data_50752 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50752 _Entry.Title ; Backbone chemical shift assignments of PSD-95 N-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-08 _Entry.Accession_date 2021-02-08 _Entry.Last_release_date 2021-02-08 _Entry.Original_release_date 2021-02-08 _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 Yonghong Zhang . . . 0000-0002-7305-9295 50752 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50752 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 197 50752 '15N chemical shifts' 62 50752 '1H chemical shifts' 256 50752 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-19 2021-02-08 update BMRB 'update entry citation' 50752 1 . . 2021-05-18 2021-02-08 original author 'original release' 50752 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50752 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33929702 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemical shift assignments of the N-terminal domain of PSD95 (PSD95-NT) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomolecular NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 2 _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 347 _Citation.Page_last 350 _Citation.Year 2021 _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 Yonghong Zhang Y. . . . 50752 1 2 Johannes Hell J. W. . . 50752 1 3 James Ames J. B. . . 50752 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50752 _Assembly.ID 1 _Assembly.Name psd95ntd _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 PSD-95NTD 1 $entity_1 . . yes native no no . . . 50752 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50752 _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 ; GSMDCLCIVTTKKYRYQDED TPPLEHSPAHLPNQANSPPV IVNTDTLEAPGYELQVNGTE GEMEYEEITLERG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-1, 0, 1-71' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state reduced _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 -1 GLY . 50752 1 2 0 SER . 50752 1 3 1 MET . 50752 1 4 2 ASP . 50752 1 5 3 CYS . 50752 1 6 4 LEU . 50752 1 7 5 CYS . 50752 1 8 6 ILE . 50752 1 9 7 VAL . 50752 1 10 8 THR . 50752 1 11 9 THR . 50752 1 12 10 LYS . 50752 1 13 11 LYS . 50752 1 14 12 TYR . 50752 1 15 13 ARG . 50752 1 16 14 TYR . 50752 1 17 15 GLN . 50752 1 18 16 ASP . 50752 1 19 17 GLU . 50752 1 20 18 ASP . 50752 1 21 19 THR . 50752 1 22 20 PRO . 50752 1 23 21 PRO . 50752 1 24 22 LEU . 50752 1 25 23 GLU . 50752 1 26 24 HIS . 50752 1 27 25 SER . 50752 1 28 26 PRO . 50752 1 29 27 ALA . 50752 1 30 28 HIS . 50752 1 31 29 LEU . 50752 1 32 30 PRO . 50752 1 33 31 ASN . 50752 1 34 32 GLN . 50752 1 35 33 ALA . 50752 1 36 34 ASN . 50752 1 37 35 SER . 50752 1 38 36 PRO . 50752 1 39 37 PRO . 50752 1 40 38 VAL . 50752 1 41 39 ILE . 50752 1 42 40 VAL . 50752 1 43 41 ASN . 50752 1 44 42 THR . 50752 1 45 43 ASP . 50752 1 46 44 THR . 50752 1 47 45 LEU . 50752 1 48 46 GLU . 50752 1 49 47 ALA . 50752 1 50 48 PRO . 50752 1 51 49 GLY . 50752 1 52 50 TYR . 50752 1 53 51 GLU . 50752 1 54 52 LEU . 50752 1 55 53 GLN . 50752 1 56 54 VAL . 50752 1 57 55 ASN . 50752 1 58 56 GLY . 50752 1 59 57 THR . 50752 1 60 58 GLU . 50752 1 61 59 GLY . 50752 1 62 60 GLU . 50752 1 63 61 MET . 50752 1 64 62 GLU . 50752 1 65 63 TYR . 50752 1 66 64 GLU . 50752 1 67 65 GLU . 50752 1 68 66 ILE . 50752 1 69 67 THR . 50752 1 70 68 LEU . 50752 1 71 69 GLU . 50752 1 72 70 ARG . 50752 1 73 71 GLY . 50752 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50752 1 . SER 2 2 50752 1 . MET 3 3 50752 1 . ASP 4 4 50752 1 . CYS 5 5 50752 1 . LEU 6 6 50752 1 . CYS 7 7 50752 1 . ILE 8 8 50752 1 . VAL 9 9 50752 1 . THR 10 10 50752 1 . THR 11 11 50752 1 . LYS 12 12 50752 1 . LYS 13 13 50752 1 . TYR 14 14 50752 1 . ARG 15 15 50752 1 . TYR 16 16 50752 1 . GLN 17 17 50752 1 . ASP 18 18 50752 1 . GLU 19 19 50752 1 . ASP 20 20 50752 1 . THR 21 21 50752 1 . PRO 22 22 50752 1 . PRO 23 23 50752 1 . LEU 24 24 50752 1 . GLU 25 25 50752 1 . HIS 26 26 50752 1 . SER 27 27 50752 1 . PRO 28 28 50752 1 . ALA 29 29 50752 1 . HIS 30 30 50752 1 . LEU 31 31 50752 1 . PRO 32 32 50752 1 . ASN 33 33 50752 1 . GLN 34 34 50752 1 . ALA 35 35 50752 1 . ASN 36 36 50752 1 . SER 37 37 50752 1 . PRO 38 38 50752 1 . PRO 39 39 50752 1 . VAL 40 40 50752 1 . ILE 41 41 50752 1 . VAL 42 42 50752 1 . ASN 43 43 50752 1 . THR 44 44 50752 1 . ASP 45 45 50752 1 . THR 46 46 50752 1 . LEU 47 47 50752 1 . GLU 48 48 50752 1 . ALA 49 49 50752 1 . PRO 50 50 50752 1 . GLY 51 51 50752 1 . TYR 52 52 50752 1 . GLU 53 53 50752 1 . LEU 54 54 50752 1 . GLN 55 55 50752 1 . VAL 56 56 50752 1 . ASN 57 57 50752 1 . GLY 58 58 50752 1 . THR 59 59 50752 1 . GLU 60 60 50752 1 . GLY 61 61 50752 1 . GLU 62 62 50752 1 . MET 63 63 50752 1 . GLU 64 64 50752 1 . TYR 65 65 50752 1 . GLU 66 66 50752 1 . GLU 67 67 50752 1 . ILE 68 68 50752 1 . THR 69 69 50752 1 . LEU 70 70 50752 1 . GLU 71 71 50752 1 . ARG 72 72 50752 1 . GLY 73 73 50752 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 50752 _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 . . . . . . . . . . . . . 50752 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 50752 _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' 'E. coli' . . . E. coli . . . plasmid . . pGEX-4T3 . . . 50752 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50752 _Sample.ID 1 _Sample.Name '13C/15N-PSD95NT NMR sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 PSD95NT-1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.1 . . mM . . . . 50752 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 50752 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'The sample is in the low concentration with a low concentration of salt in the solution' _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' 36 . mM 50752 1 pH 5 . pH 50752 1 pressure 1 . atm 50752 1 temperature 290 . K 50752 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50752 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignments' . 