data_52084 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52084 _Entry.Title ; BLM 220-300 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-08-17 _Entry.Accession_date 2023-08-17 _Entry.Last_release_date 2023-08-17 _Entry.Original_release_date 2023-08-17 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Min June' Yang . . . 0000-0001-7143-6483 52084 2 Chin-Ju Park . . . 0000-0002-7750-1554 52084 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52084 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 242 52084 '15N chemical shifts' 72 52084 '1H chemical shifts' 72 52084 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 . . 2025-09-25 . original BMRB . 52084 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52084 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.6564/JKMRS.2023.27.3.017 _Citation.Full_citation . _Citation.Title ; Backbone assignment of the intrinsically disordered N-terminal region of Bloom syndrome protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Korean Mag. Res. Soc.' _Citation.Journal_name_full 'Journal of the Korean Magnetic Resonance Society' _Citation.Journal_volume 27 _Citation.Journal_issue 3 _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 17 _Citation.Page_last 22 _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 'Min June' Yang . . . . 52084 1 2 Chin-Ju Park . . . . 52084 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52084 _Assembly.ID 1 _Assembly.Name 'BLM 220-300' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'BLM 220-300' 1 $entity_1 . . yes native no no . . . 52084 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52084 _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 ; SNALTEEQKDDSEWLSSDVI CIDDGPIAEVHINEDAQESD SLKTHLEDERDNSEKKKNLE EAELHSTEKVPCIEFDDDDY DTDF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 52084 1 2 . ASN . 52084 1 3 . ALA . 52084 1 4 . LEU . 52084 1 5 . THR . 52084 1 6 . GLU . 52084 1 7 . GLU . 52084 1 8 . GLN . 52084 1 9 . LYS . 52084 1 10 . ASP . 52084 1 11 . ASP . 52084 1 12 . SER . 52084 1 13 . GLU . 52084 1 14 . TRP . 52084 1 15 . LEU . 52084 1 16 . SER . 52084 1 17 . SER . 52084 1 18 . ASP . 52084 1 19 . VAL . 52084 1 20 . ILE . 52084 1 21 . CYS . 52084 1 22 . ILE . 52084 1 23 . ASP . 52084 1 24 . ASP . 52084 1 25 . GLY . 52084 1 26 . PRO . 52084 1 27 . ILE . 52084 1 28 . ALA . 52084 1 29 . GLU . 52084 1 30 . VAL . 52084 1 31 . HIS . 52084 1 32 . ILE . 52084 1 33 . ASN . 52084 1 34 . GLU . 52084 1 35 . ASP . 52084 1 36 . ALA . 52084 1 37 . GLN . 52084 1 38 . GLU . 52084 1 39 . SER . 52084 1 40 . ASP . 52084 1 41 . SER . 52084 1 42 . LEU . 52084 1 43 . LYS . 52084 1 44 . THR . 52084 1 45 . HIS . 52084 1 46 . LEU . 52084 1 47 . GLU . 52084 1 48 . ASP . 52084 1 49 . GLU . 52084 1 50 . ARG . 52084 1 51 . ASP . 52084 1 52 . ASN . 52084 1 53 . SER . 52084 1 54 . GLU . 52084 1 55 . LYS . 52084 1 56 . LYS . 52084 1 57 . LYS . 52084 1 58 . ASN . 52084 1 59 . LEU . 52084 1 60 . GLU . 52084 1 61 . GLU . 52084 1 62 . ALA . 52084 1 63 . GLU . 52084 1 64 . LEU . 52084 1 65 . HIS . 52084 1 66 . SER . 52084 1 67 . THR . 52084 1 68 . GLU . 52084 1 69 . LYS . 52084 1 70 . VAL . 52084 1 71 . PRO . 52084 1 72 . CYS . 52084 1 73 . ILE . 52084 1 74 . GLU . 52084 1 75 . PHE . 52084 1 76 . ASP . 52084 1 77 . ASP . 52084 1 78 . ASP . 52084 1 79 . ASP . 52084 1 80 . TYR . 52084 1 81 . ASP . 52084 1 82 . THR . 52084 1 83 . ASP . 52084 1 84 . PHE . 52084 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 52084 1 . ASN 2 2 52084 1 . ALA 3 3 52084 1 . LEU 4 4 52084 1 . THR 5 5 52084 1 . GLU 6 6 52084 1 . GLU 7 7 52084 1 . GLN 8 8 52084 1 . LYS 9 9 52084 1 . ASP 10 10 52084 1 . ASP 11 11 52084 1 . SER 12 12 52084 1 . GLU 13 13 52084 1 . TRP 14 14 52084 1 . LEU 15 15 52084 1 . SER 16 16 52084 1 . SER 17 17 52084 1 . ASP 18 18 52084 1 . VAL 19 19 52084 1 . ILE 20 20 52084 1 . CYS 21 21 52084 1 . ILE 22 22 52084 1 . ASP 23 23 52084 1 . ASP 24 24 52084 1 . GLY 25 25 52084 1 . PRO 26 26 52084 1 . ILE 27 27 52084 1 . ALA 28 28 52084 1 . GLU 29 29 52084 1 . VAL 30 30 52084 1 . HIS 31 31 52084 1 . ILE 32 32 52084 1 . ASN 33 33 52084 1 . GLU 34 34 52084 1 . ASP 35 35 52084 1 . ALA 36 36 52084 1 . GLN 37 37 52084 1 . GLU 38 38 52084 1 . SER 39 39 52084 1 . ASP 40 40 52084 1 . SER 41 41 52084 1 . LEU 42 42 52084 1 . LYS 43 43 52084 1 . THR 44 44 52084 1 . HIS 45 45 52084 1 . LEU 46 46 52084 1 . GLU 47 47 52084 1 . ASP 48 48 52084 1 . GLU 49 49 52084 1 . ARG 50 50 52084 1 . ASP 51 51 52084 1 . ASN 52 52 52084 1 . SER 53 53 52084 1 . GLU 54 54 52084 1 . LYS 55 55 52084 1 . LYS 56 56 52084 1 . LYS 57 57 52084 1 . ASN 58 58 52084 1 . LEU 59 59 52084 1 . GLU 60 60 52084 1 . GLU 61 61 52084 1 . ALA 62 62 52084 1 . GLU 63 63 52084 1 . LEU 64 64 52084 1 . HIS 65 65 52084 1 . SER 66 66 52084 1 . THR 67 67 52084 1 . GLU 68 68 52084 1 . LYS 69 69 52084 1 . VAL 70 70 52084 1 . PRO 71 71 52084 1 . CYS 72 72 52084 1 . ILE 73 73 52084 1 . GLU 74 74 52084 1 . PHE 75 75 52084 1 . ASP 76 76 52084 1 . ASP 77 77 52084 1 . ASP 78 78 52084 1 . ASP 79 79 52084 1 . TYR 80 80 52084 1 . ASP 81 81 52084 1 . THR 82 82 52084 1 . ASP 83 83 52084 1 . PHE 84 84 52084 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 52084 _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 . . . . . . . . . . . . . 52084 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 52084 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pET His 6 GST LIC' . . . 52084 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52084 _Sample.ID 1 _Sample.Name 'BLM 220-300' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BLM 220-300' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 52084 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52084 _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' 50 . mM 52084 1 pH 6.5 . pH 52084 1 pressure 1 . atm 52084 1 temperature 298 . K 52084 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52084 _Software.ID 1 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52084 1 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 52084 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52084 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52084 1 2 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52084 1 3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52084 1 4 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52084 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52084 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52084 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Referencing _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 . . . . . 52084 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52084 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52084 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 52084 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'BLM 220-300' _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 2 '3D HN(CA)CO' . . . 52084 1 3 '3D HNCO' . . . 52084 1 4 '3D HN(CO)CACB' . . . 52084 1 5 '3D HNCACB' . . . 52084 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 . . 52084 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 2 2 ASN C C 13 174.619 0.001 . . . . . . . 2 ASN C . 52084 1 2 . 1 . 1 2 2 ASN CA C 13 53.079 0.010 . . . . . . . 2 ASN CA . 52084 1 3 . 1 . 1 2 2 ASN CB C 13 38.846 0.022 . . . . . . . 2 ASN CB . 52084 1 4 . 1 . 1 3 3 ALA H H 1 8.360 0.002 . . . . . . . 3 ALA H . 52084 1 5 . 1 . 1 3 3 ALA C C 13 177.561 0.001 . . . . . . . 3 ALA C . 52084 1 6 . 1 . 1 3 3 ALA CA C 13 52.535 0.002 . . . . . . . 3 ALA CA . 52084 1 7 . 1 . 1 3 3 ALA CB C 13 19.110 0.019 . . . . . . . 3 ALA CB . 52084 1 8 . 1 . 1 3 3 ALA N N 15 124.360 0.007 . . . . . . . 3 ALA N . 52084 1 9 . 1 . 1 4 4 LEU H H 1 8.261 0.001 . . . . . . . 4 LEU H . 52084 1 10 . 1 . 1 4 4 LEU C C 13 177.673 0.000 . . . . . . . 4 LEU C . 52084 1 11 . 1 . 1 4 4 LEU CA C 13 55.288 0.001 . . . . . . . 4 LEU CA . 52084 1 12 . 1 . 1 4 4 LEU CB C 13 42.111 0.018 . . . . . . . 4 LEU CB . 52084 1 13 . 1 . 1 4 4 LEU N N 15 120.925 0.017 . . . . . . . 4 LEU N . 52084 1 14 . 1 . 1 5 5 THR H H 1 8.001 0.002 . . . . . . . 5 THR H . 52084 1 15 . 1 . 1 5 5 THR C C 13 174.600 0.002 . . . . . . . 5 THR C . 52084 1 16 . 1 . 1 5 5 THR CA C 13 61.541 0.024 . . . . . . . 5 THR CA . 52084 1 17 . 1 . 1 5 5 THR CB C 13 69.712 0.014 . . . . . . . 5 THR CB . 52084 1 18 . 1 . 1 5 5 THR N N 15 113.654 0.006 . . . . . . . 5 THR N . 52084 1 19 . 1 . 1 6 6 GLU H H 1 8.359 0.002 . . . . . . . 6 GLU H . 52084 1 20 . 1 . 1 6 6 GLU C C 13 176.421 0.002 . . . . . . . 6 GLU C . 52084 1 21 . 1 . 1 6 6 GLU CA C 13 56.638 0.003 . . . . . . . 6 GLU CA . 52084 1 22 . 1 . 1 6 6 GLU CB C 13 30.149 0.026 . . . . . . . 6 GLU CB . 52084 1 23 . 1 . 1 6 6 GLU N N 15 122.477 0.006 . . . . . . . 6 GLU N . 52084 1 24 . 1 . 1 7 7 GLU H H 1 8.361 0.001 . . . . . . . 7 GLU H . 52084 1 25 . 1 . 1 7 7 GLU C C 13 176.293 0.004 . . . . . . . 7 GLU C . 52084 1 26 . 1 . 1 7 7 GLU CA C 13 56.620 0.024 . . . . . . . 7 GLU CA . 52084 1 27 . 1 . 1 7 7 GLU CB C 13 30.184 0.011 . . . . . . . 7 GLU CB . 52084 1 28 . 