data_36207 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36207 _Entry.Title ; The NMR Structure of the Polysialyltranseferase Domain (PSTD) in Polysialyltransferase ST8siaIV ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-21 _Entry.Accession_date 2018-12-10 _Entry.Last_release_date 2018-12-10 _Entry.Original_release_date 2018-12-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36207 stop_ 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 X. Liu X. H. . . 36207 2 B. Lu B. . . . 36207 3 L. Peng L. X. . . 36207 4 S. Liao S. M. . . 36207 5 F. Zhou F. . . . 36207 6 D. Chen D. . . . 36207 7 Z. Lu Z. L. . . 36207 8 G. Zhou G. P. . . 36207 9 R. Huang R. B. . . 36207 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Polysialic Acid' . 36207 Polysialyltransferase . 36207 'Polysialyltransferase Domain' . 36207 'SUGAR BINDING PROTEIN' . 36207 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36207 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 119 36207 '15N chemical shifts' 32 36207 '1H chemical shifts' 255 36207 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 . . 2023-02-08 2018-08-21 update BMRB 'update entry citation' 36207 1 . . 2018-12-19 2018-08-21 original author 'original release' 36207 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6AHZ . 36207 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36207 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30569872 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Inhibition of Polysialyltranseferase ST8SiaIV Through Heparin Binding to Polysialyltransferase Domain (PSTD) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Med. Chem.' _Citation.Journal_name_full 'Medicinal chemistry (Shariqah (United Arab Emirates))' _Citation.Journal_volume 15 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1875-6638 _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 486 _Citation.Page_last 495 _Citation.Year 2019 _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 Li-Xin Peng L. X. . . 36207 1 2 Xue-Hui Liu X. H. . . 36207 1 3 Bo Lu B. . . . 36207 1 4 Si-Ming Liao S. M. . . 36207 1 5 Feng Zhou F. . . . 36207 1 6 Ji-Min Huang J. M. . . 36207 1 7 Dong Chen D. . . . 36207 1 8 Frederic Troy F. A. II . 36207 1 9 Guo-Ping Zhou G. P. . . 36207 1 10 Ri-Bo Huang R. B. . . 36207 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36207 _Assembly.ID 1 _Assembly.Name 'CMP-N-acetylneuraminate-poly-alpha-2,8-sialyltransferase (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 . . . . . . 36207 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36207 _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 ; LKNKLKVRTAYPSLRLIHAV RGYWLTNKVPIKRPS ; _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.4.99.- _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4128.011 _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 8D' na 36207 1 Alpha-2 na 36207 1 Polysialyltransferase-1 na 36207 1 SIAT8-D na 36207 1 ST8SiaIV na 36207 1 'Sialyltransferase 8D' na 36207 1 'Sialyltransferase St8Sia IV' na 36207 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 . 36207 1 2 2 LYS . 36207 1 3 3 ASN . 36207 1 4 4 LYS . 36207 1 5 5 LEU . 36207 1 6 6 LYS . 36207 1 7 7 VAL . 36207 1 8 8 ARG . 36207 1 9 9 THR . 36207 1 10 10 ALA . 36207 1 11 11 TYR . 36207 1 12 12 PRO . 36207 1 13 13 SER . 36207 1 14 14 LEU . 36207 1 15 15 ARG . 36207 1 16 16 LEU . 36207 1 17 17 ILE . 36207 1 18 18 HIS . 36207 1 19 19 ALA . 36207 1 20 20 VAL . 36207 1 21 21 ARG . 36207 1 22 22 GLY . 36207 1 23 23 TYR . 36207 1 24 24 TRP . 36207 1 25 25 LEU . 36207 1 26 26 THR . 36207 1 27 27 ASN . 36207 1 28 28 LYS . 36207 1 29 29 VAL . 36207 1 30 30 PRO . 36207 1 31 31 ILE . 36207 1 32 32 LYS . 36207 1 33 33 ARG . 36207 1 34 34 PRO . 36207 1 35 35 SER . 36207 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 36207 1 . LYS 2 2 36207 1 . ASN 3 3 36207 1 . LYS 4 4 36207 1 . LEU 5 5 36207 1 . LYS 6 6 36207 1 . VAL 7 7 36207 1 . ARG 8 8 36207 1 . THR 9 9 36207 1 . ALA 10 10 36207 1 . TYR 11 11 36207 1 . PRO 12 12 36207 1 . SER 13 13 36207 1 . LEU 14 14 36207 1 . ARG 15 15 36207 1 . LEU 16 16 36207 1 . ILE 17 17 36207 1 . HIS 18 18 36207 1 . ALA 19 19 36207 1 . VAL 20 20 36207 1 . ARG 21 21 36207 1 . GLY 22 22 36207 1 . TYR 23 23 36207 1 . TRP 24 24 36207 1 . LEU 25 25 36207 1 . THR 26 26 36207 1 . ASN 27 27 36207 1 . LYS 28 28 36207 1 . VAL 29 29 36207 1 . PRO 30 30 36207 1 . ILE 31 31 36207 1 . LYS 32 32 36207 1 . ARG 33 33 36207 1 . PRO 34 34 36207 1 . SER 35 35 36207 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 36207 _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 . . . . . . . . . . . . . 36207 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 36207 _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' . . . . . . . . . . . . . . . . 