50752 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 50752 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 800 MHz spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50752 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50752 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50752 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50752 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50752 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50752 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 50752 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '_Chem_shift_reference.DSS' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50752 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50752 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50752 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 50752 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name psd95nt_shifts_amb.str _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 CBCA(CO)NH' . . . 50752 1 3 '3D HNCACB' . . . 50752 1 4 '3D HNCO' . . . 50752 1 5 '3D HBHA(CO)NH' . . . 50752 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 . . 50752 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 SER H H 1 8.848 0.002 . 1 . . . . . 0 SER NH . 50752 1 2 . 1 . 1 2 2 SER HA H 1 4.450 0.009 . 1 . . . . . 0 SER HA . 50752 1 3 . 1 . 1 2 2 SER HB2 H 1 3.910 0.003 . 2 . . . . . 0 SER HB2 . 50752 1 4 . 1 . 1 2 2 SER HB3 H 1 3.910 0.003 . 2 . . . . . 0 SER HB3 . 50752 1 5 . 1 . 1 2 2 SER C C 13 174.996 0.000 . 1 . . . . . 0 SER CO . 50752 1 6 . 1 . 1 2 2 SER CA C 13 59.111 0.069 . 1 . . . . . 0 SER CA . 50752 1 7 . 1 . 1 2 2 SER CB C 13 63.813 0.030 . 1 . . . . . 0 SER CB . 50752 1 8 . 1 . 1 2 2 SER N N 15 116.568 0.019 . 1 . . . . . 0 SER N . 50752 1 9 . 1 . 1 3 3 MET H H 1 8.718 0.001 . 1 . . . . . 1 MET NH . 50752 1 10 . 1 . 1 3 3 MET HA H 1 4.577 0.006 . 1 . . . . . 1 MET HA . 50752 1 11 . 1 . 1 3 3 MET HB2 H 1 2.588 0.000 . 2 . . . . . 1 MET HB2 . 50752 1 12 . 1 . 1 3 3 MET HB3 H 1 2.588 0.000 . 2 . . . . . 1 MET HB3 . 50752 1 13 . 1 . 1 3 3 MET C C 13 176.191 0.000 . 1 . . . . . 1 MET CO . 50752 1 14 . 1 . 1 3 3 MET CA C 13 55.608 0.190 . 1 . . . . . 1 MET CA . 50752 1 15 . 1 . 1 3 3 MET CB C 13 32.082 0.100 . 1 . . . . . 1 MET CB . 50752 1 16 . 1 . 1 3 3 MET N N 15 122.007 0.022 . 1 . . . . . 1 MET N . 50752 1 17 . 1 . 1 4 4 ASP H H 1 8.235 0.002 . 1 . . . . . 2 ASP NH . 50752 1 18 . 1 . 1 4 4 ASP HA H 1 4.596 0.009 . 1 . . . . . 2 ASP HA . 50752 1 19 . 1 . 1 4 4 ASP HB2 H 1 2.699 0.004 . 2 . . . . . 2 ASP HB2 . 50752 1 20 . 1 . 1 4 4 ASP HB3 H 1 2.699 0.004 . 2 . . . . . 2 ASP HB3 . 50752 1 21 . 1 . 1 4 4 ASP C C 13 176.182 0.000 . 1 . . . . . 2 ASP CO . 50752 1 22 . 1 . 1 4 4 ASP CA C 13 54.811 0.025 . 1 . . . . . 2 ASP CA . 50752 1 23 . 1 . 1 4 4 ASP CB C 13 40.863 0.024 . 1 . . . . . 2 ASP CB . 50752 1 24 . 1 . 1 4 4 ASP N N 15 121.576 0.040 . 1 . . . . . 2 ASP N . 50752 1 25 . 1 . 1 5 5 CYS H H 1 8.329 0.003 . 1 . . . . . 3 CYS NH . 50752 1 26 . 1 . 1 5 5 CYS HA H 1 4.497 0.002 . 1 . . . . . 3 CYS HA . 50752 1 27 . 1 . 1 5 5 CYS HB2 H 1 2.948 0.007 . 2 . . . . . 3 CYS HB2 . 50752 1 28 . 1 . 1 5 5 CYS HB3 H 1 2.948 0.007 . 2 . . . . . 3 CYS HB3 . 50752 1 29 . 1 . 1 5 5 CYS C C 13 174.542 0.000 . 1 . . . . . 3 CYS CO . 50752 1 30 . 1 . 1 5 5 CYS CA C 13 58.575 0.008 . 1 . . . . . 3 CYS CA . 50752 1 31 . 1 . 1 5 5 CYS CB C 13 27.810 0.004 . 1 . . . . . 3 CYS CB . 50752 1 32 . 1 . 1 5 5 CYS N N 15 119.577 0.025 . 1 . . . . . 3 CYS N . 50752 1 33 . 1 . 1 6 6 LEU H H 1 8.381 0.001 . 1 . . . . . 4 LEU NH . 50752 1 34 . 1 . 1 6 6 LEU HA H 1 4.357 0.000 . 1 . . . . . 4 LEU HA . 50752 1 35 . 1 . 1 6 6 LEU HB2 H 1 1.627 0.000 . 2 . . . . . 4 LEU HB2 . 50752 1 36 . 1 . 1 6 6 LEU HB3 H 1 1.627 0.000 . 2 . . . . . 4 LEU HB3 . 50752 1 37 . 1 . 1 6 6 LEU C C 13 177.161 0.000 . 1 . . . . . 4 LEU CO . 50752 1 38 . 1 . 1 6 6 LEU CA C 13 55.333 0.074 . 1 . . . . . 4 LEU CA . 50752 1 39 . 1 . 1 6 6 LEU CB C 13 42.248 0.013 . 1 . . . . . 4 LEU CB . 50752 1 40 . 1 . 1 6 6 LEU N N 15 124.675 0.028 . 1 . . . . . 4 LEU N . 50752 1 41 . 1 . 1 7 7 CYS H H 1 8.355 0.001 . 1 . . . . . 5 CYS NH . 50752 1 42 . 1 . 1 7 7 CYS HA H 1 4.500 0.000 . 1 . . . . . 5 CYS HA . 50752 1 43 . 1 . 1 7 7 CYS HB2 H 1 2.889 0.000 . 2 . . . . . 5 CYS HB2 . 50752 1 44 . 1 . 1 7 7 CYS HB3 H 1 2.889 0.000 . 2 . . . . . 5 CYS HB3 . 50752 1 45 . 1 . 1 7 7 CYS C C 13 174.320 0.000 . 1 . . . . . 5 CYS CO . 50752 1 46 . 1 . 1 7 7 CYS CA C 13 58.498 0.002 . 1 . . . . . 5 CYS CA . 50752 1 47 . 1 . 1 7 7 CYS CB C 13 27.769 0.001 . 1 . . . . . 5 CYS CB . 50752 1 48 . 1 . 1 7 7 CYS N N 15 121.101 0.022 . 1 . . . . . 5 CYS N . 50752 1 49 . 1 . 1 8 8 ILE H H 1 8.333 0.003 . 1 . . . . . 6 ILE NH . 50752 1 50 . 1 . 1 8 8 ILE HA H 1 4.205 0.001 . 1 . . . . . 6 ILE HA . 50752 1 51 . 1 . 1 8 8 ILE HB H 1 1.860 0.006 . 1 . . . . . 6 ILE HB . 50752 1 52 . 1 . 1 8 8 ILE C C 13 176.212 0.000 . 1 . . . . . 6 ILE CO . 50752 1 53 . 1 . 1 8 8 ILE CA C 13 61.204 0.085 . 1 . . . . . 6 ILE CA . 50752 1 54 . 1 . 1 8 8 ILE CB C 13 38.540 0.060 . 1 . . . . . 6 ILE CB . 50752 1 55 . 1 . 1 8 8 ILE N N 15 124.735 0.024 . 1 . . . . . 6 ILE N . 50752 1 56 . 1 . 1 9 9 VAL H H 1 8.415 0.005 . 1 . . . . . 7 VAL NH . 50752 1 57 . 1 . 1 9 9 VAL HA H 1 4.190 0.008 . 1 . . . . . 7 VAL HA . 50752 1 58 . 1 . 1 9 9 VAL HB H 1 2.058 0.023 . 1 . . . . . 7 VAL HB . 50752 1 59 . 1 . 1 9 9 VAL C C 13 176.363 0.000 . 1 . . . . . 7 VAL CO . 50752 1 60 . 1 . 1 9 9 VAL CA C 13 62.278 0.015 . 1 . . . . . 7 VAL CA . 50752 1 61 . 1 . 1 9 9 VAL CB C 13 32.709 0.034 . 1 . . . . . 7 VAL CB . 