data_15075 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15075 _Entry.Title ; Merozoite surface protein 2 (MSP2) of Plasmodium falciparum: expression, structure and amyloid formation of the conserved N-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-12-12 _Entry.Accession_date 2006-12-12 _Entry.Last_release_date 2007-10-17 _Entry.Original_release_date 2007-10-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Andrew Low . . . 15075 2 Indu Chandrashekaran . R. . 15075 3 Christopher Adda . . . 15075 4 Shenggan Yao . . . 15075 5 Jennifer Sabo . . . 15075 6 Xuecheng Zhang . . . 15075 7 Alfreda Soetopo . . . 15075 8 Robin Anders . F. . 15075 9 Raymond Norton . S. . 15075 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria 3050, Australia' . 15075 2 . 'Department of Biochemistry, La Trobe University, Bundoora, 3083, Australia' . 15075 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15075 coupling_constants 1 15075 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 30 15075 '1H chemical shifts' 166 15075 'coupling constants' 11 15075 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 . . 2007-10-17 2006-12-12 original author . 15075 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15075 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17516503 _Citation.Full_citation . _Citation.Title 'Merozoite surface protein 2 of Plasmodium falciparum: expression, structure, dynamics, and fibril formation of the conserved N-terminal domain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 87 _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 12 _Citation.Page_last 22 _Citation.Year 2007 _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 Andrew Low . . . 15075 1 2 Indu Chandrashekaran . R. . 15075 1 3 Christopher Adda . . . 15075 1 4 Shenggan Yao . . . 15075 1 5 Jennifer Sabo . . . 15075 1 6 Xuecheng Zhang . . . 15075 1 7 Alfreda Soetopo . . . 15075 1 8 Robin Anders . F. . 15075 1 9 Raymond Norton . S. . 15075 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15075 _Assembly.ID 1 _Assembly.Name 1-25MSP2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3228 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 1-25MSP2 1 $1-25MSP2 A . yes native no no . . . 15075 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_1-25MSP2 _Entity.Sf_category entity _Entity.Sf_framecode 1-25MSP2 _Entity.Entry_ID 15075 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 1-25MSP2 _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 ; GSMIKNESKYSNTFINNAYN MSIRRSMA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -3, G -2, S -1, M 1, I 2, K ; _Entity.Polymer_author_seq_details ; Residues -3 to -1 are from the cleavage site. Residues 1 to 25 are the N-terminal region of MSP2 ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment '1-25 residues comprising the N-terminal of merozoite surface protein 2 of Plasmodium falciparum' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3228 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 15590 . MSP2 . . . . . 92.86 222 100.00 100.00 2.16e-08 . . . . 15075 1 2 no BMRB 25202 . entity . . . . . 71.43 20 100.00 100.00 2.38e-03 . . . . 