data_36110 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36110 _Entry.Title ; NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV in the Presence of Polysialic Acid (PolySia) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-31 _Entry.Accession_date 2017-12-25 _Entry.Last_release_date 2017-12-25 _Entry.Original_release_date 2017-12-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 S. Liao S. M. . . 36110 2 X. Liu X. H. . . 36110 3 B. Lu B. . . . 36110 4 L. Peng L. X. . . 36110 5 D. Chen D. . . . 36110 6 R. Huang R. B. . . 36110 7 G. Zhou G. P. . . 36110 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Polysialic Acid (PolySia)' . 36110 'Polysialyltransferase (polyST)' . 36110 'Polysialyltransferase Domain (PSTD)' . 36110 TRANSFERASE . 36110 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36110 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 69 36110 '15N chemical shifts' 19 36110 '1H chemical shifts' 160 36110 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 . . 2018-01-02 . original BMRB . 36110 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36109 ; NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV ; 36110 PDB 5Y3U 'BMRB Entry Tracking System' 36110 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36110 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV in the Presence of Polysialic Acid (PolySia) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 B. Lu B. . . . 36110 1 2 S. Liao S. M. . . 36110 1 3 Z. Lu Z. L. . . 36110 1 4 X. Liu X. H. . . 36110 1 5 F. 'Troy II' F. A. . . 36110 1 6 G. Zhou G. P. . . 36110 1 7 R. Huang R. B. . . 36110 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36110 _Assembly.ID 1 _Assembly.Name 'PSTD-22AA-PolySia (E.C.2.4.99.-)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36110 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36110 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LRLIHAVRGYWLTNKVPIKR PS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 258-279' _Entity.Mutation . _Entity.EC_number 2.4.99.- _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2624.181 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 8-sialyltransferase na 36110 1 CMP-N-acetylneuraminate-poly-alpha-2 na 36110 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 LEU . 36110 1 2 2 ARG . 36110 1 3 3 LEU . 36110 1 4 4 ILE . 36110 1 5 5 HIS . 36110 1 6 6 ALA . 36110 1 7 7 VAL . 36110 1 8 8 ARG . 36110 1 9 9 GLY . 36110 1 10 10 TYR . 36110 1 11 11 TRP . 36110 1 12 12 LEU . 36110 1 13 13 THR . 36110 1 14 14 ASN . 36110 1 15 15 LYS . 36110 1 16 16 VAL . 36110 1 17 17 PRO . 36110 1 18 18 ILE . 36110 1 19 19 LYS . 36110 1 20 20 ARG . 36110 1 21 21 PRO . 36110 1 22 22 SER . 36110 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 . LEU 1 1 36110 1 . ARG 2 2 36110 1 . LEU 3 3 36110 1 . ILE 4 4 36110 1 . HIS 5 5 36110 1 . ALA 6 6 36110 1 . VAL 7 7 36110 1 . ARG 8 8 36110 1 . GLY 9 9 36110 1 . TYR 10 10 36110 1 . TRP 11 11 36110 1 . LEU 12 12 36110 1 . THR 13 13 36110 1 . ASN 14 14 36110 1 . LYS 15 15 36110 1 . VAL 16 16 36110 1 . PRO 17 17 36110 1 . ILE 18 18 36110 1 . LYS 19 19 36110 1 . ARG 20 20 36110 1 . PRO 21 21 36110 1 . SER 22 22 36110 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36110 _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 . . . . . . . . . . . . . 