50752 1 62 . 1 . 1 9 9 VAL N N 15 126.157 0.125 . 1 . . . . . 7 VAL N . 50752 1 63 . 1 . 1 10 10 THR H H 1 8.422 0.001 . 1 . . . . . 8 THR NH . 50752 1 64 . 1 . 1 10 10 THR HA H 1 4.436 0.000 . 1 . . . . . 8 THR HA . 50752 1 65 . 1 . 1 10 10 THR HB H 1 4.230 0.012 . 1 . . . . . 8 THR HB . 50752 1 66 . 1 . 1 10 10 THR C C 13 174.548 0.000 . 1 . . . . . 8 THR CO . 50752 1 67 . 1 . 1 10 10 THR CA C 13 61.901 0.182 . 1 . . . . . 8 THR CA . 50752 1 68 . 1 . 1 10 10 THR CB C 13 69.764 0.091 . 1 . . . . . 8 THR CB . 50752 1 69 . 1 . 1 10 10 THR N N 15 119.489 0.029 . 1 . . . . . 8 THR N . 50752 1 70 . 1 . 1 11 11 THR H H 1 8.218 0.001 . 1 . . . . . 9 THR NH . 50752 1 71 . 1 . 1 11 11 THR HA H 1 4.262 0.051 . 1 . . . . . 9 THR HA . 50752 1 72 . 1 . 1 11 11 THR C C 13 174.324 0.000 . 1 . . . . . 9 THR CO . 50752 1 73 . 1 . 1 11 11 THR CA C 13 62.103 0.183 . 1 . . . . . 9 THR CA . 50752 1 74 . 1 . 1 11 11 THR CB C 13 69.813 0.061 . 1 . . . . . 9 THR CB . 50752 1 75 . 1 . 1 11 11 THR N N 15 117.509 0.038 . 1 . . . . . 9 THR N . 50752 1 76 . 1 . 1 12 12 LYS H H 1 8.407 0.002 . 1 . . . . . 10 LYS NH . 50752 1 77 . 1 . 1 12 12 LYS HA H 1 4.262 0.000 . 1 . . . . . 10 LYS HA . 50752 1 78 . 1 . 1 12 12 LYS HB2 H 1 1.679 0.000 . 2 . . . . . 10 LYS HB2 . 50752 1 79 . 1 . 1 12 12 LYS HB3 H 1 1.679 0.000 . 2 . . . . . 10 LYS HB3 . 50752 1 80 . 1 . 1 12 12 LYS C C 13 176.037 0.000 . 1 . . . . . 10 LYS CO . 50752 1 81 . 1 . 1 12 12 LYS CA C 13 56.439 0.002 . 1 . . . . . 10 LYS CA . 50752 1 82 . 1 . 1 12 12 LYS CB C 13 32.987 0.005 . 1 . . . . . 10 LYS CB . 50752 1 83 . 1 . 1 12 12 LYS N N 15 124.888 0.046 . 1 . . . . . 10 LYS N . 50752 1 84 . 1 . 1 13 13 LYS H H 1 8.363 0.002 . 1 . . . . . 11 LYS NH . 50752 1 85 . 1 . 1 13 13 LYS HA H 1 4.290 0.022 . 1 . . . . . 11 LYS HA . 50752 1 86 . 1 . 1 13 13 LYS HB2 H 1 1.654 0.006 . 2 . . . . . 11 LYS HB2 . 50752 1 87 . 1 . 1 13 13 LYS HB3 H 1 1.654 0.006 . 2 . . . . . 11 LYS HB3 . 50752 1 88 . 1 . 1 13 13 LYS C C 13 175.896 0.000 . 1 . . . . . 11 LYS CO . 50752 1 89 . 1 . 1 13 13 LYS CA C 13 56.102 0.221 . 1 . . . . . 11 LYS CA . 50752 1 90 . 1 . 1 13 13 LYS CB C 13 33.223 0.033 . 1 . . . . . 11 LYS CB . 50752 1 91 . 1 . 1 13 13 LYS N N 15 123.688 0.037 . 1 . . . . . 11 LYS N . 50752 1 92 . 1 . 1 14 14 TYR H H 1 8.324 0.001 . 1 . . . . . 12 TYR NH . 50752 1 93 . 1 . 1 14 14 TYR HA H 1 4.515 0.000 . 1 . . . . . 12 TYR HA . 50752 1 94 . 1 . 1 14 14 TYR HB2 H 1 2.884 0.010 . 2 . . . . . 12 TYR HB2 . 50752 1 95 . 1 . 1 14 14 TYR HB3 H 1 2.884 0.010 . 2 . . . . . 12 TYR HB3 . 50752 1 96 . 1 . 1 14 14 TYR C C 13 175.401 0.000 . 1 . . . . . 12 TYR CO . 50752 1 97 . 1 . 1 14 14 TYR CA C 13 57.880 0.115 . 1 . . . . . 12 TYR CA . 50752 1 98 . 1 . 1 14 14 TYR CB C 13 39.125 0.001 . 1 . . . . . 12 TYR CB . 50752 1 99 . 1 . 1 14 14 TYR N N 15 122.332 0.040 . 1 . . . . . 12 TYR N . 50752 1 100 . 1 . 1 15 15 ARG H H 1 8.277 0.002 . 1 . . . . . 13 ARG NH . 50752 1 101 . 1 . 1 15 15 ARG HA H 1 4.234 0.008 . 1 . . . . . 13 ARG HA . 50752 1 102 . 1 . 1 15 15 ARG HB2 H 1 1.652 0.007 . 2 . . . . . 13 ARG HB2 . 50752 1 103 . 1 . 1 15 15 ARG HB3 H 1 1.652 0.007 . 2 . . . . . 13 ARG HB3 . 50752 1 104 . 1 . 1 15 15 ARG C C 13 175.569 0.000 . 1 . . . . . 13 ARG CO . 50752 1 105 . 1 . 1 15 15 ARG CA C 13 55.904 0.064 . 1 . . . . . 13 ARG CA . 50752 1 106 . 1 . 1 15 15 ARG CB C 13 31.003 0.021 . 1 . . . . . 13 ARG CB . 50752 1 107 . 1 . 1 15 15 ARG N N 15 123.855 0.038 . 1 . . . . . 13 ARG N . 50752 1 108 . 1 . 1 16 16 TYR H H 1 8.246 0.002 . 1 . . . . . 14 TYR NH . 50752 1 109 . 1 . 1 16 16 TYR HA H 1 4.460 0.031 . 1 . . . . . 14 TYR HA . 50752 1 110 . 1 . 1 16 16 TYR HB2 H 1 3.008 0.003 . 2 . . . . . 14 TYR HB2 . 50752 1 111 . 1 . 1 16 16 TYR HB3 H 1 3.008 0.003 . 2 . . . . . 14 TYR HB3 . 50752 1 112 . 1 . 1 16 16 TYR C C 13 176.611 0.000 . 1 . . . . . 14 TYR CO . 50752 1 113 . 1 . 1 16 16 TYR CA C 13 58.305 0.019 . 1 . . . . . 14 TYR CA . 50752 1 114 . 1 . 1 16 16 TYR CB C 13 38.423 0.003 . 1 . . . . . 14 TYR CB . 50752 1 115 . 1 . 1 16 16 TYR N N 15 122.130 0.043 . 1 . . . . . 14 TYR N . 50752 1 116 . 1 . 1 17 17 GLN H H 1 8.334 0.002 . 1 . . . . . 15 GLN NH . 50752 1 117 . 1 . 1 17 17 GLN HA H 1 4.215 0.000 . 1 . . . . . 15 GLN HA . 50752 1 118 . 1 . 1 17 17 GLN HB2 H 1 1.970 0.000 . 2 . . . . . 15 GLN HB2 . 50752 1 119 . 1 . 1 17 17 GLN HB3 H 1 1.970 0.000 . 2 . . . . . 15 GLN HB3 . 50752 1 120 . 1 . 1 17 17 GLN C C 13 175.323 0.000 . 1 . . . . . 15 GLN CO . 50752 1 121 . 1 . 1 17 17 GLN CA C 13 56.180 0.019 . 1 . . . . . 15 GLN CA . 50752 1 122 . 1 . 1 17 17 GLN CB C 13 29.424 0.006 . 1 . . . . . 15 GLN CB . 50752 1 123 . 1 . 1 17 17 GLN N N 15 121.927 0.029 . 1 . . . . . 15 GLN N . 50752 1 124 . 1 . 1 18 18 ASP H H 1 8.331 0.003 . 1 . . . . . 16 ASP NH . 50752 1 125 . 1 . 1 18 18 ASP HA H 1 4.549 0.004 . 1 . . . . . 16 ASP HA . 50752 1 126 . 1 . 1 18 18 ASP HB2 H 1 2.713 0.001 . 2 . . . . . 16 ASP HB2 . 50752 1 127 . 1 . 1 18 18 ASP HB3 H 1 2.713 0.001 . 2 . . . . . 16 ASP HB3 . 50752 1 128 . 1 . 1 18 18 ASP C C 13 176.197 0.000 . 1 . . . . . 16 ASP CO . 50752 1 129 . 1 . 1 18 18 ASP CA C 13 54.719 0.004 . 1 . . . . . 16 ASP CA . 50752 1 130 . 1 . 1 18 18 ASP CB C 13 40.731 0.019 . 1 . . . . . 16 ASP CB . 50752 1 131 . 1 . 1 18 18 ASP N N 15 121.451 0.057 . 1 . . . . . 16 ASP N . 50752 1 132 . 1 . 1 19 19 GLU H H 1 8.351 0.002 . 1 . . . . . 17 GLU NH . 50752 1 133 . 1 . 1 19 19 GLU HA H 1 4.289 0.000 . 1 . . . . . 17 GLU HA . 50752 1 134 . 1 . 1 19 19 GLU HB2 H 1 2.021 0.052 . 2 . . . . . 17 GLU HB2 . 50752 1 135 . 1 . 1 19 19 GLU HB3 H 1 2.021 0.052 . 2 . . . . . 17 GLU HB3 . 50752 1 136 . 1 . 1 19 19 GLU C C 13 176.085 0.000 . 1 . . . . . 17 GLU CO . 50752 1 137 . 1 . 1 19 19 GLU CA C 13 56.556 0.001 . 1 . . . . . 17 GLU CA . 50752 1 138 . 1 . 