15075 1 3 no PDB 2MU8 . "Distorting Malaria Peptide Backbone Structure To Enable Fitting Into Mhc Class Ii Molecules Renders Modified Peptides Immunogen" . . . . . 71.43 20 100.00 100.00 2.38e-03 . . . . 15075 1 4 no EMBL CAA37829 . "merozoite surface antigen 2 [Plasmodium falciparum]" . . . . . 85.71 287 100.00 100.00 3.39e-06 . . . . 15075 1 5 no EMBL CAA37830 . "merozoite surface antigen 2 [Plasmodium falciparum]" . . . . . 85.71 302 100.00 100.00 3.96e-06 . . . . 15075 1 6 no EMBL CAA53701 . "glycosylated and myristilated smaller surface antigen [Plasmodium falciparum]" . . . . . 89.29 278 100.00 100.00 8.28e-07 . . . . 15075 1 7 no EMBL CAA53946 . "glycosylated and myristilated smaller surface antigen [Plasmodium falciparum]" . . . . . 89.29 256 100.00 100.00 7.89e-07 . . . . 15075 1 8 no EMBL CAA60699 . "Merozoite surface antigen 2 [Plasmodium falciparum]" . . . . . 89.29 264 100.00 100.00 1.00e-06 . . . . 15075 1 9 no GB AAA19735 . "merozoite surface antigen-2, partial [Plasmodium falciparum]" . . . . . 89.29 264 100.00 100.00 5.46e-07 . . . . 15075 1 10 no GB AAA19737 . "merozoite surface antigen 2, partial [Plasmodium falciparum]" . . . . . 85.71 293 100.00 100.00 7.72e-07 . . . . 15075 1 11 no GB AAA19738 . "merozoite surface antigen 2, partial [Plasmodium falciparum]" . . . . . 89.29 248 100.00 100.00 2.64e-07 . . . . 15075 1 12 no GB AAA19739 . "merozoite surface antigen 2, partial [Plasmodium falciparum]" . . . . . 85.71 223 100.00 100.00 5.40e-07 . . . . 15075 1 13 no GB AAA19740 . "merozoite surface antigen 2, partial [Plasmodium falciparum]" . . . . . 85.71 291 100.00 100.00 1.88e-06 . . . . 15075 1 14 no PIR B45632 . "merozoite surface antigen 2 - malaria parasite (Plasmodium falciparum) [Plasmodium falciparum]" . . . . . 85.71 286 100.00 100.00 3.40e-06 . . . . 15075 1 15 no PIR C39112 . "merozoite 45K surface antigen precursor - malaria parasite (Plasmodium falciparum) (isolate K1) [Plasmodium falciparum]" . . . . . 89.29 280 100.00 100.00 8.42e-07 . . . . 15075 1 16 no PRF 2023165A . "surface antigen [Plasmodium falciparum]" . . . . . 89.29 278 100.00 100.00 8.28e-07 . . . . 15075 1 17 no PRF 2023165B . "surface antigen [Plasmodium falciparum]" . . . . . 89.29 256 100.00 100.00 7.89e-07 . . . . 15075 1 18 no REF XP_001349578 . "merozoite surface protein 2 precursor [Plasmodium falciparum 3D7]" . . . . . 89.29 272 100.00 100.00 7.18e-07 . . . . 15075 1 19 no SP P19260 . "RecName: Full=Merozoite surface antigen 2, allelic form 2; Short=MSA-2; AltName: Full=Membrane protein PF7; Flags: Precursor [P" . . . . . 85.71 287 100.00 100.00 3.39e-06 . . . . 15075 1 20 no SP P19599 . "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; AltName: Full=AG513; AltName: Full=Merozoite 45 kDa surface antigen; Fl" . . . . . 89.29 264 100.00 100.00 9.32e-07 . . . . 15075 1 21 no SP P50496 . "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; Flags: Precursor [Plasmodium falciparum 311]" . . . . . 85.71 286 100.00 100.00 3.34e-06 . . . . 15075 1 22 no SP P50497 . "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; Flags: Precursor [Plasmodium falciparum KF1916]" . . . . . 