data_36512 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36512 _Entry.Title ; AQEE-30 in a HFIP solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-28 _Entry.Accession_date 2022-12-18 _Entry.Last_release_date 2022-12-18 _Entry.Original_release_date 2022-12-18 _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 NMR' _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_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 . 'Park, O.-S.' . . . . 36512 2 Y. Jeon Y. H. . . 36512 3 C. Cheong C. . . . 36512 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HFIP . 36512 NEUROPEPTIDE . 36512 VGF . 36512 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36512 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 37 36512 '1H chemical shifts' 156 36512 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-10-27 . original BMRB . 36512 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36513 'AQEE-30 in a DPC solution' 36512 PDB 8H0G 'BMRB Entry Tracking System' 36512 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36512 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36430431 _Citation.DOI 10.3390/ijms232213953 _Citation.Full_citation . _Citation.Title ; Structure of AQEE-30 of VGF Neuropeptide in Membrane-Mimicking Environments. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 23 _Citation.Journal_issue 22 _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 2022 _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 One-Sung Park O. S. . . 36512 1 2 Jeong-Kyu Bang J. K. . . 36512 1 3 Chaejoon Cheong C. . . . 36512 1 4 Young-Ho Jeon Y. H. . . 36512 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36512 _Assembly.ID 1 _Assembly.Name 'VGF-derived peptide TLQP-62' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'not present' _Assembly.Molecular_mass 3800.084 _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 . . . . 'VGF-derived peptide' . 36512 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 SER 1 . A 585 SER . start . . 36512 1 . 1 1 10 GLU 10 . A 594 GLU . middle . . 36512 1 . 1 1 11 ARG 11 . A 595 ARG . middle . . 36512 1 . 1 1 12 ARG 12 . A 596 ARG . middle . . 36512 1 . 1 1 13 LEU 13 . A 597 LEU . middle . . 36512 1 . 1 1 14 GLN 14 . A 598 GLN . middle . . 36512 1 . 1 1 15 GLU 15 . A 599 GLU . middle . . 36512 1 . 1 1 16 GLN 16 . A 600 GLN . middle . . 36512 1 . 1 1 17 GLU 17 . A 601 GLU . middle . . 36512 1 . 1 1 18 GLU 18 . A 602 GLU . middle . . 36512 1 . 1 1 19 LEU 19 . A 603 LEU . middle . . 36512 1 . 1 1 2 ALA 2 . A 586 ALA . middle . . 36512 1 . 1 1 20 GLU 20 . A 604 GLU . middle . . 36512 1 . 1 1 21 ASN 21 . A 605 ASN . middle . . 36512 1 . 1 1 22 TYR 22 . A 606 TYR . middle . . 36512 1 . 1 1 23 ILE 23 . A 607 ILE . middle . . 36512 1 . 1 1 24 GLU 24 . A 608 GLU . middle . . 36512 1 . 1 1 25 HIS 25 . A 609 HIS . middle . . 36512 1 . 