1 19 19 GLU CB C 13 29.905 0.024 . 1 . . . . . 17 GLU CB . 50752 1 139 . 1 . 1 19 19 GLU N N 15 120.768 0.036 . 1 . . . . . 17 GLU N . 50752 1 140 . 1 . 1 20 20 ASP H H 1 8.467 0.002 . 1 . . . . . 18 ASP NH . 50752 1 141 . 1 . 1 20 20 ASP HA H 1 4.660 0.010 . 1 . . . . . 18 ASP HA . 50752 1 142 . 1 . 1 20 20 ASP HB2 H 1 2.692 0.000 . 2 . . . . . 18 ASP HB2 . 50752 1 143 . 1 . 1 20 20 ASP HB3 H 1 2.692 0.000 . 2 . . . . . 18 ASP HB3 . 50752 1 144 . 1 . 1 20 20 ASP C C 13 175.879 0.000 . 1 . . . . . 18 ASP CO . 50752 1 145 . 1 . 1 20 20 ASP CA C 13 54.354 0.026 . 1 . . . . . 18 ASP CA . 50752 1 146 . 1 . 1 20 20 ASP CB C 13 40.764 0.015 . 1 . . . . . 18 ASP CB . 50752 1 147 . 1 . 1 20 20 ASP N N 15 121.500 0.052 . 1 . . . . . 18 ASP N . 50752 1 148 . 1 . 1 21 21 THR H H 1 8.094 0.002 . 1 . . . . . 19 THR NH . 50752 1 149 . 1 . 1 21 21 THR HA H 1 4.553 0.000 . 1 . . . . . 19 THR HA . 50752 1 150 . 1 . 1 21 21 THR HB H 1 4.108 0.000 . 1 . . . . . 19 THR HB . 50752 1 151 . 1 . 1 21 21 THR C C 13 174.457 0.000 . 1 . . . . . 19 THR CO . 50752 1 152 . 1 . 1 21 21 THR CA C 13 60.027 0.000 . 1 . . . . . 19 THR CA . 50752 1 153 . 1 . 1 21 21 THR CB C 13 69.861 0.000 . 1 . . . . . 19 THR CB . 50752 1 154 . 1 . 1 21 21 THR N N 15 117.593 0.047 . 1 . . . . . 19 THR N . 50752 1 155 . 1 . 1 23 23 PRO HA H 1 4.398 0.000 . 1 . . . . . 21 PRO HA . 50752 1 156 . 1 . 1 23 23 PRO HB2 H 1 1.916 0.000 . 2 . . . . . 21 PRO HB2 . 50752 1 157 . 1 . 1 23 23 PRO HB3 H 1 2.263 0.000 . 2 . . . . . 21 PRO HB3 . 50752 1 158 . 1 . 1 23 23 PRO C C 13 176.895 0.000 . 1 . . . . . 21 PRO CO . 50752 1 159 . 1 . 1 23 23 PRO CA C 13 62.800 0.000 . 1 . . . . . 21 PRO CA . 50752 1 160 . 1 . 1 23 23 PRO CB C 13 31.889 0.000 . 1 . . . . . 21 PRO CB . 50752 1 161 . 1 . 1 24 24 LEU H H 1 8.398 0.004 . 1 . . . . . 22 LEU NH . 50752 1 162 . 1 . 1 24 24 LEU HA H 1 4.344 0.000 . 1 . . . . . 22 LEU HA . 50752 1 163 . 1 . 1 24 24 LEU HB2 H 1 1.586 0.003 . 2 . . . . . 22 LEU HB2 . 50752 1 164 . 1 . 1 24 24 LEU HB3 H 1 1.586 0.003 . 2 . . . . . 22 LEU HB3 . 50752 1 165 . 1 . 1 24 24 LEU C C 13 176.197 0.000 . 1 . . . . . 22 LEU CO . 50752 1 166 . 1 . 1 24 24 LEU CA C 13 55.377 0.075 . 1 . . . . . 22 LEU CA . 50752 1 167 . 1 . 1 24 24 LEU CB C 13 42.430 0.059 . 1 . . . . . 22 LEU CB . 50752 1 168 . 1 . 1 24 24 LEU N N 15 122.715 0.111 . 1 . . . . . 22 LEU N . 50752 1 169 . 1 . 1 25 25 GLU H H 1 8.410 0.002 . 1 . . . . . 23 GLU NH . 50752 1 170 . 1 . 1 25 25 GLU HA H 1 4.257 0.043 . 1 . . . . . 23 GLU HA . 50752 1 171 . 1 . 1 25 25 GLU HB2 H 1 1.922 0.000 . 2 . . . . . 23 GLU HB2 . 50752 1 172 . 1 . 1 25 25 GLU HB3 H 1 1.922 0.000 . 2 . . . . . 23 GLU HB3 . 50752 1 173 . 1 . 1 25 25 GLU C C 13 176.075 0.000 . 1 . . . . . 23 GLU CO . 50752 1 174 . 1 . 1 25 25 GLU CA C 13 56.443 0.049 . 1 . . . . . 23 GLU CA . 50752 1 175 . 1 . 1 25 25 GLU CB C 13 29.792 0.285 . 1 . . . . . 23 GLU CB . 50752 1 176 . 1 . 1 25 25 GLU N N 15 122.312 0.069 . 1 . . . . . 23 GLU N . 50752 1 177 . 1 . 1 26 26 HIS H H 1 8.601 0.001 . 1 . . . . . 24 HIS NH . 50752 1 178 . 1 . 1 26 26 HIS HA H 1 4.723 0.007 . 1 . . . . . 24 HIS HA . 50752 1 179 . 1 . 1 26 26 HIS HB2 H 1 3.205 0.000 . 2 . . . . . 24 HIS HB2 . 50752 1 180 . 1 . 1 26 26 HIS HB3 H 1 3.205 0.000 . 2 . . . . . 24 HIS HB3 . 50752 1 181 . 1 . 1 26 26 HIS C C 13 174.138 0.000 . 1 . . . . . 24 HIS CO . 50752 1 182 . 1 . 1 26 26 HIS CA C 13 54.927 0.012 . 1 . . . . . 24 HIS CA . 50752 1 183 . 1 . 1 26 26 HIS CB C 13 29.003 0.011 . 1 . . . . . 24 HIS CB . 50752 1 184 . 1 . 1 26 26 HIS N N 15 119.702 0.020 . 1 . . . . . 24 HIS N . 50752 1 185 . 1 . 1 27 27 SER H H 1 8.529 0.002 . 1 . . . . . 25 SER NH . 50752 1 186 . 1 . 1 27 27 SER HA H 1 4.746 0.000 . 1 . . . . . 25 SER HA . 50752 1 187 . 1 . 1 27 27 SER HB2 H 1 3.852 0.000 . 2 . . . . . 25 SER HB2 . 50752 1 188 . 1 . 1 27 27 SER HB3 H 1 3.852 0.000 . 2 . . . . . 25 SER HB3 . 50752 1 189 . 1 . 1 27 27 SER CA C 13 56.569 0.000 . 1 . . . . . 25 SER CA . 50752 1 190 . 1 . 1 27 27 SER CB C 13 63.436 0.000 . 1 . . . . . 25 SER CB . 50752 1 191 . 1 . 1 27 27 SER N N 15 119.299 0.026 . 1 . . . . . 25 SER N . 50752 1 192 . 1 . 1 28 28 PRO HA H 1 4.426 0.000 . 1 . . . . . 26 PRO HA . 50752 1 193 . 1 . 1 28 28 PRO HB2 H 1 1.895 0.000 . 2 . . . . . 26 PRO HB2 . 50752 1 194 . 1 . 1 28 28 PRO HB3 H 1 2.291 0.000 . 2 . . . . . 26 PRO HB3 . 50752 1 195 . 1 . 1 28 28 PRO C C 13 176.474 0.000 . 1 . . . . . 26 PRO CO . 50752 1 196 . 1 . 1 28 28 PRO CA C 13 63.259 0.000 . 1 . . . . . 26 PRO CA . 50752 1 197 . 1 . 1 28 28 PRO CB C 13 31.952 0.000 . 1 . . . . . 26 PRO CB . 50752 1 198 . 1 . 1 29 29 ALA H H 1 8.419 0.001 . 1 . . . . . 27 ALA NH . 50752 1 199 . 1 . 1 29 29 ALA HA H 1 4.234 0.000 . 1 . . . . . 27 ALA HA . 50752 1 200 . 1 . 1 29 29 ALA HB1 H 1 1.326 0.008 . 1 . . . . . 27 ALA HB1 . 50752 1 201 . 1 . 1 29 29 ALA HB2 H 1 1.326 0.008 . 1 . . . . . 27 ALA HB2 . 50752 1 202 . 1 . 1 29 29 ALA HB3 H 1 1.326 0.008 . 1 . . . . . 27 ALA HB3 . 50752 1 203 . 1 . 1 29 29 ALA C C 13 177.465 0.000 . 1 . . . . . 27 ALA CO . 50752 1 204 . 1 . 1 29 29 ALA CA C 13 52.678 0.130 . 1 . . . . . 27 ALA CA . 50752 1 205 . 1 . 1 29 29 ALA CB C 13 18.961 0.189 . 1 . . . . . 27 ALA CB . 50752 1 206 . 1 . 1 29 29 ALA N N 15 124.417 0.031 . 1 . . . . . 27 ALA N . 50752 1 207 . 1 . 1 30 30 HIS H H 1 8.477 0.003 . 1 . . . . . 28 HIS NH . 50752 1 208 . 1 . 1 30 30 HIS HA H 1 4.704 0.002 . 1 . . . . . 28 HIS HA . 50752 1 209 . 1 . 1 30 30 HIS HB2 H 1 3.184 0.001 . 2 . . . . . 28 HIS HB2 . 50752 1 210 . 1 . 1 30 30 HIS HB3 H 1 3.184 0.001 . 2 . . . . . 28 HIS HB3 . 50752 1 211 . 1 . 1 30 30 HIS C C 13 174.055 0.000 . 1 . . . . . 28 HIS CO . 50752 1 212 . 1 . 1 30 30 HIS CA C 13 54.799 0.018 . 1 . . . . . 28 HIS CA . 50752 1 213 . 1 . 1 30 30 HIS CB C 13 29.060 0.010 . 1 . . . . . 