1 . 1 7 7 GLU N N 15 121.434 0.012 . . . . . . . 7 GLU N . 52084 1 29 . 1 . 1 8 8 GLN H H 1 8.325 0.001 . . . . . . . 8 GLN H . 52084 1 30 . 1 . 1 8 8 GLN C C 13 175.658 0.002 . . . . . . . 8 GLN C . 52084 1 31 . 1 . 1 8 8 GLN CA C 13 55.594 0.006 . . . . . . . 8 GLN CA . 52084 1 32 . 1 . 1 8 8 GLN CB C 13 29.180 0.012 . . . . . . . 8 GLN CB . 52084 1 33 . 1 . 1 8 8 GLN N N 15 121.692 0.011 . . . . . . . 8 GLN N . 52084 1 34 . 1 . 1 9 9 LYS H H 1 8.298 0.001 . . . . . . . 9 LYS H . 52084 1 35 . 1 . 1 9 9 LYS C C 13 176.082 0.007 . . . . . . . 9 LYS C . 52084 1 36 . 1 . 1 9 9 LYS CA C 13 55.918 0.022 . . . . . . . 9 LYS CA . 52084 1 37 . 1 . 1 9 9 LYS CB C 13 33.211 0.010 . . . . . . . 9 LYS CB . 52084 1 38 . 1 . 1 9 9 LYS N N 15 123.140 0.006 . . . . . . . 9 LYS N . 52084 1 39 . 1 . 1 10 10 ASP H H 1 8.411 0.004 . . . . . . . 10 ASP H . 52084 1 40 . 1 . 1 10 10 ASP C C 13 176.048 0.014 . . . . . . . 10 ASP C . 52084 1 41 . 1 . 1 10 10 ASP CA C 13 54.142 0.001 . . . . . . . 10 ASP CA . 52084 1 42 . 1 . 1 10 10 ASP CB C 13 41.234 0.003 . . . . . . . 10 ASP CB . 52084 1 43 . 1 . 1 10 10 ASP N N 15 121.931 0.003 . . . . . . . 10 ASP N . 52084 1 44 . 1 . 1 11 11 ASP H H 1 8.328 0.004 . . . . . . . 11 ASP H . 52084 1 45 . 1 . 1 11 11 ASP C C 13 176.627 0.001 . . . . . . . 11 ASP C . 52084 1 46 . 1 . 1 11 11 ASP CA C 13 54.321 0.018 . . . . . . . 11 ASP CA . 52084 1 47 . 1 . 1 11 11 ASP CB C 13 40.870 0.018 . . . . . . . 11 ASP CB . 52084 1 48 . 1 . 1 11 11 ASP N N 15 121.540 0.028 . . . . . . . 11 ASP N . 52084 1 49 . 1 . 1 12 12 SER H H 1 8.291 0.001 . . . . . . . 12 SER H . 52084 1 50 . 1 . 1 12 12 SER C C 13 174.970 0.004 . . . . . . . 12 SER C . 52084 1 51 . 1 . 1 12 12 SER CA C 13 59.174 0.004 . . . . . . . 12 SER CA . 52084 1 52 . 1 . 1 12 12 SER CB C 13 63.576 0.006 . . . . . . . 12 SER CB . 52084 1 53 . 1 . 1 12 12 SER N N 15 115.900 0.006 . . . . . . . 12 SER N . 52084 1 54 . 1 . 1 13 13 GLU H H 1 8.341 0.004 . . . . . . . 13 GLU H . 52084 1 55 . 1 . 1 13 13 GLU C C 13 176.313 0.001 . . . . . . . 13 GLU C . 52084 1 56 . 1 . 1 13 13 GLU CA C 13 56.913 0.010 . . . . . . . 13 GLU CA . 52084 1 57 . 1 . 1 13 13 GLU CB C 13 29.832 0.014 . . . . . . . 13 GLU CB . 52084 1 58 . 1 . 1 13 13 GLU N N 15 122.311 0.009 . . . . . . . 13 GLU N . 52084 1 59 . 1 . 1 14 14 TRP H H 1 7.988 0.001 . . . . . . . 14 TRP H . 52084 1 60 . 1 . 1 14 14 TRP C C 13 175.992 0.005 . . . . . . . 14 TRP C . 52084 1 61 . 1 . 1 14 14 TRP CA C 13 57.094 0.017 . . . . . . . 14 TRP CA . 52084 1 62 . 1 . 1 14 14 TRP CB C 13 29.173 0.008 . . . . . . . 14 TRP CB . 52084 1 63 . 1 . 1 14 14 TRP N N 15 121.152 0.006 . . . . . . . 14 TRP N . 52084 1 64 . 1 . 1 15 15 LEU H H 1 7.852 0.001 . . . . . . . 15 LEU H . 52084 1 65 . 1 . 1 15 15 LEU C C 13 176.990 0.004 . . . . . . . 15 LEU C . 52084 1 66 . 1 . 1 15 15 LEU CA C 13 54.857 0.014 . . . . . . . 15 LEU CA . 52084 1 67 . 1 . 1 15 15 LEU CB C 13 42.442 0.005 . . . . . . . 15 LEU CB . 52084 1 68 . 1 . 1 15 15 LEU N N 15 123.707 0.004 . . . . . . . 15 LEU N . 52084 1 69 . 1 . 1 16 16 SER H H 1 8.073 0.001 . . . . . . . 16 SER H . 52084 1 70 . 1 . 1 16 16 SER C C 13 174.657 0.002 . . . . . . . 16 SER C . 52084 1 71 . 1 . 1 16 16 SER CA C 13 58.156 0.092 . . . . . . . 16 SER CA . 52084 1 72 . 1 . 1 16 16 SER CB C 13 63.704 0.024 . . . . . . . 16 SER CB . 52084 1 73 . 1 . 1 16 16 SER N N 15 116.285 0.005 . . . . . . . 16 SER N . 52084 1 74 . 1 . 1 17 17 SER H H 1 8.236 0.001 . . . . . . . 17 SER H . 52084 1 75 . 1 . 1 17 17 SER C C 13 174.172 0.003 . . . . . . . 17 SER C . 52084 1 76 . 1 . 1 17 17 SER CA C 13 58.323 0.004 . . . . . . . 17 SER CA . 52084 1 77 . 1 . 1 17 17 SER CB C 13 63.766 0.011 . . . . . . . 17 SER CB . 52084 1 78 . 1 . 1 17 17 SER N N 15 117.431 0.003 . . . . . . . 17 SER N . 52084 1 79 . 1 . 1 18 18 ASP H H 1 8.313 0.001 . . . . . . . 18 ASP H . 52084 1 80 . 1 . 1 18 18 ASP C C 13 175.948 0.004 . . . . . . . 18 ASP C . 52084 1 81 . 1 . 1 18 18 ASP CA C 13 54.382 0.001 . . . . . . . 18 ASP CA . 52084 1 82 . 1 . 1 18 18 ASP CB C 13 40.967 0.009 . . . . . . . 18 ASP CB . 52084 1 83 . 1 . 1 18 18 ASP N N 15 122.178 0.007 . . . . . . . 18 ASP N . 52084 1 84 . 1 . 1 19 19 VAL H H 1 7.948 0.001 . . . . . . . 19 VAL H . 52084 1 85 . 1 . 1 19 19 VAL C C 13 175.865 0.003 . . . . . . . 19 VAL C . 52084 1 86 . 1 . 1 19 19 VAL CA C 13 62.179 0.018 . . . . . . . 19 VAL CA . 52084 1 87 . 1 . 1 19 19 VAL CB C 13 32.568 0.016 . . . . . . . 19 VAL CB . 52084 1 88 . 1 . 1 19 19 VAL N N 15 119.654 0.006 . . . . . . . 19 VAL N . 