1 1 26 VAL 26 . A 610 VAL . middle . . 36512 1 . 1 1 27 LEU 27 . A 611 LEU . middle . . 36512 1 . 1 1 28 LEU 28 . A 612 LEU . middle . . 36512 1 . 1 1 29 ARG 29 . A 613 ARG . middle . . 36512 1 . 1 1 3 GLN 3 . A 587 GLN . middle . . 36512 1 . 1 1 30 ARG 30 . A 614 ARG . middle . . 36512 1 . 1 1 31 PRO 31 . A 615 PRO . end no . 36512 1 . 1 1 4 GLU 4 . A 588 GLU . middle . . 36512 1 . 1 1 5 GLU 5 . A 589 GLU . middle . . 36512 1 . 1 1 6 ALA 6 . A 590 ALA . middle . . 36512 1 . 1 1 7 GLU 7 . A 591 GLU . middle . . 36512 1 . 1 1 8 ALA 8 . A 592 ALA . middle . . 36512 1 . 1 1 9 GLU 9 . A 593 GLU . middle . . 36512 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36512 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AQEE-30 _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; SAQEEAEAEERRLQEQEELE NYIEHVLLRRP ; _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3800.084 _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 'VGF-derived peptide' common 36512 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 1 585 SER . 36512 1 2 586 ALA . 36512 1 3 587 GLN . 36512 1 4 588 GLU . 36512 1 5 589 GLU . 36512 1 6 590 ALA . 36512 1 7 591 GLU . 36512 1 8 592 ALA . 36512 1 9 593 GLU . 36512 1 10 594 GLU . 36512 1 11 595 ARG . 36512 1 12 596 ARG . 36512 1 13 597 LEU . 36512 1 14 598 GLN . 36512 1 15 599 GLU . 36512 1 16 600 GLN . 36512 1 17 601 GLU . 36512 1 18 602 GLU . 36512 1 19 603 LEU . 36512 1 20 604 GLU . 36512 1 21 605 ASN . 36512 1 22 606 TYR . 36512 1 23 607 ILE . 36512 1 24 608 GLU . 36512 1 25 609 HIS . 36512 1 26 610 VAL . 36512 1 27 611 LEU . 36512 1 28 612 LEU . 36512 1 29 613 ARG . 36512 1 30 614 ARG . 36512 1 31 615 PRO . 36512 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 36512 1 . ALA 2 2 36512 1 . GLN 3 3 36512 1 . GLU 4 4 36512 1 . GLU 5 5 36512 1 . ALA 6 6 36512 1 . GLU 7 7 36512 1 . ALA 8 8 36512 1 . GLU 9 9 36512 1 . GLU 10 10 36512 1 . ARG 11 11 36512 1 . ARG 12 12 36512 1 . LEU 13 13 36512 1 . GLN 14 14 36512 1 . GLU 15 15 36512 1 . GLN 16 16 36512 1 . GLU 17 17 36512 1 . GLU 18 18 36512 1 . LEU 19 19 36512 1 . GLU 20 20 36512 1 . ASN 21 21 36512 1 . TYR 22 22 36512 1 . ILE 23 23 36512 1 . GLU 24 24 36512 1 . HIS 25 25 36512 1 . VAL 26 26 36512 1 . LEU 27 27 36512 1 . LEU 28 28 36512 1 . ARG 29 29 36512 1 . ARG 30 30 36512 1 . PRO 31 31 36512 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 36512 _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 . . . . . . . . . . . VGF . 36512 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 36512 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . 36512 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 36512 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-15N] AQEE-30, 40% HFIP/50% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '40% HFIP/50% 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 AQEE-30 [U-15N] 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36512 1 2 HFIP 'natural abundance' . . . . . solvent 40 . . % . . . . 