28 HIS CB . 50752 1 214 . 1 . 1 30 30 HIS N N 15 118.042 0.114 . 1 . . . . . 28 HIS N . 50752 1 215 . 1 . 1 31 31 LEU H H 1 8.508 0.002 . 1 . . . . . 29 LEU NH . 50752 1 216 . 1 . 1 31 31 LEU HA H 1 4.596 0.000 . 1 . . . . . 29 LEU HA . 50752 1 217 . 1 . 1 31 31 LEU HB2 H 1 1.588 0.000 . 2 . . . . . 29 LEU HB2 . 50752 1 218 . 1 . 1 31 31 LEU HB3 H 1 1.588 0.000 . 2 . . . . . 29 LEU HB3 . 50752 1 219 . 1 . 1 31 31 LEU CA C 13 53.138 0.000 . 1 . . . . . 29 LEU CA . 50752 1 220 . 1 . 1 31 31 LEU CB C 13 41.467 0.000 . 1 . . . . . 29 LEU CB . 50752 1 221 . 1 . 1 31 31 LEU N N 15 125.989 0.031 . 1 . . . . . 29 LEU N . 50752 1 222 . 1 . 1 32 32 PRO HA H 1 4.425 0.000 . 1 . . . . . 30 PRO HA . 50752 1 223 . 1 . 1 32 32 PRO HB2 H 1 1.916 0.000 . 2 . . . . . 30 PRO HB2 . 50752 1 224 . 1 . 1 32 32 PRO HB3 H 1 2.291 0.000 . 2 . . . . . 30 PRO HB3 . 50752 1 225 . 1 . 1 32 32 PRO C C 13 176.697 0.000 . 1 . . . . . 30 PRO CO . 50752 1 226 . 1 . 1 32 32 PRO CA C 13 63.286 0.000 . 1 . . . . . 30 PRO CA . 50752 1 227 . 1 . 1 32 32 PRO CB C 13 31.913 0.000 . 1 . . . . . 30 PRO CB . 50752 1 228 . 1 . 1 33 33 ASN H H 1 8.626 0.001 . 1 . . . . . 31 ASN NH . 50752 1 229 . 1 . 1 33 33 ASN HA H 1 4.602 0.005 . 1 . . . . . 31 ASN HA . 50752 1 230 . 1 . 1 33 33 ASN HB2 H 1 2.819 0.000 . 2 . . . . . 31 ASN HB2 . 50752 1 231 . 1 . 1 33 33 ASN HB3 H 1 2.819 0.000 . 2 . . . . . 31 ASN HB3 . 50752 1 232 . 1 . 1 33 33 ASN C C 13 175.276 0.000 . 1 . . . . . 31 ASN CO . 50752 1 233 . 1 . 1 33 33 ASN CA C 13 53.382 0.009 . 1 . . . . . 31 ASN CA . 50752 1 234 . 1 . 1 33 33 ASN CB C 13 38.485 0.004 . 1 . . . . . 31 ASN CB . 50752 1 235 . 1 . 1 33 33 ASN N N 15 118.760 0.029 . 1 . . . . . 31 ASN N . 50752 1 236 . 1 . 1 34 34 GLN H H 1 8.394 0.002 . 1 . . . . . 32 GLN NH . 50752 1 237 . 1 . 1 34 34 GLN HA H 1 4.312 0.004 . 1 . . . . . 32 GLN HA . 50752 1 238 . 1 . 1 34 34 GLN HB2 H 1 2.041 0.021 . 2 . . . . . 32 GLN HB2 . 50752 1 239 . 1 . 1 34 34 GLN HB3 H 1 2.041 0.021 . 2 . . . . . 32 GLN HB3 . 50752 1 240 . 1 . 1 34 34 GLN C C 13 175.741 0.000 . 1 . . . . . 32 GLN CO . 50752 1 241 . 1 . 1 34 34 GLN CA C 13 55.946 0.034 . 1 . . . . . 32 GLN CA . 50752 1 242 . 1 . 1 34 34 GLN CB C 13 29.501 0.012 . 1 . . . . . 32 GLN CB . 50752 1 243 . 1 . 1 34 34 GLN N N 15 121.251 0.036 . 1 . . . . . 32 GLN N . 50752 1 244 . 1 . 1 35 35 ALA H H 1 8.457 0.001 . 1 . . . . . 33 ALA NH . 50752 1 245 . 1 . 1 35 35 ALA HA H 1 4.277 0.006 . 1 . . . . . 33 ALA HA . 50752 1 246 . 1 . 1 35 35 ALA HB1 H 1 1.390 0.000 . 1 . . . . . 33 ALA HB1 . 50752 1 247 . 1 . 1 35 35 ALA HB2 H 1 1.390 0.000 . 1 . . . . . 33 ALA HB2 . 50752 1 248 . 1 . 1 35 35 ALA HB3 H 1 1.390 0.000 . 1 . . . . . 33 ALA HB3 . 50752 1 249 . 1 . 1 35 35 ALA C C 13 177.511 0.000 . 1 . . . . . 33 ALA CO . 50752 1 250 . 1 . 1 35 35 ALA CA C 13 52.760 0.014 . 1 . . . . . 33 ALA CA . 50752 1 251 . 1 . 1 35 35 ALA CB C 13 19.024 0.043 . 1 . . . . . 33 ALA CB . 50752 1 252 . 1 . 1 35 35 ALA N N 15 125.567 0.033 . 1 . . . . . 33 ALA N . 50752 1 253 . 1 . 1 36 36 ASN H H 1 8.464 0.002 . 1 . . . . . 34 ASN NH . 50752 1 254 . 1 . 1 36 36 ASN HA H 1 4.694 0.000 . 1 . . . . . 34 ASN HA . 50752 1 255 . 1 . 1 36 36 ASN HB2 H 1 2.785 0.001 . 2 . . . . . 34 ASN HB2 . 50752 1 256 . 1 . 1 36 36 ASN HB3 H 1 2.785 0.001 . 2 . . . . . 34 ASN HB3 . 50752 1 257 . 1 . 1 36 36 ASN C C 13 174.899 0.000 . 1 . . . . . 34 ASN CO . 50752 1 258 . 1 . 1 36 36 ASN CA C 13 53.045 0.044 . 1 . . . . . 34 ASN CA . 50752 1 259 . 1 . 1 36 36 ASN CB C 13 38.882 0.029 . 1 . . . . . 34 ASN CB . 50752 1 260 . 1 . 1 36 36 ASN N N 15 117.999 0.047 . 1 . . . . . 34 ASN N . 50752 1 261 . 1 . 1 37 37 SER H H 1 8.234 0.002 . 1 . . . . . 35 SER NH . 50752 1 262 . 1 . 1 37 37 SER HA H 1 4.745 0.000 . 1 . . . . . 35 SER HA . 50752 1 263 . 1 . 1 37 37 SER HB2 H 1 3.823 0.000 . 2 . . . . . 35 SER HB2 . 50752 1 264 . 1 . 1 37 37 SER HB3 H 1 3.823 0.000 . 2 . . . . . 35 SER HB3 . 50752 1 265 . 1 . 1 37 37 SER CA C 13 56.633 0.000 . 1 . . . . . 35 SER CA . 50752 1 266 . 1 . 1 37 37 SER CB C 13 63.286 0.000 . 1 . . . . . 35 SER CB . 50752 1 267 . 1 . 1 37 37 SER N N 15 117.863 0.027 . 1 . . . . . 35 SER N . 50752 1 268 . 1 . 1 39 39 PRO HA H 1 4.493 0.000 . 1 . . . . . 37 PRO HA . 50752 1 269 . 1 . 1 39 39 PRO HB2 H 1 1.855 0.000 . 2 . . . . . 37 PRO HB2 . 50752 1 270 . 1 . 1 39 39 PRO HB3 H 1 2.244 0.000 . 2 . . . . . 37 PRO HB3 . 50752 1 271 . 1 . 1 39 39 PRO CA C 13 62.821 0.000 . 1 . . . . . 37 PRO CA . 50752 1 272 . 1 . 1 39 39 PRO CB C 13 31.928 0.000 . 1 . . . . . 37 PRO CB . 50752 1 273 . 1 . 1 40 40 VAL H H 1 8.335 0.002 . 1 . . . . . 38 VAL NH . 50752 1 274 . 1 . 1 40 40 VAL HA H 1 4.051 0.006 . 1 . . . . . 38 VAL HA . 50752 1 275 . 1 . 1 40 40 VAL HB H 1 1.989 0.011 . 1 . . . . . 38 VAL HB . 50752 1 276 . 1 . 1 40 40 VAL C C 13 176.036 0.000 . 1 . . . . . 38 VAL CO . 50752 1 277 . 1 . 1 40 40 VAL CA C 13 62.351 0.072 . 1 . . . . . 38 VAL CA . 50752 1 278 . 1 . 1 40 40 VAL CB C 13 32.619 0.056 . 1 . . . . . 38 VAL CB . 50752 1 279 . 1 . 1 40 40 VAL N N 15 121.895 0.060 . 1 . . . . . 38 VAL N . 50752 1 280 . 1 . 1 41 41 ILE H H 1 8.421 0.002 . 1 . . . . . 39 ILE NH . 50752 1 281 . 1 . 1 41 41 ILE HA H 1 4.190 0.004 . 1 . . . . . 39 ILE HA . 50752 1 282 . 1 . 1 41 41 ILE HB H 1 1.808 0.010 . 1 . . . . . 39 ILE HB . 50752 1 283 . 1 . 1 41 41 ILE C C 13 175.982 0.000 . 1 . . . . . 39 ILE CO . 50752 1 284 . 1 . 1 41 41 ILE CA C 13 60.587 0.002 . 1 . . . . . 39 ILE CA . 50752 1 285 . 1 . 1 41 41 ILE CB C 13 38.385 0.077 . 1 . . . . . 39 ILE CB . 50752 1 286 . 1 . 1 41 41 ILE N N 15 127.116 0.052 . 1 . . . . . 39 ILE N . 50752 1 287 . 1 . 1 42 42 VAL H H 1 8.427 0.002 . 1 . . . . . 40 VAL NH . 50752 1 288 . 1 . 1 42 42 VAL HA H 1 4.119 0.001 . 1 . . . . . 40 VAL HA . 50752 1 289 . 1 . 1 42 42 VAL HB H 1 2.032 0.003 . 