52084 1 89 . 1 . 1 20 20 ILE H H 1 8.138 0.001 . . . . . . . 20 ILE H . 52084 1 90 . 1 . 1 20 20 ILE C C 13 175.794 0.003 . . . . . . . 20 ILE C . 52084 1 91 . 1 . 1 20 20 ILE CA C 13 60.768 0.011 . . . . . . . 20 ILE CA . 52084 1 92 . 1 . 1 20 20 ILE CB C 13 38.566 0.010 . . . . . . . 20 ILE CB . 52084 1 93 . 1 . 1 20 20 ILE N N 15 124.717 0.006 . . . . . . . 20 ILE N . 52084 1 94 . 1 . 1 21 21 CYS H H 1 8.475 0.001 . . . . . . . 21 CYS H . 52084 1 95 . 1 . 1 21 21 CYS C C 13 174.359 0.002 . . . . . . . 21 CYS C . 52084 1 96 . 1 . 1 21 21 CYS CA C 13 58.062 0.005 . . . . . . . 21 CYS CA . 52084 1 97 . 1 . 1 21 21 CYS CB C 13 27.762 0.001 . . . . . . . 21 CYS CB . 52084 1 98 . 1 . 1 21 21 CYS N N 15 124.687 0.010 . . . . . . . 21 CYS N . 52084 1 99 . 1 . 1 22 22 ILE H H 1 8.332 0.001 . . . . . . . 22 ILE H . 52084 1 100 . 1 . 1 22 22 ILE C C 13 175.651 0.001 . . . . . . . 22 ILE C . 52084 1 101 . 1 . 1 22 22 ILE CA C 13 61.016 0.013 . . . . . . . 22 ILE CA . 52084 1 102 . 1 . 1 22 22 ILE CB C 13 38.774 0.012 . . . . . . . 22 ILE CB . 52084 1 103 . 1 . 1 22 22 ILE N N 15 124.177 0.005 . . . . . . . 22 ILE N . 52084 1 104 . 1 . 1 23 23 ASP H H 1 8.304 0.001 . . . . . . . 23 ASP H . 52084 1 105 . 1 . 1 23 23 ASP C C 13 175.625 0.002 . . . . . . . 23 ASP C . 52084 1 106 . 1 . 1 23 23 ASP CA C 13 54.177 0.006 . . . . . . . 23 ASP CA . 52084 1 107 . 1 . 1 23 23 ASP CB C 13 41.267 0.013 . . . . . . . 23 ASP CB . 52084 1 108 . 1 . 1 23 23 ASP N N 15 124.347 0.013 . . . . . . . 23 ASP N . 52084 1 109 . 1 . 1 24 24 ASP H H 1 8.273 0.002 . . . . . . . 24 ASP H . 52084 1 110 . 1 . 1 24 24 ASP C C 13 176.364 0.002 . . . . . . . 24 ASP C . 52084 1 111 . 1 . 1 24 24 ASP CA C 13 54.107 0.019 . . . . . . . 24 ASP CA . 52084 1 112 . 1 . 1 24 24 ASP CB C 13 41.142 0.021 . . . . . . . 24 ASP CB . 52084 1 113 . 1 . 1 24 24 ASP N N 15 121.436 0.003 . . . . . . . 24 ASP N . 52084 1 114 . 1 . 1 25 25 GLY H H 1 8.176 0.001 . . . . . . . 25 GLY H . 52084 1 115 . 1 . 1 25 25 GLY C C 13 178.813 0.000 . . . . . . . 25 GLY C . 52084 1 116 . 1 . 1 25 25 GLY CA C 13 44.650 0.000 . . . . . . . 25 GLY CA . 52084 1 117 . 1 . 1 25 25 GLY N N 15 108.947 0.008 . . . . . . . 25 GLY N . 52084 1 118 . 1 . 1 26 26 PRO C C 13 177.168 0.005 . . . . . . . 26 PRO C . 52084 1 119 . 1 . 1 26 26 PRO CA C 13 62.927 0.017 . . . . . . . 26 PRO CA . 52084 1 120 . 1 . 1 26 26 PRO CB C 13 31.880 0.015 . . . . . . . 26 PRO CB . 52084 1 121 . 1 . 1 27 27 ILE H H 1 8.179 0.002 . . . . . . . 27 ILE H . 52084 1 122 . 1 . 1 27 27 ILE C C 13 176.007 0.003 . . . . . . . 27 ILE C . 52084 1 123 . 1 . 1 27 27 ILE CA C 13 60.916 0.009 . . . . . . . 27 ILE CA . 52084 1 124 . 1 . 1 27 27 ILE CB C 13 38.578 0.003 . . . . . . . 27 ILE CB . 52084 1 125 . 1 . 1 27 27 ILE N N 15 120.915 0.016 . . . . . . . 27 ILE N . 52084 1 126 . 1 . 1 28 28 ALA H H 1 8.272 0.001 . . . . . . . 28 ALA H . 52084 1 127 . 1 . 1 28 28 ALA C C 13 176.089 0.000 . . . . . . . 28 ALA C . 52084 1 128 . 1 . 1 28 28 ALA CA C 13 52.135 0.000 . . . . . . . 28 ALA CA . 52084 1 129 . 1 . 1 28 28 ALA CB C 13 19.229 0.000 . . . . . . . 28 ALA CB . 52084 1 130 . 1 . 1 28 28 ALA N N 15 128.079 0.008 . . . . . . . 28 ALA N . 52084 1 131 . 1 . 1 29 29 GLU C C 13 176.076 0.005 . . . . . . . 29 GLU C . 52084 1 132 . 1 . 1 29 29 GLU CA C 13 56.209 0.015 . . . . . . . 29 GLU CA . 52084 1 133 . 1 . 1 29 29 GLU CB C 13 30.370 0.015 . . . . . . . 29 GLU CB . 52084 1 134 . 1 . 1 30 30 VAL H H 1 8.106 0.002 . . . . . . . 30 VAL H . 52084 1 135 . 1 . 1 30 30 VAL C C 13 175.640 0.002 . . . . . . . 30 VAL C . 52084 1 136 . 1 . 1 30 30 VAL CA C 13 62.014 0.014 . . . . . . . 30 VAL CA . 52084 1 137 . 1 . 1 30 30 VAL CB C 13 32.752 0.008 . . . . . . . 30 VAL CB . 52084 1 138 . 1 . 1 30 30 VAL N N 15 121.561 0.012 . . . . . . . 30 VAL N . 52084 1 139 . 1 . 1 31 31 HIS H H 1 8.603 0.001 . . . . . . . 31 HIS H . 52084 1 140 . 1 . 1 31 31 HIS C C 13 174.286 0.002 . . . . . . . 31 HIS C . 52084 1 141 . 1 . 1 31 31 HIS CA C 13 54.925 0.004 . . . . . . . 31 HIS CA . 52084 1 142 . 1 . 1 31 31 HIS CB C 13 29.410 0.009 . . . . . . . 31 HIS CB . 52084 1 143 . 1 . 1 31 31 HIS N N 15 123.668 0.009 . . . . . . . 31 HIS N . 52084 1 144 . 1 . 1 32 32 ILE H H 1 8.248 0.001 . . . . . . . 32 ILE H . 52084 1 145 . 1 . 1 32 32 ILE C C 13 175.587 0.002 . . . . . . . 32 ILE C . 52084 1 146 . 1 . 1 32 32 ILE CA C 13 60.853 0.006 . . . . . . . 32 ILE CA . 52084 1 147 . 1 . 1 32 32 ILE CB C 13 38.755 0.009 . . . . . . . 32 ILE CB . 52084 1 148 . 1 . 1 32 32 ILE N N 15 123.139 0.005 . . . . . . . 