36512 1 3 H2O 'natural abundance' . . . . . solvent 50 . . % . . . . 36512 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36512 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 36512 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details conditions_1 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 . mM 36512 1 pH 6.0 . pH 36512 1 pressure 1 . atm 36512 1 temperature 298 . K 36512 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36512 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36512 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36512 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36512 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36512 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36512 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36512 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36512 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36512 3 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 36512 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36512 _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 Bruker 'AVANCE NEO' . 900 . . . 36512 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36512 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36512 1 2 '3D HNHA' . . . . . . . . . . . . . 1 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36512 1 3 '3D HNHB' . . . . . . . . . . . . . 1 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36512 1 4 '3D 1H-15N TOCSY' . . . . . . . . . . . . . 1 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36512 1 5 '3D 1H-15N NOESY' . . . . . . . . . . . . . 1 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36512 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 36512 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36512 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36512 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 36512 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $15N isotropic 36512 1 2 '3D HNHA' 1 $15N isotropic 36512 1 3 '3D HNHB' 1 $15N isotropic 36512 1 4 '3D 1H-15N TOCSY' 1 $15N isotropic 36512 1 5 '3D 1H-15N NOESY' 1 $15N isotropic 36512 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA H H 1 8.957 0.001 . 1 . . . . A 586 ALA H . 36512 1 2 . 1 . 1 2 2 ALA HA H 1 4.268 0.005 . 1 . . . . A 586 ALA HA . 36512 1 3 . 1 . 1 2 2 ALA HB1 H 1 1.550 0.002 . 1 . . . . A 586 ALA HB1 . 36512 1 4 . 1 . 1 2 2 ALA HB2 H 1 1.550 0.002 . 1 . . . . A 586 ALA HB2 . 36512 1 5 . 1 . 1 2 2 ALA HB3 H 1 1.550 0.002 . 1 . . . . A 586 ALA HB3 . 36512 1 6 . 1 . 1 2 2 ALA N N 15 124.375 0.025 . 1 . . . . A 586 ALA N . 36512 1 7 . 1 . 1 3 3 GLN H H 1 8.534 0.002 . 