data_52545 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52545 _Entry.Title ; NMR chemical shifts for a 37-residue peptide corresponding to exon-5 of murine ameloblastin (AB2) in the presence of 20% deuterated dodecylphosphocholine (dPC). ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-10 _Entry.Accession_date 2024-07-10 _Entry.Last_release_date 2024-07-11 _Entry.Original_release_date 2024-07-11 _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 Garry Buchko . W. . 0000-0002-3639-1061 52545 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52545 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 52545 '15N chemical shifts' 39 52545 '1H chemical shifts' 177 52545 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 . . 2024-08-12 . original BMRB . 52545 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52546 'NMR chemical shifts for a 37-residue peptide corresponding to exon-5 of murine ameloblastin (AB2) free in solution at pH 6.3.' 52545 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52545 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Ameloblastin binding to biomimetic models of cell membranes - a continuum of intrinsic disorder ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Archives of Oral Biology' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Garry Buchko . W. . . 52545 1 2 Natalie Kegulian . C. . . 52545 1 3 Janet Moradian-Oldak . . . . 52545 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ameloblastin, amelogenesis, enamel formation, biomineralization, transient structure, lipids' 52545 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52545 _Assembly.ID 1 _Assembly.Name AB37*-20dPC _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 AB37*-20dPC 1 $entity_1 . . yes native no no . . 'In 20% deuterated dodecylphosphocholine' 52545 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52545 _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 ; GPGSYSRLGFGKALNSLWLH GLLPPHNSFPWIGPREHETQ Q ; _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 41 _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 . GLY . 52545 1 2 . PRO . 52545 1 3 . GLY . 52545 1 4 . SER . 52545 1 5 . TYR . 52545 1 6 . SER . 52545 1 7 . ARG . 52545 1 8 . LEU . 52545 1 9 . GLY . 52545 1 10 . PHE . 52545 1 11 . GLY . 52545 1 12 . LYS . 52545 1 13 . ALA . 52545 1 14 . LEU . 52545 1 15 . ASN . 52545 1 16 . SER . 52545 1 17 . LEU . 52545 1 18 . TRP . 52545 1 19 . LEU . 52545 1 20 . HIS . 52545 1 21 . GLY . 52545 1 22 . LEU . 52545 1 23 . LEU . 52545 1 24 . PRO . 52545 1 25 . PRO . 52545 1 26 . HIS . 52545 1 27 . ASN . 52545 1 28 . SER . 52545 1 29 . PHE . 52545 1 30 . PRO . 52545 1 31 . TRP . 52545 1 32 . ILE . 52545 1 33 . GLY . 52545 1 34 . PRO . 52545 1 35 . ARG . 52545 1 36 . GLU . 52545 1 37 . HIS . 52545 1 38 . GLU . 52545 1 39 . THR . 52545 1 40 . GLN . 52545 1 41 . GLN . 52545 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 52545 1 . PRO 2 2 52545 1 . GLY 3 3 52545 1 . SER 4 4 52545 1 . TYR 5 5 52545 1 . SER 6 6 52545 1 . ARG 7 7 52545 1 . LEU 8 8 52545 1 . GLY 9 9 52545 1 . PHE 10 10 52545 1 . GLY 11 11 52545 1 . LYS 12 12 52545 1 . ALA 13 13 52545 1 . LEU 14 14 52545 1 . ASN 15 15 52545 1 . SER 16 16 52545 1 . LEU 17 17 52545 1 . TRP 18 18 52545 1 . LEU 19 19 52545 1 . HIS 20 20 52545 1 . GLY 21 21 52545 1 . LEU 22 22 52545 1 . LEU 23 23 52545 1 . PRO 24 24 52545 1 . PRO 25 25 52545 1 . HIS 26 26 52545 1 . ASN 27 27 52545 1 . SER 28 28 52545 1 . PHE 29 29 52545 1 . PRO 30 30 52545 1 . TRP 31 31 52545 1 . ILE 32 32 52545 1 . GLY 33 33 52545 1 . PRO 34 34 52545 1 . ARG 35 35 52545 1 . GLU 36 36 52545 1 . HIS 37 37 52545 1 . GLU 38 38 52545 1 . THR 39 39 52545 1 . GLN 40 40 52545 1 . GLN 41 41 52545 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 52545 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 52545 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 52545 _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 . . pET32a(+) . . . 