data_5731 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5731 _Entry.Title ; 1H Chemical Shift Assignments for SCR3 peptide (18-34) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-12 _Entry.Accession_date 2003-03-12 _Entry.Last_release_date 2004-09-14 _Entry.Original_release_date 2004-09-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Thelma Pertinhez . A. . 5731 2 Amanda Sherwood . K. . 5731 3 Leonardo Fraceto . F. . 5731 4 Mario Bouchard . . . 5731 5 Maureen Pitkeathly . . . 5731 6 Lorna Smith . J. . 5731 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5731 coupling_constants 2 5731 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 334 5731 'coupling constants' 29 5731 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 . . 2004-09-14 2003-03-12 original author . 5731 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5732 'SCR3(18-54) peptide' 5731 BMRB 5733 'SCR3(34-54) peptide' 5731 BMRB 5734 'SCR3(27-33) peptide' 5731 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5731 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Alpha and beta Conformational preferences in Fibril Forming Peptides Characterised using NMR and CD Techniques ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Spectroscopy (Amsterdam, Neth.)' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 1 _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 1 _Citation.Page_last 11 _Citation.Year 2004 _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.Entry_ID _Citation_author.Citation_ID 1 Thelma Pertinhez . A. . 5731 1 2 Amanda Sherwood . K. . 5731 1 3 Leonardo Fraceto . F. . 5731 1 4 Mario Bouchard . . . 5731 1 5 Maureen Pitkeathly . . . 5731 1 6 Lorna Smith . J. . 5731 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SCR3_peptides _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SCR3_peptides _Assembly.Entry_ID 5731 _Assembly.ID 1 _Assembly.Name 'SCR3 peptide (18-34)' _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 'not present' _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 5731 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 'SCR3(18-34), monomer' 1 $SCR3_peptide . . . native . . . . . 5731 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'SCR3 peptide (18-34)' abbreviation 5731 1 'SCR3 peptide (18-34)' system 5731 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SCR3_peptide _Entity.Sf_category entity _Entity.Sf_framecode SCR3_peptide _Entity.Entry_ID 5731 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SCR3 peptide (18-34)' _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 STNRENFHYGSVVTYRS _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 BMRB 19458 . CR1_2-3 . . . . . 94.12 136 100.00 100.00 2.20e-02 . . . . 5731 1 2 no BMRB 6149 . CR1 . . . . . 94.12 136 100.00 100.00 2.20e-02 . . . . 5731 1 3 no PDB 2MCY . "Cr1 Sushi Domains 2 And 3" . . . . . 94.12 136 100.00 100.00 2.20e-02 . . . . 5731 1 4 no PDB 2Q7Z . "Solution Structure Of The 30 Scr Domains Of Human Complement Receptor 1" . . . . . 94.12 1931 100.00 100.00 5.82e-02 . . . . 5731 1 5 no EMBL CAA28933 . "unnamed protein product [Homo sapiens]" . . . . . 94.12 1537 100.00 100.00 7.42e-02 . . . . 5731 1 6 no EMBL CAA32541 . "unnamed protein product [Homo sapiens]" . . . . . 94.12 559 100.00 100.00 4.65e-02 . . . . 5731 1 7 no EMBL CAA68755 . "unnamed protein product [Homo sapiens]" . . . . . 94.12 2039 100.00 100.00 5.85e-02 . . . . 5731 1 8 no GB AAA51438 . "complement receptor 1, partial [Pan troglodytes]" . . . . . 94.12 2014 100.00 100.00 5.84e-02 . . . . 5731 1 9 no GB AAA51439 . "complement receptor 1, partial [Pan troglodytes]" . . . . . 94.12 661 100.00 100.00 4.90e-02 . . . . 5731 1 10 no GB AAB60694 . "complement receptor 1 [Homo sapiens]" . . . . . 94.12 2039 100.00 100.00 5.85e-02 . . . . 5731 1 11 no GB AAB60695 . "complement receptor 1 [Homo sapiens]" . . . . . 94.12 2489 100.00 100.00 5.93e-02 . . . . 5731 1 12 no GB AEE81051 . "codon optimized CR1-9CCP protein [synthetic construct]" . . . . . 94.12 696 100.00 100.00 1.07e-01 . . . . 5731 1 13 no REF NP_000564 . "complement receptor type 1 isoform F precursor [Homo sapiens]" . . . . . 94.12 2039 100.00 100.00 5.85e-02 . . . . 5731 1 14 no REF NP_000642 . "complement receptor type 1 isoform S precursor [Homo sapiens]" . . . . . 