data_4615 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4615 _Entry.Title ; Solution Structure of PAFP-S: A new Knottin-type Antifungal Peptide from the seeds of Phytolacca americana ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-05 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2000-09-07 _Entry.Original_release_date 2000-09-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 G. Gao . H. . . 4615 2 W. Liu . . . . 4615 3 J. Dai . X. . . 4615 4 J. Wang . F. . . 4615 5 Z. Hu . . . . 4615 6 Y. Zhang . . . . 4615 7 D. Wang . C. . . 4615 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4615 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 203 4615 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 . . 2002-01-23 . original BMRB . 4615 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4615 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21435646 _Citation.DOI . _Citation.PubMed_ID 11551192 _Citation.Full_citation . _Citation.Title ; Solution Structure of PAFP-S: A new Knottin-type Antifungal Peptide from the seeds of Phytolacca americana ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 37 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10973 _Citation.Page_last 10978 _Citation.Year 2001 _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 G. Gao . H. . . 4615 1 2 W. Liu . . . . 4615 1 3 J. Dai . X. . . 4615 1 4 J. Wang . F. . . 4615 1 5 Z. Hu . . . . 4615 1 6 Y. Zhang . . . . 4615 1 7 D. Wang . C. . . 4615 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antifungal peptide' 4615 1 'knottin-like motif' 4615 1 'solution structure' 4615 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_antifungal_peptide _Assembly.Sf_category assembly _Assembly.Sf_framecode system_antifungal_peptide _Assembly.Entry_ID 4615 _Assembly.ID 1 _Assembly.Name 'antifungal peptide' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4615 1 stop_ 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 'antifungal peptide' 1 $antifungal_peptide . . yes native . . . . . 4615 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . . . 4615 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 4615 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 4615 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1DKC . . . . . . 4615 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'antifungal peptide' abbreviation 4615 1 'antifungal peptide' system 4615 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_antifungal_peptide _Entity.Sf_category entity _Entity.Sf_framecode antifungal_peptide _Entity.Entry_ID 4615 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'antifungal peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AGCIKNGGRCNASAGPPYCC SSYCFQIAGQSYGVCKNR ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1DKC . 