89.29 274 100.00 100.00 6.80e-07 . . . . 15075 1 23 no SP P50498 . "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; AltName: Full=45 kDa merozoite surface antigen; Flags: Precursor" . . . . . 89.29 272 100.00 100.00 7.18e-07 . . . . 15075 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Merozoite surface protein' 15075 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 -3 GLY . 15075 1 2 -2 SER . 15075 1 3 -1 MET . 15075 1 4 1 ILE . 15075 1 5 2 LYS . 15075 1 6 3 ASN . 15075 1 7 4 GLU . 15075 1 8 5 SER . 15075 1 9 6 LYS . 15075 1 10 7 TYR . 15075 1 11 8 SER . 15075 1 12 9 ASN . 15075 1 13 10 THR . 15075 1 14 11 PHE . 15075 1 15 12 ILE . 15075 1 16 13 ASN . 15075 1 17 14 ASN . 15075 1 18 15 ALA . 15075 1 19 16 TYR . 15075 1 20 17 ASN . 15075 1 21 18 MET . 15075 1 22 19 SER . 15075 1 23 20 ILE . 15075 1 24 21 ARG . 15075 1 25 22 ARG . 15075 1 26 23 SER . 15075 1 27 24 MET . 15075 1 28 25 ALA . 15075 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 . GLY 1 1 15075 1 . SER 2 2 15075 1 . MET 3 3 15075 1 . ILE 4 4 15075 1 . LYS 5 5 15075 1 . ASN 6 6 15075 1 . GLU 7 7 15075 1 . SER 8 8 15075 1 . LYS 9 9 15075 1 . TYR 10 10 15075 1 . SER 11 11 15075 1 . ASN 12 12 15075 1 . THR 13 13 15075 1 . PHE 14 14 15075 1 . ILE 15 15 15075 1 . ASN 16 16 15075 1 . ASN 17 17 15075 1 . ALA 18 18 15075 1 . TYR 19 19 15075 1 . ASN 20 20 15075 1 . MET 21 21 15075 1 . SER 22 22 15075 1 . ILE 23 23 15075 1 . ARG 24 24 15075 1 . ARG 25 25 15075 1 . SER 26 26 15075 1 . MET 27 27 15075 1 . ALA 28 28 15075 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 15075 _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 $1-25MSP2 . 562 organism . 'Escherichia coli' 'Escherichia coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 15075 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 15075 _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 $1-25MSP2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET32a . . . . . . 15075 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15075 _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 1-25MSP2 [U-15N] . . 1 $1-25MSP2 . . 1.2 . . mM . . . . 15075 1 2 D2O . . . . . . . 5 . . % . . . . 15075 1 3 'Acetic Acid' . . . . . . . 10 . . mM . . . . 15075 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15075 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 0.002 mM 15075 1 pH 3.4 0.1 pH 15075 1 pressure 1 . atm 15075 1 temperature 278 0.2 K 15075 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15075 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details 'Data collection and processing' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15075 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data collection' 15075 1 'Data processing' 15075 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15075 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3 _Software.Details 'Peak assignments' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15075 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Peak assignments' 15075 2 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 15075 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15075 _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 DRX . 