36110 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 36110 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36110 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36110 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM PSTD-22AA-PolySia, 0.25 mM PolySia, 40 v/v ethyl group deuterated trifluoroethanol-d5, trifluoroethanol/water ; _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 PSTD-22AA-PolySia 'natural abundance' 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36110 1 2 PolySia 'natural abundance' . . . . . . 0.25 . . mM . . . . 36110 1 3 trifluoroethanol-d3 [U-2H] . . . . . solvent 40 . . v/v . . . . 36110 1 4 H2O 'natural abundance' . . . . . solvent 60 . . v/v . . . . 36110 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 36110 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . 'Not defined' 36110 1 pH 6.7 . pH 36110 1 pressure 1 . atm 36110 1 temperature 298 . K 36110 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36110 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36110 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 36110 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36110 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36110 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36110 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36110 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36110 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36110 4 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36110 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 36110 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36110 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 36110 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36110 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Agilent DD2 . 800 . . . 36110 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 36110 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36110 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36110 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36110 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36110 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 36110 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36110 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36110 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36110 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 36110 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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-1H NOESY' 1 $sample_1 isotropic 36110 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36110 1 3 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36110 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36110 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU HA H 1 3.850 0.004 . 1 . . 242 . A 1 LEU HA . 36110 1 2 . 1 1 1 1 LEU HB2 H 1 1.712 0.002 . 2 . . 147 . A 1 LEU HB2 . 36110 1 3 . 1 1 1 1 LEU HB3 H 1 1.613 0.003 . 2 . . 148 . A 1 LEU HB3 . 36110 1 4 . 1 1 1 1 LEU HD11 H 1 0.988 . . 2 . . 150 . A 1 LEU HD11 . 36110 1 5 . 1 1 1 1 LEU HD12 H 1 0.988 . . 2 . . 150 . A 1 LEU HD12 . 36110 1 6 . 1 1 1 1 LEU HD13 H 1 0.988 . . 2 . . 150 . A 1 LEU HD13 . 36110 1 7 . 1 1 1 1 LEU HD21 H 1 0.946 0.001 . 2 . . 151 . A 1 LEU HD21 . 36110 1 8 . 1 1 1 1 LEU HD22 H 1 0.946 0.001 . 2 . . 151 . A 1 LEU HD22 . 36110 1 9 . 1 1 1 1 LEU HD23 H 1 0.946 0.001 . 2 . . 151 . A 1 LEU HD23 . 36110 1 10 . 1 1 1 1 LEU CA C 13 55.159 . . 1 . . 241 . A 1 LEU CA . 36110 1 11 . 1 1 1 1 LEU CB C 13 44.626 0.02 . 1 . . 149 . A 1 LEU CB . 36110 1 12 . 1 1 2 2 ARG HA H 1 4.396 0.004 . 1 . . 138 . A 2 ARG HA . 36110 1 13 . 1 1 2 2 ARG HB2 H 1 1.935 0.003 . 2 . . 208 . A 2 ARG HB2 . 36110 1 14 . 1 1 2 2 ARG HB3 H 1 1.841 0.008 . 2 . . 237 . A 2 ARG HB3 . 36110 1 15 . 1 1 2 2 ARG HG2 H 1 1.720 0.001 . 1 . . 238 . A 2 ARG HG2 . 36110 1 16 . 1 1 2 2 ARG HD2 H 1 3.227 0.004 . 1 . . 139 . A 2 ARG HD2 . 36110 1 17 . 1 1 2 2 ARG HE H 1 7.125 . . 1 . . 213 . A 2 ARG HE . 36110 1 18 . 1 1 2 2 ARG CA C 13 57.110 . . 1 . . 177 . A 2 ARG CA . 36110 1 19 . 1 1 3 3 LEU H H 1 8.048 0.001 . 1 . . 44 . A 3 LEU H . 36110 1 20 . 1 1 3 3 LEU HA H 1 4.249 0.002 . 1 . . 46 . A 3 LEU HA . 36110 1 21 . 1 1 3 3 LEU HB2 H 1 1.645 0.001 . 1 . . 48 . A 3 LEU HB2 . 36110 1 22 . 1 1 3 3 LEU HG H 1 1.784 0.001 . 1 . . 239 . A 3 LEU HG . 36110 1 23 . 1 1 3 3 LEU HD11 H 1 0.952 0.003 . 2 . . 49 . A 3 LEU HD11 . 36110 1 24 . 1 1 3 3 LEU HD12 H 1 0.952 0.003 . 2 . . 49 . A 3 LEU HD12 . 36110 1 25 . 1 1 3 3 LEU HD13 H 1 0.952 0.003 . 2 . . 49 . A 3 LEU HD13 . 36110 1 26 . 1 1 3 3 LEU HD21 H 1 0.917 0.002 . 2 . . 50 . A 3 LEU HD21 . 36110 1 27 . 1 1 3 3 LEU HD22 H 1 0.917 0.002 . 2 . . 50 . A 3 LEU HD22 . 36110 1 28 . 1 1 3 3 LEU HD23 H 1 0.917 0.002 . 2 . . 50 . A 3 LEU HD23 . 36110 1 29 . 1 1 3 3 LEU CA C 13 57.188 . . 1 . . 169 . A 3 LEU CA . 36110 1 30 . 1 1 3 3 LEU CB C 13 42.313 . . 1 . . 47 . A 3 LEU CB . 36110 1 31 . 1 1 3 3 LEU CG C 13 27.258 . . 1 . . 240 . A 3 LEU CG . 36110 1 32 . 1 1 3 3 LEU N N 15 121.122 . . 1 . . 45 . A 3 LEU N . 36110 1 33 . 1 1 4 4 ILE H H 1 7.527 0.001 . 1 . . 39 . A 4 ILE H . 36110 1 34 . 1 1 4 4 ILE HA H 1 3.946 0.003 . 1 . . 41 . A 4 ILE HA . 36110 1 35 . 1 1 4 4 ILE HB H 1 1.852 0.003 . 1 . . 42 . A 4 ILE HB . 36110 1 36 . 1 1 4 4 ILE HG12 H 1 1.226 0.002 . 2 . . 111 . A 4 ILE HG12 . 36110 1 37 . 1 1 4 4 ILE HG13 H 1 1.433 0.004 . 2 . . 112 . A 4 ILE HG13 . 36110 1 38 . 1 1 4 4 ILE HG21 H 1 0.804 0.002 . 1 . . 113 . A 4 ILE HG21 . 36110 1 39 . 1 1 4 4 ILE HG22 H 1 0.804 0.002 . 1 . . 113 . A 4 ILE HG22 . 36110 1 40 . 1 1 4 4 ILE HG23 H 1 0.804 0.002 . 1 . . 113 . A 4 ILE HG23 . 36110 1 41 . 1 1 4 4 ILE HD11 H 1 0.882 0.005 . 1 . . 114 . A 4 ILE HD11 . 36110 1 42 . 1 1 4 4 ILE HD12 H 1 0.882 0.005 . 1 . . 114 . A 4 ILE HD12 . 