1 . . . . . 40 VAL HB . 50752 1 290 . 1 . 1 42 42 VAL C C 13 175.497 0.000 . 1 . . . . . 40 VAL CO . 50752 1 291 . 1 . 1 42 42 VAL CA C 13 62.108 0.015 . 1 . . . . . 40 VAL CA . 50752 1 292 . 1 . 1 42 42 VAL CB C 13 32.867 0.011 . 1 . . . . . 40 VAL CB . 50752 1 293 . 1 . 1 42 42 VAL N N 15 126.524 0.035 . 1 . . . . . 40 VAL N . 50752 1 294 . 1 . 1 43 43 ASN H H 1 8.682 0.001 . 1 . . . . . 41 ASN NH . 50752 1 295 . 1 . 1 43 43 ASN HA H 1 4.787 0.005 . 1 . . . . . 41 ASN HA . 50752 1 296 . 1 . 1 43 43 ASN HB2 H 1 2.817 0.002 . 2 . . . . . 41 ASN HB2 . 50752 1 297 . 1 . 1 43 43 ASN HB3 H 1 2.817 0.002 . 2 . . . . . 41 ASN HB3 . 50752 1 298 . 1 . 1 43 43 ASN C C 13 175.564 0.000 . 1 . . . . . 41 ASN CO . 50752 1 299 . 1 . 1 43 43 ASN CA C 13 53.111 0.010 . 1 . . . . . 41 ASN CA . 50752 1 300 . 1 . 1 43 43 ASN CB C 13 39.073 0.030 . 1 . . . . . 41 ASN CB . 50752 1 301 . 1 . 1 43 43 ASN N N 15 124.280 0.023 . 1 . . . . . 41 ASN N . 50752 1 302 . 1 . 1 44 44 THR H H 1 8.369 0.002 . 1 . . . . . 42 THR NH . 50752 1 303 . 1 . 1 44 44 THR HA H 1 4.309 0.000 . 1 . . . . . 42 THR HA . 50752 1 304 . 1 . 1 44 44 THR HB H 1 4.282 0.000 . 1 . . . . . 42 THR HB . 50752 1 305 . 1 . 1 44 44 THR C C 13 174.521 0.000 . 1 . . . . . 42 THR CO . 50752 1 306 . 1 . 1 44 44 THR CA C 13 62.140 0.042 . 1 . . . . . 42 THR CA . 50752 1 307 . 1 . 1 44 44 THR CB C 13 69.450 0.023 . 1 . . . . . 42 THR CB . 50752 1 308 . 1 . 1 44 44 THR N N 15 115.492 0.023 . 1 . . . . . 42 THR N . 50752 1 309 . 1 . 1 45 45 ASP H H 1 8.467 0.002 . 1 . . . . . 43 ASP NH . 50752 1 310 . 1 . 1 45 45 ASP HA H 1 4.659 0.010 . 1 . . . . . 43 ASP HA . 50752 1 311 . 1 . 1 45 45 ASP HB2 H 1 2.731 0.005 . 2 . . . . . 43 ASP HB2 . 50752 1 312 . 1 . 1 45 45 ASP HB3 H 1 2.731 0.005 . 2 . . . . . 43 ASP HB3 . 50752 1 313 . 1 . 1 45 45 ASP C C 13 176.432 0.000 . 1 . . . . . 43 ASP CO . 50752 1 314 . 1 . 1 45 45 ASP CA C 13 54.741 0.002 . 1 . . . . . 43 ASP CA . 50752 1 315 . 1 . 1 45 45 ASP CB C 13 40.639 0.019 . 1 . . . . . 43 ASP CB . 50752 1 316 . 1 . 1 45 45 ASP N N 15 122.921 0.023 . 1 . . . . . 43 ASP N . 50752 1 317 . 1 . 1 46 46 THR H H 1 8.107 0.002 . 1 . . . . . 44 THR NH . 50752 1 318 . 1 . 1 46 46 THR HA H 1 4.278 0.039 . 1 . . . . . 44 THR HA . 50752 1 319 . 1 . 1 46 46 THR HB H 1 4.221 0.028 . 1 . . . . . 44 THR HB . 50752 1 320 . 1 . 1 46 46 THR CA C 13 62.120 0.028 . 1 . . . . . 44 THR CA . 50752 1 321 . 1 . 1 46 46 THR CB C 13 69.654 0.062 . 1 . . . . . 44 THR CB . 50752 1 322 . 1 . 1 46 46 THR N N 15 114.874 0.028 . 1 . . . . . 44 THR N . 50752 1 323 . 1 . 1 47 47 LEU H H 1 8.243 0.002 . 1 . . . . . 45 LEU NH . 50752 1 324 . 1 . 1 47 47 LEU HA H 1 4.296 0.006 . 1 . . . . . 45 LEU HA . 50752 1 325 . 1 . 1 47 47 LEU HB2 H 1 1.603 0.008 . 2 . . . . . 45 LEU HB2 . 50752 1 326 . 1 . 1 47 47 LEU HB3 H 1 1.603 0.008 . 2 . . . . . 45 LEU HB3 . 50752 1 327 . 1 . 1 47 47 LEU C C 13 177.556 0.000 . 1 . . . . . 45 LEU CO . 50752 1 328 . 1 . 1 47 47 LEU CA C 13 55.395 0.101 . 1 . . . . . 45 LEU CA . 50752 1 329 . 1 . 1 47 47 LEU CB C 13 42.189 0.052 . 1 . . . . . 45 LEU CB . 50752 1 330 . 1 . 1 47 47 LEU N N 15 124.832 0.021 . 1 . . . . . 45 LEU N . 50752 1 331 . 1 . 1 48 48 GLU H H 1 8.300 0.002 . 1 . . . . . 46 GLU NH . 50752 1 332 . 1 . 1 48 48 GLU HA H 1 4.260 0.000 . 1 . . . . . 46 GLU HA . 50752 1 333 . 1 . 1 48 48 GLU HB2 H 1 1.898 0.000 . 2 . . . . . 46 GLU HB2 . 50752 1 334 . 1 . 1 48 48 GLU HB3 H 1 1.992 0.000 . 2 . . . . . 46 GLU HB3 . 50752 1 335 . 1 . 1 48 48 GLU C C 13 175.543 0.000 . 1 . . . . . 46 GLU CO . 50752 1 336 . 1 . 1 48 48 GLU CA C 13 55.885 0.022 . 1 . . . . . 46 GLU CA . 50752 1 337 . 1 . 1 48 48 GLU CB C 13 29.744 0.050 . 1 . . . . . 46 GLU CB . 50752 1 338 . 1 . 1 48 48 GLU N N 15 121.809 0.053 . 1 . . . . . 46 GLU N . 50752 1 339 . 1 . 1 49 49 ALA H H 1 8.366 0.002 . 1 . . . . . 47 ALA NH . 50752 1 340 . 1 . 1 49 49 ALA HA H 1 4.581 0.000 . 1 . . . . . 47 ALA HA . 50752 1 341 . 1 . 1 49 49 ALA HB1 H 1 1.352 0.000 . 1 . . . . . 47 ALA HB1 . 50752 1 342 . 1 . 1 49 49 ALA HB2 H 1 1.352 0.000 . 1 . . . . . 47 ALA HB2 . 50752 1 343 . 1 . 1 49 49 ALA HB3 H 1 1.352 0.000 . 1 . . . . . 47 ALA HB3 . 50752 1 344 . 1 . 1 49 49 ALA CA C 13 50.585 0.000 . 1 . . . . . 47 ALA CA . 50752 1 345 . 1 . 1 49 49 ALA CB C 13 18.107 0.000 . 1 . . . . . 47 ALA CB . 50752 1 346 . 1 . 1 49 49 ALA N N 15 127.190 0.039 . 1 . . . . . 47 ALA N . 50752 1 347 . 1 . 1 50 50 PRO HA H 1 4.418 0.000 . 1 . . . . . 48 PRO HA . 50752 1 348 . 1 . 1 50 50 PRO HB2 H 1 1.826 0.000 . 2 . . . . . 48 PRO HB2 . 50752 1 349 . 1 . 1 50 50 PRO HB3 H 1 2.262 0.000 . 2 . . . . . 48 PRO HB3 . 50752 1 350 . 1 . 1 50 50 PRO C C 13 177.643 0.000 . 1 . . . . . 48 PRO CO . 50752 1 351 . 1 . 1 50 50 PRO CA C 13 63.676 0.180 . 1 . . . . . 48 PRO CA . 50752 1 352 . 1 . 1 50 50 PRO CB C 13 31.784 0.135 . 1 . . . . . 48 PRO CB . 50752 1 353 . 1 . 1 51 51 GLY H H 1 8.599 0.003 . 1 . . . . . 49 GLY NH . 50752 1 354 . 1 . 1 51 51 GLY HA2 H 1 3.911 0.000 . 2 . . . . . 49 GLY HA2 . 50752 1 355 . 1 . 1 51 51 GLY HA3 H 1 3.911 0.000 . 2 . . . . . 49 GLY HA3 . 50752 1 356 . 1 . 1 51 51 GLY C C 13 174.158 0.000 . 1 . . . . . 49 GLY CO . 50752 1 357 . 1 . 1 51 51 GLY CA C 13 45.292 0.047 . 1 . . . . . 49 GLY CA . 50752 1 358 . 1 . 1 51 51 GLY N N 15 110.064 0.031 . 1 . . . . . 49 GLY N . 50752 1 359 . 1 . 1 52 52 TYR H H 1 8.025 0.003 . 1 . . . . . 50 TYR NH . 50752 1 360 . 1 . 1 52 52 TYR HA H 1 4.507 0.001 . 1 . . . . . 50 TYR HA . 50752 1 361 . 1 . 1 52 52 TYR HB2 H 1 3.019 0.000 . 2 . . . . . 50 TYR HB2 . 50752 1 362 . 1 . 1 52 52 TYR HB3 H 1 3.019 0.000 . 2 . . . . . 50 TYR HB3 . 50752 1 363 . 1 . 1 52 52 TYR C C 13 175.733 0.000 . 1 . . . . . 50 TYR CO . 50752 1 364 . 1 . 1 52 52 TYR CA C 13 58.465 0.179 . 1 . . . . . 50 TYR CA . 