32 ILE N . 52084 1 149 . 1 . 1 33 33 ASN H H 1 8.557 0.001 . . . . . . . 33 ASN H . 52084 1 150 . 1 . 1 33 33 ASN C C 13 175.175 0.004 . . . . . . . 33 ASN C . 52084 1 151 . 1 . 1 33 33 ASN CA C 13 53.117 0.006 . . . . . . . 33 ASN CA . 52084 1 152 . 1 . 1 33 33 ASN CB C 13 38.772 0.014 . . . . . . . 33 ASN CB . 52084 1 153 . 1 . 1 33 33 ASN N N 15 122.829 0.008 . . . . . . . 33 ASN N . 52084 1 154 . 1 . 1 34 34 GLU H H 1 8.509 0.001 . . . . . . . 34 GLU H . 52084 1 155 . 1 . 1 34 34 GLU C C 13 176.181 0.004 . . . . . . . 34 GLU C . 52084 1 156 . 1 . 1 34 34 GLU CA C 13 56.787 0.005 . . . . . . . 34 GLU CA . 52084 1 157 . 1 . 1 34 34 GLU CB C 13 30.109 0.009 . . . . . . . 34 GLU CB . 52084 1 158 . 1 . 1 34 34 GLU N N 15 122.174 0.007 . . . . . . . 34 GLU N . 52084 1 159 . 1 . 1 35 35 ASP H H 1 8.345 0.001 . . . . . . . 35 ASP H . 52084 1 160 . 1 . 1 35 35 ASP C C 13 176.080 0.004 . . . . . . . 35 ASP C . 52084 1 161 . 1 . 1 35 35 ASP CA C 13 54.313 0.004 . . . . . . . 35 ASP CA . 52084 1 162 . 1 . 1 35 35 ASP CB C 13 40.973 0.010 . . . . . . . 35 ASP CB . 52084 1 163 . 1 . 1 35 35 ASP N N 15 121.042 0.010 . . . . . . . 35 ASP N . 52084 1 164 . 1 . 1 36 36 ALA H H 1 8.139 0.001 . . . . . . . 36 ALA H . 52084 1 165 . 1 . 1 36 36 ALA C C 13 177.698 0.001 . . . . . . . 36 ALA C . 52084 1 166 . 1 . 1 36 36 ALA CA C 13 52.492 0.008 . . . . . . . 36 ALA CA . 52084 1 167 . 1 . 1 36 36 ALA CB C 13 18.989 0.000 . . . . . . . 36 ALA CB . 52084 1 168 . 1 . 1 36 36 ALA N N 15 124.268 0.004 . . . . . . . 36 ALA N . 52084 1 169 . 1 . 1 37 37 GLN H H 1 8.308 0.001 . . . . . . . 37 GLN H . 52084 1 170 . 1 . 1 37 37 GLN C C 13 176.296 0.003 . . . . . . . 37 GLN C . 52084 1 171 . 1 . 1 37 37 GLN CA C 13 55.820 0.015 . . . . . . . 37 GLN CA . 52084 1 172 . 1 . 1 37 37 GLN CB C 13 29.293 0.019 . . . . . . . 37 GLN CB . 52084 1 173 . 1 . 1 37 37 GLN N N 15 119.188 0.006 . . . . . . . 37 GLN N . 52084 1 174 . 1 . 1 38 38 GLU H H 1 8.441 0.002 . . . . . . . 38 GLU H . 52084 1 175 . 1 . 1 38 38 GLU C C 13 176.772 0.002 . . . . . . . 38 GLU C . 52084 1 176 . 1 . 1 38 38 GLU CA C 13 56.689 0.003 . . . . . . . 38 GLU CA . 52084 1 177 . 1 . 1 38 38 GLU CB C 13 30.000 0.016 . . . . . . . 38 GLU CB . 52084 1 178 . 1 . 1 38 38 GLU N N 15 121.949 0.007 . . . . . . . 38 GLU N . 52084 1 179 . 1 . 1 39 39 SER H H 1 8.335 0.002 . . . . . . . 39 SER H . 52084 1 180 . 1 . 1 39 39 SER C C 13 174.775 0.003 . . . . . . . 39 SER C . 52084 1 181 . 1 . 1 39 39 SER CA C 13 58.595 0.010 . . . . . . . 39 SER CA . 52084 1 182 . 1 . 1 39 39 SER CB C 13 63.730 0.012 . . . . . . . 39 SER CB . 52084 1 183 . 1 . 1 39 39 SER N N 15 116.456 0.007 . . . . . . . 39 SER N . 52084 1 184 . 1 . 1 40 40 ASP H H 1 8.424 0.001 . . . . . . . 40 ASP H . 52084 1 185 . 1 . 1 40 40 ASP C C 13 176.845 0.003 . . . . . . . 40 ASP C . 52084 1 186 . 1 . 1 40 40 ASP CA C 13 54.767 0.006 . . . . . . . 40 ASP CA . 52084 1 187 . 1 . 1 40 40 ASP CB C 13 40.927 0.007 . . . . . . . 40 ASP CB . 52084 1 188 . 1 . 1 40 40 ASP N N 15 122.729 0.012 . . . . . . . 40 ASP N . 52084 1 189 . 1 . 1 41 41 SER H H 1 8.221 0.001 . . . . . . . 41 SER H . 52084 1 190 . 1 . 1 41 41 SER C C 13 174.881 0.005 . . . . . . . 41 SER C . 52084 1 191 . 1 . 1 41 41 SER CA C 13 59.039 0.008 . . . . . . . 41 SER CA . 52084 1 192 . 1 . 1 41 41 SER CB C 13 63.521 0.010 . . . . . . . 41 SER CB . 52084 1 193 . 1 . 1 41 41 SER N N 15 115.900 0.006 . . . . . . . 41 SER N . 52084 1 194 . 1 . 1 42 42 LEU H H 1 8.102 0.001 . . . . . . . 42 LEU H . 52084 1 195 . 1 . 1 42 42 LEU C C 13 177.563 0.000 . . . . . . . 42 LEU C . 52084 1 196 . 1 . 1 42 42 LEU CA C 13 55.490 0.008 . . . . . . . 42 LEU CA . 52084 1 197 . 1 . 1 42 42 LEU CB C 13 41.890 0.011 . . . . . . . 42 LEU CB . 52084 1 198 . 1 . 1 42 42 LEU N N 15 122.979 0.004 . . . . . . . 42 LEU N . 52084 1 199 . 1 . 1 43 43 LYS H H 1 8.078 0.001 . . . . . . . 43 LYS H . 52084 1 200 . 1 . 1 43 43 LYS C C 13 176.794 0.002 . . . . . . . 43 LYS C . 52084 1 201 . 1 . 1 43 43 LYS CA C 13 56.374 0.004 . . . . . . . 43 LYS CA . 52084 1 202 . 1 . 1 43 43 LYS CB C 13 32.679 0.011 . . . . . . . 43 LYS CB . 52084 1 203 . 1 . 1 43 43 LYS N N 15 121.038 0.008 . . . . . . . 43 LYS N . 52084 1 204 . 1 . 1 44 44 THR H H 1 8.015 0.001 . . . . . . . 44 THR H . 52084 1 205 . 1 . 1 44 44 THR C C 13 174.355 0.000 . . . . . . . 44 THR C . 52084 1 206 . 1 . 1 44 44 THR CA C 13 61.975 0.000 . . . . . . . 44 THR CA . 52084 1 207 . 1 . 1 44 44 THR CB C 13 69.647 0.000 . . . . . . . 44 THR CB . 52084 1 208 . 1 . 