36110 1 43 . 1 1 4 4 ILE HD13 H 1 0.882 0.005 . 1 . . 114 . A 4 ILE HD13 . 36110 1 44 . 1 1 4 4 ILE CA C 13 65.731 . . 1 . . 171 . A 4 ILE CA . 36110 1 45 . 1 1 4 4 ILE CB C 13 37.951 . . 1 . . 43 . A 4 ILE CB . 36110 1 46 . 1 1 4 4 ILE CG1 C 13 24.556 . . 1 . . 218 . A 4 ILE CG1 . 36110 1 47 . 1 1 4 4 ILE N N 15 116.458 . . 1 . . 40 . A 4 ILE N . 36110 1 48 . 1 1 5 5 HIS H H 1 7.601 0.002 . 1 . . 28 . A 5 HIS H . 36110 1 49 . 1 1 5 5 HIS HA H 1 4.426 0.002 . 1 . . 37 . A 5 HIS HA . 36110 1 50 . 1 1 5 5 HIS HB2 H 1 3.194 0.001 . 1 . . 29 . A 5 HIS HB2 . 36110 1 51 . 1 1 5 5 HIS HD2 H 1 7.009 0.003 . 1 . . 33 . A 5 HIS HD2 . 36110 1 52 . 1 1 5 5 HIS HE1 H 1 7.768 0.002 . 1 . . 35 . A 5 HIS HE1 . 36110 1 53 . 1 1 5 5 HIS CA C 13 58.734 . . 1 . . 38 . A 5 HIS CA . 36110 1 54 . 1 1 5 5 HIS CB C 13 30.627 . . 1 . . 31 . A 5 HIS CB . 36110 1 55 . 1 1 5 5 HIS CD2 C 13 118.624 . . 1 . . 34 . A 5 HIS CD2 . 36110 1 56 . 1 1 5 5 HIS CE1 C 13 138.156 . . 1 . . 36 . A 5 HIS CE1 . 36110 1 57 . 1 1 5 5 HIS N N 15 119.179 . . 1 . . 30 . A 5 HIS N . 36110 1 58 . 1 1 6 6 ALA H H 1 7.918 0.001 . 1 . . 23 . A 6 ALA H . 36110 1 59 . 1 1 6 6 ALA HA H 1 4.246 0.003 . 1 . . 25 . A 6 ALA HA . 36110 1 60 . 1 1 6 6 ALA HB1 H 1 1.528 0.004 . 1 . . 24 . A 6 ALA HB1 . 36110 1 61 . 1 1 6 6 ALA HB2 H 1 1.528 0.004 . 1 . . 24 . A 6 ALA HB2 . 36110 1 62 . 1 1 6 6 ALA HB3 H 1 1.528 0.004 . 1 . . 24 . A 6 ALA HB3 . 36110 1 63 . 1 1 6 6 ALA CA C 13 54.592 . . 1 . . 170 . A 6 ALA CA . 36110 1 64 . 1 1 6 6 ALA CB C 13 18.058 . . 1 . . 27 . A 6 ALA CB . 36110 1 65 . 1 1 6 6 ALA N N 15 122.689 . . 1 . . 26 . A 6 ALA N . 36110 1 66 . 1 1 7 7 VAL H H 1 8.125 0.002 . 1 . . 51 . A 7 VAL H . 36110 1 67 . 1 1 7 7 VAL HA H 1 3.857 0.002 . 1 . . 54 . A 7 VAL HA . 36110 1 68 . 1 1 7 7 VAL HB H 1 2.160 0.003 . 1 . . 53 . A 7 VAL HB . 36110 1 69 . 1 1 7 7 VAL HG11 H 1 0.945 0.006 . 2 . . 57 . A 7 VAL HG11 . 36110 1 70 . 1 1 7 7 VAL HG12 H 1 0.945 0.006 . 2 . . 57 . A 7 VAL HG12 . 36110 1 71 . 1 1 7 7 VAL HG13 H 1 0.945 0.006 . 2 . . 57 . A 7 VAL HG13 . 36110 1 72 . 1 1 7 7 VAL HG21 H 1 1.040 0.002 . 2 . . 58 . A 7 VAL HG21 . 36110 1 73 . 1 1 7 7 VAL HG22 H 1 1.040 0.002 . 2 . . 58 . A 7 VAL HG22 . 36110 1 74 . 1 1 7 7 VAL HG23 H 1 1.040 0.002 . 2 . . 58 . A 7 VAL HG23 . 36110 1 75 . 1 1 7 7 VAL CA C 13 65.488 . . 1 . . 55 . A 7 VAL CA . 36110 1 76 . 1 1 7 7 VAL CB C 13 32.154 . . 1 . . 56 . A 7 VAL CB . 36110 1 77 . 1 1 7 7 VAL CG1 C 13 20.570 . . 2 . . 60 . A 7 VAL CG1 . 36110 1 78 . 1 1 7 7 VAL CG2 C 13 21.255 . . 2 . . 59 . A 7 VAL CG2 . 36110 1 79 . 1 1 7 7 VAL N N 15 117.964 . . 1 . . 52 . A 7 VAL N . 36110 1 80 . 1 1 8 8 ARG H H 1 8.174 0.001 . 1 . . 65 . A 8 ARG H . 36110 1 81 . 1 1 8 8 ARG HA H 1 4.167 0.001 . 1 . . 67 . A 8 ARG HA . 36110 1 82 . 1 1 8 8 ARG HB2 H 1 1.937 0.001 . 2 . . 209 . A 8 ARG HB2 . 36110 1 83 . 1 1 8 8 ARG HB3 H 1 1.850 0.002 . 2 . . 211 . A 8 ARG HB3 . 36110 1 84 . 1 1 8 8 ARG HG2 H 1 1.851 0.002 . 2 . . 210 . A 8 ARG HG2 . 36110 1 85 . 1 1 8 8 ARG HG3 H 1 1.693 0.007 . 2 . . 212 . A 8 ARG HG3 . 36110 1 86 . 