HB2 H 1 2.07 0.02 . 2 . . . . . 33 PRO HB2 . 27351 1 319 . 1 1 42 42 PRO C C 13 177.06 0.30 . 1 . . . . . 33 PRO C . 27351 1 320 . 1 1 42 42 PRO CA C 13 63.30 0.30 . 1 . . . . . 33 PRO CA . 27351 1 321 . 1 1 42 42 PRO CB C 13 31.72 0.30 . 1 . . . . . 33 PRO CB . 27351 1 322 . 1 1 42 42 PRO CG C 13 27.19 0.30 . 1 . . . . . 33 PRO CG . 27351 1 323 . 1 1 42 42 PRO CD C 13 50.34 0.30 . 1 . . . . . 33 PRO CD . 27351 1 324 . 1 1 43 43 GLU H H 1 8.33 0.02 . 1 . . . . . 34 GLU H . 27351 1 325 . 1 1 43 43 GLU HA H 1 3.95 0.02 . 1 . . . . . 34 GLU HA . 27351 1 326 . 1 1 43 43 GLU HB2 H 1 1.67 0.02 . 2 . . . . . 34 GLU HB2 . 27351 1 327 . 1 1 43 43 GLU HB3 H 1 1.78 0.02 . 2 . . . . . 34 GLU HB3 . 27351 1 328 . 1 1 43 43 GLU C C 13 176.23 0.30 . 1 . . . . . 34 GLU C . 27351 1 329 . 1 1 43 43 GLU CA C 13 56.63 0.30 . 1 . . . . . 34 GLU CA . 27351 1 330 . 1 1 43 43 GLU CB C 13 29.87 0.30 . 1 . . . . . 34 GLU CB . 27351 1 331 . 1 1 43 43 GLU CG C 13 36.25 0.30 . 1 . . . . . 34 GLU CG . 27351 1 332 . 1 1 43 43 GLU N N 15 119.58 0.20 . 1 . . . . . 34 GLU N . 27351 1 333 . 1 1 44 44 ASP H H 1 8.01 0.02 . 1 . . . . . 35 ASP H . 27351 1 334 . 1 1 44 44 ASP HA H 1 4.32 0.02 . 1 . . . . . 35 ASP HA . 27351 1 335 . 1 1 44 44 ASP HB2 H 1 2.38 0.02 . 2 . . . . . 35 ASP HB2 . 27351 1 336 . 1 1 44 44 ASP HB3 H 1 2.50 0.02 . 2 . . . . . 35 ASP HB3 . 27351 1 337 . 1 1 44 44 ASP C C 13 176.16 0.30 . 1 . . . . . 35 ASP C . 27351 1 338 . 1 1 44 44 ASP CA C 13 54.23 0.30 . 1 . . . . . 35 ASP CA . 27351 1 339 . 1 1 44 44 ASP CB C 13 40.79 0.30 . 1 . . . . . 35 ASP CB . 27351 1 340 . 1 1 44 44 ASP N N 15 121.38 0.20 . 1 . . . . . 35 ASP N . 27351 1 341 . 1 1 45 45 LYS H H 1 8.06 0.02 . 1 . . . . . 36 LYS H . 27351 1 342 . 1 1 45 45 LYS HA H 1 4.03 0.02 . 1 . . . . . 36 LYS HA . 27351 1 343 . 1 1 45 45 LYS HB2 H 1 1.51 0.02 . 2 . . . . . 36 LYS HB2 . 27351 1 344 . 1 1 45 45 LYS HB3 H 1 1.63 0.02 . 2 . . . . . 36 LYS HB3 . 27351 1 345 . 1 1 45 45 LYS C C 13 176.52 0.30 . 1 . . . . . 36 LYS C . 27351 1 346 . 1 1 45 45 LYS CA C 13 56.15 0.30 . 1 . . . . . 36 LYS CA . 27351 1 347 . 1 1 45 45 LYS CB C 13 32.60 0.30 . 1 . . . . . 36 LYS CB . 27351 1 348 . 1 1 45 45 LYS CG C 13 24.34 0.30 . 1 . . . . . 36 LYS CG . 27351 1 349 . 1 1 45 45 LYS CD C 13 28.71 0.30 . 1 . . . . . 36 LYS CD . 27351 1 350 . 1 1 45 45 LYS CE C 13 41.73 0.30 . 1 . . . . . 36 LYS CE . 27351 1 351 . 1 1 45 45 LYS N N 15 121.63 0.20 . 1 . . . . . 36 LYS N . 27351 1 352 . 1 1 46 46 GLU H H 1 8.15 0.02 . 1 . . . . . 37 GLU H . 27351 1 353 . 