600 . . . 15075 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 15075 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15075 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15075 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15075 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15075 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15075 _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 . . . . . . . . . 15075 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 15075 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15075 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 15075 1 2 '2D 1H-1H NOESY' . . . 15075 1 3 '2D 1H-15N HSQC' . . . 15075 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 GLY HA2 H 1 3.86 0.02 . 1 . . . . 1 GLY HA . 15075 1 2 . 1 1 1 1 GLY HA3 H 1 3.86 0.02 . 1 . . . . 1 GLY HA . 15075 1 3 . 1 1 2 2 SER H H 1 8.76 0.02 . 1 . . . . 2 SER H . 15075 1 4 . 1 1 2 2 SER HA H 1 4.51 0.02 . 1 . . . . 2 SER HA . 15075 1 5 . 1 1 2 2 SER HB2 H 1 3.89 0.02 . 1 . . . . 2 SER HB2 . 15075 1 6 . 1 1 2 2 SER N N 15 115.70 0.5 . 1 . . . . 2 SER N . 15075 1 7 . 1 1 3 3 MET H H 1 8.73 0.02 . 1 . . . . 3 MET H . 15075 1 8 . 1 1 3 3 MET HA H 1 4.52 0.02 . 1 . . . . 3 MET HA . 15075 1 9 . 1 1 3 3 MET HB2 H 1 2.07 0.02 . 2 . . . . 3 MET HB2 . 15075 1 10 . 1 1 3 3 MET HG2 H 1 2.60 0.02 . 2 . . . . 3 MET HG2 . 15075 1 11 . 1 1 3 3 MET HG3 H 1 2.53 0.02 . 2 . . . . 3 MET HG3 . 15075 1 12 . 1 1 3 3 MET HE1 H 1 2.02 0.02 . 1 . . . . 3 MET HE . 15075 1 13 . 1 1 3 3 MET HE2 H 1 2.02 0.02 . 1 . . . . 3 MET HE . 15075 1 14 . 1 1 3 3 MET HE3 H 1 2.02 0.02 . 1 . . . . 3 MET HE . 15075 1 15 . 1 1 3 3 MET N N 15 123.30 0.5 . 1 . . . . 3 MET N . 15075 1 16 . 1 1 4 4 ILE H H 1 8.36 0.02 . 1 . . . . 4 ILE H . 15075 1 17 . 1 1 4 4 ILE HA H 1 4.11 0.02 . 1 . . . . 4 ILE HA . 15075 1 18 . 1 1 4 4 ILE HB H 1 1.82 0.02 . 1 . . . . 4 ILE HB . 15075 1 19 . 1 1 4 4 ILE HG12 H 1 1.48 0.02 . 2 . . . . 4 ILE HG12 . 15075 1 20 . 1 1 4 4 ILE HG13 H 1 1.18 0.02 . 2 . . . . 4 ILE HG13 . 15075 1 21 . 1 1 4 4 ILE HG21 H 1 0.89 0.02 . 1 . . . . 4 ILE HG2 . 15075 1 22 . 1 1 4 4 ILE HG22 H 1 0.89 0.02 . 1 . . . . 4 ILE HG2 . 15075 1 23 . 1 1 4 4 ILE HG23 H 1 0.89 0.02 . 1 . . . . 4 ILE HG2 . 15075 1 24 . 1 1 4 4 ILE N N 15 123.80 0.5 . 1 . . . . 4 ILE N . 15075 1 25 . 1 1 5 5 LYS H H 1 8.58 0.02 . 1 . . . . 5 LYS H . 15075 1 26 . 1 1 5 5 LYS HA H 1 4.29 0.02 . 1 . . . . 5 LYS HA . 15075 1 27 . 1 1 5 5 LYS HB2 H 1 1.75 0.02 . 2 . . . . 5 LYS HB2 . 15075 1 28 . 1 1 5 5 LYS HB3 H 1 1.80 0.02 . 2 . . . . 5 LYS HB3 . 15075 1 29 . 1 1 5 5 LYS HG2 H 1 1.44 0.02 . 2 . . . . 5 LYS HG2 . 15075 1 30 . 1 1 5 5 LYS HG3 H 1 1.37 0.02 . 2 . . . . 5 LYS HG3 . 15075 1 31 . 1 1 5 5 LYS HD2 H 1 1.67 0.02 . 2 . . . . 5 LYS HD2 . 15075 1 32 . 1 1 5 5 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15075 1 33 . 1 1 5 5 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15075 1 34 . 1 1 5 5 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15075 1 35 . 1 1 5 5 LYS N N 15 126.80 0.5 . 1 . . . . 5 LYS N . 