1 1 8 8 ARG HD2 H 1 3.186 0.002 . 1 . . 167 . A 8 ARG HD2 . 36110 1 87 . 1 1 8 8 ARG CA C 13 59.046 . . 1 . . 173 . A 8 ARG CA . 36110 1 88 . 1 1 8 8 ARG CD C 13 43.442 . . 1 . . 166 . A 8 ARG CD . 36110 1 89 . 1 1 8 8 ARG N N 15 119.397 . . 1 . . 66 . A 8 ARG N . 36110 1 90 . 1 1 9 9 GLY H H 1 8.127 0.003 . 1 . . 72 . A 9 GLY H . 36110 1 91 . 1 1 9 9 GLY HA2 H 1 3.856 0.003 . 1 . . 132 . A 9 GLY HA2 . 36110 1 92 . 1 1 9 9 GLY CA C 13 46.660 . . 1 . . 136 . A 9 GLY CA . 36110 1 93 . 1 1 9 9 GLY N N 15 108.708 . . 1 . . 73 . A 9 GLY N . 36110 1 94 . 1 1 10 10 TYR H H 1 8.114 0.003 . 1 . . 19 . A 10 TYR H . 36110 1 95 . 1 1 10 10 TYR HA H 1 4.241 0.002 . 1 . . 21 . A 10 TYR HA . 36110 1 96 . 1 1 10 10 TYR HB2 H 1 3.154 0.01 . 2 . . 18 . A 10 TYR HB2 . 36110 1 97 . 1 1 10 10 TYR HB3 H 1 3.127 0.005 . 2 . . 20 . A 10 TYR HB3 . 36110 1 98 . 1 1 10 10 TYR HD1 H 1 6.892 0.001 . 1 . . 61 . A 10 TYR HD1 . 36110 1 99 . 1 1 10 10 TYR HD2 H 1 6.892 0.001 . 1 . . 61 . A 10 TYR HD2 . 36110 1 100 . 1 1 10 10 TYR HE1 H 1 6.658 0.001 . 1 . . 63 . A 10 TYR HE1 . 36110 1 101 . 1 1 10 10 TYR HE2 H 1 6.658 0.001 . 1 . . 63 . A 10 TYR HE2 . 36110 1 102 . 1 1 10 10 TYR CA C 13 60.929 . . 1 . . 175 . A 10 TYR CA . 36110 1 103 . 1 1 10 10 TYR CB C 13 38.161 0.005 . 1 . . 131 . A 10 TYR CB . 36110 1 104 . 1 1 10 10 TYR CD1 C 13 133.015 . . 1 . . 62 . A 10 TYR CD1 . 36110 1 105 . 1 1 10 10 TYR CD2 C 13 133.015 . . 1 . . 62 . A 10 TYR CD2 . 36110 1 106 . 1 1 10 10 TYR CE1 C 13 118.013 . . 1 . . 64 . A 10 TYR CE1 . 36110 1 107 . 1 1 10 10 TYR CE2 C 13 118.013 . . 1 . . 64 . A 10 TYR CE2 . 36110 1 108 . 1 1 10 10 TYR N N 15 122.675 . . 1 . . 22 . A 10 TYR N . 36110 1 109 . 1 1 11 11 TRP H H 1 8.278 0.004 . 1 . . 13 . A 11 TRP H . 36110 1 110 . 1 1 11 11 TRP HA H 1 4.395 0.002 . 1 . . 15 . A 11 TRP HA . 36110 1 111 . 1 1 11 11 TRP HB2 H 1 3.419 0.012 . 2 . . 16 . A 11 TRP HB2 . 36110 1 112 . 1 1 11 11 TRP HB3 H 1 3.457 0.002 . 2 . . 17 . A 11 TRP HB3 . 36110 1 113 . 1 1 11 11 TRP HD1 H 1 7.266 0.001 . 1 . . 3 . A 11 TRP HD1 . 36110 1 114 . 1 1 11 11 TRP HE1 H 1 9.772 0.0 . 1 . . 1 . A 11 TRP HE1 . 36110 1 115 . 1 1 11 11 TRP HE3 H 1 7.612 0.002 . 1 . . 11 . A 11 TRP HE3 . 36110 1 116 . 1 1 11 11 TRP HZ2 H 1 7.480 0.001 . 1 . . 5 . A 11 TRP HZ2 . 36110 1 117 . 1 1 11 11 TRP HZ3 H 1 7.148 0.003 . 1 . . 9 . A 11 TRP HZ3 . 36110 1 118 . 1 1 11 11 TRP HH2 H 1 7.243 0.002 . 1 . . 7 . A 11 TRP HH2 . 36110 1 119 . 1 1 11 11 TRP CA C 13 59.884 . . 1 . . 184 . A 11 TRP CA . 36110 1 120 . 1 1 11 11 TRP CB C 13 28.982 0.008 . 1 . . 32 . A 11 TRP CB . 36110 1 121 . 1 1 11 11 TRP CD1 C 13 126.521 . . 1 . . 4 . A 11 TRP CD1 . 36110 1 122 . 1 1 11 11 TRP CE3 C 13 120.548 . . 1 . . 12 . A 11 TRP CE3 . 36110 1 123 . 1 1 11 11 TRP CZ2 C 13 114.482 . . 1 . . 6 . A 11 TRP CZ2 . 36110 1 124 . 1 1 11 11 TRP CZ3 C 13 121.912 . . 1 . . 10 . A 11 TRP CZ3 . 36110 1 125 . 1 1 11 11 TRP CH2 C 13 124.557 . . 1 . . 8 . A 11 TRP CH2 . 36110 1 126 . 1 1 11 11 TRP N N 15 120.719 . . 1 . . 14 . A 11 TRP N . 36110 1 127 . 1 1 11 11 TRP NE1 N 15 126.909 . . 1 . . 