52545 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52545 _Sample.ID 1 _Sample.Name 20dPC _Sample.Type solution _Sample.Sub_type . _Sample.Details '25 mM sodium phosphate, 100 mM NaCl, 20 % deuterated dodecylphosphocholine, pH 6.3' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 AB37*-20dPC '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 52545 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52545 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52545 1 4 'deuterated dPC' 'natural abundance' . . . . . . 20 . . % . . . . 52545 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 52545 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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' 125 1 mM 52545 1 pH 6.3 0.1 pH 52545 1 pressure 1 . atm 52545 1 temperature 293 1 K 52545 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52545 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52545 1 processing . 52545 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 52545 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Hood _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52545 _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 . . . . . . . . . . . . . . . . . 52545 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52545 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52545 1 4 '3D C(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52545 1 5 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52545 1 6 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52545 1 7 '3D 1H-13C NOESY aliphatic3' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52545 1 8 '3D 1H-15N TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52545 1 9 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52545 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' ab37_cn_hires_d20pc_nhsqc.mat . 'Time-domain (raw spectral data)' . . 52545 1 3 '3D HNCACB' ab37c_dpc20_hncacb.mat . 'Time-domain (raw spectral data)' . . 52545 1 4 '3D C(CO)NH' ab37c_dpc20_gcconh.mat . 'Time-domain (raw spectral data)' . . 52545 1 6 '3D 1H-15N NOESY' ab37_pc20_n15ny.mat . 'Time-domain (raw spectral data)' . . 52545 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 52545 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52545 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52545 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52545 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 52545 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52545 1 2 '2D 1H-13C HSQC' . . . 52545 1 3 '3D HNCACB' . . . 52545 1 4 '3D C(CO)NH' . . . 52545 1 7 '3D 1H-13C NOESY aliphatic3' . . . 52545 1 9 '3D HNCO' . . . 52545 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 . . 52545 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 PRO HA H 1 4.44 0.02 . 1 . . . . . 2 PRO HA . 52545 1 2 . 1 . 1 2 2 PRO HB2 H 1 2.31 0.02 . 2 . . . . . 2 PRO HB2 . 52545 1 3 . 1 . 1 2 2 PRO HB3 H 1 2.00 0.02 . 2 . . . . . 2 PRO HB3 . 52545 1 4 . 1 . 1 2 2 PRO HD2 H 1 3.65 0.02 . 2 . . . . . 2 PRO HD2 . 52545 1 5 . 1 . 1 2 2 PRO HD3 H 1 3.60 0.02 . 2 . . . . . 2 PRO HD3 . 52545 1 6 . 1 . 1 2 2 PRO C C 13 177.0 0.2 . 1 . . . . . 2 PRO C . 52545 1 7 . 1 . 1 2 2 PRO CA C 13 63.5 0.2 . 1 . . . . . 2 PRO CA . 52545 1 8 . 1 . 1 2 2 PRO CB C 13 32.0 0.2 . 1 . . . . . 2 PRO CB . 52545 1 9 . 1 . 1 2 2 PRO CG C 13 26.9 0.2 . 1 . . . . . 2 PRO CG . 52545 1 10 . 1 . 1 2 2 PRO CD C 13 49.5 0.2 . 1 . . . . . 2 PRO CD . 52545 1 11 . 1 . 1 3 3 GLY H H 1 8.79 0.02 . 1 . . . . . 3 GLY H . 52545 1 12 . 1 . 1 3 3 GLY HA2 H 1 3.99 0.02 . 2 . . . . . 3 GLY HA2 . 52545 1 13 . 1 . 1 3 3 GLY HA3 H 1 3.99 0.02 . 