94.12 2489 100.00 100.00 5.93e-02 . . . . 5731 1 15 no REF NP_001180604 . "complement receptor type 1 precursor [Pan troglodytes]" . . . . . 94.12 2039 100.00 100.00 5.85e-02 . . . . 5731 1 16 no REF XP_003822941 . "PREDICTED: complement receptor type 1 [Pan paniscus]" . . . . . 94.12 584 100.00 100.00 4.72e-02 . . . . 5731 1 17 no REF XP_004028363 . "PREDICTED: complement receptor type 1-like [Gorilla gorilla gorilla]" . . . . . 94.12 1423 100.00 100.00 5.65e-02 . . . . 5731 1 18 no SP P17927 . "RecName: Full=Complement receptor type 1; AltName: Full=C3b/C4b receptor; AltName: CD_antigen=CD35; Flags: Precursor [Homo sapi" . . . . . 94.12 2039 100.00 100.00 5.85e-02 . . . . 5731 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SCR3 peptide (18-34)' abbreviation 5731 1 'SCR3 peptide (18-34)' common 5731 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 18 SER . 5731 1 2 19 THR . 5731 1 3 20 ASN . 5731 1 4 21 ARG . 5731 1 5 22 GLU . 5731 1 6 23 ASN . 5731 1 7 24 PHE . 5731 1 8 25 HIS . 5731 1 9 26 TYR . 5731 1 10 27 GLY . 5731 1 11 28 SER . 5731 1 12 29 VAL . 5731 1 13 30 VAL . 5731 1 14 31 THR . 5731 1 15 32 TYR . 5731 1 16 33 ARG . 5731 1 17 34 SER . 5731 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 5731 1 . THR 2 2 5731 1 . ASN 3 3 5731 1 . ARG 4 4 5731 1 . GLU 5 5 5731 1 . ASN 6 6 5731 1 . PHE 7 7 5731 1 . HIS 8 8 5731 1 . TYR 9 9 5731 1 . GLY 10 10 5731 1 . SER 11 11 5731 1 . VAL 12 12 5731 1 . VAL 13 13 5731 1 . THR 14 14 5731 1 . TYR 15 15 5731 1 . ARG 16 16 5731 1 . SER 17 17 5731 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 5731 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SCR3_peptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5731 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 5731 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SCR3_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5731 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5731 _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 'SCR3 peptide (18-34)' . . . 1 $SCR3_peptide . . 2 . . mM . . . . 5731 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5731 _Sample.ID 2 _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 'SCR3 peptide (18-34)' . . . 1 $SCR3_peptide . . 2 . . mM . . . . 5731 2 2 Trifluorethanol . . . . . . . 30 . . % . . . . 5731 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5731 _Sample.ID 3 _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 'SCR3 peptide (18-34)' . . . 1 $SCR3_peptide . . 2 . . mM . . . . 5731 3 2 Trifluorethanol . . . . . . . 80 . . % . . . . 5731 3 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5731 _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 4 . n/a 5731 1 temperature 298 . K 5731 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5731 _Software.ID 1 _Software.Name FELIX _Software.Version '2000 and 2.3' _Software.Details . 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 5731 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Home built' _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5731 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Home built' _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 5731 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5731 _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 'Home built' . . 500 . . . 5731 1 2 spectrometer_2 'Home built' . . 600 . . . 5731 1 3 spectrometer_3 Varian INOVA . 500 . . . 5731 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 5731 _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 TOCSY . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5731 1 2 ROESY . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5731 1 3 DQFCOSY . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5731 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 5731 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5731 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5731 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 $sample_1 . 5731 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.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 SER HA H 1 4.23 0.02 . 1 . . . . . . . . 5731 1 2 . 1 1 1 1 SER HB2 H 1 3.98 0.02 . 1 . . . . . . . . 5731 1 3 . 