1 . . . . A 587 GLN H . 36512 1 8 . 1 . 1 3 3 GLN HA H 1 4.090 0.003 . 1 . . . . A 587 GLN HA . 36512 1 9 . 1 . 1 3 3 GLN HB2 H 1 2.051 0.002 . 2 . . . . A 587 GLN HB2 . 36512 1 10 . 1 . 1 3 3 GLN HB3 H 1 2.198 0.005 . 2 . . . . A 587 GLN HB3 . 36512 1 11 . 1 . 1 3 3 GLN HG2 H 1 2.483 0.000 . 1 . . . . A 587 GLN HG2 . 36512 1 12 . 1 . 1 3 3 GLN HE21 H 1 7.434 0.004 . 1 . . . . A 587 GLN HE21 . 36512 1 13 . 1 . 1 3 3 GLN HE22 H 1 6.634 0.003 . 1 . . . . A 587 GLN HE22 . 36512 1 14 . 1 . 1 3 3 GLN N N 15 116.596 0.022 . 1 . . . . A 587 GLN N . 36512 1 15 . 1 . 1 3 3 GLN NE2 N 15 109.981 0.071 . 1 . . . . A 587 GLN NE2 . 36512 1 16 . 1 . 1 4 4 GLU H H 1 7.865 0.004 . 1 . . . . A 588 GLU H . 36512 1 17 . 1 . 1 4 4 GLU HA H 1 4.153 0.005 . 1 . . . . A 588 GLU HA . 36512 1 18 . 1 . 1 4 4 GLU HB2 H 1 2.289 0.007 . 2 . . . . A 588 GLU HB2 . 36512 1 19 . 1 . 1 4 4 GLU HB3 H 1 2.151 0.005 . 2 . . . . A 588 GLU HB3 . 36512 1 20 . 1 . 1 4 4 GLU HG2 H 1 2.393 0.000 . 2 . . . . A 588 GLU HG2 . 36512 1 21 . 1 . 1 4 4 GLU HG3 H 1 2.473 0.000 . 2 . . . . A 588 GLU HG3 . 36512 1 22 . 1 . 1 4 4 GLU N N 15 118.131 0.013 . 1 . . . . A 588 GLU N . 36512 1 23 . 1 . 1 5 5 GLU H H 1 7.920 0.003 . 1 . . . . A 589 GLU H . 36512 1 24 . 1 . 1 5 5 GLU HA H 1 4.148 0.004 . 1 . . . . A 589 GLU HA . 36512 1 25 . 1 . 1 5 5 GLU HB2 H 1 2.219 0.006 . 1 . . . . A 589 GLU HB2 . 36512 1 26 . 1 . 1 5 5 GLU HG2 H 1 2.438 0.000 . 2 . . . . A 589 GLU HG2 . 36512 1 27 . 1 . 1 5 5 GLU HG3 H 1 2.559 0.000 . 2 . . . . A 589 GLU HG3 . 36512 1 28 . 1 . 1 5 5 GLU N N 15 119.066 0.018 . 1 . . . . A 589 GLU N . 36512 1 29 . 1 . 1 6 6 ALA H H 1 8.324 0.002 . 1 . . . . A 590 ALA H . 36512 1 30 . 1 . 1 6 6 ALA HA H 1 4.226 0.005 . 1 . . . . A 590 ALA HA . 36512 1 31 . 1 . 1 6 6 ALA HB1 H 1 1.586 0.004 . 1 . . . . A 590 ALA HB1 . 36512 1 32 . 1 . 1 6 6 ALA HB2 H 1 1.586 0.004 . 1 . . . . A 590 ALA HB2 . 36512 1 33 . 1 . 1 6 6 ALA HB3 H 1 1.586 0.004 . 1 . . . . A 590 ALA HB3 . 36512 1 34 . 1 . 1 6 6 ALA N N 15 122.627 0.026 . 1 . . . . A 590 ALA N . 36512 1 35 . 1 . 1 7 7 GLU H H 1 8.146 0.002 . 1 . . . . A 591 GLU H . 36512 1 36 . 1 . 1 7 7 GLU HA H 1 4.101 0.003 . 1 . . . . A 591 GLU HA . 36512 1 37 . 1 . 1 7 7 GLU HB2 H 1 2.176 0.001 . 2 . . . . A 591 GLU HB2 . 36512 1 38 . 1 . 1 7 7 GLU HB3 H 1 2.250 0.000 . 2 . . . . A 591 GLU HB3 . 36512 1 39 . 1 . 1 7 7 GLU HG2 H 1 2.384 0.000 . 2 . . . . A 591 GLU HG2 . 36512 1 40 . 1 . 1 7 7 GLU HG3 H 1 2.626 0.000 . 2 . . . . A 591 GLU HG3 . 36512 1 41 . 1 . 1 7 7 GLU N N 15 117.717 0.025 . 1 . . . . A 591 GLU N . 36512 1 42 . 1 . 1 8 8 ALA H H 1 8.087 0.002 . 1 . . . . A 592 ALA H . 36512 1 43 . 1 . 1 8 8 ALA HA H 1 4.171 0.005 . 1 . . . . A 592 ALA HA . 36512 1 44 . 1 . 1 8 8 ALA HB1 H 1 1.625 0.003 . 1 . . . . A 592 ALA HB1 . 36512 1 45 . 1 . 1 8 8 ALA HB2 H 1 1.625 0.003 . 1 . . . . A 592 ALA HB2 . 