2 . A 11 TRP NE1 . 36110 1 128 . 1 1 12 12 LEU H H 1 8.258 0.002 . 1 . . 70 . A 12 LEU H . 36110 1 129 . 1 1 12 12 LEU HA H 1 4.165 0.002 . 1 . . 91 . A 12 LEU HA . 36110 1 130 . 1 1 12 12 LEU HB2 H 1 1.858 0.003 . 2 . . 140 . A 12 LEU HB2 . 36110 1 131 . 1 1 12 12 LEU HB3 H 1 1.628 0.002 . 2 . . 141 . A 12 LEU HB3 . 36110 1 132 . 1 1 12 12 LEU HG H 1 1.780 0.002 . 1 . . 145 . A 12 LEU HG . 36110 1 133 . 1 1 12 12 LEU HD11 H 1 0.935 0.002 . 1 . . 144 . A 12 LEU HD11 . 36110 1 134 . 1 1 12 12 LEU HD12 H 1 0.935 0.002 . 1 . . 144 . A 12 LEU HD12 . 36110 1 135 . 1 1 12 12 LEU HD13 H 1 0.935 0.002 . 1 . . 144 . A 12 LEU HD13 . 36110 1 136 . 1 1 12 12 LEU CA C 13 57.184 . . 1 . . 174 . A 12 LEU CA . 36110 1 137 . 1 1 12 12 LEU CB C 13 42.332 . . 1 . . 142 . A 12 LEU CB . 36110 1 138 . 1 1 12 12 LEU CG C 13 27.137 . . 1 . . 146 . A 12 LEU CG . 36110 1 139 . 1 1 12 12 LEU N N 15 118.668 . . 1 . . 71 . A 12 LEU N . 36110 1 140 . 1 1 13 13 THR H H 1 7.749 0.003 . 1 . . 76 . A 13 THR H . 36110 1 141 . 1 1 13 13 THR HA H 1 4.219 0.003 . 1 . . 95 . A 13 THR HA . 36110 1 142 . 1 1 13 13 THR HB H 1 4.279 0.003 . 1 . . 94 . A 13 THR HB . 36110 1 143 . 1 1 13 13 THR HG21 H 1 1.260 0.003 . 1 . . 92 . A 13 THR HG21 . 36110 1 144 . 1 1 13 13 THR HG22 H 1 1.260 0.003 . 1 . . 92 . A 13 THR HG22 . 36110 1 145 . 1 1 13 13 THR HG23 H 1 1.260 0.003 . 1 . . 92 . A 13 THR HG23 . 36110 1 146 . 1 1 13 13 THR CA C 13 63.564 . . 1 . . 183 . A 13 THR CA . 36110 1 147 . 1 1 13 13 THR CB C 13 69.856 . . 1 . . 182 . A 13 THR CB . 36110 1 148 . 1 1 13 13 THR CG2 C 13 21.096 . . 1 . . 93 . A 13 THR CG2 . 36110 1 149 . 1 1 13 13 THR N N 15 109.446 . . 1 . . 135 . A 13 THR N . 36110 1 150 . 1 1 14 14 ASN H H 1 7.815 0.001 . 1 . . 74 . A 14 ASN H . 36110 1 151 . 1 1 14 14 ASN HA H 1 4.650 0.001 . 1 . . 90 . A 14 ASN HA . 36110 1 152 . 1 1 14 14 ASN HB2 H 1 2.553 0.001 . 2 . . 96 . A 14 ASN HB2 . 36110 1 153 . 1 1 14 14 ASN HB3 H 1 2.641 0.003 . 2 . . 97 . A 14 ASN HB3 . 36110 1 154 . 1 1 14 14 ASN HD21 H 1 7.058 0.001 . 1 . . 98 . A 14 ASN HD21 . 36110 1 155 . 1 1 14 14 ASN HD22 H 1 6.439 0.001 . 1 . . 99 . A 14 ASN HD22 . 36110 1 156 . 1 1 14 14 ASN CA C 13 54.042 . . 1 . . 185 . A 14 ASN CA . 36110 1 157 . 1 1 14 14 ASN CB C 13 39.237 . . 1 . . 130 . A 14 ASN CB . 36110 1 158 . 1 1 14 14 ASN N N 15 118.625 . . 1 . . 75 . A 14 ASN N . 36110 1 159 . 1 1 15 15 LYS H H 1 7.998 0.002 . 1 . . 77 . A 15 LYS H . 36110 1 160 . 1 1 15 15 LYS HA H 1 4.309 0.001 . 1 . . 122 . A 15 LYS HA . 36110 1 161 . 1 1 15 15 LYS HB2 H 1 1.723 0.007 . 2 . . 229 . A 15 LYS HB2 . 36110 1 162 . 1 1 15 15 LYS HB3 H 1 1.813 0.004 . 2 . . 230 . A 15 LYS HB3 . 36110 1 163 . 1 1 15 15 LYS HG2 H 1 1.307 0.003 . 1 . . 226 . A 15 LYS HG2 . 36110 1 164 . 1 1 15 15 LYS HD2 H 1 1.594 0.01 . 2 . . 224 . A 15 LYS HD2 . 36110 1 165 . 1 1 15 15 LYS HD3 H 1 1.580 0.005 . 2 . . 225 . A 15 LYS HD3 . 36110 1 166 . 1 1 15 15 LYS HE2 H 1 2.937 0.002 . 2 . . 222 . A 15 LYS HE2 . 36110 1 167 . 1 1 15 15 LYS HE3 H 1 2.881 0.001 . 2 . . 223 . A 15 LYS HE3 . 36110 1 168 . 