1 1 46 46 GLU HA H 1 3.98 0.02 . 1 . . . . . 37 GLU HA . 27351 1 354 . 1 1 46 46 GLU HB2 H 1 1.68 0.02 . 2 . . . . . 37 GLU HB2 . 27351 1 355 . 1 1 46 46 GLU HB3 H 1 1.78 0.02 . 2 . . . . . 37 GLU HB3 . 27351 1 356 . 1 1 46 46 GLU C C 13 176.00 0.30 . 1 . . . . . 37 GLU C . 27351 1 357 . 1 1 46 46 GLU CA C 13 56.12 0.30 . 1 . . . . . 37 GLU CA . 27351 1 358 . 1 1 46 46 GLU CB C 13 29.84 0.30 . 1 . . . . . 37 GLU CB . 27351 1 359 . 1 1 46 46 GLU CG C 13 36.07 0.30 . 1 . . . . . 37 GLU CG . 27351 1 360 . 1 1 46 46 GLU N N 15 121.07 0.20 . 1 . . . . . 37 GLU N . 27351 1 361 . 1 1 47 47 ALA H H 1 8.06 0.02 . 1 . . . . . 38 ALA H . 27351 1 362 . 1 1 47 47 ALA HA H 1 4.04 0.02 . 1 . . . . . 38 ALA HA . 27351 1 363 . 1 1 47 47 ALA HB1 H 1 1.13 0.02 . 1 . . . . . 38 ALA HB1 . 27351 1 364 . 1 1 47 47 ALA HB2 H 1 1.13 0.02 . 1 . . . . . 38 ALA HB2 . 27351 1 365 . 1 1 47 47 ALA HB3 H 1 1.13 0.02 . 1 . . . . . 38 ALA HB3 . 27351 1 366 . 1 1 47 47 ALA C C 13 177.29 0.30 . 1 . . . . . 38 ALA C . 27351 1 367 . 1 1 47 47 ALA CA C 13 52.24 0.30 . 1 . . . . . 38 ALA CA . 27351 1 368 . 1 1 47 47 ALA CB C 13 18.85 0.30 . 1 . . . . . 38 ALA CB . 27351 1 369 . 1 1 47 47 ALA N N 15 125.34 0.20 . 1 . . . . . 38 ALA N . 27351 1 370 . 1 1 48 48 LYS H H 1 8.17 0.02 . 1 . . . . . 39 LYS H . 27351 1 371 . 1 1 48 48 LYS HA H 1 4.09 0.02 . 1 . . . . . 39 LYS HA . 27351 1 372 . 1 1 48 48 LYS HB2 H 1 1.50 0.02 . 2 . . . . . 39 LYS HB2 . 27351 1 373 . 1 1 48 48 LYS HB3 H 1 1.62 0.02 . 2 . . . . . 39 LYS HB3 . 27351 1 374 . 1 1 48 48 LYS C C 13 175.51 0.30 . 1 . . . . . 39 LYS C . 27351 1 375 . 1 1 48 48 LYS CA C 13 55.85 0.30 . 1 . . . . . 39 LYS CA . 27351 1 376 . 1 1 48 48 LYS CB C 13 33.00 0.30 . 1 . . . . . 39 LYS CB . 27351 1 377 . 1 1 48 48 LYS CG C 13 24.43 0.30 . 1 . . . . . 39 LYS CG . 27351 1 378 . 1 1 48 48 LYS CD C 13 28.78 0.30 . 1 . . . . . 39 LYS CD . 27351 1 379 . 1 1 48 48 LYS CE C 13 42.07 0.30 . 1 . . . . . 39 LYS CE . 27351 1 380 . 1 1 48 48 LYS N N 15 121.55 0.20 . 1 . . . . . 39 LYS N . 27351 1 381 . 1 1 49 49 GLU H H 1 7.86 0.02 . 1 . . . . . 40 GLU H . 27351 1 382 . 1 1 49 49 GLU HA H 1 3.85 0.02 . 1 . . . . . 40 GLU HA . 27351 1 383 . 1 1 49 49 GLU HB2 H 1 1.78 0.02 . 2 . . . . . 40 GLU HB2 . 27351 1 384 . 1 1 49 49 GLU HB3 H 1 1.64 0.02 . 2 . . . . . 40 GLU HB3 . 27351 1 385 . 1 1 49 49 GLU CA C 13 57.76 0.30 . 1 . . . . . 40 GLU CA . 27351 1 386 . 1 1 49 49 GLU CB C 13 30.71 0.30 . 1 . . . . . 40 GLU CB . 27351 1 387 . 1 1 49 49 GLU N N 15 126.91 0.20 . 1 . . . . . 40 GLU N . 27351 1 stop_ save_