36512 1 46 . 1 . 1 8 8 ALA HB3 H 1 1.625 0.003 . 1 . . . . A 592 ALA HB3 . 36512 1 47 . 1 . 1 8 8 ALA N N 15 121.709 0.013 . 1 . . . . A 592 ALA N . 36512 1 48 . 1 . 1 9 9 GLU H H 1 8.149 0.004 . 1 . . . . A 593 GLU H . 36512 1 49 . 1 . 1 9 9 GLU HA H 1 4.290 0.004 . 1 . . . . A 593 GLU HA . 36512 1 50 . 1 . 1 9 9 GLU HB2 H 1 2.224 0.004 . 2 . . . . A 593 GLU HB2 . 36512 1 51 . 1 . 1 9 9 GLU HB3 H 1 2.253 0.000 . 2 . . . . A 593 GLU HB3 . 36512 1 52 . 1 . 1 9 9 GLU HG2 H 1 2.489 0.000 . 1 . . . . A 593 GLU HG2 . 36512 1 53 . 1 . 1 9 9 GLU N N 15 118.870 0.022 . 1 . . . . A 593 GLU N . 36512 1 54 . 1 . 1 10 10 GLU H H 1 8.311 0.002 . 1 . . . . A 594 GLU H . 36512 1 55 . 1 . 1 10 10 GLU HA H 1 4.091 0.000 . 1 . . . . A 594 GLU HA . 36512 1 56 . 1 . 1 10 10 GLU HB2 H 1 2.272 0.003 . 1 . . . . A 594 GLU HB2 . 36512 1 57 . 1 . 1 10 10 GLU HG2 H 1 2.412 0.000 . 2 . . . . A 594 GLU HG2 . 36512 1 58 . 1 . 1 10 10 GLU HG3 H 1 2.567 0.000 . 2 . . . . A 594 GLU HG3 . 36512 1 59 . 1 . 1 10 10 GLU N N 15 119.099 0.030 . 1 . . . . A 594 GLU N . 36512 1 60 . 1 . 1 11 11 ARG H H 1 8.182 0.002 . 1 . . . . A 595 ARG H . 36512 1 61 . 1 . 1 11 11 ARG HA H 1 4.181 0.001 . 1 . . . . A 595 ARG HA . 36512 1 62 . 1 . 1 11 11 ARG HB2 H 1 2.069 0.004 . 1 . . . . A 595 ARG HB2 . 36512 1 63 . 1 . 1 11 11 ARG HG2 H 1 1.881 0.002 . 2 . . . . A 595 ARG HG2 . 36512 1 64 . 1 . 1 11 11 ARG HG3 H 1 1.783 0.001 . 2 . . . . A 595 ARG HG3 . 36512 1 65 . 1 . 1 11 11 ARG HD2 H 1 3.300 0.000 . 1 . . . . A 595 ARG HD2 . 36512 1 66 . 1 . 1 11 11 ARG HE H 1 7.430 0.002 . 1 . . . . A 595 ARG HE . 36512 1 67 . 1 . 1 11 11 ARG HH12 H 1 6.637 0.000 . 1 . . . . A 595 ARG HH12 . 36512 1 68 . 1 . 1 11 11 ARG HH22 H 1 6.637 0.000 . 1 . . . . A 595 ARG HH22 . 36512 1 69 . 1 . 1 11 11 ARG N N 15 118.657 0.033 . 1 . . . . A 595 ARG N . 36512 1 70 . 1 . 1 11 11 ARG NE N 15 84.207 0.003 . 1 . . . . A 595 ARG NE . 36512 1 71 . 1 . 1 12 12 ARG H H 1 8.248 0.001 . 1 . . . . A 596 ARG H . 36512 1 72 . 1 . 1 12 12 ARG HA H 1 4.172 0.001 . 1 . . . . A 596 ARG HA . 36512 1 73 . 1 . 1 12 12 ARG HB2 H 1 2.106 0.003 . 1 . . . . A 596 ARG HB2 . 36512 1 74 . 1 . 1 12 12 ARG HG2 H 1 1.888 0.002 . 2 . . . . A 596 ARG HG2 . 36512 1 75 . 1 . 1 12 12 ARG HG3 H 1 1.735 0.007 . 2 . . . . A 596 ARG HG3 . 36512 1 76 . 1 . 1 12 12 ARG HD2 H 1 3.238 0.000 . 2 . . . . A 596 ARG HD2 . 36512 1 77 . 1 . 1 12 12 ARG HD3 H 1 3.342 0.000 . 2 . . . . A 596 ARG HD3 . 36512 1 78 . 1 . 1 12 12 ARG HE H 1 7.550 0.001 . 1 . . . . A 596 ARG HE . 36512 1 79 . 1 . 1 12 12 ARG HH11 H 1 6.705 0.000 . 1 . . . . A 596 ARG HH11 . 36512 1 80 . 1 . 1 12 12 ARG HH22 H 1 6.705 0.000 . 1 . . . . A 596 ARG HH22 . 36512 1 81 . 1 . 1 12 12 ARG N N 15 120.210 0.012 . 1 . . . . A 596 ARG N . 36512 1 82 . 1 . 1 12 12 ARG NE N 15 83.210 0.027 . 1 . . . . A 596 ARG NE . 36512 1 83 . 1 . 1 13 13 LEU H H 1 8.302 0.004 . 