2 . . . . . 3 GLY HA3 . 52545 1 14 . 1 . 1 3 3 GLY C C 13 174.2 0.2 . 1 . . . . . 3 GLY C . 52545 1 15 . 1 . 1 3 3 GLY CA C 13 45.4 0.2 . 1 . . . . . 3 GLY CA . 52545 1 16 . 1 . 1 3 3 GLY N N 15 109.0 0.2 . 1 . . . . . 3 GLY N . 52545 1 17 . 1 . 1 4 4 SER H H 1 8.22 0.02 . 1 . . . . . 4 SER H . 52545 1 18 . 1 . 1 4 4 SER HA H 1 4.39 0.02 . 1 . . . . . 4 SER HA . 52545 1 19 . 1 . 1 4 4 SER HB2 H 1 3.81 0.02 . 2 . . . . . 4 SER HB2 . 52545 1 20 . 1 . 1 4 4 SER HB3 H 1 3.81 0.02 . 2 . . . . . 4 SER HB3 . 52545 1 21 . 1 . 1 4 4 SER C C 13 174.4 0.2 . 1 . . . . . 4 SER C . 52545 1 22 . 1 . 1 4 4 SER CA C 13 59.0 0.2 . 1 . . . . . 4 SER CA . 52545 1 23 . 1 . 1 4 4 SER CB C 13 63.6 0.2 . 1 . . . . . 4 SER CB . 52545 1 24 . 1 . 1 4 4 SER N N 15 115.4 0.2 . 1 . . . . . 4 SER N . 52545 1 25 . 1 . 1 5 5 TYR H H 1 8.41 0.02 . 1 . . . . . 5 TYR H . 52545 1 26 . 1 . 1 5 5 TYR HA H 1 4.54 0.02 . 1 . . . . . 5 TYR HA . 52545 1 27 . 1 . 1 5 5 TYR HB2 H 1 3.08 0.02 . 2 . . . . . 5 TYR HB2 . 52545 1 28 . 1 . 1 5 5 TYR HB3 H 1 2.99 0.02 . 2 . . . . . 5 TYR HB3 . 52545 1 29 . 1 . 1 5 5 TYR HD1 H 1 7.12 0.02 . 3 . . . . . 5 TYR HD1 . 52545 1 30 . 1 . 1 5 5 TYR HD2 H 1 7.12 0.02 . 3 . . . . . 5 TYR HD2 . 52545 1 31 . 1 . 1 5 5 TYR C C 13 175.6 0.2 . 1 . . . . . 5 TYR C . 52545 1 32 . 1 . 1 5 5 TYR CA C 13 58.3 0.2 . 1 . . . . . 5 TYR CA . 52545 1 33 . 1 . 1 5 5 TYR CB C 13 38.3 0.2 . 1 . . . . . 5 TYR CB . 52545 1 34 . 1 . 1 5 5 TYR N N 15 121.0 0.2 . 1 . . . . . 5 TYR N . 52545 1 35 . 1 . 1 6 6 SER H H 1 8.22 0.02 . 1 . . . . . 6 SER H . 52545 1 36 . 1 . 1 6 6 SER HA H 1 4.54 0.02 . 1 . . . . . 6 SER HA . 52545 1 37 . 1 . 1 6 6 SER HB2 H 1 4.04 0.02 . 2 . . . . . 6 SER HB2 . 52545 1 38 . 1 . 1 6 6 SER HB3 H 1 3.89 0.02 . 2 . . . . . 6 SER HB3 . 52545 1 39 . 1 . 1 6 6 SER C C 13 174.8 0.2 . 1 . . . . . 6 SER C . 52545 1 40 . 1 . 1 6 6 SER CA C 13 58.5 0.2 . 1 . . . . . 6 SER CA . 52545 1 41 . 1 . 1 6 6 SER CB C 13 64.5 0.2 . 1 . . . . . 6 SER CB . 52545 1 42 . 1 . 1 6 6 SER N N 15 114.8 0.2 . 1 . . . . . 6 SER N . 52545 1 43 . 1 . 1 7 7 ARG H H 1 8.69 0.02 . 1 . . . . . 7 ARG H . 52545 1 44 . 1 . 1 7 7 ARG HA H 1 4.20 0.02 . 1 . . . . . 7 ARG HA . 52545 1 45 . 1 . 1 7 7 ARG HB2 H 1 1.85 0.02 . 2 . . . . . 7 ARG HB2 . 52545 1 46 . 1 . 1 7 7 ARG HB3 H 1 1.85 0.02 . 2 . . . . . 7 ARG HB3 . 52545 1 47 . 1 . 1 7 7 ARG HG2 H 1 1.70 0.02 . 2 . . . . . 7 ARG HG2 . 52545 1 48 . 1 . 1 7 7 ARG HG3 H 1 1.70 0.02 . 2 . . . . . 7 ARG HG3 . 52545 1 49 . 1 . 1 7 7 ARG HD2 H 1 3.23 0.02 . 2 . . . . . 7 ARG HD2 . 52545 1 50 . 1 . 1 7 7 ARG HD3 H 1 3.23 0.02 . 2 . . . . . 7 ARG HD3 . 52545 1 51 . 1 . 1 7 7 ARG HE H 1 7.61 0.02 . 1 . . . . . 7 ARG HE . 52545 1 52 . 1 . 1 7 7 ARG C C 13 177.2 0.2 . 1 . . . . . 7 ARG C . 52545 1 53 . 1 . 1 7 7 ARG CA C 13 58.1 0.2 . 1 . . . . . 7 ARG CA . 52545 1 54 . 1 . 1 7 7 ARG CB C 13 31.0 0.2 . 1 . . . . . 7 ARG CB . 52545 1 55 . 1 . 1 7 7 ARG CG C 13 27.6 0.2 . 1 . . . . . 7 ARG CG . 52545 1 56 . 1 . 1 7 7 ARG CD C 13 43.4 0.2 . 1 . . . . . 7 ARG CD . 52545 1 57 . 1 . 1 7 7 ARG N N 15 122.0 0.2 . 1 . . . . . 7 ARG N . 52545 1 58 . 1 . 1 7 7 ARG NE N 15 102.1 0.2 . 1 . . . . . 7 ARG NE . 52545 1 59 . 1 . 1 8 8 LEU H H 1 8.16 0.02 . 1 . . . . . 8 LEU H . 52545 1 60 . 1 . 1 8 8 LEU HA H 1 4.22 0.02 . 1 . . . . . 8 LEU HA . 52545 1 61 . 1 . 1 8 8 LEU HB2 H 1 1.71 0.02 . 2 . . . . . 8 LEU HB2 . 52545 1 62 . 1 . 1 8 8 LEU HB3 H 1 1.53 0.02 . 2 . . . . . 8 LEU HB3 . 52545 1 63 . 1 . 1 8 8 LEU HD11 H 1 0.96 0.02 . 2 . . . . . 8 LEU MD1 . 52545 1 64 . 1 . 1 8 8 LEU HD12 H 1 0.96 0.02 . 2 . . . . . 8 LEU MD1 . 52545 1 65 . 1 . 1 8 8 LEU HD13 H 1 0.96 0.02 . 2 . . . . . 8 LEU MD1 . 52545 1 66 . 1 . 1 8 8 LEU HD21 H 1 0.96 0.02 . 2 . . . . . 8 LEU MD2 . 52545 1 67 . 1 . 1 8 8 LEU HD22 H 1 0.96 0.02 . 2 . . . . . 8 LEU MD2 . 52545 1 68 . 1 . 