'Solution Structure Of Pafp-S, An Antifungal Peptide From The Seeds Of Phytolacca Americana' . . . . . 97.37 38 100.00 100.00 3.61e-12 . . . . 4615 1 2 no DBJ BAA88893 . 'anti-fungal protein precursor [Phytolacca americana]' . . . . . 100.00 65 100.00 100.00 4.52e-14 . . . . 4615 1 3 no GenBank AAC05129 . 'anti-fungal protein precursor [Phytolacca americana]' . . . . . 100.00 65 100.00 100.00 4.52e-14 . . . . 4615 1 4 no GenBank AAD17942 . 'anti-fungal protein [Phytolacca americana]' . . . . . 100.00 65 100.00 100.00 4.52e-14 . . . . 4615 1 5 no SWISS-PROT P81418 . 'Antimicrobial peptide 1 precursor (Pa-AMP-1) (AMP1) (Anti-fungal protein 1) (AFPS-1) (PAFP-S)' . . . . . 100.00 65 100.00 100.00 4.52e-14 . . . . 4615 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'antifungal peptide' common 4615 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 . ALA . 4615 1 2 . GLY . 4615 1 3 . CYS . 4615 1 4 . ILE . 4615 1 5 . LYS . 4615 1 6 . ASN . 4615 1 7 . GLY . 4615 1 8 . GLY . 4615 1 9 . ARG . 4615 1 10 . CYS . 4615 1 11 . ASN . 4615 1 12 . ALA . 4615 1 13 . SER . 4615 1 14 . ALA . 4615 1 15 . GLY . 4615 1 16 . PRO . 4615 1 17 . PRO . 4615 1 18 . TYR . 4615 1 19 . CYS . 4615 1 20 . CYS . 4615 1 21 . SER . 4615 1 22 . SER . 4615 1 23 . TYR . 4615 1 24 . CYS . 4615 1 25 . PHE . 4615 1 26 . GLN . 4615 1 27 . ILE . 4615 1 28 . ALA . 4615 1 29 . GLY . 4615 1 30 . GLN . 4615 1 31 . SER . 4615 1 32 . TYR . 4615 1 33 . GLY . 4615 1 34 . VAL . 4615 1 35 . CYS . 4615 1 36 . LYS . 4615 1 37 . ASN . 4615 1 38 . ARG . 4615 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 . ALA 1 1 4615 1 . GLY 2 2 4615 1 . CYS 3 3 4615 1 . ILE 4 4 4615 1 . LYS 5 5 4615 1 . ASN 6 6 4615 1 . GLY 7 7 4615 1 . GLY 8 8 4615 1 . ARG 9 9 4615 1 . CYS 10 10 4615 1 . ASN 11 11 4615 1 . ALA 12 12 4615 1 . SER 13 13 4615 1 . ALA 14 14 4615 1 . GLY 15 15 4615 1 . PRO 16 16 4615 1 . PRO 17 17 4615 1 . TYR 18 18 4615 1 . CYS 19 19 4615 1 . CYS 20 20 4615 1 . SER 21 21 4615 1 . SER 22 22 4615 1 . TYR 23 23 4615 1 . CYS 24 24 4615 1 . PHE 25 25 4615 1 . GLN 26 26 4615 1 . ILE 27 27 4615 1 . ALA 28 28 4615 1 . GLY 29 29 4615 1 . GLN 30 30 4615 1 . SER 31 31 4615 1 . TYR 32 32 4615 1 . GLY 33 33 4615 1 . VAL 34 34 4615 1 . CYS 35 35 4615 1 . LYS 36 36 4615 1 . ASN 37 37 4615 1 . ARG 38 38 4615 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 4615 _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 $antifungal_peptide . 