36207 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36207 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 25 % v/v deturated expect hydroxyl group trifluoroethanol, 1 mM pstd_35aa, 65 % v/v H2O, 20 mM PBS, 10 % v/v D2O, 25% TFE/65% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '25% TFE/65% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 pstd_35aa 'natural abundance' 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36207 1 2 PBS 'natural abundance' . . . . . buffer 20 . . mM . . . . 36207 1 3 trifluoroethanol 'deturated expect hydroxyl group' . . . . . . 25 . . '% v/v' . . . . 36207 1 4 D2O [U-2H] . . . . . solvent 10 . . '% v/v' . . . . 36207 1 5 H2O 'natural abundance' . . . . . solvent 65 . . '% v/v' . . . . 36207 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 36207 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 36207 1 pH 7.0 . pH 36207 1 pressure 1 . atm 36207 1 temperature 298 . K 36207 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36207 _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" . . 36207 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36207 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36207 _Software.ID 2 _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' . . 36207 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36207 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36207 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36207 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36207 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36207 _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' . . 36207 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36207 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36207 _Software.ID 5 _Software.Type . _Software.Name VNMRJ _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Agilent . . 36207 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36207 5 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 36207 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'DD2 800MHz' _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 36207 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 800MHz' . 800 . . . 36207 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 36207 _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-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36207 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36207 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36207 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36207 1 5 '2D 1H-13C HSQCTOXY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36207 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 36207 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 internal indirect 0.251449530 . . . . . 36207 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 36207 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 36207 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 36207 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 TOCSY' 1 $sample_1 isotropic 36207 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36207 1 3 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36207 1 4 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36207 1 5 '2D 1H-13C HSQCTOXY' 1 $sample_1 isotropic 36207 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 1 1 LEU HA H 1 3.902 0.002 . 1 . . 247 . A 1 LEU HA . 36207 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.662 0.003 . 2 . . 236 . A 1 LEU HB2 . 36207 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.722 0.0 . 2 . . 237 . A 1 LEU HB3 . 36207 1 4 . 1 . 1 1 1 LEU HG H 1 1.704 . . 1 . . 249 . A 1 LEU HG . 36207 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.995 0.002 . 1 . . 384 . A 1 LEU HD11 . 36207 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.995 0.002 . 1 . . 384 . A 1 LEU HD12 . 36207 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.995 0.002 . 1 . . 384 . A 1 LEU HD13 . 36207 1 8 . 1 . 1 1 1 LEU CA C 13 55.138 . . 1 . . 248 . A 1 LEU CA . 36207 1 9 . 1 . 1 1 1 LEU CB C 13 44.006 0.001 . 1 . . 235 . A 1 LEU CB . 36207 1 10 . 1 . 1 1 1 LEU CG C 13 26.670 . . 1 . . 250 . A 1 LEU CG . 36207 1 11 . 1 . 1 2 2 LYS H H 1 8.063 . . 1 . . 176 . A 2 LYS H . 36207 1 12 . 1 . 1 2 2 LYS HA H 1 4.345 0.001 . 1 . . 233 . A 2 LYS HA . 36207 1 13 . 1 . 1 2 2 LYS HB2 H 1 1.864 0.0 . 1 . . 344 . A 2 LYS HB2 . 36207 1 14 . 1 . 1 2 2 LYS HG2 H 1 1.483 0.001 . 2 . . 338 . A 2 LYS HG2 . 36207 1 15 . 1 . 1 2 2 LYS HG3 H 1 1.546 0.0 . 2 . . 339 . A 2 LYS HG3 . 36207 1 16 . 1 . 1 2 2 LYS HE2 H 1 3.035 0.003 . 1 . . 312 . A 2 LYS HE2 . 36207 1 17 . 1 . 1 2 2 LYS CA C 13 57.006 . . 1 . . 234 . A 2 LYS CA . 36207 1 18 . 1 . 1 2 2 LYS CB C 13 32.945 . . 1 . . 345 . A 2 LYS CB . 36207 1 19 . 1 . 1 2 2 LYS N N 15 120.934 . . 1 . . 177 . A 2 LYS N . 36207 1 20 . 1 . 1 3 3 ASN H H 1 8.533 0.0 . 1 . . 104 . A 3 ASN H . 36207 1 21 . 1 . 1 3 3 ASN HA H 1 4.689 0.001 . 1 . . 122 . A 3 ASN HA . 36207 1 22 . 1 . 1 3 3 ASN HB2 H 1 2.857 0.006 . 