1 8 8 LEU HD23 H 1 0.96 0.02 . 2 . . . . . 8 LEU MD2 . 52545 1 69 . 1 . 1 8 8 LEU C C 13 178.0 0.2 . 1 . . . . . 8 LEU C . 52545 1 70 . 1 . 1 8 8 LEU CA C 13 56.5 0.2 . 1 . . . . . 8 LEU CA . 52545 1 71 . 1 . 1 8 8 LEU CB C 13 41.9 0.2 . 1 . . . . . 8 LEU CB . 52545 1 72 . 1 . 1 8 8 LEU CD1 C 13 25.1 0.2 . 2 . . . . . 8 LEU CD1 . 52545 1 73 . 1 . 1 8 8 LEU CD2 C 13 23.7 0.2 . 2 . . . . . 8 LEU CD2 . 52545 1 74 . 1 . 1 8 8 LEU N N 15 119.5 0.2 . 1 . . . . . 8 LEU N . 52545 1 75 . 1 . 1 9 9 GLY H H 1 8.25 0.02 . 1 . . . . . 9 GLY H . 52545 1 76 . 1 . 1 9 9 GLY HA2 H 1 4.01 0.02 . 2 . . . . . 9 GLY HA2 . 52545 1 77 . 1 . 1 9 9 GLY HA3 H 1 3.92 0.02 . 2 . . . . . 9 GLY HA3 . 52545 1 78 . 1 . 1 9 9 GLY C C 13 175.5 0.2 . 1 . . . . . 9 GLY C . 52545 1 79 . 1 . 1 9 9 GLY CA C 13 46.3 0.2 . 1 . . . . . 9 GLY CA . 52545 1 80 . 1 . 1 9 9 GLY N N 15 107.1 0.2 . 1 . . . . . 9 GLY N . 52545 1 81 . 1 . 1 10 10 PHE H H 1 8.40 0.02 . 1 . . . . . 10 PHE H . 52545 1 82 . 1 . 1 10 10 PHE HB2 H 1 3.18 0.02 . 2 . . . . . 10 PHE HB2 . 52545 1 83 . 1 . 1 10 10 PHE HB3 H 1 3.18 0.02 . 2 . . . . . 10 PHE HB3 . 52545 1 84 . 1 . 1 10 10 PHE HD1 H 1 7.25 0.02 . 3 . . . . . 10 PHE HD1 . 52545 1 85 . 1 . 1 10 10 PHE HD2 H 1 7.25 0.02 . 3 . . . . . 10 PHE HD2 . 52545 1 86 . 1 . 1 10 10 PHE C C 13 176.9 0.2 . 1 . . . . . 10 PHE C . 52545 1 87 . 1 . 1 10 10 PHE CA C 13 60.1 0.2 . 1 . . . . . 10 PHE CA . 52545 1 88 . 1 . 1 10 10 PHE CB C 13 39.2 0.2 . 1 . . . . . 10 PHE CB . 52545 1 89 . 1 . 1 10 10 PHE N N 15 120.7 0.2 . 1 . . . . . 10 PHE N . 52545 1 90 . 1 . 1 11 11 GLY H H 1 8.71 0.02 . 1 . . . . . 11 GLY H . 52545 1 91 . 1 . 1 11 11 GLY HA2 H 1 4.02 0.02 . 2 . . . . . 11 GLY HA2 . 52545 1 92 . 1 . 1 11 11 GLY HA3 H 1 3.72 0.02 . 2 . . . . . 11 GLY HA3 . 52545 1 93 . 1 . 1 11 11 GLY C C 13 175.6 0.2 . 1 . . . . . 11 GLY C . 52545 1 94 . 1 . 1 11 11 GLY CA C 13 47.2 0.02 . 1 . . . . . 11 GLY CA . 52545 1 95 . 1 . 1 11 11 GLY N N 15 106.8 0.2 . 1 . . . . . 11 GLY N . 52545 1 96 . 1 . 1 12 12 LYS H H 1 8.16 0.02 . 1 . . . . . 12 LYS H . 52545 1 97 . 1 . 1 12 12 LYS HA H 1 4.17 0.02 . 1 . . . . . 12 LYS HA . 52545 1 98 . 1 . 1 12 12 LYS C C 13 178.7 0.2 . 1 . . . . . 12 LYS C . 52545 1 99 . 1 . 1 12 12 LYS N N 15 121.0 0.2 . 1 . . . . . 12 LYS N . 52545 1 100 . 1 . 1 13 13 ALA H H 1 8.06 0.02 . 1 . . . . . 13 ALA H . 52545 1 101 . 1 . 1 13 13 ALA HA H 1 4.18 0.02 . 1 . . . . . 13 ALA HA . 52545 1 102 . 1 . 1 13 13 ALA HB1 H 1 1.50 0.02 . 1 . . . . . 13 ALA MB . 52545 1 103 . 1 . 1 13 13 ALA HB2 H 1 1.50 0.02 . 1 . . . . . 13 ALA MB . 52545 1 104 . 1 . 1 13 13 ALA HB3 H 1 1.50 0.02 . 1 . . . . . 13 ALA MB . 52545 1 105 . 1 . 1 13 13 ALA C C 13 179.0 0.2 . 1 . . . . . 13 ALA C . 52545 1 106 . 1 . 1 13 13 ALA CA C 13 54.8 0.2 . 1 . . . . . 13 ALA CA . 52545 1 107 . 1 . 1 13 13 ALA CB C 13 18.4 0.2 . 1 . . . . . 13 ALA CB . 52545 1 108 . 1 . 1 13 13 ALA N N 15 122.1 0.2 . 1 . . . . . 13 ALA N . 52545 1 109 . 1 . 1 14 14 LEU H H 1 8.06 0.02 . 1 . . . . . 14 LEU H . 52545 1 110 . 1 . 1 14 14 LEU HA H 1 4.05 0.02 . 1 . . . . . 14 LEU HA . 52545 1 111 . 1 . 1 14 14 LEU HB2 H 1 1.77 0.02 . 2 . . . . . 14 LEU HB2 . 52545 1 112 . 1 . 1 14 14 LEU HB3 H 1 1.55 0.02 . 2 . . . . . 14 LEU HB3 . 52545 1 113 . 1 . 1 14 14 LEU HD11 H 1 0.86 0.02 . 2 . . . . . 14 LEU MD1 . 52545 1 114 . 1 . 1 14 14 LEU HD12 H 1 0.86 0.02 . 2 . . . . . 14 LEU MD1 . 52545 1 115 . 1 . 1 14 14 LEU HD13 H 1 0.86 0.02 . 2 . . . . . 14 LEU MD1 . 52545 1 116 . 1 . 1 14 14 LEU HD21 H 1 0.86 0.02 . 2 . . . . . 14 LEU MD2 . 52545 1 117 . 1 . 1 14 14 LEU HD22 H 1 0.86 0.02 . 2 . . . . . 14 LEU MD2 . 52545 1 118 . 1 . 1 14 14 LEU HD23 H 1 0.86 0.02 . 2 . . . . . 14 LEU MD2 . 52545 1 119 . 1 . 1 14 14 LEU C C 13 177.7 0.2 . 1 . . . . . 14 LEU C . 52545 1 120 . 1 . 1 14 14 LEU CA C 13 57.4 0.2 . 1 . . . . . 14 LEU CA . 