3527 organism . 'Phytolacca americana' Pokeweed . . Eukaryota Viridiplantae Phytolacca americana . . . . . . . . . . . . seed 4615 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 4615 _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 $antifungal_peptide . 'purified from natural source' . . . . . . . . . . . . . . . . 4615 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4615 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'antifungal peptide' . . . 1 $antifungal_peptide . . 4 . . mM . . . . 4615 1 2 DSS . . . . . . . 0.2 . . mM . . . . 4615 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4615 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 0.1 pH 4615 1 temperature 300 1 K 4615 1 stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Software.Sf_category software _Software.Sf_framecode UXNMR _Software.Entry_ID 4615 _Software.ID 1 _Software.Type . _Software.Name UXNMR _Software.Version 1.0 _Software.DOI . _Software.Details BRUKER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID COLLECTION 4615 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4615 _Software.ID 2 _Software.Type . _Software.Name FELIX _Software.Version 97 _Software.DOI . _Software.Details BIOSYM loop_ _Task.Task _Task.Entry_ID _Task.Software_ID PROCESSING 4615 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4615 _Software.ID 3 _Software.Type . _Software.Name X-PLOR _Software.Version 3.851 _Software.DOI . _Software.Details BRUNGER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID REFINEMENT 4615 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4615 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4615 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 600 . . . 4615 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 4615 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4615 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4615 1 3 '2D COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4615 1 4 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4615 1 5 E-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4615 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4615 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct . internal . . . . 4615 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4615 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 NOESY' 1 $sample_1 . 4615 1 2 DQF-COSY 1 $sample_1 . 4615 1 3 '2D COSY' 1 $sample_1 . 4615 1 4 '2D TOCSY' 1 $sample_1 . 