2 . . 24 . A 3 ASN HB2 . 36207 1 23 . 1 . 1 3 3 ASN HB3 H 1 2.851 0.003 . 2 . . 216 . A 3 ASN HB3 . 36207 1 24 . 1 . 1 3 3 ASN HD21 H 1 6.875 0.001 . 1 . . 96 . A 3 ASN HD21 . 36207 1 25 . 1 . 1 3 3 ASN HD22 H 1 7.699 0.001 . 1 . . 97 . A 3 ASN HD22 . 36207 1 26 . 1 . 1 3 3 ASN CA C 13 53.660 . . 1 . . 23 . A 3 ASN CA . 36207 1 27 . 1 . 1 3 3 ASN CB C 13 38.633 0.016 . 1 . . 215 . A 3 ASN CB . 36207 1 28 . 1 . 1 3 3 ASN N N 15 118.948 . . 1 . . 105 . A 3 ASN N . 36207 1 29 . 1 . 1 4 4 LYS H H 1 8.325 0.001 . 1 . . 206 . A 4 LYS H . 36207 1 30 . 1 . 1 4 4 LYS HA H 1 4.263 0.002 . 1 . . 207 . A 4 LYS HA . 36207 1 31 . 1 . 1 4 4 LYS HB2 H 1 1.835 0.003 . 1 . . 333 . A 4 LYS HB2 . 36207 1 32 . 1 . 1 4 4 LYS HG2 H 1 1.453 0.005 . 2 . . 90 . A 4 LYS HG2 . 36207 1 33 . 1 . 1 4 4 LYS HG3 H 1 1.521 0.005 . 2 . . 91 . A 4 LYS HG3 . 36207 1 34 . 1 . 1 4 4 LYS HD2 H 1 1.740 0.003 . 1 . . 334 . A 4 LYS HD2 . 36207 1 35 . 1 . 1 4 4 LYS HE2 H 1 3.029 0.003 . 1 . . 313 . A 4 LYS HE2 . 36207 1 36 . 1 . 1 4 4 LYS CA C 13 57.411 . . 1 . . 298 . A 4 LYS CA . 36207 1 37 . 1 . 1 4 4 LYS CB C 13 33.312 . . 1 . . 347 . A 4 LYS CB . 36207 1 38 . 1 . 1 4 4 LYS CG C 13 24.961 . . 1 . . 336 . A 4 LYS CG . 36207 1 39 . 1 . 1 4 4 LYS CD C 13 29.225 . . 1 . . 335 . A 4 LYS CD . 36207 1 40 . 1 . 1 4 4 LYS N N 15 121.428 . . 1 . . 208 . A 4 LYS N . 36207 1 41 . 1 . 1 5 5 LEU H H 1 8.061 0.002 . 1 . . 86 . A 5 LEU H . 36207 1 42 . 1 . 1 5 5 LEU HA H 1 4.311 0.002 . 1 . . 69 . A 5 LEU HA . 36207 1 43 . 1 . 1 5 5 LEU HB2 H 1 1.731 0.002 . 2 . . 244 . A 5 LEU HB2 . 36207 1 44 . 1 . 1 5 5 LEU HB3 H 1 1.644 0.005 . 2 . . 246 . A 5 LEU HB3 . 36207 1 45 . 1 . 1 5 5 LEU HD11 H 1 0.916 0.003 . 2 . . 87 . A 5 LEU HD11 . 36207 1 46 . 1 . 1 5 5 LEU HD12 H 1 0.916 0.003 . 2 . . 87 . A 5 LEU HD12 . 36207 1 47 . 1 . 1 5 5 LEU HD13 H 1 0.916 0.003 . 2 . . 87 . A 5 LEU HD13 . 36207 1 48 . 1 . 1 5 5 LEU HD21 H 1 0.974 0.006 . 2 . . 88 . A 5 LEU HD21 . 36207 1 49 . 1 . 1 5 5 LEU HD22 H 1 0.974 0.006 . 2 . . 88 . A 5 LEU HD22 . 36207 1 50 . 1 . 1 5 5 LEU HD23 H 1 0.974 0.006 . 2 . . 88 . A 5 LEU HD23 . 36207 1 51 . 1 . 1 5 5 LEU CA C 13 55.995 . . 1 . . 75 . A 5 LEU CA . 36207 1 52 . 1 . 1 5 5 LEU CB C 13 42.204 . . 1 . . 245 . A 5 LEU CB . 36207 1 53 . 1 . 1 5 5 LEU N N 15 122.937 . . 1 . . 205 . A 5 LEU N . 36207 1 54 . 1 . 1 6 6 LYS H H 1 8.097 0.005 . 1 . . 202 . A 6 LYS H . 36207 1 55 . 1 . 1 6 6 LYS HA H 1 4.294 0.003 . 1 . . 203 . A 6 LYS HA . 36207 1 56 . 1 . 1 6 6 LYS HB2 H 1 1.838 0.005 . 2 . . 340 . A 6 LYS HB2 . 36207 1 57 . 1 . 1 6 6 LYS HB3 H 1 1.908 0.004 . 2 . . 343 . A 6 LYS HB3 . 36207 1 58 . 1 . 1 6 6 LYS HG2 H 1 1.518 0.003 . 2 . . 296 . A 6 LYS HG2 . 36207 1 59 . 1 . 1 6 6 LYS HG3 H 1 1.448 0.005 . 2 . . 337 . A 6 LYS HG3 . 36207 1 60 . 1 . 1 6 6 LYS HD2 H 1 1.738 0.005 . 1 . . 341 . A 6 LYS HD2 . 36207 1 61 . 1 . 1 6 6 LYS HE2 H 1 3.029 0.002 . 1 . . 314 . A 6 LYS HE2 . 36207 1 62 . 1 . 1 6 6 LYS CA C 13 56.222 . . 1 . . 220 . A 6 LYS CA . 36207 1 63 . 1 . 1 6 6 LYS CB C 13 32.859 . . 1 . . 346 . A 6 LYS CB . 36207 1 64 . 1 . 1 6 6 LYS N N 15 121.331 . . 1 . . 204 . A 6 LYS N . 36207 1 65 . 1 . 1 7 7 VAL H H 1 7.871 0.004 . 1 . . 182 . A 7 VAL H . 36207 1 66 . 1 . 1 7 7 VAL HA H 1 4.060 0.005 . 1 . . 36 . A 7 VAL HA . 36207 1 67 . 1 . 1 7 7 VAL HB H 1 2.141 0.004 . 1 . . 192 . A 7 VAL HB . 36207 1 68 . 1 . 1 7 7 VAL HG11 H 1 1.005 0.004 . 2 . . 190 . A 7 VAL HG11 . 36207 1 69 . 1 . 1 7 7 VAL HG12 H 1 1.005 0.004 . 2 . . 190 . A 7 VAL HG12 . 36207 1 70 . 1 . 1 7 7 VAL HG13 H 1 1.005 0.004 . 2 . . 190 . A 7 VAL HG13 . 36207 1 71 . 1 . 1 7 7 VAL HG21 H 1 0.992 0.005 . 2 . . 191 . A 7 VAL HG21 . 36207 1 72 . 1 . 1 7 7 VAL HG22 H 1 0.992 0.005 . 2 . . 191 . A 7 VAL HG22 . 36207 1 73 . 1 . 1 7 7 VAL HG23 H 1 0.992 0.005 . 2 . . 191 . A 7 VAL HG23 . 36207 1 74 . 1 . 1 7 7 VAL CA C 13 63.301 . . 1 . . 81 . A 7 VAL CA . 36207 1 75 . 1 . 1 7 7 VAL CB C 13 32.721 . . 1 . . 193 . A 7 VAL CB . 36207 1 76 . 1 . 1 7 7 VAL CG1 C 13 20.746 . . 2 . . 277 . A 7 VAL CG1 . 36207 1 77 . 1 . 1 7 7 VAL CG2 C 13 20.963 . . 2 . . 278 . A 7 VAL CG2 . 36207 1 78 . 1 . 1 7 7 VAL N N 15 119.656 . . 1 . . 183 . A 7 VAL N . 36207 1 79 . 1 . 1 8 8 ARG H H 1 8.271 0.002 . 1 . . 180 . A 8 ARG H . 36207 1 80 . 1 . 1 8 8 ARG HA H 1 4.342 0.002 . 1 . . 181 . A 8 ARG HA . 36207 1 81 . 1 . 1 8 8 ARG HB2 H 1 1.937 0.01 . 2 . . 287 . A 8 ARG HB2 . 36207 1 82 . 1 . 1 8 8 ARG HB3 H 1 1.871 0.004 . 2 . . 288 . A 8 ARG HB3 . 36207 1 83 . 1 . 1 8 8 ARG HG2 H 1 1.742 0.007 . 2 . . 289 . A 8 ARG HG2 . 36207 1 84 . 1 . 1 8 8 ARG HG3 H 1 1.682 0.006 . 2 . . 290 . A 8 ARG HG3 . 36207 1 85 . 1 . 1 8 8 ARG HD2 H 1 3.219 0.003 . 1 . . 388 . A 8 ARG HD2 . 36207 1 86 . 1 . 1 8 8 ARG CB C 13 30.786 . . 1 . . 300 . A 8 ARG CB . 36207 1 87 . 1 . 1 8 8 ARG CG C 13 27.421 . . 1 . . 301 . A 8 ARG CG . 36207 1 88 . 1 . 1 8 8 ARG CD C 13 43.378 . . 1 . . 299 . A 8 ARG CD . 36207 1 89 . 1 . 