50752 1 365 . 1 . 1 52 52 TYR CB C 13 38.831 0.029 . 1 . . . . . 50 TYR CB . 50752 1 366 . 1 . 1 52 52 TYR N N 15 120.619 0.018 . 1 . . . . . 50 TYR N . 50752 1 367 . 1 . 1 53 53 GLU H H 1 8.442 0.002 . 1 . . . . . 51 GLU NH . 50752 1 368 . 1 . 1 53 53 GLU HA H 1 4.220 0.000 . 1 . . . . . 51 GLU HA . 50752 1 369 . 1 . 1 53 53 GLU HB2 H 1 1.940 0.000 . 2 . . . . . 51 GLU HB2 . 50752 1 370 . 1 . 1 53 53 GLU HB3 H 1 1.940 0.000 . 2 . . . . . 51 GLU HB3 . 50752 1 371 . 1 . 1 53 53 GLU C C 13 175.789 0.000 . 1 . . . . . 51 GLU CO . 50752 1 372 . 1 . 1 53 53 GLU CA C 13 56.329 0.005 . 1 . . . . . 51 GLU CA . 50752 1 373 . 1 . 1 53 53 GLU CB C 13 29.686 0.022 . 1 . . . . . 51 GLU CB . 50752 1 374 . 1 . 1 53 53 GLU N N 15 122.788 0.052 . 1 . . . . . 51 GLU N . 50752 1 375 . 1 . 1 54 54 LEU H H 1 8.202 0.002 . 1 . . . . . 52 LEU NH . 50752 1 376 . 1 . 1 54 54 LEU HA H 1 4.295 0.000 . 1 . . . . . 52 LEU HA . 50752 1 377 . 1 . 1 54 54 LEU HB2 H 1 1.596 0.000 . 2 . . . . . 52 LEU HB2 . 50752 1 378 . 1 . 1 54 54 LEU HB3 H 1 1.596 0.000 . 2 . . . . . 52 LEU HB3 . 50752 1 379 . 1 . 1 54 54 LEU CA C 13 55.274 0.000 . 1 . . . . . 52 LEU CA . 50752 1 380 . 1 . 1 54 54 LEU CB C 13 42.412 0.000 . 1 . . . . . 52 LEU CB . 50752 1 381 . 1 . 1 54 54 LEU N N 15 123.744 0.030 . 1 . . . . . 52 LEU N . 50752 1 382 . 1 . 1 55 55 GLN HA H 1 4.333 0.000 . 1 . . . . . 53 GLN HA . 50752 1 383 . 1 . 1 55 55 GLN HB2 H 1 2.035 0.000 . 2 . . . . . 53 GLN HB2 . 50752 1 384 . 1 . 1 55 55 GLN HB3 H 1 2.035 0.000 . 2 . . . . . 53 GLN HB3 . 50752 1 385 . 1 . 1 55 55 GLN C C 13 175.934 0.000 . 1 . . . . . 53 GLN CO . 50752 1 386 . 1 . 1 55 55 GLN CA C 13 55.862 0.000 . 1 . . . . . 53 GLN CA . 50752 1 387 . 1 . 1 55 55 GLN CB C 13 29.396 0.000 . 1 . . . . . 53 GLN CB . 50752 1 388 . 1 . 1 56 56 VAL H H 1 8.316 0.002 . 1 . . . . . 54 VAL NH . 50752 1 389 . 1 . 1 56 56 VAL HA H 1 4.111 0.000 . 1 . . . . . 54 VAL HA . 50752 1 390 . 1 . 1 56 56 VAL HB H 1 2.075 0.000 . 1 . . . . . 54 VAL HB . 50752 1 391 . 1 . 1 56 56 VAL C C 13 176.002 0.000 . 1 . . . . . 54 VAL CO . 50752 1 392 . 1 . 1 56 56 VAL CA C 13 62.284 0.007 . 1 . . . . . 54 VAL CA . 50752 1 393 . 1 . 1 56 56 VAL CB C 13 32.711 0.079 . 1 . . . . . 54 VAL CB . 50752 1 394 . 1 . 1 56 56 VAL N N 15 122.224 0.068 . 1 . . . . . 54 VAL N . 50752 1 395 . 1 . 1 57 57 ASN H H 1 8.701 0.001 . 1 . . . . . 55 ASN NH . 50752 1 396 . 1 . 1 57 57 ASN HA H 1 4.751 0.000 . 1 . . . . . 55 ASN HA . 50752 1 397 . 1 . 1 57 57 ASN HB2 H 1 2.817 0.000 . 2 . . . . . 55 ASN HB2 . 50752 1 398 . 1 . 1 57 57 ASN HB3 H 1 2.817 0.000 . 2 . . . . . 55 ASN HB3 . 50752 1 399 . 1 . 1 57 57 ASN C C 13 175.714 0.000 . 1 . . . . . 55 ASN CO . 50752 1 400 . 1 . 1 57 57 ASN CA C 13 53.206 0.007 . 1 . . . . . 55 ASN CA . 50752 1 401 . 1 . 1 57 57 ASN CB C 13 39.066 0.014 . 1 . . . . . 55 ASN CB . 50752 1 402 . 1 . 1 57 57 ASN N N 15 122.871 0.025 . 1 . . . . . 55 ASN N . 50752 1 403 . 1 . 1 58 58 GLY H H 1 8.506 0.004 . 1 . . . . . 56 GLY NH . 50752 1 404 . 1 . 1 58 58 GLY HA2 H 1 4.026 0.016 . 2 . . . . . 56 GLY HA2 . 50752 1 405 . 1 . 1 58 58 GLY HA3 H 1 4.026 0.016 . 2 . . . . . 56 GLY HA3 . 50752 1 406 . 1 . 1 58 58 GLY C C 13 174.455 0.000 . 1 . . . . . 56 GLY CO . 50752 1 407 . 1 . 1 58 58 GLY CA C 13 45.450 0.092 . 1 . . . . . 56 GLY CA . 50752 1 408 . 1 . 1 58 58 GLY N N 15 110.297 0.057 . 1 . . . . . 56 GLY N . 50752 1 409 . 1 . 1 59 59 THR H H 1 8.208 0.002 . 1 . . . . . 57 THR NH . 50752 1 410 . 1 . 1 59 59 THR HA H 1 4.343 0.035 . 1 . . . . . 57 THR HA . 50752 1 411 . 1 . 1 59 59 THR HB H 1 4.332 0.000 . 1 . . . . . 57 THR HB . 50752 1 412 . 1 . 1 59 59 THR C C 13 174.899 0.000 . 1 . . . . . 57 THR CO . 50752 1 413 . 1 . 1 59 59 THR CA C 13 62.210 0.213 . 1 . . . . . 57 THR CA . 50752 1 414 . 1 . 1 59 59 THR CB C 13 69.862 0.055 . 1 . . . . . 57 THR CB . 50752 1 415 . 1 . 1 59 59 THR N N 15 113.814 0.039 . 1 . . . . . 57 THR N . 50752 1 416 . 1 . 1 60 60 GLU H H 1 8.638 0.001 . 1 . . . . . 58 GLU NH . 50752 1 417 . 1 . 1 60 60 GLU HA H 1 4.295 0.007 . 1 . . . . . 58 GLU HA . 50752 1 418 . 1 . 1 60 60 GLU HB2 H 1 2.046 0.009 . 2 . . . . . 58 GLU HB2 . 50752 1 419 . 1 . 1 60 60 GLU HB3 H 1 2.046 0.009 . 2 . . . . . 58 GLU HB3 . 50752 1 420 . 1 . 1 60 60 GLU C C 13 176.984 0.000 . 1 . . . . . 58 GLU CO . 50752 1 421 . 1 . 1 60 60 GLU CA C 13 57.021 0.007 . 1 . . . . . 58 GLU CA . 50752 1 422 . 1 . 1 60 60 GLU CB C 13 29.436 0.003 . 1 . . . . . 58 GLU CB . 50752 1 423 . 1 . 1 60 60 GLU N N 15 123.677 0.033 . 1 . . . . . 58 GLU N . 50752 1 424 . 1 . 1 61 61 GLY H H 1 8.515 0.004 . 1 . . . . . 59 GLY NH . 50752 1 425 . 1 . 1 61 61 GLY HA2 H 1 3.970 0.014 . 2 . . . . . 59 GLY HA2 . 50752 1 426 . 1 . 1 61 61 GLY HA3 H 1 3.970 0.014 . 2 . . . . . 59 GLY HA3 . 50752 1 427 . 1 . 1 61 61 GLY C C 13 174.181 0.000 . 1 . . . . . 59 GLY CO . 50752 1 428 . 1 . 1 61 61 GLY CA C 13 45.238 0.061 . 1 . . . . . 59 GLY CA . 50752 1 429 . 1 . 1 61 61 GLY N N 15 110.486 0.051 . 1 . . . . . 59 GLY N . 50752 1 430 . 1 . 1 62 62 GLU H H 1 8.267 0.002 . 1 . . . . . 60 GLU NH . 50752 1 431 . 1 . 1 62 62 GLU HA H 1 4.308 0.007 . 1 . . . . . 60 GLU HA . 50752 1 432 . 1 . 1 62 62 GLU HB2 H 1 2.023 0.000 . 2 . . . . . 60 GLU HB2 . 50752 1 433 . 1 . 1 62 62 GLU HB3 H 1 2.023 0.000 . 2 . . . . . 60 GLU HB3 . 50752 1 434 . 1 . 1 62 62 GLU C C 13 176.531 0.000 . 1 . . . . . 60 GLU CO . 50752 1 435 . 1 . 1 62 62 GLU CA C 13 56.704 0.176 . 1 . . . . . 60 GLU CA . 50752 1 436 . 1 . 1 62 62 GLU CB C 13 29.579 0.096 . 1 . . . . . 60 GLU CB . 50752 1 437 . 1 . 1 62 62 GLU N N 15 120.893 0.033 . 1 . . . . . 60 GLU N . 50752 1 438 . 1 . 1 63 63 MET H H 1 8.474 0.001 . 1 . . . . . 61 MET NH . 50752 1 439 . 1 . 1 63 63 MET HA H 1 4.426 0.000 . 1 . . . . . 61 MET HA . 50752 1 440 . 1 . 1 63 63 MET HB2 H 1 1.969 0.000 . 