1 44 44 THR N N 15 114.159 0.003 . . . . . . . 44 THR N . 52084 1 209 . 1 . 1 45 45 HIS C C 13 174.568 0.001 . . . . . . . 45 HIS C . 52084 1 210 . 1 . 1 45 45 HIS CA C 13 55.596 0.000 . . . . . . . 45 HIS CA . 52084 1 211 . 1 . 1 45 45 HIS CB C 13 29.246 0.015 . . . . . . . 45 HIS CB . 52084 1 212 . 1 . 1 46 46 LEU H H 1 8.269 0.001 . . . . . . . 46 LEU H . 52084 1 213 . 1 . 1 46 46 LEU C C 13 177.474 0.000 . . . . . . . 46 LEU C . 52084 1 214 . 1 . 1 46 46 LEU CA C 13 55.420 0.000 . . . . . . . 46 LEU CA . 52084 1 215 . 1 . 1 46 46 LEU CB C 13 42.213 0.000 . . . . . . . 46 LEU CB . 52084 1 216 . 1 . 1 46 46 LEU N N 15 123.788 0.004 . . . . . . . 46 LEU N . 52084 1 217 . 1 . 1 49 49 GLU C C 13 176.839 0.001 . . . . . . . 49 GLU C . 52084 1 218 . 1 . 1 49 49 GLU CA C 13 56.919 0.033 . . . . . . . 49 GLU CA . 52084 1 219 . 1 . 1 49 49 GLU CB C 13 29.854 0.000 . . . . . . . 49 GLU CB . 52084 1 220 . 1 . 1 50 50 ARG H H 1 8.256 0.004 . . . . . . . 50 ARG H . 52084 1 221 . 1 . 1 50 50 ARG C C 13 176.373 0.002 . . . . . . . 50 ARG C . 52084 1 222 . 1 . 1 50 50 ARG CA C 13 56.524 0.013 . . . . . . . 50 ARG CA . 52084 1 223 . 1 . 1 50 50 ARG CB C 13 30.567 0.020 . . . . . . . 50 ARG CB . 52084 1 224 . 1 . 1 50 50 ARG N N 15 121.227 0.038 . . . . . . . 50 ARG N . 52084 1 225 . 1 . 1 51 51 ASP H H 1 8.317 0.002 . . . . . . . 51 ASP H . 52084 1 226 . 1 . 1 51 51 ASP C C 13 176.323 0.002 . . . . . . . 51 ASP C . 52084 1 227 . 1 . 1 51 51 ASP CA C 13 54.462 0.011 . . . . . . . 51 ASP CA . 52084 1 228 . 1 . 1 51 51 ASP CB C 13 41.032 0.012 . . . . . . . 51 ASP CB . 52084 1 229 . 1 . 1 51 51 ASP N N 15 120.508 0.007 . . . . . . . 51 ASP N . 52084 1 230 . 1 . 1 52 52 ASN H H 1 8.356 0.002 . . . . . . . 52 ASN H . 52084 1 231 . 1 . 1 52 52 ASN C C 13 175.939 0.004 . . . . . . . 52 ASN C . 52084 1 232 . 1 . 1 52 52 ASN CA C 13 53.427 0.004 . . . . . . . 52 ASN CA . 52084 1 233 . 1 . 1 52 52 ASN CB C 13 38.664 0.013 . . . . . . . 52 ASN CB . 52084 1 234 . 1 . 1 52 52 ASN N N 15 120.036 0.004 . . . . . . . 52 ASN N . 52084 1 235 . 1 . 1 53 53 SER H H 1 8.367 0.001 . . . . . . . 53 SER H . 52084 1 236 . 1 . 1 53 53 SER C C 13 175.131 0.000 . . . . . . . 53 SER C . 52084 1 237 . 1 . 1 53 53 SER CA C 13 59.606 0.000 . . . . . . . 53 SER CA . 52084 1 238 . 1 . 1 53 53 SER CB C 13 63.540 0.000 . . . . . . . 53 SER CB . 52084 1 239 . 1 . 1 53 53 SER N N 15 116.427 0.008 . . . . . . . 53 SER N . 52084 1 240 . 1 . 1 54 54 GLU C C 13 176.862 0.000 . . . . . . . 54 GLU C . 52084 1 241 . 1 . 1 54 54 GLU CA C 13 57.055 0.012 . . . . . . . 54 GLU CA . 52084 1 242 . 1 . 1 54 54 GLU CB C 13 29.752 0.017 . . . . . . . 54 GLU CB . 52084 1 243 . 1 . 1 55 55 LYS H H 1 8.106 0.002 . . . . . . . 55 LYS H . 52084 1 244 . 1 . 1 55 55 LYS C C 13 176.884 0.002 . . . . . . . 55 LYS C . 52084 1 245 . 1 . 1 55 55 LYS CA C 13 56.583 0.001 . . . . . . . 55 LYS CA . 52084 1 246 . 1 . 1 55 55 LYS CB C 13 32.530 0.012 . . . . . . . 55 LYS CB . 52084 1 247 . 1 . 1 55 55 LYS N N 15 121.396 0.007 . . . . . . . 55 LYS N . 52084 1 248 . 1 . 1 56 56 LYS H H 1 8.141 0.001 . . . . . . . 56 LYS H . 52084 1 249 . 1 . 1 56 56 LYS C C 13 176.741 0.001 . . . . . . . 56 LYS C . 52084 1 250 . 1 . 1 56 56 LYS CA C 13 56.526 0.005 . . . . . . . 56 LYS CA . 52084 1 251 . 1 . 1 56 56 LYS CB C 13 32.722 0.027 . . . . . . . 56 LYS CB . 52084 1 252 . 1 . 1 56 56 LYS N N 15 121.630 0.006 . . . . . . . 56 LYS N . 52084 1 253 . 1 . 1 57 57 LYS H H 1 8.198 0.001 . . . . . . . 57 LYS H . 52084 1 254 . 1 . 1 57 57 LYS C C 13 176.439 0.001 . . . . . . . 57 LYS C . 52084 1 255 . 1 . 1 57 57 LYS CA C 13 56.546 0.007 . . . . . . . 57 LYS CA . 52084 1 256 . 1 . 1 57 57 LYS CB C 13 32.881 0.038 . . . . . . . 57 LYS CB . 52084 1 257 . 1 . 1 57 57 LYS N N 15 121.954 0.003 . . . . . . . 57 LYS N . 52084 1 258 . 1 . 1 58 58 ASN H H 1 8.402 0.001 . . . . . . . 58 ASN H . 52084 1 259 . 1 . 1 58 58 ASN C C 13 175.432 0.002 . . . . . . . 58 ASN C . 52084 1 260 . 1 . 1 58 58 ASN CA C 13 53.352 0.011 . . . . . . . 58 ASN CA . 52084 1 261 . 1 . 1 58 58 ASN CB C 13 38.553 0.010 . . . . . . . 58 ASN CB . 52084 1 262 . 1 . 1 58 58 ASN N N 15 119.531 0.009 . . . . . . . 58 ASN N . 52084 1 263 . 1 . 1 59 59 LEU H H 1 8.214 0.001 . . . . . . . 59 LEU H . 52084 1 264 . 1 . 1 59 59 LEU C C 13 177.620 0.000 . . . . . . . 59 LEU C . 52084 1 265 . 1 . 1 59 59 LEU CA C 13 55.660 0.004 . . . . . . . 59 LEU CA . 52084 1 266 . 1 . 1 59 59 LEU CB C 13 42.069 0.012 . . . . . . . 59 LEU CB . 52084 1 267 . 1 . 1 59 59 LEU N N 15 122.597 0.003 . . . . . . . 59 LEU N . 