4615 1 5 E-COSY 1 $sample_1 . 4615 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 7.78 . . 1 . . . . . . . . . 4615 1 2 . 1 1 1 1 ALA HA H 1 4.46 . . 1 . . . . . . . . . 4615 1 3 . 1 1 1 1 ALA HB1 H 1 1.52 . . 1 . . . . . . . . . 4615 1 4 . 1 1 1 1 ALA HB2 H 1 1.52 . . 1 . . . . . . . . . 4615 1 5 . 1 1 1 1 ALA HB3 H 1 1.52 . . 1 . . . . . . . . . 4615 1 6 . 1 1 2 2 GLY H H 1 8.11 . . 1 . . . . . . . . . 4615 1 7 . 1 1 2 2 GLY HA2 H 1 4.07 . . 2 . . . . . . . . . 4615 1 8 . 1 1 3 3 CYS H H 1 8.13 . . 1 . . . . . . . . . 4615 1 9 . 1 1 3 3 CYS HA H 1 5.07 . . 1 . . . . . . . . . 4615 1 10 . 1 1 3 3 CYS HB2 H 1 3.28 . . 2 . . . . . . . . . 4615 1 11 . 1 1 3 3 CYS HB3 H 1 3.23 . . 2 . . . . . . . . . 4615 1 12 . 1 1 4 4 ILE H H 1 9.03 . . 1 . . . . . . . . . 4615 1 13 . 1 1 4 4 ILE HA H 1 4.08 . . 1 . . . . . . . . . 4615 1 14 . 1 1 4 4 ILE HB H 1 1.90 . . 2 . . . . . . . . . 4615 1 15 . 1 1 4 4 ILE HG12 H 1 1.40 . . 2 . . . . . . . . . 4615 1 16 . 1 1 4 4 ILE HG13 H 1 1.00 . . 2 . . . . . . . . . 4615 1 17 . 1 1 4 4 ILE HG21 H 1 1.06 . . 1 . . . . . . . . . 4615 1 18 . 1 1 4 4 ILE HG22 H 1 1.06 . . 1 . . . . . . . . . 4615 1 19 . 1 1 4 4 ILE HG23 H 1 1.06 . . 1 . . . . . . . . . 4615 1 20 . 1 1 4 4 ILE HD11 H 1 0.80 . . 1 . . . . . . . . . 4615 1 21 . 1 1 4 4 ILE HD12 H 1 0.80 . . 1 . . . . . . . . . 4615 1 22 . 1 1 4 4 ILE HD13 H 1 0.80 . . 1 . . . . . . . . . 4615 1 23 . 1 1 5 5 LYS H H 1 8.87 . . 1 . . . . . . . . . 4615 1 24 . 1 1 5 5 LYS HA H 1 4.08 . . 1 . . . . . . . . . 4615 1 25 . 1 1 5 5 LYS HB2 H 1 1.84 . . 2 . . . . . . . . . 4615 1 26 . 1 1 5 5 LYS HG2 H 1 1.56 . . 2 . . . . . . . . . 4615 1 27 . 1 1 5 5 LYS HD2 H 1 1.74 . . 2 . . . . . . . . . 4615 1 28 . 1 1 5 5 LYS HE2 H 1 3.23 . . 2 . . . . . . . . . 4615 1 29 . 1 1 5 5 LYS HZ1 H 1 7.22 . . 1 . . . . . . . . . 4615 1 30 . 1 1 5 5 LYS HZ2 H 1 7.22 . . 1 . . . . . . . . . 4615 1 31 . 1 1 5 5 LYS HZ3 H 1 7.22 . . 1 . . . . . . . . . 4615 1 32 . 1 1 6 6 ASN H H 1 8.47 . . 1 . . . . . . . . . 4615 1 33 . 1 1 6 6 ASN HA H 1 4.97 . . 1 . . . . . . . . . 4615 1 34 . 1 1 6 6 ASN HB2 H 1 2.94 . . 2 . . . . . . . . . 4615 1 35 . 1 1 6 6 ASN HB3 H 1 2.67 . . 2 . . . . . . . . . 4615 1 36 . 1 1 6 6 ASN HD21 H 1 7.51 . . 2 . . . . . . . . . 4615 1 37 . 1 1 6 6 ASN HD22 H 1 6.93 . . 2 . . . . . . . . . 4615 1 38 . 1 1 7 7 GLY H H 1 9.23 . . 1 . . . . . . . . . 4615 1 39 . 1 1 7 7 GLY HA2 H 1 4.49 . . 2 . . . . . . . . . 4615 1 40 . 1 1 7 7 GLY HA3 H 1 3.56 . . 2 . . . . . . . . . 4615 1 41 . 1 1 8 8 GLY H H 1 8.55 . . 1 . . . . . . . . . 4615 1 42 . 