15075 1 36 . 1 1 6 6 ASN H H 1 8.64 0.02 . 1 . . . . 6 ASN H . 15075 1 37 . 1 1 6 6 ASN HA H 1 4.67 0.02 . 1 . . . . 6 ASN HA . 15075 1 38 . 1 1 6 6 ASN HB2 H 1 2.84 0.02 . 2 . . . . 6 ASN HB2 . 15075 1 39 . 1 1 6 6 ASN HB3 H 1 2.76 0.02 . 2 . . . . 6 ASN HB3 . 15075 1 40 . 1 1 6 6 ASN HD21 H 1 7.73 0.02 . 2 . . . . 6 ASN HD21 . 15075 1 41 . 1 1 6 6 ASN HD22 H 1 7.00 0.02 . 2 . . . . 6 ASN HD22 . 15075 1 42 . 1 1 6 6 ASN N N 15 120.90 0.5 . 1 . . . . 6 ASN N . 15075 1 43 . 1 1 7 7 GLU H H 1 8.55 0.02 . 1 . . . . 7 GLU H . 15075 1 44 . 1 1 7 7 GLU HA H 1 4.39 0.02 . 1 . . . . 7 GLU HA . 15075 1 45 . 1 1 7 7 GLU HB2 H 1 1.94 0.02 . 2 . . . . 7 GLU HB2 . 15075 1 46 . 1 1 7 7 GLU HG2 H 1 2.43 0.02 . 2 . . . . 7 GLU HG2 . 15075 1 47 . 1 1 7 7 GLU HG3 H 1 2.14 0.02 . 2 . . . . 7 GLU HG3 . 15075 1 48 . 1 1 7 7 GLU N N 15 121.90 0.02 . 1 . . . . 7 GLU N . 15075 1 49 . 1 1 8 8 SER H H 1 8.50 0.02 . 1 . . . . 8 SER H . 15075 1 50 . 1 1 8 8 SER HA H 1 4.39 0.02 . 1 . . . . 8 SER HA . 15075 1 51 . 1 1 8 8 SER HB2 H 1 3.87 0.02 . 1 . . . . 8 SER HB2 . 15075 1 52 . 1 1 8 8 SER HB3 H 1 3.84 0.02 . 1 . . . . 8 SER HB3 . 15075 1 53 . 1 1 8 8 SER N N 15 117.60 0.5 . 1 . . . . 8 SER N . 15075 1 54 . 1 1 9 9 LYS H H 1 8.41 0.02 . 1 . . . . 9 LYS H . 15075 1 55 . 1 1 9 9 LYS HA H 1 4.19 0.02 . 1 . . . . 9 LYS HA . 15075 1 56 . 1 1 9 9 LYS HB2 H 1 1.62 0.02 . 2 . . . . 9 LYS HB2 . 15075 1 57 . 1 1 9 9 LYS HG2 H 1 1.18 0.02 . 2 . . . . 9 LYS HG2 . 15075 1 58 . 1 1 9 9 LYS HZ1 H 1 7.56 0.02 . 1 . . . . 9 LYS HZ . 15075 1 59 . 1 1 9 9 LYS HZ2 H 1 7.56 0.02 . 1 . . . . 9 LYS HZ . 15075 1 60 . 1 1 9 9 LYS HZ3 H 1 7.56 0.02 . 1 . . . . 9 LYS HZ . 15075 1 61 . 1 1 9 9 LYS NZ N 15 132.80 0.5 . 1 . . . . 9 LYS NZ . 15075 1 62 . 1 1 9 9 LYS N N 15 123.30 0.5 . 1 . . . . 9 LYS N . 15075 1 63 . 1 1 10 10 TYR H H 1 8.21 0.02 . 1 . . . . 10 TYR H . 15075 1 64 . 1 1 10 10 TYR HA H 1 4.61 0.02 . 1 . . . . 10 TYR HA . 15075 1 65 . 1 1 10 10 TYR HB2 H 1 3.11 0.02 . 2 . . . . 10 TYR HB2 . 15075 1 66 . 1 1 10 10 TYR HB3 H 1 2.89 0.02 . 2 . . . . 10 TYR HB3 . 15075 1 67 . 1 1 10 10 TYR HD1 H 1 7.09 0.02 . 3 . . . . 10 TYR HD1 . 15075 1 68 . 1 1 10 10 TYR HE1 H 1 6.81 0.02 . 3 . . . . 10 TYR HE1 . 15075 1 69 . 1 1 10 10 TYR N N 15 120.60 0.5 . 1 . . . . 10 TYR N . 15075 1 70 . 1 1 11 11 SER H H 1 8.20 0.02 . 1 . . . . 11 SER H . 15075 1 71 . 1 1 11 11 SER HA H 1 4.40 0.02 . 1 . . . . 11 SER HA . 15075 1 72 . 1 1 11 11 SER HB2 H 1 3.87 0.02 . 1 . . . . 11 SER HB2 . 15075 1 73 . 1 1 11 11 SER HB3 H 1 3.82 0.02 . 1 . . . . 11 SER HB3 . 15075 1 74 . 1 1 11 11 SER N N 15 117.60 0.5 . 1 . . . . 11 SER N . 15075 1 75 . 1 1 12 12 ASN H H 1 8.58 0.02 . 1 . . . . 12 ASN H . 15075 1 76 . 1 1 12 12 ASN HA H 1 4.73 0.02 . 1 . . . . 12 ASN HA . 15075 1 77 . 1 1 12 12 ASN HB2 H 1 2.81 0.02 . 2 . . . . 12 ASN HB2 . 15075 1 78 . 1 1 12 12 ASN HD21 H 1 7.71 0.02 . 2 . . . . 12 ASN HD21 . 15075 1 79 . 1 1 12 12 ASN HD22 H 1 7.02 0.02 . 2 . . . . 12 ASN HD22 . 15075 1 80 . 1 1 12 12 ASN N N 15 121.40 0.5 . 1 . . . . 12 ASN N . 15075 1 81 . 1 1 13 13 THR H H 1 8.14 0.02 . 1 . . . . 13 THR H . 15075 1 82 . 1 1 13 13 THR HA H 1 4.23 0.02 . 1 . . . . 