1 1 1 1 SER HB3 H 1 3.98 0.02 . 1 . . . . . . . . 5731 1 4 . 1 1 2 2 THR H H 1 8.69 0.02 . 1 . . . . . . . . 5731 1 5 . 1 1 2 2 THR HA H 1 4.40 0.02 . 1 . . . . . . . . 5731 1 6 . 1 1 2 2 THR HB H 1 4.19 0.02 . 1 . . . . . . . . 5731 1 7 . 1 1 2 2 THR HG21 H 1 1.17 0.02 . 1 . . . . . . . . 5731 1 8 . 1 1 2 2 THR HG22 H 1 1.17 0.02 . 1 . . . . . . . . 5731 1 9 . 1 1 2 2 THR HG23 H 1 1.17 0.02 . 1 . . . . . . . . 5731 1 10 . 1 1 3 3 ASN H H 1 8.58 0.02 . 1 . . . . . . . . 5731 1 11 . 1 1 3 3 ASN HA H 1 4.69 0.02 . 1 . . . . . . . . 5731 1 12 . 1 1 3 3 ASN HB2 H 1 2.83 0.02 . 1 . . . . . . . . 5731 1 13 . 1 1 3 3 ASN HB3 H 1 2.78 0.02 . 1 . . . . . . . . 5731 1 14 . 1 1 3 3 ASN HD21 H 1 7.61 0.02 . 1 . . . . . . . . 5731 1 15 . 1 1 3 3 ASN HD22 H 1 7.13 0.02 . 1 . . . . . . . . 5731 1 16 . 1 1 4 4 ARG H H 1 8.43 0.02 . 1 . . . . . . . . 5731 1 17 . 1 1 4 4 ARG HA H 1 4.28 0.02 . 1 . . . . . . . . 5731 1 18 . 1 1 4 4 ARG HB2 H 1 1.86 0.02 . 1 . . . . . . . . 5731 1 19 . 1 1 4 4 ARG HB3 H 1 1.73 0.02 . 1 . . . . . . . . 5731 1 20 . 1 1 4 4 ARG HG2 H 1 1.60 0.02 . 1 . . . . . . . . 5731 1 21 . 1 1 4 4 ARG HG3 H 1 1.60 0.02 . 1 . . . . . . . . 5731 1 22 . 1 1 4 4 ARG HD2 H 1 3.16 0.02 . 1 . . . . . . . . 5731 1 23 . 1 1 4 4 ARG HD3 H 1 3.16 0.02 . 1 . . . . . . . . 5731 1 24 . 1 1 4 4 ARG HH11 H 1 7.15 0.02 . 2 . . . . . . . . 5731 1 25 . 1 1 4 4 ARG HH21 H 1 7.15 0.02 . 2 . . . . . . . . 5731 1 26 . 1 1 5 5 GLU H H 1 8.42 0.02 . 1 . . . . . . . . 5731 1 27 . 1 1 5 5 GLU HA H 1 4.19 0.02 . 1 . . . . . . . . 5731 1 28 . 1 1 5 5 GLU HB2 H 1 1.91 0.02 . 1 . . . . . . . . 5731 1 29 . 1 1 5 5 GLU HB3 H 1 1.91 0.02 . 1 . . . . . . . . 5731 1 30 . 1 1 5 5 GLU HG2 H 1 2.21 0.02 . 1 . . . . . . . . 5731 1 31 . 1 1 5 5 GLU HG3 H 1 2.21 0.02 . 1 . . . . . . . . 5731 1 32 . 1 1 6 6 ASN H H 1 8.36 0.02 . 1 . . . . . . . . 5731 1 33 . 1 1 6 6 ASN HA H 1 4.61 0.02 . 1 . . . . . . . . 5731 1 34 . 1 1 6 6 ASN HB2 H 1 2.73 0.02 . 1 . . . . . . . . 5731 1 35 . 1 1 6 6 ASN HB3 H 1 2.65 0.02 . 1 . . . . . . . . 5731 1 36 . 1 1 6 6 ASN HD21 H 1 7.52 0.02 . 1 . . . . . . . . 5731 1 37 . 1 1 6 6 ASN HD22 H 1 6.87 0.02 . 1 . . . . . . . . 5731 1 38 . 1 1 7 7 PHE H H 1 8.05 0.02 . 1 . . . . . . . . 5731 1 39 . 1 1 7 7 PHE HA H 1 4.46 0.02 . 1 . . . . . . . . 5731 1 40 . 1 1 7 7 PHE HB2 H 1 2.91 0.02 . 1 . . . . . . . . 5731 1 41 . 1 1 7 7 PHE HB3 H 1 2.91 0.02 . 1 . . . . . . . . 5731 1 42 . 1 1 7 7 PHE HD1 H 1 7.09 0.02 . 1 . . . . . . . . 5731 1 43 . 1 1 7 7 PHE HD2 H 1 7.09 0.02 . 1 . . . . . . . . 5731 1 44 . 1 1 7 7 PHE HE1 H 1 7.26 0.02 . 1 . . . . . . . . 5731 1 45 . 1 1 7 7 PHE HE2 H 1 7.26 0.02 . 1 . . . . . . . . 5731 1 46 . 1 1 8 8 HIS H H 1 8.23 0.02 . 1 . . . . . . . . 5731 1 47 . 1 1 8 8 HIS HA H 1 4.56 0.02 . 1 . . . . . . . . 5731 1 48 . 1 1 8 8 HIS HB2 H 1 2.97 0.02 . 1 . . . . . . . . 5731 1 49 . 1 1 8 8 HIS HB3 H 1 2.97 0.02 . 1 . . . . . . . . 5731 1 50 . 1 1 8 8 HIS HE1 H 1 8.45 0.02 . 1 . . . . . . . . 5731 1 51 . 1 1 8 8 HIS HE2 H 1 7.11 0.02 . 1 . . . . . . . . 5731 1 52 . 1 1 9 9 TYR H H 1 8.19 0.02 . 1 . . . . . . . . 5731 1 53 . 1 1 9 9 TYR HA H 1 4.46 0.02 . 1 . . . . . . . . 5731 1 54 . 1 1 9 9 TYR HB2 H 1 2.91 0.02 . 1 . . . . . . . . 5731 1 55 . 1 1 9 9 TYR HB3 H 1 2.91 0.02 . 1 . . . . . . . . 5731 1 56 . 1 1 9 9 TYR HD1 H 1 7.14 0.02 . 1 . . . . . . . . 5731 1 57 . 1 1 9 9 TYR HD2 H 1 7.14 0.02 . 1 . . . . . . . . 5731 1 58 . 1 1 9 9 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . 5731 1 59 . 1 1 9 9 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . 5731 1 60 . 1 1 10 10 GLY H H 1 8.36 0.02 . 1 . . . . . . . . 5731 1 61 . 1 1 10 10 GLY HA2 H 1 3.95 0.02 . 1 . . . . . . . . 5731 1 62 . 1 1 10 10 GLY HA3 H 1 3.88 0.02 . 1 . . . . . . . . 5731 1 63 . 1 1 11 11 SER H H 1 8.15 0.02 . 1 . . . . . . . . 5731 1 64 . 1 1 11 11 SER HA H 1 4.48 0.02 . 1 . . . . . . . . 5731 1 65 . 1 1 11 11 SER HB2 H 1 3.83 0.02 . 1 . . . . . . . . 5731 1 66 . 1 1 11 11 SER HB3 H 1 3.83 0.02 . 1 . . . . . . . . 5731 1 67 . 1 1 12 12 VAL H H 1 8.20 0.02 . 1 . . . . . . . . 5731 1 68 . 1 1 12 12 VAL HA H 1 4.14 0.02 . 1 . . . . . . . . 5731 1 69 . 1 1 12 12 VAL HB H 1 2.06 0.02 . 1 . . . . . . . . 5731 1 70 . 1 1 12 12 VAL HG11 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 71 . 