1 1 8 8 GLY HA2 H 1 4.19 . . 2 . . . . . . . . . 4615 1 43 . 1 1 8 8 GLY HA3 H 1 3.49 . . 2 . . . . . . . . . 4615 1 44 . 1 1 9 9 ARG H H 1 8.18 . . 1 . . . . . . . . . 4615 1 45 . 1 1 9 9 ARG HA H 1 4.78 . . 1 . . . . . . . . . 4615 1 46 . 1 1 9 9 ARG HB2 H 1 1.73 . . 2 . . . . . . . . . 4615 1 47 . 1 1 9 9 ARG HB3 H 1 1.63 . . 2 . . . . . . . . . 4615 1 48 . 1 1 9 9 ARG HG2 H 1 1.53 . . 2 . . . . . . . . . 4615 1 49 . 1 1 9 9 ARG HD2 H 1 2.62 . . 2 . . . . . . . . . 4615 1 50 . 1 1 9 9 ARG HE H 1 6.77 . . 1 . . . . . . . . . 4615 1 51 . 1 1 10 10 CYS H H 1 8.22 . . 1 . . . . . . . . . 4615 1 52 . 1 1 10 10 CYS HA H 1 4.96 . . 1 . . . . . . . . . 4615 1 53 . 1 1 10 10 CYS HB2 H 1 3.22 . . 1 . . . . . . . . . 4615 1 54 . 1 1 10 10 CYS HB3 H 1 3.08 . . 1 . . . . . . . . . 4615 1 55 . 1 1 11 11 ASN H H 1 8.83 . . 1 . . . . . . . . . 4615 1 56 . 1 1 11 11 ASN HA H 1 4.91 . . 1 . . . . . . . . . 4615 1 57 . 1 1 11 11 ASN HB2 H 1 2.90 . . 2 . . . . . . . . . 4615 1 58 . 1 1 11 11 ASN HB3 H 1 2.71 . . 2 . . . . . . . . . 4615 1 59 . 1 1 11 11 ASN HD21 H 1 7.48 . . 2 . . . . . . . . . 4615 1 60 . 1 1 11 11 ASN HD22 H 1 6.88 . . 2 . . . . . . . . . 4615 1 61 . 1 1 12 12 ALA H H 1 8.99 . . 1 . . . . . . . . . 4615 1 62 . 1 1 12 12 ALA HA H 1 4.19 . . 1 . . . . . . . . . 4615 1 63 . 1 1 12 12 ALA HB1 H 1 1.38 . . 1 . . . . . . . . . 4615 1 64 . 1 1 12 12 ALA HB2 H 1 1.38 . . 1 . . . . . . . . . 4615 1 65 . 1 1 12 12 ALA HB3 H 1 1.38 . . 1 . . . . . . . . . 4615 1 66 . 1 1 13 13 SER H H 1 8.28 . . 1 . . . . . . . . . 4615 1 67 . 1 1 13 13 SER HA H 1 4.57 . . 1 . . . . . . . . . 4615 1 68 . 1 1 13 13 SER HB2 H 1 3.93 . . 2 . . . . . . . . . 4615 1 69 . 1 1 14 14 ALA H H 1 7.58 . . 1 . . . . . . . . . 4615 1 70 . 1 1 14 14 ALA HA H 1 4.74 . . 1 . . . . . . . . . 4615 1 71 . 1 1 14 14 ALA HB1 H 1 1.36 . . 1 . . . . . . . . . 4615 1 72 . 1 1 14 14 ALA HB2 H 1 1.36 . . 1 . . . . . . . . . 4615 1 73 . 1 1 14 14 ALA HB3 H 1 1.36 . . 1 . . . . . . . . . 4615 1 74 . 1 1 15 15 GLY H H 1 7.89 . . 1 . . . . . . . . . 4615 1 75 . 1 1 15 15 GLY HA2 H 1 3.26 . . 2 . . . . . . . . . 4615 1 76 . 1 1 16 16 PRO HA H 1 4.38 . . 1 . . . . . . . . . 4615 1 77 . 1 1 16 16 PRO HB2 H 1 2.39 . . 2 . . . . . . . . . 4615 1 78 . 1 1 16 16 PRO HB3 H 1 1.99 . . 2 . . . . . . . . . 4615 1 79 . 1 1 16 16 PRO HG2 H 1 2.22 . . 2 . . . . . . . . . 4615 1 80 . 1 1 16 16 PRO HD2 H 1 3.02 . . 2 . . . . . . . . . 4615 1 81 . 1 1 17 17 PRO HA H 1 4.20 . . 1 . . . . . . . . . 4615 1 82 . 1 1 17 17 PRO HB2 H 1 2.25 . . 2 . . . . . . . . . 4615 1 83 . 