52545 1 121 . 1 . 1 14 14 LEU CB C 13 41.4 0.2 . 1 . . . . . 14 LEU CB . 52545 1 122 . 1 . 1 14 14 LEU N N 15 122.1 0.2 . 1 . . . . . 14 LEU N . 52545 1 123 . 1 . 1 15 15 ASN H H 1 8.08 0.02 . 1 . . . . . 15 ASN H . 52545 1 124 . 1 . 1 15 15 ASN HA H 1 4.58 0.02 . 1 . . . . . 15 ASN HA . 52545 1 125 . 1 . 1 15 15 ASN HB2 H 1 2.88 0.02 . 2 . . . . . 15 ASN HB2 . 52545 1 126 . 1 . 1 15 15 ASN HB3 H 1 2.88 0.02 . 2 . . . . . 15 ASN HB3 . 52545 1 127 . 1 . 1 15 15 ASN HD21 H 1 7.70 0.02 . 2 . . . . . 15 ASN HD21 . 52545 1 128 . 1 . 1 15 15 ASN HD22 H 1 6.89 0.02 . 2 . . . . . 15 ASN HD22 . 52545 1 129 . 1 . 1 15 15 ASN C C 13 176.6 0.2 . 1 . . . . . 15 ASN C . 52545 1 130 . 1 . 1 15 15 ASN CB C 13 39.1 0.2 . 1 . . . . . 15 ASN CB . 52545 1 131 . 1 . 1 15 15 ASN N N 15 116.4 0.2 . 1 . . . . . 15 ASN N . 52545 1 132 . 1 . 1 15 15 ASN ND2 N 15 111.9 0.2 . 1 . . . . . 15 ASN ND2 . 52545 1 133 . 1 . 1 16 16 SER H H 1 8.11 0.02 . 1 . . . . . 16 SER H . 52545 1 134 . 1 . 1 16 16 SER HA H 1 4.34 0.02 . 1 . . . . . 16 SER HA . 52545 1 135 . 1 . 1 16 16 SER HB2 H 1 4.15 0.02 . 2 . . . . . 16 SER HB2 . 52545 1 136 . 1 . 1 16 16 SER HB3 H 1 4.05 0.02 . 2 . . . . . 16 SER HB3 . 52545 1 137 . 1 . 1 16 16 SER C C 13 176.4 0.2 . 1 . . . . . 16 SER C . 52545 1 138 . 1 . 1 16 16 SER CA C 13 61.8 0.2 . 1 . . . . . 16 SER CA . 52545 1 139 . 1 . 1 16 16 SER CB C 13 63.2 0.2 . 1 . . . . . 16 SER CB . 52545 1 140 . 1 . 1 16 16 SER N N 15 114.3 0.2 . 1 . . . . . 16 SER N . 52545 1 141 . 1 . 1 17 17 LEU H H 1 8.26 0.02 . 1 . . . . . 17 LEU H . 52545 1 142 . 1 . 1 17 17 LEU HB2 H 1 1.88 0.02 . 2 . . . . . 17 LEU HB2 . 52545 1 143 . 1 . 1 17 17 LEU HB3 H 1 1.65 0.02 . 2 . . . . . 17 LEU HB3 . 52545 1 144 . 1 . 1 17 17 LEU HD11 H 1 0.92 0.02 . 2 . . . . . 17 LEU MD1 . 52545 1 145 . 1 . 1 17 17 LEU HD12 H 1 0.92 0.02 . 2 . . . . . 17 LEU MD1 . 52545 1 146 . 1 . 1 17 17 LEU HD13 H 1 0.92 0.02 . 2 . . . . . 17 LEU MD1 . 52545 1 147 . 1 . 1 17 17 LEU HD21 H 1 0.92 0.02 . 2 . . . . . 17 LEU MD2 . 52545 1 148 . 1 . 1 17 17 LEU HD22 H 1 0.92 0.02 . 2 . . . . . 17 LEU MD2 . 52545 1 149 . 1 . 1 17 17 LEU HD23 H 1 0.92 0.02 . 2 . . . . . 17 LEU MD2 . 52545 1 150 . 1 . 1 17 17 LEU C C 13 178.3 0.2 . 1 . . . . . 17 LEU C . 52545 1 151 . 1 . 1 17 17 LEU CB C 13 41.8 0.2 . 1 . . . . . 17 LEU CB . 52545 1 152 . 1 . 1 17 17 LEU N N 15 123.1 0.2 . 1 . . . . . 17 LEU N . 52545 1 153 . 1 . 1 18 18 TRP H H 1 8.31 0.02 . 1 . . . . . 18 TRP H . 52545 1 154 . 1 . 1 18 18 TRP HA H 1 4.40 0.02 . 1 . . . . . 18 TRP HA . 52545 1 155 . 1 . 1 18 18 TRP HB2 H 1 3.48 0.02 . 2 . . . . . 18 TRP HB2 . 52545 1 156 . 1 . 1 18 18 TRP HB3 H 1 3.37 0.02 . 2 . . . . . 18 TRP HB3 . 52545 1 157 . 1 . 1 18 18 TRP HD1 H 1 7.25 0.02 . 1 . . . . . 18 TRP HD1 . 52545 1 158 . 1 . 1 18 18 TRP HE1 H 1 10.64 0.02 . 1 . . . . . 18 TRP HE1 . 52545 1 159 . 1 . 1 18 18 TRP HZ2 H 1 7.52 0.02 . 1 . . . . . 18 TRP HZ2 . 52545 1 160 . 1 . 1 18 18 TRP CB C 13 29.1 0.2 . 1 . . . . . 18 TRP CB . 52545 1 161 . 1 . 1 18 18 TRP N N 15 119.2 0.2 . 1 . . . . . 18 TRP N . 52545 1 162 . 1 . 1 18 18 TRP NE1 N 15 130.1 0.2 . 1 . . . . . 18 TRP NE1 . 52545 1 163 . 1 . 1 19 19 LEU H H 1 8.05 0.02 . 1 . . . . . 19 LEU H . 52545 1 164 . 1 . 1 19 19 LEU HA H 1 3.88 0.02 . 1 . . . . . 19 LEU HA . 52545 1 165 . 1 . 1 19 19 LEU C C 13 178.3 0.2 . 1 . . . . . 19 LEU C . 52545 1 166 . 1 . 1 19 19 LEU CA C 13 56.9 0.2 . 1 . . . . . 19 LEU CA . 52545 1 167 . 1 . 1 19 19 LEU CB C 13 42.0 0.2 . 1 . . . . . 19 LEU CB . 52545 1 168 . 1 . 1 19 19 LEU N N 15 119.1 0.2 . 1 . . . . . 19 LEU N . 52545 1 169 . 1 . 1 20 20 HIS H H 1 7.96 0.02 . 1 . . . . . 20 HIS H . 52545 1 170 . 1 . 1 20 20 HIS HA H 1 4.50 0.02 . 1 . . . . . 20 HIS HA . 52545 1 171 . 1 . 1 20 20 HIS HB2 H 1 3.41 0.02 . 2 . . . . . 20 HIS HB2 . 52545 1 172 . 1 . 1 20 20 HIS HB3 H 1 3.26 0.02 . 