1 8 8 ARG N N 15 122.376 . . 1 . . 184 . A 8 ARG N . 36207 1 90 . 1 . 1 9 9 THR H H 1 7.949 0.004 . 1 . . 178 . A 9 THR H . 36207 1 91 . 1 . 1 9 9 THR HA H 1 4.317 0.002 . 1 . . 38 . A 9 THR HA . 36207 1 92 . 1 . 1 9 9 THR HB H 1 4.244 0.002 . 1 . . 37 . A 9 THR HB . 36207 1 93 . 1 . 1 9 9 THR HG21 H 1 1.216 0.003 . 1 . . 265 . A 9 THR HG21 . 36207 1 94 . 1 . 1 9 9 THR HG22 H 1 1.216 0.003 . 1 . . 265 . A 9 THR HG22 . 36207 1 95 . 1 . 1 9 9 THR HG23 H 1 1.216 0.003 . 1 . . 265 . A 9 THR HG23 . 36207 1 96 . 1 . 1 9 9 THR CA C 13 62.304 . . 1 . . 40 . A 9 THR CA . 36207 1 97 . 1 . 1 9 9 THR CB C 13 69.856 . . 1 . . 39 . A 9 THR CB . 36207 1 98 . 1 . 1 9 9 THR CG2 C 13 21.295 . . 1 . . 266 . A 9 THR CG2 . 36207 1 99 . 1 . 1 9 9 THR N N 15 113.240 . . 1 . . 179 . A 9 THR N . 36207 1 100 . 1 . 1 10 10 ALA H H 1 8.059 0.005 . 1 . . 174 . A 10 ALA H . 36207 1 101 . 1 . 1 10 10 ALA HA H 1 4.388 0.003 . 1 . . 172 . A 10 ALA HA . 36207 1 102 . 1 . 1 10 10 ALA HB1 H 1 1.395 0.001 . 1 . . 42 . A 10 ALA HB1 . 36207 1 103 . 1 . 1 10 10 ALA HB2 H 1 1.395 0.001 . 1 . . 42 . A 10 ALA HB2 . 36207 1 104 . 1 . 1 10 10 ALA HB3 H 1 1.395 0.001 . 1 . . 42 . A 10 ALA HB3 . 36207 1 105 . 1 . 1 10 10 ALA CA C 13 52.676 . . 1 . . 173 . A 10 ALA CA . 36207 1 106 . 1 . 1 10 10 ALA CB C 13 19.235 . . 1 . . 211 . A 10 ALA CB . 36207 1 107 . 1 . 1 10 10 ALA N N 15 125.210 . . 1 . . 175 . A 10 ALA N . 36207 1 108 . 1 . 1 11 11 TYR H H 1 8.029 0.003 . 1 . . 152 . A 11 TYR H . 36207 1 109 . 1 . 1 11 11 TYR HA H 1 4.714 0.001 . 1 . . 154 . A 11 TYR HA . 36207 1 110 . 1 . 1 11 11 TYR HB2 H 1 3.033 0.002 . 2 . . 155 . A 11 TYR HB2 . 36207 1 111 . 1 . 1 11 11 TYR HB3 H 1 3.127 0.001 . 2 . . 156 . A 11 TYR HB3 . 36207 1 112 . 1 . 1 11 11 TYR HD1 H 1 7.155 0.001 . 1 . . 13 . A 11 TYR HD1 . 36207 1 113 . 1 . 1 11 11 TYR HD2 H 1 7.155 0.001 . 1 . . 13 . A 11 TYR HD2 . 36207 1 114 . 1 . 1 11 11 TYR HE1 H 1 6.857 0.003 . 1 . . 20 . A 11 TYR HE1 . 36207 1 115 . 1 . 1 11 11 TYR HE2 H 1 6.857 0.003 . 1 . . 20 . A 11 TYR HE2 . 36207 1 116 . 1 . 1 11 11 TYR CA C 13 58.157 . . 1 . . 267 . A 11 TYR CA . 36207 1 117 . 1 . 1 11 11 TYR CB C 13 37.796 . . 1 . . 157 . A 11 TYR CB . 36207 1 118 . 1 . 1 11 11 TYR CD1 C 13 133.104 . . 1 . . 14 . A 11 TYR CD1 . 36207 1 119 . 1 . 1 11 11 TYR CD2 C 13 133.104 . . 1 . . 14 . A 11 TYR CD2 . 36207 1 120 . 1 . 1 11 11 TYR CE1 C 13 118.107 . . 1 . . 19 . A 11 TYR CE1 . 36207 1 121 . 1 . 1 11 11 TYR CE2 C 13 118.107 . . 1 . . 19 . A 11 TYR CE2 . 36207 1 122 . 1 . 1 11 11 TYR N N 15 119.091 . . 1 . . 153 . A 11 TYR N . 36207 1 123 . 1 . 1 12 12 PRO HA H 1 4.344 0.002 . 1 . . 52 . A 12 PRO HA . 36207 1 124 . 1 . 1 12 12 PRO HB2 H 1 2.319 0.003 . 2 . . 259 . A 12 PRO HB2 . 36207 1 125 . 1 . 1 12 12 PRO HB3 H 1 1.974 0.006 . 2 . . 261 . A 12 PRO HB3 . 36207 1 126 . 1 . 1 12 12 PRO HG2 H 1 2.128 0.002 . 2 . . 65 . A 12 PRO HG2 . 36207 1 127 . 1 . 1 12 12 PRO HG3 H 1 2.032 0.005 . 2 . . 315 . A 12 PRO HG3 . 36207 1 128 . 1 . 1 12 12 PRO HD2 H 1 3.822 0.003 . 2 . . 151 . A 12 PRO HD2 . 36207 1 129 . 1 . 1 12 12 PRO HD3 H 1 3.645 0.003 . 2 . . 159 . A 12 PRO HD3 . 36207 1 130 . 1 . 1 12 12 PRO CA C 13 64.547 . . 1 . . 53 . A 12 PRO CA . 36207 1 131 . 1 . 1 12 12 PRO CB C 13 31.423 . . 1 . . 260 . A 12 PRO CB . 36207 1 132 . 1 . 1 12 12 PRO CG C 13 27.447 . . 1 . . 66 . A 12 PRO CG . 36207 1 133 . 1 . 1 12 12 PRO CD C 13 50.280 0.001 . 1 . . 57 . A 12 PRO CD . 36207 1 134 . 1 . 1 13 13 SER H H 1 7.729 0.001 . 1 . . 187 . A 13 SER H . 36207 1 135 . 1 . 1 13 13 SER HA H 1 4.444 0.005 . 1 . . 27 . A 13 SER HA . 36207 1 136 . 1 . 1 13 13 SER HB2 H 1 4.137 0.003 . 2 . . 59 . A 13 SER HB2 . 36207 1 137 . 1 . 1 13 13 SER HB3 H 1 3.970 0.001 . 2 . . 189 . A 13 SER HB3 . 36207 1 138 . 1 . 1 13 13 SER CA C 13 59.471 . . 1 . . 60 . A 13 SER CA . 36207 1 139 . 1 . 1 13 13 SER CB C 13 63.701 0.001 . 1 . . 58 . A 13 SER CB . 36207 1 140 . 1 . 1 13 13 SER N N 15 113.209 . . 1 . . 186 . A 13 SER N . 36207 1 141 . 1 . 1 14 14 LEU H H 1 8.291 0.004 . 1 . . 185 . A 14 LEU H . 36207 1 142 . 1 . 1 14 14 LEU HA H 1 4.160 0.003 . 1 . . 50 . A 14 LEU HA . 36207 1 143 . 1 . 1 14 14 LEU HB2 H 1 1.598 0.004 . 2 . . 92 . A 14 LEU HB2 . 36207 1 144 . 1 . 1 14 14 LEU HB3 H 1 1.785 0.003 . 2 . . 94 . A 14 LEU HB3 . 36207 1 145 . 1 . 1 14 14 LEU HG H 1 1.718 0.003 . 1 . . 391 . A 14 LEU HG . 36207 1 146 . 1 . 1 14 14 LEU HD11 H 1 0.914 0.01 . 2 . . 386 . A 14 LEU HD11 . 36207 1 147 . 1 . 1 14 14 LEU HD12 H 1 0.914 0.01 . 2 . . 386 . A 14 LEU HD12 . 36207 1 148 . 1 . 1 14 14 LEU HD13 H 1 0.914 0.01 . 2 . . 386 . A 14 LEU HD13 . 36207 1 149 . 1 . 1 14 14 LEU HD21 H 1 0.968 0.005 . 2 . . 387 . A 14 LEU HD21 . 36207 1 150 . 1 . 1 14 14 LEU HD22 H 1 0.968 0.005 . 2 . . 387 . A 14 LEU HD22 . 36207 1 151 . 1 . 1 14 14 LEU HD23 H 1 0.968 0.005 . 2 . . 387 . A 14 LEU HD23 . 36207 1 152 . 1 . 1 14 14 LEU CA C 13 57.781 . . 1 . . 79 . A 14 LEU CA . 36207 1 153 . 1 . 