1 1 17 17 PRO HB3 H 1 1.91 . . 2 . . . . . . . . . 4615 1 84 . 1 1 17 17 PRO HG2 H 1 1.83 . . 2 . . . . . . . . . 4615 1 85 . 1 1 17 17 PRO HG3 H 1 1.68 . . 2 . . . . . . . . . 4615 1 86 . 1 1 17 17 PRO HD2 H 1 3.13 . . 2 . . . . . . . . . 4615 1 87 . 1 1 18 18 TYR H H 1 8.80 . . 1 . . . . . . . . . 4615 1 88 . 1 1 18 18 TYR HA H 1 4.96 . . 1 . . . . . . . . . 4615 1 89 . 1 1 18 18 TYR HB2 H 1 3.41 . . 1 . . . . . . . . . 4615 1 90 . 1 1 18 18 TYR HB3 H 1 2.67 . . 1 . . . . . . . . . 4615 1 91 . 1 1 18 18 TYR HD1 H 1 7.19 . . 3 . . . . . . . . . 4615 1 92 . 1 1 18 18 TYR HE1 H 1 6.85 . . 3 . . . . . . . . . 4615 1 93 . 1 1 19 19 CYS H H 1 9.54 . . 1 . . . . . . . . . 4615 1 94 . 1 1 19 19 CYS HA H 1 5.08 . . 1 . . . . . . . . . 4615 1 95 . 1 1 19 19 CYS HB2 H 1 3.67 . . 1 . . . . . . . . . 4615 1 96 . 1 1 19 19 CYS HB3 H 1 2.35 . . 1 . . . . . . . . . 4615 1 97 . 1 1 20 20 CYS H H 1 10.13 . . 1 . . . . . . . . . 4615 1 98 . 1 1 20 20 CYS HA H 1 4.47 . . 1 . . . . . . . . . 4615 1 99 . 1 1 20 20 CYS HB2 H 1 3.28 . . 1 . . . . . . . . . 4615 1 100 . 1 1 20 20 CYS HB3 H 1 2.95 . . 1 . . . . . . . . . 4615 1 101 . 1 1 21 21 SER H H 1 9.71 . . 1 . . . . . . . . . 4615 1 102 . 1 1 21 21 SER HA H 1 4.35 . . 1 . . . . . . . . . 4615 1 103 . 1 1 21 21 SER HB2 H 1 4.35 . . 2 . . . . . . . . . 4615 1 104 . 1 1 22 22 SER H H 1 7.97 . . 1 . . . . . . . . . 4615 1 105 . 1 1 22 22 SER HA H 1 4.01 . . 1 . . . . . . . . . 4615 1 106 . 1 1 22 22 SER HB2 H 1 4.27 . . 2 . . . . . . . . . 4615 1 107 . 1 1 22 22 SER HB3 H 1 4.15 . . 2 . . . . . . . . . 4615 1 108 . 1 1 23 23 TYR H H 1 8.57 . . 1 . . . . . . . . . 4615 1 109 . 1 1 23 23 TYR HA H 1 5.03 . . 1 . . . . . . . . . 4615 1 110 . 1 1 23 23 TYR HB2 H 1 3.44 . . 1 . . . . . . . . . 4615 1 111 . 1 1 23 23 TYR HB3 H 1 2.59 . . 1 . . . . . . . . . 4615 1 112 . 1 1 23 23 TYR HD1 H 1 7.03 . . 3 . . . . . . . . . 4615 1 113 . 1 1 23 23 TYR HE1 H 1 6.79 . . 3 . . . . . . . . . 4615 1 114 . 1 1 24 24 CYS H H 1 8.48 . . 1 . . . . . . . . . 4615 1 115 . 1 1 24 24 CYS HA H 1 4.71 . . 1 . . . . . . . . . 4615 1 116 . 1 1 24 24 CYS HB2 H 1 3.15 . . 1 . . . . . . . . . 4615 1 117 . 1 1 24 24 CYS HB3 H 1 2.74 . . 1 . . . . . . . . . 4615 1 118 . 1 1 25 25 PHE H H 1 8.63 . . 1 . . . . . . . . . 4615 1 119 . 1 1 25 25 PHE HA H 1 4.23 . . 1 . . . . . . . . . 4615 1 120 . 1 1 25 25 PHE HB2 H 1 3.10 . . 1 . . . . . . . . . 4615 1 121 . 1 1 25 25 PHE HB3 H 1 2.46 . . 1 . . . . . . . . . 4615 1 122 . 1 1 25 25 PHE HD1 H 1 7.36 . . 3 . . . . . . . . . 4615 1 123 . 1 1 25 25 PHE HE1 H 1 7.26 . . 3 . . . . . . . . . 