2 . . . . . 20 HIS HB3 . 52545 1 173 . 1 . 1 20 20 HIS C C 13 175.6 0.2 . 1 . . . . . 20 HIS C . 52545 1 174 . 1 . 1 20 20 HIS CA C 13 57.1 0.2 . 1 . . . . . 20 HIS CA . 52545 1 175 . 1 . 1 20 20 HIS CB C 13 29.3 0.2 . 1 . . . . . 20 HIS CB . 52545 1 176 . 1 . 1 20 20 HIS N N 15 114.3 0.2 . 1 . . . . . 20 HIS N . 52545 1 177 . 1 . 1 21 21 GLY H H 1 8.08 0.02 . 1 . . . . . 21 GLY H . 52545 1 178 . 1 . 1 21 21 GLY HA2 H 1 4.04 0.02 . 2 . . . . . 21 GLY HA2 . 52545 1 179 . 1 . 1 21 21 GLY HA3 H 1 3.83 0.02 . 2 . . . . . 21 GLY HA3 . 52545 1 180 . 1 . 1 21 21 GLY CA C 13 45.5 0.2 . 1 . . . . . 21 GLY CA . 52545 1 181 . 1 . 1 21 21 GLY N N 15 107.5 0.2 . 1 . . . . . 21 GLY N . 52545 1 182 . 1 . 1 22 22 LEU HB2 H 1 1.61 0.02 . 2 . . . . . 22 LEU HB2 . 52545 1 183 . 1 . 1 22 22 LEU HB3 H 1 1.61 0.02 . 2 . . . . . 22 LEU HB3 . 52545 1 184 . 1 . 1 22 22 LEU CB C 13 43.6 0.2 . 1 . . . . . 22 LEU CB . 52545 1 185 . 1 . 1 24 24 PRO C C 13 176.6 0.2 . 1 . . . . . 24 PRO C . 52545 1 186 . 1 . 1 25 25 PRO C C 13 174.2 0.2 . 1 . . . . . 25 PRO C . 52545 1 187 . 1 . 1 25 25 PRO CA C 13 63.0 0.2 . 1 . . . . . 25 PRO CA . 52545 1 188 . 1 . 1 26 26 HIS H H 1 8.51 0.02 . 1 . . . . . 26 HIS H . 52545 1 189 . 1 . 1 26 26 HIS HA H 1 4.56 0.02 . 1 . . . . . 26 HIS HA . 52545 1 190 . 1 . 1 26 26 HIS HB2 H 1 3.19 0.02 . 2 . . . . . 26 HIS HB2 . 52545 1 191 . 1 . 1 26 26 HIS HB3 H 1 3.19 0.02 . 2 . . . . . 26 HIS HB3 . 52545 1 192 . 1 . 1 26 26 HIS CA C 13 56.0 0.2 . 1 . . . . . 26 HIS CA . 52545 1 193 . 1 . 1 26 26 HIS CB C 13 29.1 0.2 . 1 . . . . . 26 HIS CB . 52545 1 194 . 1 . 1 26 26 HIS N N 15 117.4 0.2 . 1 . . . . . 26 HIS N . 52545 1 195 . 1 . 1 27 27 ASN H H 1 8.58 0.02 . 1 . . . . . 27 ASN H . 52545 1 196 . 1 . 1 27 27 ASN HA H 1 4.58 0.02 . 1 . . . . . 27 ASN HA . 52545 1 197 . 1 . 1 27 27 ASN HB2 H 1 2.75 0.02 . 2 . . . . . 27 ASN HB2 . 52545 1 198 . 1 . 1 27 27 ASN HB3 H 1 2.75 0.02 . 2 . . . . . 27 ASN HB3 . 52545 1 199 . 1 . 1 27 27 ASN HD21 H 1 7.66 0.02 . 2 . . . . . 27 ASN HD21 . 52545 1 200 . 1 . 1 27 27 ASN HD22 H 1 6.89 0.02 . 2 . . . . . 27 ASN HD22 . 52545 1 201 . 1 . 1 27 27 ASN C C 13 174.8 0.2 . 1 . . . . . 27 ASN C . 52545 1 202 . 1 . 1 27 27 ASN CA C 13 53.7 0.2 . 1 . . . . . 27 ASN CA . 52545 1 203 . 1 . 1 27 27 ASN CB C 13 38.6 0.2 . 1 . . . . . 27 ASN CB . 52545 1 204 . 1 . 1 27 27 ASN N N 15 117.7 0.2 . 1 . . . . . 27 ASN N . 52545 1 205 . 1 . 1 27 27 ASN ND2 N 15 112.3 0.2 . 1 . . . . . 27 ASN ND2 . 52545 1 206 . 1 . 1 28 28 SER H H 1 8.18 0.02 . 1 . . . . . 28 SER H . 52545 1 207 . 1 . 1 28 28 SER HA H 1 4.39 0.02 . 1 . . . . . 28 SER HA . 52545 1 208 . 1 . 1 28 28 SER HB2 H 1 3.74 0.02 . 2 . . . . . 28 SER HB2 . 52545 1 209 . 1 . 1 28 28 SER HB3 H 1 3.74 0.02 . 2 . . . . . 28 SER HB3 . 52545 1 210 . 1 . 1 28 28 SER C C 13 173.3 0.2 . 1 . . . . . 28 SER C . 52545 1 211 . 1 . 1 28 28 SER CA C 13 58.5 0.2 . 1 . . . . . 28 SER CA . 52545 1 212 . 1 . 1 28 28 SER CB C 13 63.5 0.2 . 1 . . . . . 28 SER CB . 52545 1 213 . 1 . 1 28 28 SER N N 15 114.5 0.2 . 1 . . . . . 28 SER N . 52545 1 214 . 1 . 1 29 29 PHE H H 1 8.28 0.02 . 1 . . . . . 29 PHE H . 52545 1 215 . 1 . 1 29 29 PHE HA H 1 4.67 0.02 . 1 . . . . . 29 PHE HA . 52545 1 216 . 1 . 1 29 29 PHE HB2 H 1 2.77 0.02 . 2 . . . . . 29 PHE HB2 . 52545 1 217 . 1 . 1 29 29 PHE HB3 H 1 2.61 0.02 . 2 . . . . . 29 PHE HB3 . 52545 1 218 . 1 . 1 29 29 PHE HD1 H 1 7.25 0.02 . 3 . . . . . 29 PHE HD1 . 52545 1 219 . 1 . 1 29 29 PHE HD2 H 1 7.25 0.02 . 3 . . . . . 29 PHE HD2 . 52545 1 220 . 1 . 1 29 29 PHE CA C 13 55.6 0.2 . 1 . . . . . 29 PHE CA . 52545 1 221 . 1 . 1 29 29 PHE CB C 13 38.9 0.2 . 1 . . . . . 29 PHE CB . 52545 1 222 . 1 . 1 29 29 PHE N N 15 121.5 0.2 . 1 . . . . . 29 PHE N . 52545 1 223 . 1 . 1 30 30 PRO C C 13 175.5 0.2 . 1 . . . . . 30 PRO C . 52545 1 224 . 1 . 1 31 31 TRP H H 1 7.48 0.02 . 