1 1 15 15 LYS CA C 13 56.216 . . 1 . . 181 . A 15 LYS CA . 36110 1 169 . 1 1 15 15 LYS CB C 13 32.914 0.022 . 1 . . 231 . A 15 LYS CB . 36110 1 170 . 1 1 15 15 LYS CG C 13 24.453 . . 1 . . 227 . A 15 LYS CG . 36110 1 171 . 1 1 15 15 LYS CD C 13 28.530 . . 1 . . 228 . A 15 LYS CD . 36110 1 172 . 1 1 15 15 LYS CE C 13 42.227 0.011 . 1 . . 221 . A 15 LYS CE . 36110 1 173 . 1 1 15 15 LYS N N 15 119.192 . . 1 . . 78 . A 15 LYS N . 36110 1 174 . 1 1 16 16 VAL H H 1 7.696 0.001 . 1 . . 123 . A 16 VAL H . 36110 1 175 . 1 1 16 16 VAL HA H 1 4.382 0.001 . 1 . . 126 . A 16 VAL HA . 36110 1 176 . 1 1 16 16 VAL HB H 1 2.103 0.0 . 1 . . 128 . A 16 VAL HB . 36110 1 177 . 1 1 16 16 VAL HG11 H 1 0.959 0.008 . 2 . . 152 . A 16 VAL HG11 . 36110 1 178 . 1 1 16 16 VAL HG12 H 1 0.959 0.008 . 2 . . 152 . A 16 VAL HG12 . 36110 1 179 . 1 1 16 16 VAL HG13 H 1 0.959 0.008 . 2 . . 152 . A 16 VAL HG13 . 36110 1 180 . 1 1 16 16 VAL HG21 H 1 0.972 0.003 . 2 . . 153 . A 16 VAL HG21 . 36110 1 181 . 1 1 16 16 VAL HG22 H 1 0.972 0.003 . 2 . . 153 . A 16 VAL HG22 . 36110 1 182 . 1 1 16 16 VAL HG23 H 1 0.972 0.003 . 2 . . 153 . A 16 VAL HG23 . 36110 1 183 . 1 1 16 16 VAL CA C 13 60.043 . . 1 . . 127 . A 16 VAL CA . 36110 1 184 . 1 1 16 16 VAL CB C 13 32.801 . . 1 . . 129 . A 16 VAL CB . 36110 1 185 . 1 1 16 16 VAL N N 15 119.687 . . 1 . . 124 . A 16 VAL N . 36110 1 186 . 1 1 17 17 PRO HA H 1 4.502 0.001 . 1 . . 101 . A 17 PRO HA . 36110 1 187 . 1 1 17 17 PRO HB2 H 1 2.184 0.0 . 2 . . 158 . A 17 PRO HB2 . 36110 1 188 . 1 1 17 17 PRO HB3 H 1 2.019 0.001 . 2 . . 164 . A 17 PRO HB3 . 36110 1 189 . 1 1 17 17 PRO HG2 H 1 2.022 0.002 . 1 . . 162 . A 17 PRO HG2 . 36110 1 190 . 1 1 17 17 PRO HD2 H 1 3.841 0.003 . 2 . . 105 . A 17 PRO HD2 . 36110 1 191 . 1 1 17 17 PRO HD3 H 1 3.647 0.002 . 2 . . 106 . A 17 PRO HD3 . 36110 1 192 . 1 1 17 17 PRO CA C 13 63.372 . . 1 . . 102 . A 17 PRO CA . 36110 1 193 . 1 1 17 17 PRO CB C 13 31.150 0.013 . 1 . . 159 . A 17 PRO CB . 36110 1 194 . 1 1 17 17 PRO CG C 13 27.121 . . 1 . . 163 . A 17 PRO CG . 36110 1 195 . 1 1 17 17 PRO CD C 13 50.731 0.006 . 1 . . 109 . A 17 PRO CD . 36110 1 196 . 1 1 18 18 ILE H H 1 7.639 0.001 . 1 . . 79 . A 18 ILE H . 36110 1 197 . 1 1 18 18 ILE HA H 1 4.166 0.001 . 1 . . 120 . A 18 ILE HA . 36110 1 198 . 1 1 18 18 ILE HB H 1 1.829 0.002 . 1 . . 119 . A 18 ILE HB . 36110 1 199 . 1 1 18 18 ILE HG12 H 1 1.166 0.004 . 2 . . 115 . A 18 ILE HG12 . 36110 1 200 . 1 1 18 18 ILE HG13 H 1 1.497 0.006 . 2 . . 116 . A 18 ILE HG13 . 36110 1 201 . 1 1 18 18 ILE HG21 H 1 0.917 0.005 . 1 . . 117 . A 18 ILE HG21 . 36110 1 202 . 1 1 18 18 ILE HG22 H 1 0.917 0.005 . 1 . . 117 . A 18 ILE HG22 . 36110 1 203 . 1 1 18 18 ILE HG23 H 1 0.917 0.005 . 1 . . 117 . A 18 ILE HG23 . 36110 1 204 . 1 1 18 18 ILE HD11 H 1 0.887 0.005 . 1 . . 118 . A 18 ILE HD11 . 36110 1 205 . 1 1 18 18 ILE HD12 H 1 0.887 0.005 . 1 . . 118 . A 18 ILE HD12 . 36110 1 206 . 1 1 18 18 ILE HD13 H 1 0.887 0.005 . 1 . . 118 . A 18 ILE HD13 . 36110 1 207 . 1 1 18 18 ILE CA C 13 61.101 . . 1 . . 172 . A 18 ILE CA . 36110 1 208 . 