13 THR HA . 15075 1 83 . 1 1 13 13 THR HB H 1 4.15 0.02 . 1 . . . . 13 THR HB . 15075 1 84 . 1 1 13 13 THR HG21 H 1 1.14 0.02 . 1 . . . . 13 THR HG1 . 15075 1 85 . 1 1 13 13 THR HG22 H 1 1.14 0.02 . 1 . . . . 13 THR HG1 . 15075 1 86 . 1 1 13 13 THR HG23 H 1 1.14 0.02 . 1 . . . . 13 THR HG1 . 15075 1 87 . 1 1 13 13 THR N N 15 114.40 0.5 . 1 . . . . 13 THR N . 15075 1 88 . 1 1 14 14 PHE H H 1 8.27 0.02 . 1 . . . . 14 PHE H . 15075 1 89 . 1 1 14 14 PHE HA H 1 4.57 0.02 . 1 . . . . 14 PHE HA . 15075 1 90 . 1 1 14 14 PHE HB2 H 1 3.12 0.02 . 2 . . . . 14 PHE HB2 . 15075 1 91 . 1 1 14 14 PHE HB3 H 1 3.06 0.02 . 2 . . . . 14 PHE HB3 . 15075 1 92 . 1 1 14 14 PHE HD1 H 1 7.20 0.02 . 3 . . . . 14 PHE HD1 . 15075 1 93 . 1 1 14 14 PHE HE1 H 1 7.30 0.02 . 1 . . . . 14 PHE HE1 . 15075 1 94 . 1 1 14 14 PHE N N 15 123.10 0.5 . 1 . . . . 14 PHE N . 15075 1 95 . 1 1 15 15 ILE H H 1 8.10 0.02 . 1 . . . . 15 ILE H . 15075 1 96 . 1 1 15 15 ILE HA H 1 4.03 0.02 . 1 . . . . 15 ILE HA . 15075 1 97 . 1 1 15 15 ILE HB H 1 1.77 0.02 . 1 . . . . 15 ILE HB . 15075 1 98 . 1 1 15 15 ILE HG12 H 1 1.46 0.02 . 2 . . . . 15 ILE HG12 . 15075 1 99 . 1 1 15 15 ILE HG13 H 1 1.14 0.02 . 2 . . . . 15 ILE HG13 . 15075 1 100 . 1 1 15 15 ILE HG21 H 1 0.85 0.02 . 1 . . . . 15 ILE HG2 . 15075 1 101 . 1 1 15 15 ILE HG22 H 1 0.85 0.02 . 1 . . . . 15 ILE HG2 . 15075 1 102 . 1 1 15 15 ILE HG23 H 1 0.85 0.02 . 1 . . . . 15 ILE HG2 . 15075 1 103 . 1 1 15 15 ILE N N 15 123.20 0.5 . 1 . . . . 15 ILE N . 15075 1 104 . 1 1 16 16 ASN H H 1 8.49 0.02 . 1 . . . . 16 ASN H . 15075 1 105 . 1 1 16 16 ASN HA H 1 4.64 0.02 . 1 . . . . 16 ASN HA . 15075 1 106 . 1 1 16 16 ASN HB2 H 1 2.86 0.02 . 2 . . . . 16 ASN HB2 . 15075 1 107 . 1 1 16 16 ASN HB3 H 1 2.74 0.02 . 2 . . . . 16 ASN HB3 . 15075 1 108 . 1 1 16 16 ASN HD21 H 1 7.72 0.02 . 2 . . . . 16 ASN HD21 . 15075 1 109 . 1 1 16 16 ASN HD22 H 1 7.03 0.02 . 2 . . . . 16 ASN HD22 . 15075 1 110 . 1 1 16 16 ASN ND2 N 15 112.80 0.5 . 1 . . . . 16 ASN ND2 . 15075 1 111 . 1 1 16 16 ASN N N 15 122.80 0.5 . 1 . . . . 16 ASN N . 15075 1 112 . 1 1 17 17 ASN H H 1 8.44 0.02 . 1 . . . . 17 ASN H . 15075 1 113 . 1 1 17 17 ASN HA H 1 4.62 0.02 . 1 . . . . 17 ASN HA . 15075 1 114 . 1 1 17 17 ASN HB2 H 1 2.80 0.02 . 2 . . . . 17 ASN HB2 . 15075 1 115 . 1 1 17 17 ASN HD21 H 1 7.70 0.02 . 2 . . . . 17 ASN HD21 . 15075 1 116 . 1 1 17 17 ASN HD22 H 1 6.99 0.02 . 2 . . . . 17 ASN HD22 . 15075 1 117 . 1 1 17 17 ASN ND2 N 15 113.00 0.5 . 1 . . . . 17 ASN ND2 . 15075 1 118 . 1 1 17 17 ASN N N 15 120.38 0.5 . 1 . . . . 17 ASN N . 15075 1 119 . 1 1 18 18 ALA H H 1 8.30 0.02 . 1 . . . . 18 ALA H . 15075 1 120 . 1 1 18 18 ALA HA H 1 4.17 0.02 . 1 . . . . 18 ALA HA . 15075 1 121 . 1 1 18 18 ALA HB1 H 1 1.31 0.02 . 1 . . . . 18 ALA HB . 15075 1 122 . 1 1 18 18 ALA HB2 H 1 1.31 0.02 . 1 . . . . 18 ALA HB . 15075 1 123 . 1 1 18 18 ALA HB3 H 1 1.31 0.02 . 1 . . . . 18 ALA HB . 15075 1 124 . 1 1 18 18 ALA N N 15 123.50 0.5 . 1 . . . . 18 ALA N . 15075 1 125 . 1 1 19 19 TYR H H 1 8.19 0.02 . 1 . . . . 19 TYR H . 15075 1 126 . 1 1 19 19 TYR HA H 1 4.41 0.02 . 1 . . . . 19 TYR HA . 15075 1 127 . 1 1 19 19 TYR HB2 H 1 3.02 0.02 . 2 . . . . 