1 . . . . . 31 TRP H . 52545 1 225 . 1 . 1 31 31 TRP HA H 1 4.39 0.02 . 1 . . . . . 31 TRP HA . 52545 1 226 . 1 . 1 31 31 TRP HB2 H 1 3.34 0.02 . 2 . . . . . 31 TRP HB2 . 52545 1 227 . 1 . 1 31 31 TRP HB3 H 1 3.34 0.02 . 2 . . . . . 31 TRP HB3 . 52545 1 228 . 1 . 1 31 31 TRP HD1 H 1 7.32 0.02 . 1 . . . . . 31 TRP HD1 . 52545 1 229 . 1 . 1 31 31 TRP HE1 H 1 10.78 0.02 . 1 . . . . . 31 TRP HE1 . 52545 1 230 . 1 . 1 31 31 TRP C C 13 175.5 0.2 . 1 . . . . . 31 TRP C . 52545 1 231 . 1 . 1 31 31 TRP CA C 13 58.3 0.2 . 1 . . . . . 31 TRP CA . 52545 1 232 . 1 . 1 31 31 TRP CB C 13 28.9 0.2 . 1 . . . . . 31 TRP CB . 52545 1 233 . 1 . 1 31 31 TRP N N 15 115.7 0.2 . 1 . . . . . 31 TRP N . 52545 1 234 . 1 . 1 31 31 TRP NE1 N 15 131.2 0.2 . 1 . . . . . 31 TRP NE1 . 52545 1 235 . 1 . 1 32 32 ILE H H 1 7.63 0.02 . 1 . . . . . 32 ILE H . 52545 1 236 . 1 . 1 32 32 ILE HA H 1 4.25 0.02 . 1 . . . . . 32 ILE HA . 52545 1 237 . 1 . 1 32 32 ILE HB H 1 1.89 0.02 . 1 . . . . . 32 ILE HB . 52545 1 238 . 1 . 1 32 32 ILE HG12 H 1 1.36 0.02 . 2 . . . . . 32 ILE HG12 . 52545 1 239 . 1 . 1 32 32 ILE HG13 H 1 1.07 0.02 . 2 . . . . . 32 ILE HG13 . 52545 1 240 . 1 . 1 32 32 ILE HG21 H 1 0.91 0.02 . 1 . . . . . 32 ILE MG . 52545 1 241 . 1 . 1 32 32 ILE HG22 H 1 0.91 0.02 . 1 . . . . . 32 ILE MG . 52545 1 242 . 1 . 1 32 32 ILE HG23 H 1 0.91 0.02 . 1 . . . . . 32 ILE MG . 52545 1 243 . 1 . 1 32 32 ILE HD11 H 1 0.83 0.02 . 1 . . . . . 32 ILE MD . 52545 1 244 . 1 . 1 32 32 ILE HD12 H 1 0.83 0.02 . 1 . . . . . 32 ILE MD . 52545 1 245 . 1 . 1 32 32 ILE HD13 H 1 0.83 0.02 . 1 . . . . . 32 ILE MD . 52545 1 246 . 1 . 1 32 32 ILE C C 13 175.5 0.2 . 1 . . . . . 32 ILE C . 52545 1 247 . 1 . 1 32 32 ILE CA C 13 60.8 0.2 . 1 . . . . . 32 ILE CA . 52545 1 248 . 1 . 1 32 32 ILE CB C 13 38.7 0.2 . 1 . . . . . 32 ILE CB . 52545 1 249 . 1 . 1 32 32 ILE CG1 C 13 27.1 0.2 . 1 . . . . . 32 ILE CG1 . 52545 1 250 . 1 . 1 32 32 ILE CG2 C 13 17.6 0.2 . 1 . . . . . 32 ILE CG2 . 52545 1 251 . 1 . 1 32 32 ILE CD1 C 13 13.4 0.2 . 1 . . . . . 32 ILE CD1 . 52545 1 252 . 1 . 1 32 32 ILE N N 15 118.5 0.2 . 1 . . . . . 32 ILE N . 52545 1 253 . 1 . 1 33 33 GLY H H 1 8.13 0.02 . 1 . . . . . 33 GLY H . 52545 1 254 . 1 . 1 33 33 GLY HA2 H 1 4.08 0.02 . 2 . . . . . 33 GLY HA2 . 52545 1 255 . 1 . 1 33 33 GLY HA3 H 1 4.08 0.02 . 2 . . . . . 33 GLY HA3 . 52545 1 256 . 1 . 1 33 33 GLY CA C 13 44.5 0.2 . 1 . . . . . 33 GLY CA . 52545 1 257 . 1 . 1 33 33 GLY N N 15 110.9 0.2 . 1 . . . . . 33 GLY N . 52545 1 258 . 1 . 1 34 34 PRO C C 13 176.9 0.2 . 1 . . . . . 34 PRO C . 52545 1 259 . 1 . 1 34 34 PRO CA C 13 62.9 0.2 . 1 . . . . . 34 PRO CA . 52545 1 260 . 1 . 1 34 34 PRO CB C 13 32.0 0.2 . 1 . . . . . 34 PRO CB . 52545 1 261 . 1 . 1 34 34 PRO CG C 13 27.0 0.2 . 1 . . . . . 34 PRO CG . 52545 1 262 . 1 . 1 34 34 PRO CD C 13 49.5 0.2 . 1 . . . . . 34 PRO CD . 52545 1 263 . 1 . 1 35 35 ARG H H 1 8.59 0.02 . 1 . . . . . 35 ARG H . 52545 1 264 . 1 . 1 35 35 ARG HA H 1 4.33 0.02 . 1 . . . . . 35 ARG HA . 52545 1 265 . 1 . 1 35 35 ARG HB2 H 1 1.85 0.02 . 2 . . . . . 35 ARG HB2 . 52545 1 266 . 1 . 1 35 35 ARG HB3 H 1 1.73 0.02 . 2 . . . . . 35 ARG HB3 . 52545 1 267 . 1 . 1 35 35 ARG HG2 H 1 1.66 0.02 . 2 . . . . . 35 ARG HG2 . 52545 1 268 . 1 . 1 35 35 ARG HG3 H 1 1.66 0.02 . 2 . . . . . 35 ARG HG3 . 52545 1 269 . 1 . 1 35 35 ARG HD2 H 1 3.19 0.02 . 2 . . . . . 35 ARG HD2 . 52545 1 270 . 1 . 1 35 35 ARG HD3 H 1 3.19 0.02 . 2 . . . . . 35 ARG HD3 . 52545 1 271 . 1 . 1 35 35 ARG HE H 1 7.33 0.02 . 1 . . . . . 35 ARG HE . 52545 1 272 . 1 . 1 35 35 ARG C C 13 176.2 0.2 . 1 . . . . . 35 ARG C . 52545 1 273 . 1 . 1 35 35 ARG CA C 13 55.8 0.2 . 1 . . . . . 35 ARG CA . 52545 1 274 . 1 . 1 35 35 ARG CB C 13 30.8 0.2 . 1 . . . . . 35 ARG CB . 52545 1 275 . 1 . 1 35 35 ARG CG C 13 27.1 0.2 . 1 . . . . . 35 ARG CG . 52545 1 276 . 