1 1 12 12 VAL HG12 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 72 . 1 1 12 12 VAL HG13 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 73 . 1 1 12 12 VAL HG21 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 74 . 1 1 12 12 VAL HG22 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 75 . 1 1 12 12 VAL HG23 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 76 . 1 1 13 13 VAL H H 1 8.25 0.02 . 1 . . . . . . . . 5731 1 77 . 1 1 13 13 VAL HA H 1 4.10 0.02 . 1 . . . . . . . . 5731 1 78 . 1 1 13 13 VAL HB H 1 1.97 0.02 . 1 . . . . . . . . 5731 1 79 . 1 1 13 13 VAL HG11 H 1 0.88 0.02 . 1 . . . . . . . . 5731 1 80 . 1 1 13 13 VAL HG12 H 1 0.88 0.02 . 1 . . . . . . . . 5731 1 81 . 1 1 13 13 VAL HG13 H 1 0.88 0.02 . 1 . . . . . . . . 5731 1 82 . 1 1 13 13 VAL HG21 H 1 0.79 0.02 . 1 . . . . . . . . 5731 1 83 . 1 1 13 13 VAL HG22 H 1 0.79 0.02 . 1 . . . . . . . . 5731 1 84 . 1 1 13 13 VAL HG23 H 1 0.79 0.02 . 1 . . . . . . . . 5731 1 85 . 1 1 14 14 THR H H 1 8.14 0.02 . 1 . . . . . . . . 5731 1 86 . 1 1 14 14 THR HA H 1 4.29 0.02 . 1 . . . . . . . . 5731 1 87 . 1 1 14 14 THR HB H 1 4.10 0.02 . 1 . . . . . . . . 5731 1 88 . 1 1 14 14 THR HG21 H 1 1.13 0.02 . 1 . . . . . . . . 5731 1 89 . 1 1 14 14 THR HG22 H 1 1.13 0.02 . 1 . . . . . . . . 5731 1 90 . 1 1 14 14 THR HG23 H 1 1.13 0.02 . 1 . . . . . . . . 5731 1 91 . 1 1 15 15 TYR H H 1 8.20 0.02 . 1 . . . . . . . . 5731 1 92 . 1 1 15 15 TYR HA H 1 4.59 0.02 . 1 . . . . . . . . 5731 1 93 . 1 1 15 15 TYR HB2 H 1 3.07 0.02 . 1 . . . . . . . . 5731 1 94 . 1 1 15 15 TYR HB3 H 1 3.07 0.02 . 1 . . . . . . . . 5731 1 95 . 1 1 15 15 TYR HD1 H 1 7.09 0.02 . 1 . . . . . . . . 5731 1 96 . 1 1 15 15 TYR HD2 H 1 7.09 0.02 . 1 . . . . . . . . 5731 1 97 . 1 1 15 15 TYR HE1 H 1 6.78 0.02 . 1 . . . . . . . . 5731 1 98 . 1 1 15 15 TYR HE2 H 1 6.78 0.02 . 1 . . . . . . . . 5731 1 99 . 1 1 16 16 ARG H H 1 8.21 0.02 . 1 . . . . . . . . 5731 1 100 . 1 1 16 16 ARG HA H 1 4.31 0.02 . 1 . . . . . . . . 5731 1 101 . 1 1 16 16 ARG HB2 H 1 1.80 0.02 . 1 . . . . . . . . 5731 1 102 . 1 1 16 16 ARG HB3 H 1 1.68 0.02 . 1 . . . . . . . . 5731 1 103 . 1 1 16 16 ARG HG2 H 1 1.54 0.02 . 1 . . . . . . . . 5731 1 104 . 1 1 16 16 ARG HG3 H 1 1.54 0.02 . 1 . . . . . . . . 5731 1 105 . 1 1 16 16 ARG HD2 H 1 3.15 0.02 . 1 . . . . . . . . 5731 1 106 . 1 1 16 16 ARG HD3 H 1 3.15 0.02 . 1 . . . . . . . . 5731 1 107 . 1 1 16 16 ARG HH11 H 1 7.16 0.02 . 2 . . . . . . . . 5731 1 108 . 1 1 16 16 ARG HH21 H 1 7.16 0.02 . 2 . . . . . . . . 5731 1 109 . 1 1 17 17 SER H H 1 8.22 0.02 . 1 . . . . . . . . 5731 1 110 . 1 1 17 17 SER HA H 1 4.34 0.02 . 1 . . . . . . . . 5731 1 111 . 1 1 17 17 SER HB2 H 1 3.86 0.02 . 1 . . . . . . . . 5731 1 112 . 1 1 17 17 SER HB3 H 1 3.86 0.02 . 1 . . . . . . . . 5731 1 stop_ save_ save_chemical_shift_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_2 _Assigned_chem_shift_list.Entry_ID 5731 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 . . 2 $sample_2 . 5731 2 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.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 SER HA H 1 4.29 0.02 . 1 . . . . . . . . 5731 2 2 . 1 1 1 1 SER HB2 H 1 4.09 0.02 . 1 . . . . . . . . 5731 2 3 . 1 1 1 1 SER HB3 H 1 4.09 0.02 . 1 . . . . . . . . 5731 2 4 . 1 1 2 2 THR H H 1 8.65 0.02 . 1 . . . . . . . . 5731 2 5 . 1 1 2 2 THR HA H 1 4.49 0.02 . 1 . . . . . . . . 5731 2 6 . 1 1 2 2 THR HB H 1 4.30 0.02 . 1 . . . . . . . . 5731 2 7 . 1 1 2 2 THR HG21 H 1 1.27 0.02 . 1 . . . . . . . . 5731 2 8 . 1 1 2 2 THR HG22 H 1 1.27 0.02 . 1 . . . . . . . . 5731 2 9 . 1 1 2 2 THR HG23 H 1 1.27 0.02 . 1 . . . . . . . . 5731 2 10 . 1 1 3 3 ASN H H 1 8.56 0.02 . 1 . . . . . . . . 5731 2 11 . 1 1 3 3 ASN HA H 1 4.75 0.02 . 1 . . . . . . . . 5731 2 12 . 1 1 3 3 ASN HB2 H 1 2.88 0.02 . 1 . . . . . . . . 5731 2 13 . 1 1 3 3 ASN HB3 H 1 2.88 0.02 . 1 . . . . . . . . 5731 2 14 . 1 1 3 3 ASN HD21 H 1 7.57 0.02 . 1 . . . . . . . . 5731 2 15 . 1 1 3 3 ASN HD22 H 1 6.87 0.02 . 1 . . . . . . . . 5731 2 16 . 1 1 4 4 ARG H H 1 8.38 0.02 . 1 . . . . . . . . 5731 2 17 . 1 1 4 4 ARG HA H 1 4.30 0.02 . 1 . . . . . . . . 5731 2 18 . 1 1 4 4 ARG HB2 H 1 1.92 0.02 . 1 . . . . . . . . 5731 2 19 . 1 1 4 4 ARG HB3 H 1 1.81 0.02 . 1 . . . . . . . . 5731 2 20 . 1 1 4 4 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . 5731 2 21 . 1 1 4 4 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . 5731 2 22 . 1 1 4 4 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . 5731 2 23 . 1 1 4 4 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . 5731 2 24 . 1 1 4 4 ARG HH11 H 1 7.22 0.02 . 2 . . . . . . . . 5731 2 25 . 1 1 4 4 ARG HH21 H 1 7.22 0.02 . 2 . . . . . . . . 5731 2 26 . 1 1 5 5 GLU H H 1 8.37 0.02 . 1 . . . . . . . . 5731 2 27 . 1 1 5 5 GLU HA H 1 4.28 0.02 . 1 . . . . . . . . 5731 2 28 . 1 1 5 5 GLU HB2 H 1 2.04 0.02 . 1 . . . . . . . . 5731 2 29 . 1 1 5 5 GLU HB3 H 1 2.04 0.02 . 1 . . . . . . . . 5731 2 30 . 1 1 5 5 GLU HG2 H 1 2.37 0.02 . 1 . . . . . . . . 5731 2 31 . 1 1 5 5 GLU HG3 H 1 2.37 0.02 . 1 . . . . . . . . 5731 2 32 . 1 1 6 6 ASN H H 1 8.24 0.02 . 1 . . . . . . . . 5731 2 33 . 1 1 6 6 ASN HA H 1 4.68 0.02 . 1 . . . . . . . . 5731 2 34 . 1 1 6 6 ASN HB2 H 1 2.80 0.02 . 1 . . . . . . . . 5731 2 35 . 1 1 6 6 ASN HB3 H 1 2.72 0.02 . 1 . . . . . . . . 5731 2 36 . 1 1 6 6 ASN HD21 H 1 7.49 0.02 . 1 . . . . . . . . 5731 2 37 . 1 1 6 6 ASN HD22 H 1 6.80 0.02 . 1 . . . . . . . . 5731 2 38 . 1 1 7 7 PHE H H 1 8.00 0.02 . 1 . . . . . . . . 5731 2 39 . 1 1 7 7 PHE HA H 1 4.52 0.02 . 1 . . . . . . . . 5731 2 40 . 1 1 7 7 PHE HB2 H 1 3.03 0.02 . 1 . . . . . . . . 5731 2 41 . 1 1 7 7 PHE HB3 H 1 3.03 0.02 . 1 . . . . . . . . 5731 2 42 . 1 1 7 7 PHE HD1 H 1 7.19 0.02 . 1 . . . . . . . . 5731 2 43 . 1 1 7 7 PHE HD2 H 1 7.19 0.02 . 1 . . . . . . . . 5731 2 44 . 1 1 7 7 PHE HE1 H 1 7.30 0.02 . 1 . . . . . . . . 5731 2 45 . 1 1 7 7 PHE HE2 H 1 7.30 0.02 . 1 . . . . . . . . 5731 2 46 . 1 1 8 8 HIS H H 1 8.12 0.02 . 1 . . . . . . . . 5731 2 47 . 1 1 8 8 HIS HA H 1 4.61 0.02 . 1 . . . . . . . . 5731 2 48 . 1 1 8 8 HIS HB2 H 1 3.19 0.02 . 1 . . . . . . . . 5731 2 49 . 1 1 8 8 HIS HB3 H 1 3.09 0.02 . 1 . . . . . . . . 5731 2 50 . 1 1 8 8 HIS HE1 H 1 8.55 0.02 . 1 . . . . . . . . 5731 2 51 . 1 1 8 8 HIS HE2 H 1 7.16 0.02 . 1 . . . . . . . . 5731 2 52 . 1 1 9 9 TYR H H 1 8.04 0.02 . 1 . . . . . . . . 5731 2 53 . 1 1 9 9 TYR HA H 1 4.44 0.02 . 1 . . . . . . . . 5731 2 54 . 1 1 9 9 TYR HB2 H 1 3.09 0.02 . 1 . . . . . . . . 5731 2 55 . 1 1 9 9 TYR HB3 H 1 2.97 0.02 . 1 . . . . . . . . 5731 2 56 . 1 1 9 9 TYR HD1 H 1 7.14 0.02 . 1 . . . . . . . . 5731 2 57 . 1 1 9 9 TYR HD2 H 1 7.14 0.02 . 1 . . . . . . . . 5731 2 58 . 1 1 9 9 TYR HE1 H 1 6.87 0.02 . 1 . . . . . . . . 5731 2 59 . 1 1 9 9 TYR HE2 H 1 6.87 0.02 . 1 . . . . . . . . 5731 2 60 . 1 1 10 10 GLY H H 1 8.23 0.02 . 1 . . . . . . . . 5731 2 61 . 1 1 10 10 GLY HA2 H 1 4.00 0.02 . 1 . . . . . . . . 5731 2 62 . 1 1 10 10 GLY HA3 H 1 3.87 0.02 . 1 . . . . . . . . 5731 2 63 . 1 1 11 11 SER H H 1 8.03 0.02 . 1 . . . . . . . . 5731 2 64 . 1 1 11 11 SER HA H 1 4.51 0.02 . 1 . . . . . . . . 5731 2 65 . 1 1 11 11 SER HB2 H 1 3.95 0.02 . 1 . . . . . . . . 5731 2 66 . 1 1 11 11 SER HB3 H 1 3.88 0.02 . 1 . . . . . . . . 5731 2 67 . 1 1 12 12 VAL H H 1 8.01 0.02 . 1 . . . . . . . . 5731 2 68 . 1 1 12 12 VAL HA H 1 4.09 0.02 . 1 . . . . . . . . 5731 2 69 . 1 1 12 12 VAL HB H 1 2.16 0.02 . 1 . . . . . . . . 5731 2 70 . 1 1 12 12 VAL HG11 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 71 . 1 1 12 12 VAL HG12 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 72 . 1 1 12 12 VAL HG13 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 73 . 1 1 12 12 VAL HG21 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 74 . 1 1 12 12 VAL HG22 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 75 . 1 1 12 12 VAL HG23 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 76 . 1 1 13 13 VAL H H 1 7.93 0.02 . 1 . . . . . . . . 5731 2 77 . 1 1 13 13 VAL HA H 1 4.06 0.02 . 1 . . . . . . . . 5731 2 78 . 1 1 13 13 VAL HB H 1 2.07 0.02 . 1 . . . . . . . . 5731 2 79 . 1 1 13 13 VAL HG11 H 1 0.95 0.02 . 1 . . . . . . . . 5731 2 80 . 1 1 13 13 VAL HG12 H 1 0.95 0.02 . 1 . . . . . . . . 5731 2 81 . 1 1 13 13 VAL HG13 H 1 0.95 0.02 . 1 . . . . . . . . 5731 2 82 . 1 1 13 13 VAL HG21 H 1 0.89 0.02 . 1 . . . . . . . . 5731 2 83 . 1 1 13 13 VAL HG22 H 1 0.89 0.02 . 1 . . . . . . . . 5731 2 84 . 1 1 13 13 VAL HG23 H 1 0.89 0.02 . 1 . . . . . . . . 5731 2 85 . 1 1 14 14 THR H H 1 7.89 0.02 . 1 . . . . . . . . 5731 2 86 . 1 1 14 14 THR HA H 1 4.29 0.02 . 1 . . . . . . . . 