19 TYR HB2 . 15075 1 128 . 1 1 19 19 TYR HD1 H 1 7.10 0.02 . 3 . . . . 19 TYR HD1 . 15075 1 129 . 1 1 19 19 TYR HE1 H 1 6.81 0.02 . 3 . . . . 19 TYR HE1 . 15075 1 130 . 1 1 19 19 TYR N N 15 119.30 0.5 . 1 . . . . 19 TYR N . 15075 1 131 . 1 1 20 20 ASN H H 1 8.31 0.02 . 1 . . . . 20 ASN H . 15075 1 132 . 1 1 20 20 ASN HA H 1 4.54 0.02 . 1 . . . . 20 ASN HA . 15075 1 133 . 1 1 20 20 ASN HB2 H 1 2.80 0.02 . 2 . . . . 20 ASN HB2 . 15075 1 134 . 1 1 20 20 ASN HB3 H 1 2.76 0.02 . 2 . . . . 20 ASN HB3 . 15075 1 135 . 1 1 20 20 ASN HD21 H 1 7.74 0.02 . 2 . . . . 20 ASN HD21 . 15075 1 136 . 1 1 20 20 ASN HD22 H 1 7.00 0.02 . 2 . . . . 20 ASN HD22 . 15075 1 137 . 1 1 20 20 ASN N N 15 120.10 0.5 . 1 . . . . 20 ASN N . 15075 1 138 . 1 1 21 21 MET H H 1 8.32 0.02 . 1 . . . . 21 MET H . 15075 1 139 . 1 1 21 21 MET HA H 1 4.41 0.02 . 1 . . . . 21 MET HA . 15075 1 140 . 1 1 21 21 MET HB2 H 1 2.13 0.02 . 2 . . . . 21 MET HB2 . 15075 1 141 . 1 1 21 21 MET HG2 H 1 2.63 0.02 . 2 . . . . 21 MET HG2 . 15075 1 142 . 1 1 21 21 MET HG3 H 1 2.55 0.02 . 2 . . . . 21 MET HG3 . 15075 1 143 . 1 1 21 21 MET HE1 H 1 2.04 0.02 . 1 . . . . 21 MET HE . 15075 1 144 . 1 1 21 21 MET HE2 H 1 2.04 0.02 . 1 . . . . 21 MET HE . 15075 1 145 . 1 1 21 21 MET HE3 H 1 2.04 0.02 . 1 . . . . 21 MET HE . 15075 1 146 . 1 1 21 21 MET N N 15 120.30 0.5 . 1 . . . . 21 MET N . 15075 1 147 . 1 1 22 22 SER H H 1 8.25 0.02 . 1 . . . . 22 SER H . 15075 1 148 . 1 1 22 22 SER HA H 1 4.38 0.02 . 1 . . . . 22 SER HA . 15075 1 149 . 1 1 22 22 SER HB2 H 1 3.90 0.02 . 1 . . . . 22 SER HB2 . 15075 1 150 . 1 1 22 22 SER N N 15 116.60 0.5 . 1 . . . . 22 SER N . 15075 1 151 . 1 1 23 23 ILE H H 1 7.89 0.02 . 1 . . . . 23 ILE H . 15075 1 152 . 1 1 23 23 ILE HA H 1 4.14 0.02 . 1 . . . . 23 ILE HA . 15075 1 153 . 1 1 23 23 ILE HB H 1 1.87 0.02 . 1 . . . . 23 ILE HB . 15075 1 154 . 1 1 23 23 ILE HG12 H 1 1.40 0.02 . 2 . . . . 23 ILE HG12 . 15075 1 155 . 1 1 23 23 ILE HG13 H 1 1.14 0.02 . 2 . . . . 23 ILE HG13 . 15075 1 156 . 1 1 23 23 ILE HG21 H 1 0.85 0.02 . 1 . . . . 23 ILE HG2 . 15075 1 157 . 1 1 23 23 ILE HG22 H 1 0.85 0.02 . 1 . . . . 23 ILE HG2 . 15075 1 158 . 1 1 23 23 ILE HG23 H 1 0.85 0.02 . 1 . . . . 23 ILE HG2 . 15075 1 159 . 1 1 23 23 ILE N N 15 121.80 0.5 . 1 . . . . 23 ILE N . 15075 1 160 . 1 1 24 24 ARG H H 1 8.30 0.02 . 1 . . . . 24 ARG H . 15075 1 161 . 1 1 24 24 ARG HA H 1 4.29 0.02 . 1 . . . . 24 ARG HA . 15075 1 162 . 1 1 24 24 ARG HB2 H 1 1.85 0.02 . 2 . . . . 24 ARG HB2 . 15075 1 163 . 1 1 24 24 ARG HB3 H 1 1.78 0.02 . 2 . . . . 24 ARG HB3 . 15075 1 164 . 1 1 24 24 ARG HG2 H 1 1.67 0.02 . 2 . . . . 24 ARG HG2 . 15075 1 165 . 1 1 24 24 ARG HG3 H 1 1.59 0.02 . 2 . . . . 24 ARG HG3 . 15075 1 166 . 1 1 24 24 ARG HD2 H 1 3.02 0.02 . 2 . . . . 24 ARG HD2 . 15075 1 167 . 1 1 24 24 ARG HE H 1 7.22 0.02 . 1 . . . . 24 ARG HE . 15075 1 168 . 1 1 24 24 ARG N N 15 125.00 0.5 . 1 . . . . 24 ARG N . 15075 1 169 . 1 1 25 25 ARG H H 1 8.45 0.02 . 1 . . . . 25 ARG H . 15075 1 170 . 1 1 25 25 ARG HA H 1 4.34 0.02 . 1 . . . . 25 ARG HA . 15075 1 171 . 1 1 25 25 ARG HB2 H 1 1.85 0.02 . 2 . . . . 25 ARG HB2 . 15075 1 172 . 1 1 25 25 ARG HB3 H 1 1.77 0.02 . 