1 14 14 LEU CB C 13 41.779 0.007 . 1 . . 93 . A 14 LEU CB . 36207 1 154 . 1 . 1 14 14 LEU N N 15 123.391 . . 1 . . 188 . A 14 LEU N . 36207 1 155 . 1 . 1 15 15 ARG H H 1 8.095 0.007 . 1 . . 120 . A 15 ARG H . 36207 1 156 . 1 . 1 15 15 ARG HA H 1 4.045 0.003 . 1 . . 68 . A 15 ARG HA . 36207 1 157 . 1 . 1 15 15 ARG HB2 H 1 1.840 0.004 . 1 . . 302 . A 15 ARG HB2 . 36207 1 158 . 1 . 1 15 15 ARG HG2 H 1 1.608 0.003 . 2 . . 304 . A 15 ARG HG2 . 36207 1 159 . 1 . 1 15 15 ARG HG3 H 1 1.714 0.002 . 2 . . 305 . A 15 ARG HG3 . 36207 1 160 . 1 . 1 15 15 ARG HD2 H 1 3.195 0.006 . 1 . . 283 . A 15 ARG HD2 . 36207 1 161 . 1 . 1 15 15 ARG CA C 13 59.113 . . 1 . . 72 . A 15 ARG CA . 36207 1 162 . 1 . 1 15 15 ARG CB C 13 29.860 . . 1 . . 303 . A 15 ARG CB . 36207 1 163 . 1 . 1 15 15 ARG CG C 13 27.267 . . 1 . . 306 . A 15 ARG CG . 36207 1 164 . 1 . 1 15 15 ARG CD C 13 43.210 . . 1 . . 284 . A 15 ARG CD . 36207 1 165 . 1 . 1 15 15 ARG N N 15 117.280 . . 1 . . 121 . A 15 ARG N . 36207 1 166 . 1 . 1 16 16 LEU H H 1 7.604 0.002 . 1 . . 99 . A 16 LEU H . 36207 1 167 . 1 . 1 16 16 LEU HA H 1 4.253 0.005 . 1 . . 25 . A 16 LEU HA . 36207 1 168 . 1 . 1 16 16 LEU HB2 H 1 1.915 0.006 . 2 . . 89 . A 16 LEU HB2 . 36207 1 169 . 1 . 1 16 16 LEU HB3 H 1 1.729 0.005 . 2 . . 101 . A 16 LEU HB3 . 36207 1 170 . 1 . 1 16 16 LEU HG H 1 1.684 0.002 . 1 . . 98 . A 16 LEU HG . 36207 1 171 . 1 . 1 16 16 LEU HD11 H 1 0.961 0.008 . 2 . . 102 . A 16 LEU HD11 . 36207 1 172 . 1 . 1 16 16 LEU HD12 H 1 0.961 0.008 . 2 . . 102 . A 16 LEU HD12 . 36207 1 173 . 1 . 1 16 16 LEU HD13 H 1 0.961 0.008 . 2 . . 102 . A 16 LEU HD13 . 36207 1 174 . 1 . 1 16 16 LEU HD21 H 1 0.944 0.004 . 2 . . 103 . A 16 LEU HD21 . 36207 1 175 . 1 . 1 16 16 LEU HD22 H 1 0.944 0.004 . 2 . . 103 . A 16 LEU HD22 . 36207 1 176 . 1 . 1 16 16 LEU HD23 H 1 0.944 0.004 . 2 . . 103 . A 16 LEU HD23 . 36207 1 177 . 1 . 1 16 16 LEU CA C 13 57.920 . . 1 . . 83 . A 16 LEU CA . 36207 1 178 . 1 . 1 16 16 LEU CB C 13 41.843 . . 1 . . 241 . A 16 LEU CB . 36207 1 179 . 1 . 1 16 16 LEU N N 15 120.465 . . 1 . . 100 . A 16 LEU N . 36207 1 180 . 1 . 1 17 17 ILE H H 1 7.982 0.001 . 1 . . 118 . A 17 ILE H . 36207 1 181 . 1 . 1 17 17 ILE HA H 1 3.690 0.001 . 1 . . 41 . A 17 ILE HA . 36207 1 182 . 1 . 1 17 17 ILE HB H 1 1.945 0.002 . 1 . . 222 . A 17 ILE HB . 36207 1 183 . 1 . 1 17 17 ILE HG12 H 1 1.192 0.003 . 2 . . 225 . A 17 ILE HG12 . 36207 1 184 . 1 . 1 17 17 ILE HG13 H 1 1.712 0.002 . 2 . . 230 . A 17 ILE HG13 . 36207 1 185 . 1 . 1 17 17 ILE HG21 H 1 0.871 0.004 . 1 . . 270 . A 17 ILE HG21 . 36207 1 186 . 1 . 1 17 17 ILE HG22 H 1 0.871 0.004 . 1 . . 270 . A 17 ILE HG22 . 36207 1 187 . 1 . 1 17 17 ILE HG23 H 1 0.871 0.004 . 1 . . 270 . A 17 ILE HG23 . 36207 1 188 . 1 . 1 17 17 ILE HD11 H 1 0.858 0.004 . 1 . . 273 . A 17 ILE HD11 . 36207 1 189 . 1 . 1 17 17 ILE HD12 H 1 0.858 0.004 . 1 . . 273 . A 17 ILE HD12 . 36207 1 190 . 1 . 1 17 17 ILE HD13 H 1 0.858 0.004 . 1 . . 273 . A 17 ILE HD13 . 36207 1 191 . 1 . 1 17 17 ILE CA C 13 64.926 . . 1 . . 70 . A 17 ILE CA . 36207 1 192 . 1 . 1 17 17 ILE CB C 13 37.875 . . 1 . . 223 . A 17 ILE CB . 36207 1 193 . 1 . 1 17 17 ILE CG1 C 13 28.768 0.001 . 1 . . 226 . A 17 ILE CG1 . 36207 1 194 . 1 . 1 17 17 ILE CG2 C 13 16.648 . . 1 . . 221 . A 17 ILE CG2 . 36207 1 195 . 1 . 1 17 17 ILE CD1 C 13 12.312 . . 1 . . 274 . A 17 ILE CD1 . 36207 1 196 . 1 . 1 17 17 ILE N N 15 118.473 . . 1 . . 119 . A 17 ILE N . 36207 1 197 . 1 . 1 18 18 HIS H H 1 8.274 0.002 . 1 . . 116 . A 18 HIS H . 36207 1 198 . 1 . 1 18 18 HIS HA H 1 4.276 0.005 . 1 . . 123 . A 18 HIS HA . 36207 1 199 . 1 . 1 18 18 HIS HB2 H 1 3.207 0.001 . 2 . . 217 . A 18 HIS HB2 . 36207 1 200 . 1 . 1 18 18 HIS HB3 H 1 3.206 0.003 . 2 . . 232 . A 18 HIS HB3 . 36207 1 201 . 1 . 1 18 18 HIS HD2 H 1 6.965 0.0 . 1 . . 11 . A 18 HIS HD2 . 36207 1 202 . 1 . 1 18 18 HIS HE1 H 1 7.703 0.001 . 1 . . 21 . A 18 HIS HE1 . 36207 1 203 . 1 . 1 18 18 HIS CA C 13 57.118 . . 1 . . 219 . A 18 HIS CA . 36207 1 204 . 1 . 1 18 18 HIS CB C 13 30.406 . . 1 . . 218 . A 18 HIS CB . 36207 1 205 . 1 . 1 18 18 HIS CD2 C 13 119.575 . . 1 . . 12 . A 18 HIS CD2 . 36207 1 206 . 1 . 1 18 18 HIS CE1 C 13 137.911 . . 1 . . 22 . A 18 HIS CE1 . 36207 1 207 . 1 . 1 18 18 HIS N N 15 117.694 . . 1 . . 117 . A 18 HIS N . 36207 1 208 . 1 . 1 19 19 ALA H H 1 8.050 0.004 . 1 . . 124 . A 19 ALA H . 36207 1 209 . 1 . 1 19 19 ALA HA H 1 4.228 0.004 . 1 . . 51 . A 19 ALA HA . 36207 1 210 . 1 . 1 19 19 ALA HB1 H 1 1.639 0.002 . 1 . . 212 . A 19 ALA HB1 . 36207 1 211 . 1 . 1 19 19 ALA HB2 H 1 1.639 0.002 . 1 . . 212 . A 19 ALA HB2 . 36207 1 212 . 1 . 1 19 19 ALA HB3 H 1 1.639 0.002 . 1 . . 212 . A 19 ALA HB3 . 36207 1 213 . 1 . 1 19 19 ALA CA C 13 55.144 . . 1 . . 82 . A 19 ALA CA . 36207 1 214 . 1 . 1 19 19 ALA CB C 13 17.991 . . 1 . . 213 . A 19 ALA CB . 36207 1 215 . 1 . 1 19 19 ALA N N 15 122.905 . . 1 . . 125 . A 19 ALA N . 36207 1 216 . 1 . 1 20 20 VAL H H 1 8.525 0.001 . 1 . . 