5731 2 87 . 1 1 14 14 THR HB H 1 4.21 0.02 . 1 . . . . . . . . 5731 2 88 . 1 1 14 14 THR HG21 H 1 1.18 0.02 . 1 . . . . . . . . 5731 2 89 . 1 1 14 14 THR HG22 H 1 1.18 0.02 . 1 . . . . . . . . 5731 2 90 . 1 1 14 14 THR HG23 H 1 1.18 0.02 . 1 . . . . . . . . 5731 2 91 . 1 1 15 15 TYR H H 1 7.94 0.02 . 1 . . . . . . . . 5731 2 92 . 1 1 15 15 TYR HA H 1 4.55 0.02 . 1 . . . . . . . . 5731 2 93 . 1 1 15 15 TYR HB2 H 1 3.07 0.02 . 1 . . . . . . . . 5731 2 94 . 1 1 15 15 TYR HB3 H 1 3.07 0.02 . 1 . . . . . . . . 5731 2 95 . 1 1 15 15 TYR HD1 H 1 7.13 0.02 . 1 . . . . . . . . 5731 2 96 . 1 1 15 15 TYR HD2 H 1 7.13 0.02 . 1 . . . . . . . . 5731 2 97 . 1 1 15 15 TYR HE1 H 1 6.82 0.02 . 1 . . . . . . . . 5731 2 98 . 1 1 15 15 TYR HE2 H 1 6.82 0.02 . 1 . . . . . . . . 5731 2 99 . 1 1 16 16 ARG H H 1 8.05 0.02 . 1 . . . . . . . . 5731 2 100 . 1 1 16 16 ARG HA H 1 4.33 0.02 . 1 . . . . . . . . 5731 2 101 . 1 1 16 16 ARG HB2 H 1 1.89 0.02 . 1 . . . . . . . . 5731 2 102 . 1 1 16 16 ARG HB3 H 1 1.77 0.02 . 1 . . . . . . . . 5731 2 103 . 1 1 16 16 ARG HG2 H 1 1.64 0.02 . 1 . . . . . . . . 5731 2 104 . 1 1 16 16 ARG HG3 H 1 1.64 0.02 . 1 . . . . . . . . 5731 2 105 . 1 1 16 16 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . 5731 2 106 . 1 1 16 16 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . 5731 2 107 . 1 1 16 16 ARG HH11 H 1 7.18 0.02 . 2 . . . . . . . . 5731 2 108 . 1 1 16 16 ARG HH21 H 1 7.18 0.02 . 2 . . . . . . . . 5731 2 109 . 1 1 17 17 SER H H 1 8.01 0.02 . 1 . . . . . . . . 5731 2 110 . 1 1 17 17 SER HA H 1 4.40 0.02 . 1 . . . . . . . . 5731 2 111 . 1 1 17 17 SER HB2 H 1 3.92 0.02 . 1 . . . . . . . . 5731 2 112 . 1 1 17 17 SER HB3 H 1 3.92 0.02 . 1 . . . . . . . . 5731 2 stop_ save_ save_chemical_shift_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_3 _Assigned_chem_shift_list.Entry_ID 5731 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 . . 3 $sample_3 . 5731 3 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.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 THR H H 1 8.41 0.02 . 1 . . . . . . . . 5731 3 2 . 1 1 2 2 THR HA H 1 4.53 0.02 . 1 . . . . . . . . 5731 3 3 . 1 1 2 2 THR HB H 1 4.40 0.02 . 1 . . . . . . . . 5731 3 4 . 1 1 2 2 THR HG21 H 1 1.30 0.02 . 1 . . . . . . . . 5731 3 5 . 1 1 2 2 THR HG22 H 1 1.30 0.02 . 1 . . . . . . . . 5731 3 6 . 1 1 2 2 THR HG23 H 1 1.30 0.02 . 1 . . . . . . . . 5731 3 7 . 1 1 3 3 ASN H H 1 8.43 0.02 . 1 . . . . . . . . 5731 3 8 . 1 1 3 3 ASN HA H 1 4.74 0.02 . 1 . . . . . . . . 5731 3 9 . 1 1 3 3 ASN HB2 H 1 2.91 0.02 . 1 . . . . . . . . 5731 3 10 . 1 1 3 3 ASN HB3 H 1 2.91 0.02 . 1 . . . . . . . . 5731 3 11 . 1 1 3 3 ASN HD21 H 1 7.29 0.02 . 1 . . . . . . . . 5731 3 12 . 1 1 3 3 ASN HD22 H 1 6.57 0.02 . 1 . . . . . . . . 5731 3 13 . 1 1 4 4 ARG H H 1 8.18 0.02 . 1 . . . . . . . . 5731 3 14 . 1 1 4 4 ARG HA H 1 4.27 0.02 . 1 . . . . . . . . 5731 3 15 . 1 1 4 4 ARG HB2 H 1 1.95 0.02 . 1 . . . . . . . . 5731 3 16 . 1 1 4 4 ARG HB3 H 1 1.85 0.02 . 1 . . . . . . . . 5731 3 17 . 1 1 4 4 ARG HG2 H 1 1.75 0.02 . 1 . . . . . . . . 5731 3 18 . 1 1 4 4 ARG HG3 H 1 1.71 0.02 . 1 . . . . . . . . 5731 3 19 . 1 1 4 4 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . 5731 3 20 . 1 1 4 4 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . 5731 3 21 . 1 1 4 4 ARG HH11 H 1 7.10 0.02 . 2 . . . . . . . . 5731 3 22 . 1 1 4 4 ARG HH21 H 1 7.10 0.02 . 2 . . . . . . . . 5731 3 23 . 1 1 5 5 GLU H H 1 8.14 0.02 . 1 . . . . . . . . 5731 3 24 . 1 1 5 5 GLU HA H 1 4.30 0.02 . 1 . . . . . . . . 5731 3 25 . 1 1 5 5 GLU HB2 H 1 2.14 0.02 . 1 . . . . . . . . 5731 3 26 . 1 1 5 5 GLU HB3 H 1 2.14 0.02 . 1 . . . . . . . . 5731 3 27 . 1 1 5 5 GLU HG2 H 1 2.49 0.02 . 1 . . . . . . . . 5731 3 28 . 1 1 5 5 GLU HG3 H 1 2.49 0.02 . 1 . . . . . . . . 5731 3 29 . 1 1 6 6 ASN H H 1 8.12 0.02 . 1 . . . . . . . . 5731 3 30 . 1 1 6 6 ASN HA H 1 4.67 0.02 . 1 . . . . . . . . 5731 3 31 . 1 1 6 6 ASN HB2 H 1 2.84 0.02 . 1 . . . . . . . . 5731 3 32 . 1 1 6 6 ASN HB3 H 1 2.84 0.02 . 1 . . . . . . . . 5731 3 33 . 1 1 6 6 ASN HD21 H 1 7.27 0.02 . 1 . . . . . . . . 5731 3 34 . 1 1 6 6 ASN HD22 H 1 6.54 0.02 . 1 . . . . . . . . 5731 3 35 . 1 1 7 7 PHE H H 1 7.98 0.02 . 1 . . . . . . . . 5731 3 36 . 1 1 7 7 PHE HA H 1 4.50 0.02 . 1 . . . . . . . . 5731 3 37 . 