2 . . . . 25 ARG HB3 . 15075 1 173 . 1 1 25 25 ARG HG2 H 1 1.65 0.02 . 2 . . . . 25 ARG HG2 . 15075 1 174 . 1 1 25 25 ARG HG3 H 1 1.64 0.02 . 2 . . . . 25 ARG HG3 . 15075 1 175 . 1 1 25 25 ARG HD2 H 1 3.18 0.02 . 2 . . . . 25 ARG HD2 . 15075 1 176 . 1 1 25 25 ARG HE H 1 7.22 0.02 . 1 . . . . 25 ARG HE . 15075 1 177 . 1 1 25 25 ARG N N 15 123.10 0.5 . 1 . . . . 25 ARG N . 15075 1 178 . 1 1 26 26 SER H H 1 8.44 0.02 . 1 . . . . 26 SER H . 15075 1 179 . 1 1 26 26 SER HA H 1 4.43 0.02 . 1 . . . . 26 SER HA . 15075 1 180 . 1 1 26 26 SER HB2 H 1 3.88 0.02 . 1 . . . . 26 SER HB2 . 15075 1 181 . 1 1 26 26 SER N N 15 117.30 0.5 . 1 . . . . 26 SER N . 15075 1 182 . 1 1 27 27 MET H H 1 8.46 0.02 . 1 . . . . 27 MET H . 15075 1 183 . 1 1 27 27 MET HA H 1 4.53 0.02 . 1 . . . . 27 MET HA . 15075 1 184 . 1 1 27 27 MET HB2 H 1 2.15 0.02 . 2 . . . . 27 MET HB2 . 15075 1 185 . 1 1 27 27 MET HG2 H 1 2.64 0.02 . 2 . . . . 27 MET HG2 . 15075 1 186 . 1 1 27 27 MET HG3 H 1 2.55 0.02 . 2 . . . . 27 MET HG3 . 15075 1 187 . 1 1 27 27 MET HE1 H 1 1.99 0.02 . 1 . . . . 27 MET HE . 15075 1 188 . 1 1 27 27 MET HE2 H 1 1.99 0.02 . 1 . . . . 27 MET HE . 15075 1 189 . 1 1 27 27 MET HE3 H 1 1.99 0.02 . 1 . . . . 27 MET HE . 15075 1 190 . 1 1 27 27 MET N N 15 122.90 0.5 . 1 . . . . 27 MET N . 15075 1 191 . 1 1 28 28 ALA H H 1 8.18 0.02 . 1 . . . . 28 ALA H . 15075 1 192 . 1 1 28 28 ALA HA H 1 4.19 0.02 . 1 . . . . 28 ALA HA . 15075 1 193 . 1 1 28 28 ALA HB1 H 1 1.37 0.02 . 1 . . . . 28 ALA HB . 15075 1 194 . 1 1 28 28 ALA HB2 H 1 1.37 0.02 . 1 . . . . 28 ALA HB . 15075 1 195 . 1 1 28 28 ALA HB3 H 1 1.37 0.02 . 1 . . . . 28 ALA HB . 15075 1 196 . 1 1 28 28 ALA N N 15 129.10 0.5 . 1 . . . . 28 ALA N . 15075 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 15075 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _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 4 '2D DQF-COSY' . . . 15075 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 1 $TOPSPIN . . 15075 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 2 2 SER H H 1 . . 1 1 2 2 SER HA H 1 . 6.6 . . . . . . 3 CYS H . 2 SER HA . 15075 1 2 3JHNHA . 1 1 3 3 MET H H 1 . . 1 1 3 3 MET HA H 1 . 6.6 . . . . . . 5 THR H . 3 MET HA . 15075 1 3 3JHNHA . 1 1 4 4 ILE H H 1 . . 1 1 4 4 ILE HA H 1 . 6.8 . . . . . . 8 CYS H . 4 ILE HA . 15075 1 4 3JHNHA . 1 1 6 6 ASN H H 1 . . 1 1 6 6 ASN HA H 1 . 6.8 . . . . . . 9 ALA H . 6 ASN HA . 15075 1 5 3JHNHA . 1 1 7 7 GLU H H 1 . . 1 1 7 7 GLU HA H 1 . 6.7 . . . . . . 10 VAL H . 7 GLU HA . 15075 1 6 3JHNHA . 1 1 9 9 LYS H H 1 . . 1 1 9 9 LYS HA H 1 . 6.0 . . . . . . 11 LEU H . 9 LYS HA . 15075 1 7 3JHNHA . 1 1 13 13 THR H H 1 . . 1 1 13 13 THR HA H 1 . 7.3 . . . . . . 12 TYR H . 13 THR HA . 15075 1 8 3JHNHA . 1 1 14 14 PHE H H 1 . . 1 1 14 14 PHE HA H 1 . 6.7 . . . . . . 13 CYS H . 14 PHE HA . 15075 1 9 3JHNHA . 1 1 15 15 ILE H H 1 . . 1 1 15 15 ILE HA H 1 . 6.6 . . . . . . 3 CYS H . 15 ILE HA . 15075 1 10 3JHNHA . 1 1 22 22 SER H H 1 . . 1 1 22 22 SER HA H 1 . 5.9 . . . . . . 5 THR H . 22 SER HA . 15075 1 11 3JHNHA . 1 1 23 23 ILE H H 1 . . 1 1 23 23 ILE HA H 1 . 6.5 . . . . . . 8 CYS H . 23 ILE HA . 15075 1 stop_ save_