106 . A 20 VAL H . 36207 1 217 . 1 . 1 20 20 VAL HA H 1 3.813 0.002 . 1 . . 28 . A 20 VAL HA . 36207 1 218 . 1 . 1 20 20 VAL HB H 1 2.190 0.001 . 1 . . 196 . A 20 VAL HB . 36207 1 219 . 1 . 1 20 20 VAL HG11 H 1 1.065 0.001 . 2 . . 198 . A 20 VAL HG11 . 36207 1 220 . 1 . 1 20 20 VAL HG12 H 1 1.065 0.001 . 2 . . 198 . A 20 VAL HG12 . 36207 1 221 . 1 . 1 20 20 VAL HG13 H 1 1.065 0.001 . 2 . . 198 . A 20 VAL HG13 . 36207 1 222 . 1 . 1 20 20 VAL HG21 H 1 0.936 0.005 . 2 . . 199 . A 20 VAL HG21 . 36207 1 223 . 1 . 1 20 20 VAL HG22 H 1 0.936 0.005 . 2 . . 199 . A 20 VAL HG22 . 36207 1 224 . 1 . 1 20 20 VAL HG23 H 1 0.936 0.005 . 2 . . 199 . A 20 VAL HG23 . 36207 1 225 . 1 . 1 20 20 VAL CA C 13 66.120 . . 1 . . 71 . A 20 VAL CA . 36207 1 226 . 1 . 1 20 20 VAL CB C 13 31.971 . . 1 . . 197 . A 20 VAL CB . 36207 1 227 . 1 . 1 20 20 VAL CG1 C 13 21.700 . . 2 . . 275 . A 20 VAL CG1 . 36207 1 228 . 1 . 1 20 20 VAL CG2 C 13 20.793 . . 2 . . 276 . A 20 VAL CG2 . 36207 1 229 . 1 . 1 20 20 VAL N N 15 118.941 . . 1 . . 107 . A 20 VAL N . 36207 1 230 . 1 . 1 21 21 ARG H H 1 8.455 0.004 . 1 . . 108 . A 21 ARG H . 36207 1 231 . 1 . 1 21 21 ARG HA H 1 4.127 0.004 . 1 . . 26 . A 21 ARG HA . 36207 1 232 . 1 . 1 21 21 ARG HB2 H 1 1.864 0.004 . 2 . . 293 . A 21 ARG HB2 . 36207 1 233 . 1 . 1 21 21 ARG HB3 H 1 1.935 0.003 . 2 . . 294 . A 21 ARG HB3 . 36207 1 234 . 1 . 1 21 21 ARG HG2 H 1 1.682 0.005 . 1 . . 295 . A 21 ARG HG2 . 36207 1 235 . 1 . 1 21 21 ARG HD2 H 1 3.130 0.005 . 2 . . 281 . A 21 ARG HD2 . 36207 1 236 . 1 . 1 21 21 ARG HD3 H 1 3.150 0.004 . 2 . . 390 . A 21 ARG HD3 . 36207 1 237 . 1 . 1 21 21 ARG CA C 13 59.375 . . 1 . . 73 . A 21 ARG CA . 36207 1 238 . 1 . 1 21 21 ARG CB C 13 30.666 . . 1 . . 310 . A 21 ARG CB . 36207 1 239 . 1 . 1 21 21 ARG CD C 13 43.465 . . 1 . . 282 . A 21 ARG CD . 36207 1 240 . 1 . 1 21 21 ARG N N 15 119.274 . . 1 . . 109 . A 21 ARG N . 36207 1 241 . 1 . 1 22 22 GLY H H 1 8.169 0.004 . 1 . . 126 . A 22 GLY H . 36207 1 242 . 1 . 1 22 22 GLY HA2 H 1 3.872 0.006 . 2 . . 128 . A 22 GLY HA2 . 36207 1 243 . 1 . 1 22 22 GLY HA3 H 1 3.875 0.005 . 2 . . 129 . A 22 GLY HA3 . 36207 1 244 . 1 . 1 22 22 GLY CA C 13 46.857 . . 1 . . 45 . A 22 GLY CA . 36207 1 245 . 1 . 1 22 22 GLY N N 15 105.470 . . 1 . . 127 . A 22 GLY N . 36207 1 246 . 1 . 1 23 23 TYR H H 1 8.158 0.005 . 1 . . 131 . A 23 TYR H . 36207 1 247 . 1 . 1 23 23 TYR HA H 1 4.242 0.003 . 1 . . 31 . A 23 TYR HA . 36207 1 248 . 1 . 1 23 23 TYR HB2 H 1 3.192 0.003 . 2 . . 130 . A 23 TYR HB2 . 36207 1 249 . 1 . 1 23 23 TYR HB3 H 1 3.123 0.002 . 2 . . 132 . A 23 TYR HB3 . 36207 1 250 . 1 . 1 23 23 TYR HD1 H 1 6.873 0.001 . 1 . . 16 . A 23 TYR HD1 . 36207 1 251 . 1 . 1 23 23 TYR HD2 H 1 6.873 0.001 . 1 . . 16 . A 23 TYR HD2 . 36207 1 252 . 1 . 1 23 23 TYR HE1 H 1 6.638 0.002 . 1 . . 17 . A 23 TYR HE1 . 36207 1 253 . 1 . 1 23 23 TYR HE2 H 1 6.638 0.002 . 1 . . 17 . A 23 TYR HE2 . 36207 1 254 . 1 . 1 23 23 TYR CA C 13 61.083 . . 1 . . 76 . A 23 TYR CA . 36207 1 255 . 1 . 1 23 23 TYR CB C 13 38.099 . . 1 . . 158 . A 23 TYR CB . 36207 1 256 . 1 . 1 23 23 TYR CD1 C 13 133.010 . . 1 . . 15 . A 23 TYR CD1 . 36207 1 257 . 1 . 1 23 23 TYR CD2 C 13 133.010 . . 1 . . 15 . A 23 TYR CD2 . 36207 1 258 . 1 . 1 23 23 TYR CE1 C 13 117.986 . . 1 . . 18 . A 23 TYR CE1 . 36207 1 259 . 1 . 1 23 23 TYR CE2 C 13 117.986 . . 1 . . 18 . A 23 TYR CE2 . 36207 1 260 . 1 . 1 23 23 TYR N N 15 123.141 . . 1 . . 133 . A 23 TYR N . 36207 1 261 . 1 . 1 24 24 TRP H H 1 8.435 0.005 . 1 . . 110 . A 24 TRP H . 36207 1 262 . 1 . 1 24 24 TRP HA H 1 4.405 0.004 . 1 . . 29 . A 24 TRP HA . 36207 1 263 . 1 . 1 24 24 TRP HB2 H 1 3.480 0.002 . 2 . . 112 . A 24 TRP HB2 . 36207 1 264 . 1 . 1 24 24 TRP HB3 H 1 3.426 0.002 . 2 . . 113 . A 24 TRP HB3 . 36207 1 265 . 1 . 1 24 24 TRP HD1 H 1 7.281 0.001 . 1 . . 1 . A 24 TRP HD1 . 36207 1 266 . 1 . 1 24 24 TRP HE1 H 1 9.863 0.001 . 1 . . 209 . A 24 TRP HE1 . 36207 1 267 . 1 . 1 24 24 TRP HE3 H 1 7.641 0.002 . 1 . . 6 . A 24 TRP HE3 . 36207 1 268 . 1 . 1 24 24 TRP HZ2 H 1 7.492 0.002 . 1 . . 2 . A 24 TRP HZ2 . 36207 1 269 . 1 . 1 24 24 TRP HZ3 H 1 7.152 0.005 . 1 . . 8 . A 24 TRP HZ3 . 36207 1 270 . 1 . 1 24 24 TRP HH2 H 1 7.252 0.003 . 1 . . 10 . A 24 TRP HH2 . 36207 1 271 . 1 . 1 24 24 TRP CA C 13 59.919 . . 1 . . 85 . A 24 TRP CA . 36207 1 272 . 1 . 1 24 24 TRP CB C 13 29.094 0.008 . 1 . . 231 . A 24 TRP CB . 36207 1 273 . 1 . 1 24 24 TRP CD1 C 13 126.460 . . 1 . . 3 . A 24 TRP CD1 . 36207 1 274 . 1 . 1 24 24 TRP CE3 C 13 120.594 . . 1 . . 7 . A 24 TRP CE3 . 36207 1 275 . 1 . 1 24 24 TRP CZ2 C 13 114.503 . . 1 . . 4 . A 24 TRP CZ2 . 36207 1 276 . 1 . 1 24 24 TRP CZ3 C 13 121.868 . . 1 . . 9 . A 24 TRP CZ3 . 36207 1 277 . 1 . 1 24 24 TRP CH2 C 13 124.494 . . 1 . . 5 . A 24 TRP CH2 . 36207 1 278 . 1 . 1 24 24 TRP N N 15 120.939 . . 1 . . 111 . A 24 TRP N . 36207 1 279 . 1 . 1 24 24 TRP NE1 N 15 127.116 . . 1 . . 210 . A 24 TRP NE1 . 36207 1 280 . 1 . 