1 . . . . A 597 LEU H . 36512 1 84 . 1 . 1 13 13 LEU HA H 1 4.203 0.006 . 1 . . . . A 597 LEU HA . 36512 1 85 . 1 . 1 13 13 LEU HB2 H 1 1.725 0.002 . 2 . . . . A 597 LEU HB2 . 36512 1 86 . 1 . 1 13 13 LEU HB3 H 1 2.000 0.002 . 2 . . . . A 597 LEU HB3 . 36512 1 87 . 1 . 1 13 13 LEU N N 15 120.324 0.021 . 1 . . . . A 597 LEU N . 36512 1 88 . 1 . 1 14 14 GLN H H 1 8.241 0.002 . 1 . . . . A 598 GLN H . 36512 1 89 . 1 . 1 14 14 GLN HA H 1 4.140 0.002 . 1 . . . . A 598 GLN HA . 36512 1 90 . 1 . 1 14 14 GLN HB2 H 1 2.278 0.000 . 2 . . . . A 598 GLN HB2 . 36512 1 91 . 1 . 1 14 14 GLN HB3 H 1 2.377 0.000 . 2 . . . . A 598 GLN HB3 . 36512 1 92 . 1 . 1 14 14 GLN HG2 H 1 2.493 0.000 . 2 . . . . A 598 GLN HG2 . 36512 1 93 . 1 . 1 14 14 GLN HG3 H 1 2.693 0.000 . 2 . . . . A 598 GLN HG3 . 36512 1 94 . 1 . 1 14 14 GLN HE21 H 1 7.329 0.002 . 1 . . . . A 598 GLN HE21 . 36512 1 95 . 1 . 1 14 14 GLN HE22 H 1 6.528 0.003 . 1 . . . . A 598 GLN HE22 . 36512 1 96 . 1 . 1 14 14 GLN N N 15 118.860 0.021 . 1 . . . . A 598 GLN N . 36512 1 97 . 1 . 1 14 14 GLN NE2 N 15 109.304 0.068 . 1 . . . . A 598 GLN NE2 . 36512 1 98 . 1 . 1 15 15 GLU H H 1 8.461 0.002 . 1 . . . . A 599 GLU H . 36512 1 99 . 1 . 1 15 15 GLU HA H 1 4.123 0.003 . 1 . . . . A 599 GLU HA . 36512 1 100 . 1 . 1 15 15 GLU HB2 H 1 2.369 0.001 . 2 . . . . A 599 GLU HB2 . 36512 1 101 . 1 . 1 15 15 GLU HB3 H 1 2.205 0.001 . 2 . . . . A 599 GLU HB3 . 36512 1 102 . 1 . 1 15 15 GLU HG2 H 1 2.647 0.000 . 1 . . . . A 599 GLU HG2 . 36512 1 103 . 1 . 1 15 15 GLU N N 15 119.599 0.022 . 1 . . . . A 599 GLU N . 36512 1 104 . 1 . 1 16 16 GLN H H 1 8.300 0.001 . 1 . . . . A 600 GLN H . 36512 1 105 . 1 . 1 16 16 GLN HA H 1 4.092 0.001 . 1 . . . . A 600 GLN HA . 36512 1 106 . 1 . 1 16 16 GLN HB2 H 1 2.337 0.003 . 1 . . . . A 600 GLN HB2 . 36512 1 107 . 1 . 1 16 16 GLN HG2 H 1 2.463 0.000 . 2 . . . . A 600 GLN HG2 . 36512 1 108 . 1 . 1 16 16 GLN HG3 H 1 2.581 0.000 . 2 . . . . A 600 GLN HG3 . 36512 1 109 . 1 . 1 16 16 GLN HE21 H 1 7.402 0.001 . 1 . . . . A 600 GLN HE21 . 36512 1 110 . 1 . 1 16 16 GLN HE22 H 1 6.311 0.002 . 1 . . . . A 600 GLN HE22 . 36512 1 111 . 1 . 1 16 16 GLN N N 15 118.909 0.008 . 1 . . . . A 600 GLN N . 36512 1 112 . 1 . 1 16 16 GLN NE2 N 15 108.230 0.074 . 1 . . . . A 600 GLN NE2 . 36512 1 113 . 1 . 1 17 17 GLU H H 1 8.361 0.005 . 1 . . . . A 601 GLU H . 36512 1 114 . 1 . 1 17 17 GLU HA H 1 4.163 0.007 . 1 . . . . A 601 GLU HA . 36512 1 115 . 1 . 1 17 17 GLU HB2 H 1 2.288 0.008 . 1 . . . . A 601 GLU HB2 . 36512 1 116 . 1 . 1 17 17 GLU HG2 H 1 2.611 0.000 . 2 . . . . A 601 GLU HG2 . 36512 1 117 . 1 . 1 17 17 GLU HG3 H 1 2.462 0.000 . 2 . . . . A 601 GLU HG3 . 36512 1 118 . 1 . 1 17 17 GLU N N 15 118.932 0.016 . 1 . . . . A 601 GLU N . 36512 1 119 . 1 . 1 18 18 GLU H H 1 8.270 0.004 . 1 . . . . A 602 GLU H . 36512 1 120 . 1 . 