1 1 7 7 PHE HB2 H 1 3.13 0.02 . 1 . . . . . . . . 5731 3 38 . 1 1 7 7 PHE HB3 H 1 3.13 0.02 . 1 . . . . . . . . 5731 3 39 . 1 1 7 7 PHE HD1 H 1 7.20 0.02 . 1 . . . . . . . . 5731 3 40 . 1 1 7 7 PHE HD2 H 1 7.20 0.02 . 1 . . . . . . . . 5731 3 41 . 1 1 7 7 PHE HE1 H 1 7.31 0.02 . 1 . . . . . . . . 5731 3 42 . 1 1 7 7 PHE HE2 H 1 7.31 0.02 . 1 . . . . . . . . 5731 3 43 . 1 1 7 7 PHE HZ H 1 7.27 0.02 . 1 . . . . . . . . 5731 3 44 . 1 1 8 8 HIS H H 1 8.11 0.02 . 1 . . . . . . . . 5731 3 45 . 1 1 8 8 HIS HA H 1 4.54 0.02 . 1 . . . . . . . . 5731 3 46 . 1 1 8 8 HIS HB2 H 1 3.29 0.02 . 1 . . . . . . . . 5731 3 47 . 1 1 8 8 HIS HB3 H 1 3.21 0.02 . 1 . . . . . . . . 5731 3 48 . 1 1 8 8 HIS HE1 H 1 8.44 0.02 . 1 . . . . . . . . 5731 3 49 . 1 1 8 8 HIS HE2 H 1 7.12 0.02 . 1 . . . . . . . . 5731 3 50 . 1 1 9 9 TYR H H 1 7.99 0.02 . 1 . . . . . . . . 5731 3 51 . 1 1 9 9 TYR HA H 1 4.38 0.02 . 1 . . . . . . . . 5731 3 52 . 1 1 9 9 TYR HB2 H 1 3.12 0.02 . 1 . . . . . . . . 5731 3 53 . 1 1 9 9 TYR HB3 H 1 3.05 0.02 . 1 . . . . . . . . 5731 3 54 . 1 1 9 9 TYR HD1 H 1 7.12 0.02 . 1 . . . . . . . . 5731 3 55 . 1 1 9 9 TYR HD2 H 1 7.12 0.02 . 1 . . . . . . . . 5731 3 56 . 1 1 9 9 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . 5731 3 57 . 1 1 9 9 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . 5731 3 58 . 1 1 10 10 GLY H H 1 8.16 0.02 . 1 . . . . . . . . 5731 3 59 . 1 1 10 10 GLY HA2 H 1 3.96 0.02 . 1 . . . . . . . . 5731 3 60 . 1 1 10 10 GLY HA3 H 1 3.84 0.02 . 1 . . . . . . . . 5731 3 61 . 1 1 11 11 SER H H 1 7.94 0.02 . 1 . . . . . . . . 5731 3 62 . 1 1 11 11 SER HA H 1 4.40 0.02 . 1 . . . . . . . . 5731 3 63 . 1 1 11 11 SER HB2 H 1 4.01 0.02 . 1 . . . . . . . . 5731 3 64 . 1 1 11 11 SER HB3 H 1 3.88 0.02 . 1 . . . . . . . . 5731 3 65 . 1 1 12 12 VAL H H 1 7.74 0.02 . 1 . . . . . . . . 5731 3 66 . 1 1 12 12 VAL HA H 1 3.92 0.02 . 1 . . . . . . . . 5731 3 67 . 1 1 12 12 VAL HB H 1 2.20 0.02 . 1 . . . . . . . . 5731 3 68 . 1 1 12 12 VAL HG11 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 69 . 1 1 12 12 VAL HG12 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 70 . 1 1 12 12 VAL HG13 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 71 . 1 1 12 12 VAL HG21 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 72 . 1 1 12 12 VAL HG22 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 73 . 1 1 12 12 VAL HG23 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 74 . 1 1 13 13 VAL H H 1 7.75 0.02 . 1 . . . . . . . . 5731 3 75 . 1 1 13 13 VAL HA H 1 3.86 0.02 . 1 . . . . . . . . 5731 3 76 . 1 1 13 13 VAL HB H 1 2.10 0.02 . 1 . . . . . . . . 5731 3 77 . 1 1 13 13 VAL HG11 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 78 . 1 1 13 13 VAL HG12 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 79 . 1 1 13 13 VAL HG13 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 80 . 1 1 13 13 VAL HG21 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 81 . 1 1 13 13 VAL HG22 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 82 . 1 1 13 13 VAL HG23 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 83 . 1 1 14 14 THR H H 1 7.79 0.02 . 1 . . . . . . . . 5731 3 84 . 1 1 14 14 THR HA H 1 4.13 0.02 . 1 . . . . . . . . 5731 3 85 . 1 1 14 14 THR HB H 1 4.27 0.02 . 1 . . . . . . . . 5731 3 86 . 1 1 14 14 THR HG21 H 1 1.21 0.02 . 1 . . . . . . . . 5731 3 87 . 1 1 14 14 THR HG22 H 1 1.21 0.02 . 1 . . . . . . . . 5731 3 88 . 1 1 14 14 THR HG23 H 1 1.21 0.02 . 1 . . . . . . . . 5731 3 89 . 1 1 15 15 TYR H H 1 7.90 0.02 . 1 . . . . . . . . 5731 3 90 . 1 1 15 15 TYR HA H 1 4.45 0.02 . 1 . . . . . . . . 5731 3 91 . 1 1 15 15 TYR HB2 H 1 3.16 0.02 . 1 . . . . . . . . 5731 3 92 . 1 1 15 15 TYR HB3 H 1 3.16 0.02 . 1 . . . . . . . . 5731 3 93 . 1 1 15 15 TYR HD1 H 1 7.13 0.02 . 1 . . . . . . . . 5731 3 94 . 1 1 15 15 TYR HD2 H 1 7.13 0.02 . 1 . . . . . . . . 5731 3 95 . 1 1 15 15 TYR HE1 H 1 6.86 0.02 . 1 . . . . . . . . 5731 3 96 . 1 1 15 15 TYR HE2 H 1 6.86 0.02 . 1 . . . . . . . . 5731 3 97 . 1 1 16 16 ARG H H 1 8.04 0.02 . 1 . . . . . . . . 5731 3 98 . 1 1 16 16 ARG HA H 1 4.26 0.02 . 1 . . . . . . . . 5731 3 99 . 1 1 16 16 ARG HB2 H 1 1.98 0.02 . 1 . . . . . . . . 5731 3 100 . 1 1 16 16 ARG HB3 H 1 1.87 0.02 . 1 . . . . . . . . 5731 3 101 . 1 1 16 16 ARG HG2 H 1 1.77 0.02 . 1 . . . . . . . . 