4615 1 124 . 1 1 25 25 PHE HZ H 1 6.78 . . 1 . . . . . . . . . 4615 1 125 . 1 1 26 26 GLN H H 1 8.08 . . 1 . . . . . . . . . 4615 1 126 . 1 1 26 26 GLN HA H 1 4.15 . . 1 . . . . . . . . . 4615 1 127 . 1 1 26 26 GLN HB2 H 1 1.71 . . 2 . . . . . . . . . 4615 1 128 . 1 1 26 26 GLN HB3 H 1 1.60 . . 2 . . . . . . . . . 4615 1 129 . 1 1 26 26 GLN HG2 H 1 2.02 . . 2 . . . . . . . . . 4615 1 130 . 1 1 26 26 GLN HG3 H 1 1.88 . . 2 . . . . . . . . . 4615 1 131 . 1 1 26 26 GLN HE21 H 1 6.94 . . 2 . . . . . . . . . 4615 1 132 . 1 1 26 26 GLN HE22 H 1 6.32 . . 2 . . . . . . . . . 4615 1 133 . 1 1 27 27 ILE H H 1 8.22 . . 1 . . . . . . . . . 4615 1 134 . 1 1 27 27 ILE HA H 1 3.90 . . 1 . . . . . . . . . 4615 1 135 . 1 1 27 27 ILE HB H 1 1.52 . . 2 . . . . . . . . . 4615 1 136 . 1 1 27 27 ILE HG12 H 1 1.30 . . 2 . . . . . . . . . 4615 1 137 . 1 1 27 27 ILE HG13 H 1 1.02 . . 2 . . . . . . . . . 4615 1 138 . 1 1 27 27 ILE HG21 H 1 0.86 . . 1 . . . . . . . . . 4615 1 139 . 1 1 27 27 ILE HG22 H 1 0.86 . . 1 . . . . . . . . . 4615 1 140 . 1 1 27 27 ILE HG23 H 1 0.86 . . 1 . . . . . . . . . 4615 1 141 . 1 1 27 27 ILE HD11 H 1 0.86 . . 1 . . . . . . . . . 4615 1 142 . 1 1 27 27 ILE HD12 H 1 0.86 . . 1 . . . . . . . . . 4615 1 143 . 1 1 27 27 ILE HD13 H 1 0.86 . . 1 . . . . . . . . . 4615 1 144 . 1 1 28 28 ALA H H 1 8.38 . . 1 . . . . . . . . . 4615 1 145 . 1 1 28 28 ALA HA H 1 4.06 . . 1 . . . . . . . . . 4615 1 146 . 1 1 28 28 ALA HB1 H 1 1.36 . . 1 . . . . . . . . . 4615 1 147 . 1 1 28 28 ALA HB2 H 1 1.36 . . 1 . . . . . . . . . 4615 1 148 . 1 1 28 28 ALA HB3 H 1 1.36 . . 1 . . . . . . . . . 4615 1 149 . 1 1 29 29 GLY H H 1 8.65 . . 1 . . . . . . . . . 4615 1 150 . 1 1 29 29 GLY HA2 H 1 4.23 . . 2 . . . . . . . . . 4615 1 151 . 1 1 29 29 GLY HA3 H 1 3.63 . . 2 . . . . . . . . . 4615 1 152 . 1 1 30 30 GLN H H 1 7.99 . . 1 . . . . . . . . . 4615 1 153 . 1 1 30 30 GLN HA H 1 4.59 . . 1 . . . . . . . . . 4615 1 154 . 1 1 30 30 GLN HB2 H 1 1.99 . . 2 . . . . . . . . . 4615 1 155 . 1 1 30 30 GLN HG2 H 1 2.23 . . 2 . . . . . . . . . 4615 1 156 . 1 1 30 30 GLN HE21 H 1 7.53 . . 2 . . . . . . . . . 4615 1 157 . 1 1 30 30 GLN HE22 H 1 6.69 . . 2 . . . . . . . . . 4615 1 158 . 1 1 31 31 SER H H 1 8.84 . . 1 . . . . . . . . . 4615 1 159 . 1 1 31 31 SER HA H 1 4.23 . . 1 . . . . . . . . . 4615 1 160 . 1 1 31 31 SER HB2 H 1 3.87 . . 2 . . . . . . . . . 4615 1 161 . 1 1 31 31 SER HB3 H 1 3.79 . . 2 . . . . . . . . . 4615 1 162 . 1 1 32 32 TYR H H 1 7.26 . . 1 . . . . . . . . . 4615 1 163 . 1 1 32 32 TYR HA H 1 4.88 . . 1 . . . . . . . . . 