2 . . . . . 61 MET HB2 . 50752 1 441 . 1 . 1 63 63 MET HB3 H 1 1.969 0.000 . 2 . . . . . 61 MET HB3 . 50752 1 442 . 1 . 1 63 63 MET CA C 13 56.058 0.000 . 1 . . . . . 61 MET CA . 50752 1 443 . 1 . 1 63 63 MET CB C 13 32.757 0.000 . 1 . . . . . 61 MET CB . 50752 1 444 . 1 . 1 63 63 MET N N 15 121.822 0.037 . 1 . . . . . 61 MET N . 50752 1 445 . 1 . 1 64 64 GLU HA H 1 4.279 0.000 . 1 . . . . . 62 GLU HA . 50752 1 446 . 1 . 1 64 64 GLU HB2 H 1 1.952 0.000 . 2 . . . . . 62 GLU HB2 . 50752 1 447 . 1 . 1 64 64 GLU HB3 H 1 1.952 0.000 . 2 . . . . . 62 GLU HB3 . 50752 1 448 . 1 . 1 64 64 GLU C C 13 175.929 0.000 . 1 . . . . . 62 GLU CO . 50752 1 449 . 1 . 1 64 64 GLU CA C 13 56.480 0.000 . 1 . . . . . 62 GLU CA . 50752 1 450 . 1 . 1 64 64 GLU CB C 13 29.567 0.000 . 1 . . . . . 62 GLU CB . 50752 1 451 . 1 . 1 65 65 TYR H H 1 8.286 0.001 . 1 . . . . . 63 TYR NH . 50752 1 452 . 1 . 1 65 65 TYR HA H 1 4.556 0.003 . 1 . . . . . 63 TYR HA . 50752 1 453 . 1 . 1 65 65 TYR HB2 H 1 2.984 0.008 . 2 . . . . . 63 TYR HB2 . 50752 1 454 . 1 . 1 65 65 TYR HB3 H 1 2.984 0.008 . 2 . . . . . 63 TYR HB3 . 50752 1 455 . 1 . 1 65 65 TYR C C 13 175.758 0.000 . 1 . . . . . 63 TYR CO . 50752 1 456 . 1 . 1 65 65 TYR CA C 13 58.273 0.006 . 1 . . . . . 63 TYR CA . 50752 1 457 . 1 . 1 65 65 TYR CB C 13 38.903 0.032 . 1 . . . . . 63 TYR CB . 50752 1 458 . 1 . 1 65 65 TYR N N 15 121.541 0.023 . 1 . . . . . 63 TYR N . 50752 1 459 . 1 . 1 66 66 GLU H H 1 8.279 0.001 . 1 . . . . . 64 GLU NH . 50752 1 460 . 1 . 1 66 66 GLU HA H 1 4.239 0.000 . 1 . . . . . 64 GLU HA . 50752 1 461 . 1 . 1 66 66 GLU HB2 H 1 1.948 0.000 . 2 . . . . . 64 GLU HB2 . 50752 1 462 . 1 . 1 66 66 GLU HB3 H 1 1.948 0.000 . 2 . . . . . 64 GLU HB3 . 50752 1 463 . 1 . 1 66 66 GLU C C 13 176.258 0.000 . 1 . . . . . 64 GLU CO . 50752 1 464 . 1 . 1 66 66 GLU CA C 13 56.265 0.000 . 1 . . . . . 64 GLU CA . 50752 1 465 . 1 . 1 66 66 GLU CB C 13 29.893 0.000 . 1 . . . . . 64 GLU CB . 50752 1 466 . 1 . 1 66 66 GLU N N 15 122.835 0.024 . 1 . . . . . 64 GLU N . 50752 1 467 . 1 . 1 67 67 GLU HA H 1 4.254 0.000 . 1 . . . . . 65 GLU HA . 50752 1 468 . 1 . 1 67 67 GLU HB2 H 1 2.024 0.000 . 2 . . . . . 65 GLU HB2 . 50752 1 469 . 1 . 1 67 67 GLU HB3 H 1 2.024 0.000 . 2 . . . . . 65 GLU HB3 . 50752 1 470 . 1 . 1 67 67 GLU C C 13 176.416 0.000 . 1 . . . . . 65 GLU CO . 50752 1 471 . 1 . 1 67 67 GLU CA C 13 56.585 0.000 . 1 . . . . . 65 GLU CA . 50752 1 472 . 1 . 1 67 67 GLU CB C 13 29.542 0.000 . 1 . . . . . 65 GLU CB . 50752 1 473 . 1 . 1 68 68 ILE H H 1 8.300 0.001 . 1 . . . . . 66 ILE NH . 50752 1 474 . 1 . 1 68 68 ILE HA H 1 4.192 0.007 . 1 . . . . . 66 ILE HA . 50752 1 475 . 1 . 1 68 68 ILE HB H 1 1.869 0.004 . 1 . . . . . 66 ILE HB . 50752 1 476 . 1 . 1 68 68 ILE C C 13 176.541 0.000 . 1 . . . . . 66 ILE CO . 50752 1 477 . 1 . 1 68 68 ILE CA C 13 61.608 0.055 . 1 . . . . . 66 ILE CA . 50752 1 478 . 1 . 1 68 68 ILE CB C 13 38.616 0.049 . 1 . . . . . 66 ILE CB . 50752 1 479 . 1 . 1 68 68 ILE N N 15 123.138 0.025 . 1 . . . . . 66 ILE N . 50752 1 480 . 1 . 1 69 69 THR H H 1 8.309 0.002 . 1 . . . . . 67 THR NH . 50752 1 481 . 1 . 1 69 69 THR HA H 1 4.275 0.000 . 1 . . . . . 67 THR HA . 50752 1 482 . 1 . 1 69 69 THR HB H 1 4.149 0.000 . 1 . . . . . 67 THR HB . 50752 1 483 . 1 . 1 69 69 THR C C 13 174.464 0.000 . 1 . . . . . 67 THR CO . 50752 1 484 . 1 . 1 69 69 THR CA C 13 62.171 0.005 . 1 . . . . . 67 THR CA . 50752 1 485 . 1 . 1 69 69 THR CB C 13 69.632 0.055 . 1 . . . . . 67 THR CB . 50752 1 486 . 1 . 1 69 69 THR N N 15 119.642 0.027 . 1 . . . . . 67 THR N . 50752 1 487 . 1 . 1 70 70 LEU H H 1 8.312 0.001 . 1 . . . . . 68 LEU NH . 50752 1 488 . 1 . 1 70 70 LEU HA H 1 4.305 0.047 . 1 . . . . . 68 LEU HA . 50752 1 489 . 1 . 1 70 70 LEU HB2 H 1 1.581 0.041 . 2 . . . . . 68 LEU HB2 . 50752 1 490 . 1 . 1 70 70 LEU HB3 H 1 1.581 0.041 . 2 . . . . . 68 LEU HB3 . 50752 1 491 . 1 . 1 70 70 LEU C C 13 177.204 0.000 . 1 . . . . . 68 LEU CO . 50752 1 492 . 1 . 1 70 70 LEU CA C 13 55.174 0.022 . 1 . . . . . 68 LEU CA . 50752 1 493 . 1 . 1 70 70 LEU CB C 13 42.357 0.096 . 1 . . . . . 68 LEU CB . 50752 1 494 . 1 . 1 70 70 LEU N N 15 125.613 0.024 . 1 . . . . . 68 LEU N . 50752 1 495 . 1 . 1 71 71 GLU H H 1 8.427 0.009 . 1 . . . . . 69 GLU NH . 50752 1 496 . 1 . 1 71 71 GLU HA H 1 4.290 0.010 . 1 . . . . . 69 GLU HA . 50752 1 497 . 1 . 1 71 71 GLU HB2 H 1 2.008 0.000 . 2 . . . . . 69 GLU HB2 . 50752 1 498 . 1 . 1 71 71 GLU HB3 H 1 2.008 0.000 . 2 . . . . . 69 GLU HB3 . 50752 1 499 . 1 . 1 71 71 GLU C C 13 176.258 0.000 . 1 . . . . . 69 GLU CO . 50752 1 500 . 1 . 1 71 71 GLU CA C 13 56.545 0.046 . 1 . . . . . 69 GLU CA . 50752 1 501 . 1 . 1 71 71 GLU CB C 13 29.895 0.312 . 1 . . . . . 69 GLU CB . 50752 1 502 . 1 . 1 71 71 GLU N N 15 122.106 0.134 . 1 . . . . . 69 GLU N . 50752 1 503 . 1 . 1 72 72 ARG H H 1 8.433 0.003 . 1 . . . . . 70 ARG NH . 50752 1 504 . 1 . 1 72 72 ARG HA H 1 4.368 0.005 . 1 . . . . . 70 ARG HA . 50752 1 505 . 1 . 1 72 72 ARG HB2 H 1 1.755 0.000 . 2 . . . . . 70 ARG HB2 . 50752 1 506 . 1 . 1 72 72 ARG HB3 H 1 1.919 0.000 . 2 . . . . . 70 ARG HB3 . 50752 1 507 . 1 . 1 72 72 ARG C C 13 175.877 0.000 . 1 . . . . . 70 ARG CO . 50752 1 508 . 1 . 1 72 72 ARG CA C 13 56.277 0.193 . 1 . . . . . 70 ARG CA . 50752 1 509 . 1 . 1 72 72 ARG CB C 13 30.918 0.045 . 1 . . . . . 70 ARG CB . 50752 1 510 . 1 . 1 72 72 ARG N N 15 123.092 0.089 . 1 . . . . . 70 ARG N . 50752 1 511 . 1 . 1 73 73 GLY H H 1 8.144 0.001 . 1 . . . . . 71 GLY NH . 50752 1 512 . 1 . 1 73 73 GLY HA2 H 1 3.772 0.000 . 2 . . . . . 71 GLY HA2 . 50752 1 513 . 1 . 1 73 73 GLY HA3 H 1 3.772 0.000 . 2 . . . . . 71 GLY HA3 . 50752 1 514 . 1 . 1 73 73 GLY CA C 13 45.922 0.000 . 1 . . . . . 71 GLY CA . 50752 1 515 . 1 . 1 73 73 GLY N N 15 116.494 0.037 . 1 . . . . . 71 GLY N . 50752 1 stop_ save_