1 25 25 LEU H H 1 8.364 0.002 . 1 . . 114 . A 25 LEU H . 36207 1 281 . 1 . 1 25 25 LEU HA H 1 4.172 0.005 . 1 . . 30 . A 25 LEU HA . 36207 1 282 . 1 . 1 25 25 LEU HB2 H 1 1.899 0.004 . 2 . . 239 . A 25 LEU HB2 . 36207 1 283 . 1 . 1 25 25 LEU HB3 H 1 1.638 0.004 . 2 . . 240 . A 25 LEU HB3 . 36207 1 284 . 1 . 1 25 25 LEU HG H 1 1.836 0.003 . 1 . . 242 . A 25 LEU HG . 36207 1 285 . 1 . 1 25 25 LEU HD11 H 1 0.941 0.003 . 1 . . 385 . A 25 LEU HD11 . 36207 1 286 . 1 . 1 25 25 LEU HD12 H 1 0.941 0.003 . 1 . . 385 . A 25 LEU HD12 . 36207 1 287 . 1 . 1 25 25 LEU HD13 H 1 0.941 0.003 . 1 . . 385 . A 25 LEU HD13 . 36207 1 288 . 1 . 1 25 25 LEU CA C 13 57.240 . . 1 . . 80 . A 25 LEU CA . 36207 1 289 . 1 . 1 25 25 LEU CB C 13 42.446 . . 1 . . 238 . A 25 LEU CB . 36207 1 290 . 1 . 1 25 25 LEU CG C 13 27.020 . . 1 . . 243 . A 25 LEU CG . 36207 1 291 . 1 . 1 25 25 LEU N N 15 118.583 . . 1 . . 115 . A 25 LEU N . 36207 1 292 . 1 . 1 26 26 THR H H 1 7.770 0.002 . 1 . . 134 . A 26 THR H . 36207 1 293 . 1 . 1 26 26 THR HA H 1 4.230 0.001 . 1 . . 33 . A 26 THR HA . 36207 1 294 . 1 . 1 26 26 THR HB H 1 4.283 0.004 . 1 . . 139 . A 26 THR HB . 36207 1 295 . 1 . 1 26 26 THR HG21 H 1 1.265 0.002 . 1 . . 137 . A 26 THR HG21 . 36207 1 296 . 1 . 1 26 26 THR HG22 H 1 1.265 0.002 . 1 . . 137 . A 26 THR HG22 . 36207 1 297 . 1 . 1 26 26 THR HG23 H 1 1.265 0.002 . 1 . . 137 . A 26 THR HG23 . 36207 1 298 . 1 . 1 26 26 THR CA C 13 63.585 . . 1 . . 77 . A 26 THR CA . 36207 1 299 . 1 . 1 26 26 THR CB C 13 69.856 . . 1 . . 138 . A 26 THR CB . 36207 1 300 . 1 . 1 26 26 THR CG2 C 13 21.250 . . 1 . . 264 . A 26 THR CG2 . 36207 1 301 . 1 . 1 26 26 THR N N 15 109.809 . . 1 . . 135 . A 26 THR N . 36207 1 302 . 1 . 1 27 27 ASN H H 1 7.847 0.002 . 1 . . 140 . A 27 ASN H . 36207 1 303 . 1 . 1 27 27 ASN HA H 1 4.653 0.002 . 1 . . 142 . A 27 ASN HA . 36207 1 304 . 1 . 1 27 27 ASN HB2 H 1 2.507 0.001 . 2 . . 43 . A 27 ASN HB2 . 36207 1 305 . 1 . 1 27 27 ASN HB3 H 1 2.648 0.001 . 2 . . 44 . A 27 ASN HB3 . 36207 1 306 . 1 . 1 27 27 ASN HD21 H 1 7.051 0.001 . 1 . . 49 . A 27 ASN HD21 . 36207 1 307 . 1 . 1 27 27 ASN HD22 H 1 6.552 0.004 . 1 . . 95 . A 27 ASN HD22 . 36207 1 308 . 1 . 1 27 27 ASN CA C 13 54.055 . . 1 . . 143 . A 27 ASN CA . 36207 1 309 . 1 . 1 27 27 ASN CB C 13 39.317 0.009 . 1 . . 214 . A 27 ASN CB . 36207 1 310 . 1 . 1 27 27 ASN N N 15 118.661 . . 1 . . 141 . A 27 ASN N . 36207 1 311 . 1 . 1 28 28 LYS H H 1 8.046 0.003 . 1 . . 144 . A 28 LYS H . 36207 1 312 . 1 . 1 28 28 LYS HA H 1 4.286 0.002 . 1 . . 146 . A 28 LYS HA . 36207 1 313 . 1 . 1 28 28 LYS HB2 H 1 1.724 0.003 . 2 . . 331 . A 28 LYS HB2 . 36207 1 314 . 1 . 1 28 28 LYS HB3 H 1 1.805 0.007 . 2 . . 342 . A 28 LYS HB3 . 36207 1 315 . 1 . 1 28 28 LYS HG2 H 1 1.306 0.003 . 1 . . 324 . A 28 LYS HG2 . 36207 1 316 . 1 . 1 28 28 LYS HD2 H 1 1.592 0.007 . 1 . . 327 . A 28 LYS HD2 . 36207 1 317 . 1 . 1 28 28 LYS HE2 H 1 2.944 0.005 . 2 . . 325 . A 28 LYS HE2 . 36207 1 318 . 1 . 1 28 28 LYS HE3 H 1 2.906 0.002 . 2 . . 326 . A 28 LYS HE3 . 36207 1 319 . 1 . 1 28 28 LYS CA C 13 56.177 . . 1 . . 297 . A 28 LYS CA . 36207 1 320 . 1 . 1 28 28 LYS CB C 13 32.517 . . 1 . . 332 . A 28 LYS CB . 36207 1 321 . 1 . 1 28 28 LYS CG C 13 24.486 . . 1 . . 328 . A 28 LYS CG . 36207 1 322 . 1 . 1 28 28 LYS CD C 13 28.715 . . 1 . . 329 . A 28 LYS CD . 36207 1 323 . 1 . 1 28 28 LYS CE C 13 42.200 0.001 . 1 . . 330 . A 28 LYS CE . 36207 1 324 . 1 . 1 28 28 LYS N N 15 119.297 . . 1 . . 145 . A 28 LYS N . 36207 1 325 . 1 . 1 29 29 VAL H H 1 7.778 0.002 . 1 . . 136 . A 29 VAL H . 36207 1 326 . 1 . 1 29 29 VAL HA H 1 4.382 0.002 . 1 . . 32 . A 29 VAL HA . 36207 1 327 . 1 . 1 29 29 VAL HB H 1 2.098 0.004 . 1 . . 194 . A 29 VAL HB . 36207 1 328 . 1 . 1 29 29 VAL HG11 H 1 0.955 0.007 . 2 . . 200 . A 29 VAL HG11 . 36207 1 329 . 1 . 1 29 29 VAL HG12 H 1 0.955 0.007 . 2 . . 200 . A 29 VAL HG12 . 36207 1 330 . 1 . 1 29 29 VAL HG13 H 1 0.955 0.007 . 2 . . 200 . A 29 VAL HG13 . 36207 1 331 . 1 . 1 29 29 VAL HG21 H 1 0.966 0.002 . 2 . . 201 . A 29 VAL HG21 . 36207 1 332 . 1 . 1 29 29 VAL HG22 H 1 0.966 0.002 . 2 . . 201 . A 29 VAL HG22 . 36207 1 333 . 1 . 1 29 29 VAL HG23 H 1 0.966 0.002 . 2 . . 201 . A 29 VAL HG23 . 36207 1 334 . 1 . 1 29 29 VAL CA C 13 60.105 . . 1 . . 74 . A 29 VAL CA . 36207 1 335 . 1 . 1 29 29 VAL CB C 13 32.756 . . 1 . . 195 . A 29 VAL CB . 36207 1 336 . 1 . 1 29 29 VAL CG1 C 13 20.554 . . 2 . . 279 . A 29 VAL CG1 . 36207 1 337 . 1 . 1 29 29 VAL CG2 C 13 20.904 . . 2 . . 280 . A 29 VAL CG2 . 36207 1 338 . 1 . 1 29 29 VAL N N 15 120.266 . . 1 . . 147 . A 29 VAL N . 36207 1 339 . 1 . 1 30 30 PRO HA H 1 4.497 0.003 . 1 . . 62 . A 30 PRO HA . 36207 1 340 . 1 . 1 30 30 PRO HB2 H 1 2.217 0.001 . 2 . . 257 . A 30 PRO HB2 . 36207 1 341 . 1 . 1 30 30 PRO HB3 H 1 1.986 0.003 . 2 . . 258 . A 30 PRO HB3 . 36207 1 342 . 1 . 1 30 30 PRO HG2 H 1 2.031 0.004 . 1 . . 262 . A 30 PRO HG2 . 36207 1 343 . 1 . 1 30 30 PRO HD2 H 1 3.657 0.003 . 