1 . 1 35 35 ARG CD C 13 43.2 0.2 . 1 . . . . . 35 ARG CD . 52545 1 277 . 1 . 1 35 35 ARG N N 15 121.1 0.2 . 1 . . . . . 35 ARG N . 52545 1 278 . 1 . 1 35 35 ARG NE N 15 102.5 0.2 . 1 . . . . . 35 ARG NE . 52545 1 279 . 1 . 1 36 36 GLU H H 1 8.51 0.02 . 1 . . . . . 36 GLU H . 52545 1 280 . 1 . 1 36 36 GLU HA H 1 4.22 0.02 . 1 . . . . . 36 GLU HA . 52545 1 281 . 1 . 1 36 36 GLU HB2 H 1 2.23 0.02 . 2 . . . . . 36 GLU HB2 . 52545 1 282 . 1 . 1 36 36 GLU HB3 H 1 2.23 0.02 . 2 . . . . . 36 GLU HB3 . 52545 1 283 . 1 . 1 36 36 GLU HG2 H 1 1.92 0.02 . 2 . . . . . 36 GLU HG2 . 52545 1 284 . 1 . 1 36 36 GLU HG3 H 1 1.92 0.02 . 2 . . . . . 36 GLU HG3 . 52545 1 285 . 1 . 1 36 36 GLU C C 13 176.1 0.2 . 1 . . . . . 36 GLU C . 52545 1 286 . 1 . 1 36 36 GLU CA C 13 56.6 0.2 . 1 . . . . . 36 GLU CA . 52545 1 287 . 1 . 1 36 36 GLU CB C 13 31.0 0.2 . 1 . . . . . 36 GLU CB . 52545 1 288 . 1 . 1 36 36 GLU CG C 13 35.9 0.2 . 1 . . . . . 36 GLU CG . 52545 1 289 . 1 . 1 36 36 GLU N N 15 121.5 0.2 . 1 . . . . . 36 GLU N . 52545 1 290 . 1 . 1 37 37 HIS H H 1 8.58 0.02 . 1 . . . . . 37 HIS H . 52545 1 291 . 1 . 1 37 37 HIS HA H 1 4.69 0.02 . 1 . . . . . 37 HIS HA . 52545 1 292 . 1 . 1 37 37 HIS HB2 H 1 3.27 0.02 . 2 . . . . . 37 HIS HB2 . 52545 1 293 . 1 . 1 37 37 HIS HB3 H 1 3.20 0.02 . 2 . . . . . 37 HIS HB3 . 52545 1 294 . 1 . 1 37 37 HIS C C 13 176.4 0.2 . 1 . . . . . 37 HIS C . 52545 1 295 . 1 . 1 37 37 HIS CA C 13 55.4 0.2 . 1 . . . . . 37 HIS CA . 52545 1 296 . 1 . 1 37 37 HIS CB C 13 29.3 0.2 . 1 . . . . . 37 HIS CB . 52545 1 297 . 1 . 1 37 37 HIS N N 15 118.5 0.2 . 1 . . . . . 37 HIS N . 52545 1 298 . 1 . 1 38 38 GLU H H 1 8.57 0.02 . 1 . . . . . 38 GLU H . 52545 1 299 . 1 . 1 38 38 GLU HA H 1 4.36 0.02 . 1 . . . . . 38 GLU HA . 52545 1 300 . 1 . 1 38 38 GLU C C 13 176.4 0.2 . 1 . . . . . 38 GLU C . 52545 1 301 . 1 . 1 38 38 GLU CA C 13 56.5 0.2 . 1 . . . . . 38 GLU CA . 52545 1 302 . 1 . 1 38 38 GLU CB C 13 30.1 0.2 . 1 . . . . . 38 GLU CB . 52545 1 303 . 1 . 1 38 38 GLU CG C 13 36.0 0.2 . 1 . . . . . 38 GLU CG . 52545 1 304 . 1 . 1 38 38 GLU N N 15 122.2 0.2 . 1 . . . . . 38 GLU N . 52545 1 305 . 1 . 1 39 39 THR H H 1 8.37 0.02 . 1 . . . . . 39 THR H . 52545 1 306 . 1 . 1 39 39 THR HA H 1 4.36 0.02 . 1 . . . . . 39 THR HA . 52545 1 307 . 1 . 1 39 39 THR HB H 1 4.21 0.02 . 1 . . . . . 39 THR HB . 52545 1 308 . 1 . 1 39 39 THR HG21 H 1 1.23 0.02 . 1 . . . . . 39 THR MG . 52545 1 309 . 1 . 1 39 39 THR HG22 H 1 1.23 0.02 . 1 . . . . . 39 THR MG . 52545 1 310 . 1 . 1 39 39 THR HG23 H 1 1.23 0.02 . 1 . . . . . 39 THR MG . 52545 1 311 . 1 . 1 39 39 THR C C 13 174.2 0.2 . 1 . . . . . 39 THR C . 52545 1 312 . 1 . 1 39 39 THR CA C 13 61.9 0.2 . 1 . . . . . 39 THR CA . 52545 1 313 . 1 . 1 39 39 THR CB C 13 69.8 0.2 . 1 . . . . . 39 THR CB . 52545 1 314 . 1 . 1 39 39 THR CG2 C 13 21.5 0.2 . 1 . . . . . 39 THR CG2 . 52545 1 315 . 1 . 1 39 39 THR N N 15 115.7 0.2 . 1 . . . . . 39 THR N . 52545 1 316 . 1 . 1 40 40 GLN H H 1 8.53 0.02 . 1 . . . . . 40 GLN H . 52545 1 317 . 1 . 1 40 40 GLN HA H 1 4.36 0.02 . 1 . . . . . 40 GLN HA . 52545 1 318 . 1 . 1 40 40 GLN C C 13 174.8 0.2 . 1 . . . . . 40 GLN C . 52545 1 319 . 1 . 1 40 40 GLN CA C 13 55.9 0.2 . 1 . . . . . 40 GLN CA . 52545 1 320 . 1 . 1 40 40 GLN CB C 13 29.5 0.2 . 1 . . . . . 40 GLN CB . 52545 1 321 . 1 . 1 40 40 GLN CG C 13 33.6 0.2 . 1 . . . . . 40 GLN CG . 52545 1 322 . 1 . 1 40 40 GLN N N 15 123.4 0.2 . 1 . . . . . 40 GLN N . 52545 1 323 . 1 . 1 41 41 GLN H H 1 8.18 0.02 . 1 . . . . . 41 GLN H . 52545 1 324 . 1 . 1 41 41 GLN HA H 1 4.18 0.02 . 1 . . . . . 41 GLN HA . 52545 1 325 . 1 . 1 41 41 GLN CA C 13 57.3 0.2 . 1 . . . . . 41 GLN CA . 52545 1 326 . 1 . 1 41 41 GLN CB C 13 30.3 0.2 . 1 . . . . . 41 GLN CB . 52545 1 327 . 1 . 1 41 41 GLN N N 15 109.2 0.2 . 1 . . . . . 41 GLN N . 52545 1 stop_ save_