1 1 18 18 ILE CB C 13 39.361 . . 1 . . 143 . A 18 ILE CB . 36110 1 209 . 1 1 18 18 ILE N N 15 119.203 . . 1 . . 80 . A 18 ILE N . 36110 1 210 . 1 1 19 19 LYS H H 1 7.982 0.003 . 1 . . 87 . A 19 LYS H . 36110 1 211 . 1 1 19 19 LYS HA H 1 4.402 0.003 . 1 . . 125 . A 19 LYS HA . 36110 1 212 . 1 1 19 19 LYS HB2 H 1 1.830 0.005 . 2 . . 232 . A 19 LYS HB2 . 36110 1 213 . 1 1 19 19 LYS HB3 H 1 1.733 0.007 . 2 . . 234 . A 19 LYS HB3 . 36110 1 214 . 1 1 19 19 LYS HG2 H 1 1.429 0.004 . 1 . . 216 . A 19 LYS HG2 . 36110 1 215 . 1 1 19 19 LYS HD2 H 1 1.705 0.003 . 1 . . 235 . A 19 LYS HD2 . 36110 1 216 . 1 1 19 19 LYS HE2 H 1 3.009 0.002 . 1 . . 219 . A 19 LYS HE2 . 36110 1 217 . 1 1 19 19 LYS CA C 13 55.768 . . 1 . . 176 . A 19 LYS CA . 36110 1 218 . 1 1 19 19 LYS CB C 13 33.261 0.025 . 1 . . 233 . A 19 LYS CB . 36110 1 219 . 1 1 19 19 LYS CG C 13 24.556 . . 1 . . 217 . A 19 LYS CG . 36110 1 220 . 1 1 19 19 LYS CD C 13 29.006 . . 1 . . 236 . A 19 LYS CD . 36110 1 221 . 1 1 19 19 LYS CE C 13 42.178 . . 1 . . 220 . A 19 LYS CE . 36110 1 222 . 1 1 19 19 LYS N N 15 124.201 . . 1 . . 88 . A 19 LYS N . 36110 1 223 . 1 1 20 20 ARG H H 1 8.214 0.001 . 1 . . 68 . A 20 ARG H . 36110 1 224 . 1 1 20 20 ARG HA H 1 4.653 0.002 . 1 . . 89 . A 20 ARG HA . 36110 1 225 . 1 1 20 20 ARG HB2 H 1 1.920 0.002 . 2 . . 214 . A 20 ARG HB2 . 36110 1 226 . 1 1 20 20 ARG HB3 H 1 1.790 0.005 . 2 . . 215 . A 20 ARG HB3 . 36110 1 227 . 1 1 20 20 ARG HG2 H 1 1.715 0.003 . 1 . . 168 . A 20 ARG HG2 . 36110 1 228 . 1 1 20 20 ARG HD2 H 1 3.227 0.002 . 1 . . 121 . A 20 ARG HD2 . 36110 1 229 . 1 1 20 20 ARG HE H 1 7.241 0.0 . 1 . . 137 . A 20 ARG HE . 36110 1 230 . 1 1 20 20 ARG CA C 13 54.042 . . 1 . . 186 . A 20 ARG CA . 36110 1 231 . 1 1 20 20 ARG CD C 13 43.386 . . 1 . . 165 . A 20 ARG CD . 36110 1 232 . 1 1 20 20 ARG N N 15 123.366 . . 1 . . 69 . A 20 ARG N . 36110 1 233 . 1 1 21 21 PRO HA H 1 4.476 0.002 . 1 . . 103 . A 21 PRO HA . 36110 1 234 . 1 1 21 21 PRO HB2 H 1 2.324 0.003 . 2 . . 155 . A 21 PRO HB2 . 36110 1 235 . 1 1 21 21 PRO HB3 H 1 2.039 0.002 . 2 . . 156 . A 21 PRO HB3 . 36110 1 236 . 1 1 21 21 PRO HG2 H 1 2.108 0.006 . 1 . . 157 . A 21 PRO HG2 . 36110 1 237 . 1 1 21 21 PRO HD2 H 1 3.682 0.002 . 2 . . 107 . A 21 PRO HD2 . 36110 1 238 . 1 1 21 21 PRO HD3 H 1 3.831 0.007 . 2 . . 108 . A 21 PRO HD3 . 36110 1 239 . 1 1 21 21 PRO CA C 13 63.683 . . 1 . . 104 . A 21 PRO CA . 36110 1 240 . 1 1 21 21 PRO CB C 13 31.859 . . 1 . . 160 . A 21 PRO CB . 36110 1 241 . 1 1 21 21 PRO CG C 13 27.110 . . 1 . . 161 . A 21 PRO CG . 36110 1 242 . 1 1 21 21 PRO CD C 13 50.543 0.001 . 1 . . 110 . A 21 PRO CD . 36110 1 243 . 1 1 22 22 SER H H 1 7.747 0.001 . 1 . . 133 . A 22 SER H . 36110 1 244 . 1 1 22 22 SER HA H 1 4.280 0.0 . 1 . . 178 . A 22 SER HA . 36110 1 245 . 1 1 22 22 SER HB2 H 1 3.901 0.001 . 1 . . 179 . A 22 SER HB2 . 36110 1 246 . 1 1 22 22 SER CA C 13 59.863 . . 1 . . 100 . A 22 SER CA . 36110 1 247 . 1 1 22 22 SER CB C 13 65.154 . . 1 . . 180 . A 22 SER CB . 36110 1 248 . 1 1 22 22 SER N N 15 120.493 . . 1 . . 134 . A 22 SER N . 36110 1 stop_ save_