52084 1 268 . 1 . 1 60 60 GLU H H 1 8.378 0.002 . . . . . . . 60 GLU H . 52084 1 269 . 1 . 1 60 60 GLU C C 13 176.997 0.000 . . . . . . . 60 GLU C . 52084 1 270 . 1 . 1 60 60 GLU CA C 13 56.975 0.000 . . . . . . . 60 GLU CA . 52084 1 271 . 1 . 1 60 60 GLU CB C 13 29.844 0.000 . . . . . . . 60 GLU CB . 52084 1 272 . 1 . 1 60 60 GLU N N 15 120.865 0.008 . . . . . . . 60 GLU N . 52084 1 273 . 1 . 1 61 61 GLU C C 13 176.625 0.000 . . . . . . . 61 GLU C . 52084 1 274 . 1 . 1 61 61 GLU CA C 13 56.940 0.004 . . . . . . . 61 GLU CA . 52084 1 275 . 1 . 1 61 61 GLU CB C 13 29.973 0.019 . . . . . . . 61 GLU CB . 52084 1 276 . 1 . 1 62 62 ALA H H 1 8.168 0.001 . . . . . . . 62 ALA H . 52084 1 277 . 1 . 1 62 62 ALA C C 13 178.122 0.005 . . . . . . . 62 ALA C . 52084 1 278 . 1 . 1 62 62 ALA CA C 13 52.931 0.004 . . . . . . . 62 ALA CA . 52084 1 279 . 1 . 1 62 62 ALA CB C 13 19.022 0.011 . . . . . . . 62 ALA CB . 52084 1 280 . 1 . 1 62 62 ALA N N 15 123.815 0.003 . . . . . . . 62 ALA N . 52084 1 281 . 1 . 1 63 63 GLU H H 1 8.194 0.001 . . . . . . . 63 GLU H . 52084 1 282 . 1 . 1 63 63 GLU C C 13 176.639 0.001 . . . . . . . 63 GLU C . 52084 1 283 . 1 . 1 63 63 GLU CA C 13 56.576 0.006 . . . . . . . 63 GLU CA . 52084 1 284 . 1 . 1 63 63 GLU CB C 13 29.979 0.010 . . . . . . . 63 GLU CB . 52084 1 285 . 1 . 1 63 63 GLU N N 15 119.034 0.003 . . . . . . . 63 GLU N . 52084 1 286 . 1 . 1 64 64 LEU H H 1 8.051 0.001 . . . . . . . 64 LEU H . 52084 1 287 . 1 . 1 64 64 LEU C C 13 177.412 0.085 . . . . . . . 64 LEU C . 52084 1 288 . 1 . 1 64 64 LEU CA C 13 55.352 0.011 . . . . . . . 64 LEU CA . 52084 1 289 . 1 . 1 64 64 LEU CB C 13 42.201 0.026 . . . . . . . 64 LEU CB . 52084 1 290 . 1 . 1 64 64 LEU N N 15 122.345 0.007 . . . . . . . 64 LEU N . 52084 1 291 . 1 . 1 65 65 HIS H H 1 8.496 0.001 . . . . . . . 65 HIS H . 52084 1 292 . 1 . 1 65 65 HIS C C 13 176.313 0.000 . . . . . . . 65 HIS C . 52084 1 293 . 1 . 1 65 65 HIS CA C 13 56.791 0.000 . . . . . . . 65 HIS CA . 52084 1 294 . 1 . 1 65 65 HIS CB C 13 29.893 0.000 . . . . . . . 65 HIS CB . 52084 1 295 . 1 . 1 65 65 HIS N N 15 121.067 0.005 . . . . . . . 65 HIS N . 52084 1 296 . 1 . 1 66 66 SER C C 13 174.945 0.005 . . . . . . . 66 SER C . 52084 1 297 . 1 . 1 66 66 SER CA C 13 58.397 0.009 . . . . . . . 66 SER CA . 52084 1 298 . 1 . 1 66 66 SER CB C 13 63.651 0.019 . . . . . . . 66 SER CB . 52084 1 299 . 1 . 1 67 67 THR H H 1 8.246 0.001 . . . . . . . 67 THR H . 52084 1 300 . 1 . 1 67 67 THR C C 13 174.515 0.002 . . . . . . . 67 THR C . 52084 1 301 . 1 . 1 67 67 THR CA C 13 61.815 0.014 . . . . . . . 67 THR CA . 52084 1 302 . 1 . 1 67 67 THR CB C 13 69.505 0.011 . . . . . . . 67 THR CB . 52084 1 303 . 1 . 1 67 67 THR N N 15 115.545 0.016 . . . . . . . 67 THR N . 52084 1 304 . 1 . 1 68 68 GLU H H 1 8.309 0.002 . . . . . . . 68 GLU H . 52084 1 305 . 1 . 1 68 68 GLU C C 13 176.139 0.005 . . . . . . . 68 GLU C . 52084 1 306 . 1 . 1 68 68 GLU CA C 13 56.398 0.013 . . . . . . . 68 GLU CA . 52084 1 307 . 1 . 1 68 68 GLU CB C 13 30.186 0.014 . . . . . . . 68 GLU CB . 52084 1 308 . 1 . 1 68 68 GLU N N 15 123.098 0.011 . . . . . . . 68 GLU N . 52084 1 309 . 1 . 1 69 69 LYS H H 1 8.283 0.001 . . . . . . . 69 LYS H . 52084 1 310 . 1 . 1 69 69 LYS C C 13 176.165 0.004 . . . . . . . 69 LYS C . 52084 1 311 . 1 . 1 69 69 LYS CA C 13 55.860 0.013 . . . . . . . 69 LYS CA . 52084 1 312 . 1 . 1 69 69 LYS CB C 13 32.879 0.014 . . . . . . . 69 LYS CB . 52084 1 313 . 1 . 1 69 69 LYS N N 15 122.763 0.005 . . . . . . . 69 LYS N . 52084 1 314 . 1 . 1 70 70 VAL H H 1 8.173 0.001 . . . . . . . 70 VAL H . 52084 1 315 . 1 . 1 70 70 VAL C C 13 174.469 0.000 . . . . . . . 70 VAL C . 52084 1 316 . 1 . 1 70 70 VAL CA C 13 59.737 0.000 . . . . . . . 70 VAL CA . 52084 1 317 . 1 . 1 70 70 VAL CB C 13 32.295 0.000 . . . . . . . 70 VAL CB . 52084 1 318 . 1 . 1 70 70 VAL N N 15 123.451 0.004 . . . . . . . 70 VAL N . 52084 1 319 . 1 . 1 71 71 PRO C C 13 176.499 0.001 . . . . . . . 71 PRO C . 52084 1 320 . 1 . 1 71 71 PRO CA C 13 63.139 0.020 . . . . . . . 71 PRO CA . 52084 1 321 . 1 . 1 71 71 PRO CB C 13 31.974 0.014 . . . . . . . 71 PRO CB . 52084 1 322 . 1 . 1 72 72 CYS H H 1 8.403 0.001 . . . . . . . 72 CYS H . 52084 1 323 . 1 . 1 72 72 CYS C C 13 174.321 0.002 . . . . . . . 72 CYS C . 52084 1 324 . 1 . 1 72 72 CYS CA C 13 58.056 0.003 . . . . . . . 72 CYS CA . 52084 1 325 . 1 . 1 72 72 CYS CB C 13 27.850 0.008 . . . . . . . 72 CYS CB . 52084 1 326 . 1 . 1 72 72 CYS N N 15 119.986 0.006 . . . . . . . 72 CYS N . 52084 1 327 . 1 . 1 73 73 ILE H H 1 8.182 0.002 . . . . . . . 