1 18 18 GLU HA H 1 4.202 0.010 . 1 . . . . A 602 GLU HA . 36512 1 121 . 1 . 1 18 18 GLU HB2 H 1 2.253 0.001 . 2 . . . . A 602 GLU HB2 . 36512 1 122 . 1 . 1 18 18 GLU HB3 H 1 2.326 0.000 . 2 . . . . A 602 GLU HB3 . 36512 1 123 . 1 . 1 18 18 GLU HG2 H 1 2.462 0.000 . 2 . . . . A 602 GLU HG2 . 36512 1 124 . 1 . 1 18 18 GLU HG3 H 1 2.582 0.000 . 2 . . . . A 602 GLU HG3 . 36512 1 125 . 1 . 1 18 18 GLU N N 15 120.190 0.015 . 1 . . . . A 602 GLU N . 36512 1 126 . 1 . 1 19 19 LEU H H 1 8.374 0.002 . 1 . . . . A 603 LEU H . 36512 1 127 . 1 . 1 19 19 LEU HA H 1 4.342 0.005 . 1 . . . . A 603 LEU HA . 36512 1 128 . 1 . 1 19 19 LEU HB2 H 1 1.808 0.003 . 2 . . . . A 603 LEU HB2 . 36512 1 129 . 1 . 1 19 19 LEU HB3 H 1 2.027 0.005 . 2 . . . . A 603 LEU HB3 . 36512 1 130 . 1 . 1 19 19 LEU N N 15 122.132 0.026 . 1 . . . . A 603 LEU N . 36512 1 131 . 1 . 1 20 20 GLU H H 1 8.648 0.001 . 1 . . . . A 604 GLU H . 36512 1 132 . 1 . 1 20 20 GLU HA H 1 4.004 0.003 . 1 . . . . A 604 GLU HA . 36512 1 133 . 1 . 1 20 20 GLU HB2 H 1 2.236 0.021 . 1 . . . . A 604 GLU HB2 . 36512 1 134 . 1 . 1 20 20 GLU N N 15 117.687 0.035 . 1 . . . . A 604 GLU N . 36512 1 135 . 1 . 1 21 21 ASN H H 1 8.232 0.002 . 1 . . . . A 605 ASN H . 36512 1 136 . 1 . 1 21 21 ASN HA H 1 4.600 0.003 . 1 . . . . A 605 ASN HA . 36512 1 137 . 1 . 1 21 21 ASN HB2 H 1 2.935 0.004 . 2 . . . . A 605 ASN HB2 . 36512 1 138 . 1 . 1 21 21 ASN HB3 H 1 3.147 0.002 . 2 . . . . A 605 ASN HB3 . 36512 1 139 . 1 . 1 21 21 ASN HD21 H 1 7.753 0.002 . 1 . . . . A 605 ASN HD21 . 36512 1 140 . 1 . 1 21 21 ASN HD22 H 1 6.767 0.002 . 1 . . . . A 605 ASN HD22 . 36512 1 141 . 1 . 1 21 21 ASN N N 15 116.322 0.028 . 1 . . . . A 605 ASN N . 36512 1 142 . 1 . 1 21 21 ASN ND2 N 15 111.996 0.062 . 1 . . . . A 605 ASN ND2 . 36512 1 143 . 1 . 1 22 22 TYR H H 1 8.499 0.003 . 1 . . . . A 606 TYR H . 36512 1 144 . 1 . 1 22 22 TYR HA H 1 4.332 0.002 . 1 . . . . A 606 TYR HA . 36512 1 145 . 1 . 1 22 22 TYR HB2 H 1 3.489 0.011 . 2 . . . . A 606 TYR HB2 . 36512 1 146 . 1 . 1 22 22 TYR HB3 H 1 3.353 0.004 . 2 . . . . A 606 TYR HB3 . 36512 1 147 . 1 . 1 22 22 TYR N N 15 123.362 0.014 . 1 . . . . A 606 TYR N . 36512 1 148 . 1 . 1 23 23 ILE H H 1 9.027 0.001 . 1 . . . . A 607 ILE H . 36512 1 149 . 1 . 1 23 23 ILE HA H 1 3.583 0.004 . 1 . . . . A 607 ILE HA . 36512 1 150 . 1 . 1 23 23 ILE HB H 1 2.053 0.004 . 1 . . . . A 607 ILE HB . 36512 1 151 . 1 . 1 23 23 ILE N N 15 121.078 0.015 . 1 . . . . A 607 ILE N . 36512 1 152 . 1 . 1 24 24 GLU H H 1 8.526 0.002 . 1 . . . . A 608 GLU H . 36512 1 153 . 1 . 1 24 24 GLU HA H 1 3.895 0.003 . 1 . . . . A 608 GLU HA . 36512 1 154 . 1 . 1 24 24 GLU HB2 H 1 1.864 0.002 . 2 . . . . A 608 GLU HB2 . 36512 1 155 . 1 . 1 24 24 GLU HB3 H 1 2.145 0.000 . 2 . . . . A 608 GLU HB3 . 36512 1 156 . 1 . 1 24 24 GLU N N 15 115.730 0.024 . 1 . . . . A 608 GLU N . 36512 1 157 . 1 . 