2 . . 63 . A 30 PRO HD2 . 36207 1 344 . 1 . 1 30 30 PRO HD3 H 1 3.852 0.004 . 2 . . 251 . A 30 PRO HD3 . 36207 1 345 . 1 . 1 30 30 PRO CA C 13 63.318 . . 1 . . 84 . A 30 PRO CA . 36207 1 346 . 1 . 1 30 30 PRO CB C 13 31.481 0.005 . 1 . . 256 . A 30 PRO CB . 36207 1 347 . 1 . 1 30 30 PRO CG C 13 27.257 . . 1 . . 263 . A 30 PRO CG . 36207 1 348 . 1 . 1 30 30 PRO CD C 13 50.806 0.002 . 1 . . 64 . A 30 PRO CD . 36207 1 349 . 1 . 1 31 31 ILE H H 1 7.839 0.004 . 1 . . 170 . A 31 ILE H . 36207 1 350 . 1 . 1 31 31 ILE HA H 1 4.158 0.006 . 1 . . 34 . A 31 ILE HA . 36207 1 351 . 1 . 1 31 31 ILE HB H 1 1.832 0.002 . 1 . . 61 . A 31 ILE HB . 36207 1 352 . 1 . 1 31 31 ILE HG12 H 1 1.183 0.003 . 2 . . 227 . A 31 ILE HG12 . 36207 1 353 . 1 . 1 31 31 ILE HG13 H 1 1.502 0.001 . 2 . . 229 . A 31 ILE HG13 . 36207 1 354 . 1 . 1 31 31 ILE HG21 H 1 0.922 0.007 . 1 . . 269 . A 31 ILE HG21 . 36207 1 355 . 1 . 1 31 31 ILE HG22 H 1 0.922 0.007 . 1 . . 269 . A 31 ILE HG22 . 36207 1 356 . 1 . 1 31 31 ILE HG23 H 1 0.922 0.007 . 1 . . 269 . A 31 ILE HG23 . 36207 1 357 . 1 . 1 31 31 ILE HD11 H 1 0.885 0.005 . 1 . . 271 . A 31 ILE HD11 . 36207 1 358 . 1 . 1 31 31 ILE HD12 H 1 0.885 0.005 . 1 . . 271 . A 31 ILE HD12 . 36207 1 359 . 1 . 1 31 31 ILE HD13 H 1 0.885 0.005 . 1 . . 271 . A 31 ILE HD13 . 36207 1 360 . 1 . 1 31 31 ILE CA C 13 61.077 . . 1 . . 78 . A 31 ILE CA . 36207 1 361 . 1 . 1 31 31 ILE CB C 13 39.314 . . 1 . . 224 . A 31 ILE CB . 36207 1 362 . 1 . 1 31 31 ILE CG1 C 13 27.303 0.006 . 1 . . 228 . A 31 ILE CG1 . 36207 1 363 . 1 . 1 31 31 ILE CG2 C 13 17.254 . . 1 . . 268 . A 31 ILE CG2 . 36207 1 364 . 1 . 1 31 31 ILE N N 15 119.990 . . 1 . . 171 . A 31 ILE N . 36207 1 365 . 1 . 1 32 32 LYS H H 1 8.110 0.002 . 1 . . 165 . A 32 LYS H . 36207 1 366 . 1 . 1 32 32 LYS HA H 1 4.399 0.002 . 1 . . 167 . A 32 LYS HA . 36207 1 367 . 1 . 1 32 32 LYS HB2 H 1 1.834 0.003 . 1 . . 319 . A 32 LYS HB2 . 36207 1 368 . 1 . 1 32 32 LYS HG2 H 1 1.436 0.001 . 1 . . 320 . A 32 LYS HG2 . 36207 1 369 . 1 . 1 32 32 LYS HD2 H 1 1.736 0.008 . 1 . . 318 . A 32 LYS HD2 . 36207 1 370 . 1 . 1 32 32 LYS HE2 H 1 3.020 . . 1 . . 311 . A 32 LYS HE2 . 36207 1 371 . 1 . 1 32 32 LYS CA C 13 55.840 . . 1 . . 169 . A 32 LYS CA . 36207 1 372 . 1 . 1 32 32 LYS CB C 13 32.943 . . 1 . . 321 . A 32 LYS CB . 36207 1 373 . 1 . 1 32 32 LYS CG C 13 24.699 . . 1 . . 323 . A 32 LYS CG . 36207 1 374 . 1 . 1 32 32 LYS CD C 13 29.189 . . 1 . . 322 . A 32 LYS CD . 36207 1 375 . 1 . 1 32 32 LYS CE C 13 42.195 . . 1 . . 317 . A 32 LYS CE . 36207 1 376 . 1 . 1 32 32 LYS N N 15 124.739 . . 1 . . 166 . A 32 LYS N . 36207 1 377 . 1 . 1 33 33 ARG H H 1 8.325 0.003 . 1 . . 163 . A 33 ARG H . 36207 1 378 . 1 . 1 33 33 ARG HA H 1 4.649 0.001 . 1 . . 162 . A 33 ARG HA . 36207 1 379 . 1 . 1 33 33 ARG HB2 H 1 1.920 0.007 . 2 . . 307 . A 33 ARG HB2 . 36207 1 380 . 1 . 1 33 33 ARG HB3 H 1 1.787 0.003 . 2 . . 309 . A 33 ARG HB3 . 36207 1 381 . 1 . 1 33 33 ARG HG2 H 1 1.721 0.001 . 1 . . 308 . A 33 ARG HG2 . 36207 1 382 . 1 . 1 33 33 ARG HD2 H 1 3.236 0.002 . 1 . . 285 . A 33 ARG HD2 . 36207 1 383 . 1 . 1 33 33 ARG HE H 1 7.281 0.001 . 1 . . 389 . A 33 ARG HE . 36207 1 384 . 1 . 1 33 33 ARG CA C 13 53.995 . . 1 . . 168 . A 33 ARG CA . 36207 1 385 . 1 . 1 33 33 ARG CB C 13 30.564 . . 1 . . 291 . A 33 ARG CB . 36207 1 386 . 1 . 1 33 33 ARG CG C 13 26.929 . . 1 . . 292 . A 33 ARG CG . 36207 1 387 . 1 . 1 33 33 ARG CD C 13 43.425 . . 1 . . 286 . A 33 ARG CD . 36207 1 388 . 1 . 1 33 33 ARG N N 15 123.846 . . 1 . . 164 . A 33 ARG N . 36207 1 389 . 1 . 1 34 34 PRO HA H 1 4.494 0.002 . 1 . . 55 . A 34 PRO HA . 36207 1 390 . 1 . 1 34 34 PRO HB2 H 1 2.342 0.003 . 2 . . 253 . A 34 PRO HB2 . 36207 1 391 . 1 . 1 34 34 PRO HB3 H 1 2.048 0.002 . 2 . . 255 . A 34 PRO HB3 . 36207 1 392 . 1 . 1 34 34 PRO HG2 H 1 2.043 0.004 . 2 . . 252 . A 34 PRO HG2 . 36207 1 393 . 1 . 1 34 34 PRO HG3 H 1 2.114 0.001 . 2 . . 316 . A 34 PRO HG3 . 36207 1 394 . 1 . 1 34 34 PRO HD2 H 1 3.844 0.002 . 2 . . 160 . A 34 PRO HD2 . 36207 1 395 . 1 . 1 34 34 PRO HD3 H 1 3.693 0.002 . 2 . . 161 . A 34 PRO HD3 . 36207 1 396 . 1 . 1 34 34 PRO CA C 13 63.639 . . 1 . . 54 . A 34 PRO CA . 36207 1 397 . 1 . 1 34 34 PRO CB C 13 31.961 0.0 . 1 . . 254 . A 34 PRO CB . 36207 1 398 . 1 . 1 34 34 PRO CG C 13 27.268 . . 1 . . 67 . A 34 PRO CG . 36207 1 399 . 1 . 1 34 34 PRO CD C 13 50.633 0.006 . 1 . . 56 . A 34 PRO CD . 36207 1 400 . 1 . 1 35 35 SER H H 1 7.854 0.006 . 1 . . 148 . A 35 SER H . 36207 1 401 . 1 . 1 35 35 SER HA H 1 4.292 0.003 . 1 . . 35 . A 35 SER HA . 36207 1 402 . 1 . 1 35 35 SER HB2 H 1 3.909 0.002 . 2 . . 46 . A 35 SER HB2 . 36207 1 403 . 1 . 1 35 35 SER HB3 H 1 3.908 0.002 . 2 . . 150 . A 35 SER HB3 . 36207 1 404 . 1 . 1 35 35 SER CA C 13 59.953 . . 1 . . 48 . A 35 SER CA . 36207 1 405 . 1 . 1 35 35 SER CB C 13 65.043 . . 1 . . 47 . A 35 SER CB . 36207 1 406 . 1 . 1 35 35 SER N N 15 120.968 . . 1 . . 149 . A 35 SER N . 36207 1 stop_ save_