73 ILE H . 52084 1 328 . 1 . 1 73 73 ILE C C 13 175.666 0.000 . . . . . . . 73 ILE C . 52084 1 329 . 1 . 1 73 73 ILE CA C 13 61.066 0.001 . . . . . . . 73 ILE CA . 52084 1 330 . 1 . 1 73 73 ILE CB C 13 38.620 0.000 . . . . . . . 73 ILE CB . 52084 1 331 . 1 . 1 73 73 ILE N N 15 123.309 0.008 . . . . . . . 73 ILE N . 52084 1 332 . 1 . 1 74 74 GLU H H 1 8.301 0.001 . . . . . . . 74 GLU H . 52084 1 333 . 1 . 1 74 74 GLU C C 13 175.598 0.002 . . . . . . . 74 GLU C . 52084 1 334 . 1 . 1 74 74 GLU CA C 13 56.164 0.002 . . . . . . . 74 GLU CA . 52084 1 335 . 1 . 1 74 74 GLU CB C 13 30.367 0.014 . . . . . . . 74 GLU CB . 52084 1 336 . 1 . 1 74 74 GLU N N 15 124.439 0.005 . . . . . . . 74 GLU N . 52084 1 337 . 1 . 1 75 75 PHE H H 1 8.130 0.001 . . . . . . . 75 PHE H . 52084 1 338 . 1 . 1 75 75 PHE C C 13 175.119 0.002 . . . . . . . 75 PHE C . 52084 1 339 . 1 . 1 75 75 PHE CA C 13 57.143 0.027 . . . . . . . 75 PHE CA . 52084 1 340 . 1 . 1 75 75 PHE CB C 13 39.830 0.002 . . . . . . . 75 PHE CB . 52084 1 341 . 1 . 1 75 75 PHE N N 15 120.774 0.007 . . . . . . . 75 PHE N . 52084 1 342 . 1 . 1 76 76 ASP H H 1 8.370 0.002 . . . . . . . 76 ASP H . 52084 1 343 . 1 . 1 76 76 ASP C C 13 175.631 0.002 . . . . . . . 76 ASP C . 52084 1 344 . 1 . 1 76 76 ASP CA C 13 53.947 0.009 . . . . . . . 76 ASP CA . 52084 1 345 . 1 . 1 76 76 ASP CB C 13 41.285 0.010 . . . . . . . 76 ASP CB . 52084 1 346 . 1 . 1 76 76 ASP N N 15 122.253 0.020 . . . . . . . 76 ASP N . 52084 1 347 . 1 . 1 77 77 ASP H H 1 8.203 0.002 . . . . . . . 77 ASP H . 52084 1 348 . 1 . 1 77 77 ASP C C 13 175.978 0.004 . . . . . . . 77 ASP C . 52084 1 349 . 1 . 1 77 77 ASP CA C 13 54.231 0.016 . . . . . . . 77 ASP CA . 52084 1 350 . 1 . 1 77 77 ASP CB C 13 41.252 0.007 . . . . . . . 77 ASP CB . 52084 1 351 . 1 . 1 77 77 ASP N N 15 121.027 0.010 . . . . . . . 77 ASP N . 52084 1 352 . 1 . 1 78 78 ASP H H 1 8.280 0.003 . . . . . . . 78 ASP H . 52084 1 353 . 1 . 1 78 78 ASP C C 13 175.773 0.003 . . . . . . . 78 ASP C . 52084 1 354 . 1 . 1 78 78 ASP CA C 13 54.347 0.014 . . . . . . . 78 ASP CA . 52084 1 355 . 1 . 1 78 78 ASP CB C 13 41.122 0.114 . . . . . . . 78 ASP CB . 52084 1 356 . 1 . 1 78 78 ASP N N 15 120.535 0.008 . . . . . . . 78 ASP N . 52084 1 357 . 1 . 1 79 79 ASP H H 1 8.187 0.001 . . . . . . . 79 ASP H . 52084 1 358 . 1 . 1 79 79 ASP C C 13 175.766 0.004 . . . . . . . 79 ASP C . 52084 1 359 . 1 . 1 79 79 ASP CA C 13 53.955 0.023 . . . . . . . 79 ASP CA . 52084 1 360 . 1 . 1 79 79 ASP CB C 13 40.951 0.021 . . . . . . . 79 ASP CB . 52084 1 361 . 1 . 1 79 79 ASP N N 15 120.237 0.004 . . . . . . . 79 ASP N . 52084 1 362 . 1 . 1 80 80 TYR H H 1 7.975 0.001 . . . . . . . 80 TYR H . 52084 1 363 . 1 . 1 80 80 TYR C C 13 175.451 0.001 . . . . . . . 80 TYR C . 52084 1 364 . 1 . 1 80 80 TYR CA C 13 57.651 0.006 . . . . . . . 80 TYR CA . 52084 1 365 . 1 . 1 80 80 TYR CB C 13 38.738 0.013 . . . . . . . 80 TYR CB . 52084 1 366 . 1 . 1 80 80 TYR N N 15 120.403 0.007 . . . . . . . 80 TYR N . 52084 1 367 . 1 . 1 81 81 ASP H H 1 8.267 0.001 . . . . . . . 81 ASP H . 52084 1 368 . 1 . 1 81 81 ASP C C 13 176.028 0.005 . . . . . . . 81 ASP C . 52084 1 369 . 1 . 1 81 81 ASP CA C 13 54.052 0.007 . . . . . . . 81 ASP CA . 52084 1 370 . 1 . 1 81 81 ASP CB C 13 41.114 0.013 . . . . . . . 81 ASP CB . 52084 1 371 . 1 . 1 81 81 ASP N N 15 122.148 0.010 . . . . . . . 81 ASP N . 52084 1 372 . 1 . 1 82 82 THR H H 1 7.986 0.006 . . . . . . . 82 THR H . 52084 1 373 . 1 . 1 82 82 THR C C 13 174.108 0.004 . . . . . . . 82 THR C . 52084 1 374 . 1 . 1 82 82 THR CA C 13 61.434 0.056 . . . . . . . 82 THR CA . 52084 1 375 . 1 . 1 82 82 THR CB C 13 69.740 0.015 . . . . . . . 82 THR CB . 52084 1 376 . 1 . 1 82 82 THR N N 15 113.691 0.016 . . . . . . . 82 THR N . 52084 1 377 . 1 . 1 83 83 ASP H H 1 8.257 0.001 . . . . . . . 83 ASP H . 52084 1 378 . 1 . 1 83 83 ASP C C 13 174.778 0.004 . . . . . . . 83 ASP C . 52084 1 379 . 1 . 1 83 83 ASP CA C 13 54.189 0.006 . . . . . . . 83 ASP CA . 52084 1 380 . 1 . 1 83 83 ASP CB C 13 40.995 0.012 . . . . . . . 83 ASP CB . 52084 1 381 . 1 . 1 83 83 ASP N N 15 122.976 0.005 . . . . . . . 83 ASP N . 52084 1 382 . 1 . 1 84 84 PHE H H 1 7.613 0.001 . . . . . . . 84 PHE H . 52084 1 383 . 1 . 1 84 84 PHE C C 13 173.263 0.000 . . . . . . . 84 PHE C . 52084 1 384 . 1 . 1 84 84 PHE CA C 13 58.899 0.000 . . . . . . . 84 PHE CA . 52084 1 385 . 1 . 1 84 84 PHE CB C 13 40.110 0.000 . . . . . . . 84 PHE CB . 52084 1 386 . 1 . 1 84 84 PHE N N 15 124.906 0.006 . . . . . . . 84 PHE N . 52084 1 stop_ save_