4615 1 164 . 1 1 32 32 TYR HB2 H 1 3.14 . . 2 . . . . . . . . . 4615 1 165 . 1 1 32 32 TYR HB3 H 1 3.04 . . 2 . . . . . . . . . 4615 1 166 . 1 1 32 32 TYR HD1 H 1 7.07 . . 3 . . . . . . . . . 4615 1 167 . 1 1 32 32 TYR HE1 H 1 6.76 . . 3 . . . . . . . . . 4615 1 168 . 1 1 33 33 GLY H H 1 9.02 . . 1 . . . . . . . . . 4615 1 169 . 1 1 33 33 GLY HA2 H 1 4.70 . . 2 . . . . . . . . . 4615 1 170 . 1 1 33 33 GLY HA3 H 1 3.66 . . 2 . . . . . . . . . 4615 1 171 . 1 1 34 34 VAL H H 1 8.60 . . 1 . . . . . . . . . 4615 1 172 . 1 1 34 34 VAL HA H 1 5.16 . . 1 . . . . . . . . . 4615 1 173 . 1 1 34 34 VAL HB H 1 1.92 . . 2 . . . . . . . . . 4615 1 174 . 1 1 34 34 VAL HG11 H 1 1.00 . . 2 . . . . . . . . . 4615 1 175 . 1 1 34 34 VAL HG12 H 1 1.00 . . 2 . . . . . . . . . 4615 1 176 . 1 1 34 34 VAL HG13 H 1 1.00 . . 2 . . . . . . . . . 4615 1 177 . 1 1 35 35 CYS H H 1 8.77 . . 1 . . . . . . . . . 4615 1 178 . 1 1 35 35 CYS HA H 1 5.26 . . 1 . . . . . . . . . 4615 1 179 . 1 1 35 35 CYS HB2 H 1 3.61 . . 1 . . . . . . . . . 4615 1 180 . 1 1 35 35 CYS HB3 H 1 2.79 . . 1 . . . . . . . . . 4615 1 181 . 1 1 36 36 LYS H H 1 8.67 . . 1 . . . . . . . . . 4615 1 182 . 1 1 36 36 LYS HA H 1 4.60 . . 1 . . . . . . . . . 4615 1 183 . 1 1 36 36 LYS HB2 H 1 1.88 . . 1 . . . . . . . . . 4615 1 184 . 1 1 36 36 LYS HB3 H 1 1.70 . . 1 . . . . . . . . . 4615 1 185 . 1 1 36 36 LYS HG2 H 1 1.43 . . 2 . . . . . . . . . 4615 1 186 . 1 1 36 36 LYS HD2 H 1 1.43 . . 2 . . . . . . . . . 4615 1 187 . 1 1 36 36 LYS HE2 H 1 2.75 . . 2 . . . . . . . . . 4615 1 188 . 1 1 36 36 LYS HZ1 H 1 7.15 . . 1 . . . . . . . . . 4615 1 189 . 1 1 36 36 LYS HZ2 H 1 7.15 . . 1 . . . . . . . . . 4615 1 190 . 1 1 36 36 LYS HZ3 H 1 7.15 . . 1 . . . . . . . . . 4615 1 191 . 1 1 37 37 ASN H H 1 8.52 . . 1 . . . . . . . . . 4615 1 192 . 1 1 37 37 ASN HA H 1 4.95 . . 1 . . . . . . . . . 4615 1 193 . 1 1 37 37 ASN HB2 H 1 2.87 . . 1 . . . . . . . . . 4615 1 194 . 1 1 37 37 ASN HB3 H 1 2.69 . . 1 . . . . . . . . . 4615 1 195 . 1 1 37 37 ASN HD21 H 1 7.68 . . 2 . . . . . . . . . 4615 1 196 . 1 1 37 37 ASN HD22 H 1 6.98 . . 2 . . . . . . . . . 4615 1 197 . 1 1 38 38 ARG H H 1 8.41 . . 1 . . . . . . . . . 4615 1 198 . 1 1 38 38 ARG HA H 1 3.74 . . 1 . . . . . . . . . 4615 1 199 . 1 1 38 38 ARG HB2 H 1 1.57 . . 2 . . . . . . . . . 4615 1 200 . 1 1 38 38 ARG HB3 H 1 1.43 . . 2 . . . . . . . . . 4615 1 201 . 1 1 38 38 ARG HG2 H 1 1.24 . . 2 . . . . . . . . . 4615 1 202 . 1 1 38 38 ARG HD2 H 1 2.83 . . 2 . . . . . . . . . 4615 1 203 . 1 1 38 38 ARG HE H 1 7.02 . . 1 . . . . . . . . . 4615 1 stop_ save_