1 25 25 HIS H H 1 8.035 0.003 . 1 . . . . A 609 HIS H . 36512 1 158 . 1 . 1 25 25 HIS HA H 1 4.612 0.003 . 1 . . . . A 609 HIS HA . 36512 1 159 . 1 . 1 25 25 HIS HB2 H 1 3.327 0.011 . 1 . . . . A 609 HIS HB2 . 36512 1 160 . 1 . 1 25 25 HIS N N 15 111.610 0.013 . 1 . . . . A 609 HIS N . 36512 1 161 . 1 . 1 26 26 VAL H H 1 8.329 0.002 . 1 . . . . A 610 VAL H . 36512 1 162 . 1 . 1 26 26 VAL HA H 1 3.894 0.005 . 1 . . . . A 610 VAL HA . 36512 1 163 . 1 . 1 26 26 VAL HB H 1 1.926 0.004 . 1 . . . . A 610 VAL HB . 36512 1 164 . 1 . 1 26 26 VAL HG11 H 1 0.847 0.000 . 1 . . . . A 610 VAL HG11 . 36512 1 165 . 1 . 1 26 26 VAL HG12 H 1 0.847 0.000 . 1 . . . . A 610 VAL HG12 . 36512 1 166 . 1 . 1 26 26 VAL HG13 H 1 0.847 0.000 . 1 . . . . A 610 VAL HG13 . 36512 1 167 . 1 . 1 26 26 VAL N N 15 119.565 0.034 . 1 . . . . A 610 VAL N . 36512 1 168 . 1 . 1 27 27 LEU H H 1 8.039 0.003 . 1 . . . . A 611 LEU H . 36512 1 169 . 1 . 1 27 27 LEU HA H 1 4.251 0.005 . 1 . . . . A 611 LEU HA . 36512 1 170 . 1 . 1 27 27 LEU HB2 H 1 1.961 0.007 . 2 . . . . A 611 LEU HB2 . 36512 1 171 . 1 . 1 27 27 LEU HB3 H 1 1.644 0.006 . 2 . . . . A 611 LEU HB3 . 36512 1 172 . 1 . 1 27 27 LEU N N 15 118.695 0.017 . 1 . . . . A 611 LEU N . 36512 1 173 . 1 . 1 28 28 LEU H H 1 8.017 0.003 . 1 . . . . A 612 LEU H . 36512 1 174 . 1 . 1 28 28 LEU HA H 1 4.384 0.005 . 1 . . . . A 612 LEU HA . 36512 1 175 . 1 . 1 28 28 LEU HB2 H 1 2.004 0.004 . 2 . . . . A 612 LEU HB2 . 36512 1 176 . 1 . 1 28 28 LEU HB3 H 1 1.593 0.003 . 2 . . . . A 612 LEU HB3 . 36512 1 177 . 1 . 1 28 28 LEU N N 15 115.965 0.024 . 1 . . . . A 612 LEU N . 36512 1 178 . 1 . 1 29 29 ARG H H 1 7.204 0.003 . 1 . . . . A 613 ARG H . 36512 1 179 . 1 . 1 29 29 ARG HA H 1 4.196 0.004 . 1 . . . . A 613 ARG HA . 36512 1 180 . 1 . 1 29 29 ARG HB2 H 1 1.954 0.004 . 1 . . . . A 613 ARG HB2 . 36512 1 181 . 1 . 1 29 29 ARG HG2 H 1 1.658 0.000 . 1 . . . . A 613 ARG HG2 . 36512 1 182 . 1 . 1 29 29 ARG HD2 H 1 3.244 0.000 . 1 . . . . A 613 ARG HD2 . 36512 1 183 . 1 . 1 29 29 ARG HE H 1 7.155 0.002 . 1 . . . . A 613 ARG HE . 36512 1 184 . 1 . 1 29 29 ARG N N 15 115.712 0.018 . 1 . . . . A 613 ARG N . 36512 1 185 . 1 . 1 29 29 ARG NE N 15 84.323 0.032 . 1 . . . . A 613 ARG NE . 36512 1 186 . 1 . 1 30 30 ARG H H 1 8.110 0.002 . 1 . . . . A 614 ARG H . 36512 1 187 . 1 . 1 30 30 ARG HA H 1 4.700 0.003 . 1 . . . . A 614 ARG HA . 36512 1 188 . 1 . 1 30 30 ARG HB2 H 1 1.946 0.002 . 1 . . . . A 614 ARG HB2 . 36512 1 189 . 1 . 1 30 30 ARG HG2 H 1 1.773 0.003 . 1 . . . . A 614 ARG HG2 . 36512 1 190 . 1 . 1 30 30 ARG HD2 H 1 3.226 0.002 . 1 . . . . A 614 ARG HD2 . 36512 1 191 . 1 . 1 30 30 ARG HE H 1 7.218 0.002 . 1 . . . . A 614 ARG HE . 36512 1 192 . 1 . 1 30 30 ARG N N 15 120.970 0.028 . 1 . . . . A 614 ARG N . 36512 1 193 . 1 . 1 30 30 ARG NE N 15 84.096 0.007 . 1 . . . . A 614 ARG NE . 36512 1 stop_ save_