5731 3 102 . 1 1 16 16 ARG HG3 H 1 1.71 0.02 . 1 . . . . . . . . 5731 3 103 . 1 1 16 16 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . 5731 3 104 . 1 1 16 16 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . 5731 3 105 . 1 1 16 16 ARG HH11 H 1 7.04 0.02 . 2 . . . . . . . . 5731 3 106 . 1 1 16 16 ARG HH21 H 1 7.04 0.02 . 2 . . . . . . . . 5731 3 107 . 1 1 17 17 SER H H 1 7.82 0.02 . 1 . . . . . . . . 5731 3 108 . 1 1 17 17 SER HA H 1 4.42 0.02 . 1 . . . . . . . . 5731 3 109 . 1 1 17 17 SER HB2 H 1 4.00 0.02 . 1 . . . . . . . . 5731 3 110 . 1 1 17 17 SER HB3 H 1 3.95 0.02 . 1 . . . . . . . . 5731 3 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_1 _Coupling_constant_list.Entry_ID 5731 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details ; J3HNHB and J3HAHB were only qualitatively measured and classified as big (HNHB <-3 Hz, HAHB >9 Hz) 9..11) or small (HNHB >-2.5Hz). ; _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5731 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 ASN H H 1 . . 1 1 3 3 ASN HA H 1 . 6.9 . . 1.0 . . . . . . . . . . . 5731 1 2 3JHNHA . 1 1 4 4 ARG H H 1 . . 1 1 4 4 ARG HA H 1 . 6.7 . . 1.0 . . . . . . . . . . . 5731 1 3 3JHNHA . 1 1 5 5 GLU H H 1 . . 1 1 5 5 GLU HA H 1 . 6.3 . . 1.0 . . . . . . . . . . . 5731 1 4 3JHNHA . 1 1 6 6 ASN H H 1 . . 1 1 6 6 ASN HA H 1 . 7.3 . . 1.0 . . . . . . . . . . . 5731 1 5 3JHNHA . 1 1 7 7 PHE H H 1 . . 1 1 7 7 PHE HA H 1 . 6.8 . . 1.0 . . . . . . . . . . . 5731 1 6 3JHNHA . 1 1 8 8 HIS H H 1 . . 1 1 8 8 HIS HA H 1 . 7.7 . . 1.0 . . . . . . . . . . . 5731 1 7 3JHNHA . 1 1 9 9 TYR H H 1 . . 1 1 9 9 TYR HA H 1 . 6.7 . . 1.0 . . . . . . . . . . . 5731 1 8 3JHNHA . 1 1 11 11 SER H H 1 . . 1 1 11 11 SER HA H 1 . 6.8 . . 1.0 . . . . . . . . . . . 5731 1 9 3JHNHA . 1 1 12 12 VAL H H 1 . . 1 1 12 12 VAL HA H 1 . 7.4 . . 1.0 . . . . . . . . . . . 5731 1 10 3JHNHA . 1 1 13 13 VAL H H 1 . . 1 1 13 13 VAL HA H 1 . 7.6 . . 1.0 . . . . . . . . . . . 5731 1 11 3JHNHA . 1 1 14 14 THR H H 1 . . 1 1 14 14 THR HA H 1 . 7.9 . . 1.0 . . . . . . . . . . . 5731 1 12 3JHNHA . 1 1 15 15 TYR H H 1 . . 1 1 15 15 TYR HA H 1 . 7.0 . . 1.0 . . . . . . . . . . . 5731 1 13 3JHNHA . 1 1 16 16 ARG H H 1 . . 1 1 16 16 ARG HA H 1 . 7.2 . . 1.0 . . . . . . . . . . . 5731 1 14 3JHNHA . 1 1 17 17 SER H H 1 . . 1 1 17 17 SER HA H 1 . 6.6 . . 1.0 . . . . . . . . . . . 5731 1 stop_ save_ save_J_values_2 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_2 _Coupling_constant_list.Entry_ID 5731 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details ; J3HNHB and J3HAHB were only qualitatively measured and classified as big (HNHB <-3 Hz, HAHB >9 Hz) 9..11) or small (HNHB >-2.5Hz) ; _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 3 $sample_3 . 5731 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 THR H H 1 . . 1 1 2 2 THR HA H 1 . 7.6 . . 1.0 . . . . . . . . . . . 5731 2 2 3JHNHA . 1 1 3 3 ASN H H 1 . . 1 1 3 3 ASN HA H 1 . 6.8 . . 1.0 . . . . . . . . . . . 5731 2 3 3JHNHA . 1 1 4 4 ARG H H 1 . . 1 1 4 4 ARG HA H 1 . 6.9 . . 1.0 . . . . . . . . . . . 5731 2 4 3JHNHA . 1 1 5 5 GLU H H 1 . . 1 1 5 5 GLU HA H 1 . 5.8 . . 1.0 . . . . . . . . . . . 5731 2 5 3JHNHA . 1 1 6 6 ASN H H 1 . . 1 1 6 6 ASN HA H 1 . 6.4 . . 1.0 . . . . . . . . . . . 5731 2 6 3JHNHA . 1 1 7 7 PHE H H 1 . . 1 1 7 7 PHE HA H 1 . 6.9 . . 1.0 . . . . . . . . . . . 5731 2 7 3JHNHA . 1 1 8 8 HIS H H 1 . . 1 1 8 8 HIS HA H 1 . 6.3 . . 1.0 . . . . . . . . . . . 5731 2 8 3JHNHA . 1 1 9 9 TYR H H 1 . . 1 1 9 9 TYR HA H 1 . 6.2 . . 1.0 . . . . . . . . . . . 5731 2 9 3JHNHA . 1 1 11 11 SER H H 1 . . 1 1 11 11 SER HA H 1 . 6.4 . . 1.0 . . . . . . . . . . . 5731 2 10 3JHNHA . 1 1 12 12 VAL H H 1 . . 1 1 12 12 VAL HA H 1 . 5.5 . . 1.0 . . . . . . . . . . . 5731 2 11 3JHNHA . 1 1 13 13 VAL H H 1 . . 1 1 13 13 VAL HA H 1 . 5.3 . . 1.0 . . . . . . . . . . . 5731 2 12 3JHNHA . 1 1 14 14 THR H H 1 . . 1 1 14 14 THR HA H 1 . 6.6 . . 1.0 . . . . . . . . . . . 5731 2 13 3JHNHA . 1 1 15 15 TYR H H 1 . . 1 1 15 15 TYR HA H 1 . 5.8 . . 1.0 . . . . . . . . . . . 5731 2 14 3JHNHA . 1 1 16 16 ARG H H 1 . . 1 1 16 16 ARG HA H 1 . 7.2 . . 1.0 . . . . . . . . . . . 5731 2 15 3JHNHA . 1 1 17 17 SER H H 1 . . 1 1 17 17 SER HA H 1 . 7.3 . . 1.0 . . . . . . . . . . . 5731 2 stop_ save_