data_5672 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5672 _Entry.Title ; Automatic assignment of NOESY Cross peaks and determination of the protein structure of a new world scorpion neurotoxin Using NOAH/DIAMOD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-01-23 _Entry.Accession_date 2003-01-23 _Entry.Last_release_date 2003-08-07 _Entry.Original_release_date 2003-08-07 _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 Y. Xu . . . 5672 2 M. Jablonsky . J. . 5672 3 P. Jackson . L. . 5672 4 N. Krishna . R. . 5672 5 W. Braun . . . 5672 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5672 coupling_constants 1 5672 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 363 5672 'coupling constants' 24 5672 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 . . 2003-08-07 2003-01-23 original author . 5672 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5672 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21065343 _Citation.DOI . _Citation.PubMed_ID 11133274 _Citation.Full_citation . _Citation.Title ; Automatic Assignment of NOESY Cross Peaks and Determination of the Protein Structure of a New World Scorpion Neurotoxin Using NOAH/DIAMOD ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Magn. Reson.' _Citation.Journal_name_full . _Citation.Journal_volume 148 _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 35 _Citation.Page_last 46 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Xu . . . 5672 1 2 M. Jablonsky . J. . 5672 1 3 P. Jackson . L. . 5672 1 4 W Braun . W . 5672 1 5 N. Krishna . R. . 5672 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Automated peak assignment' 5672 1 DIAMOD 5672 1 FANTOM 5672 1 'NEW WORLD TOXIN' 5672 1 NOAH 5672 1 'SCORPION NEUROTOXIN' 5672 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Neurotoxin_5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Neurotoxin_5 _Assembly.Entry_ID 5672 _Assembly.ID 1 _Assembly.Name 'Neurotoxin 5' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5672 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 'Neurotoxin 5' 1 $Neurotoxin_5 . . . . . . . . . 5672 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . 5672 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 5672 1 3 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 5672 1 4 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 5672 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1NH5 . . . . . . 5672 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Neurotoxin 5' abbreviation 5672 1 'Neurotoxin 5' system 5672 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Neurotoxin_5 _Entity.Sf_category entity _Entity.Sf_framecode Neurotoxin_5 _Entity.Entry_ID 5672 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Neurotoxin 5' _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 ; KDGYPVDSKGCKLSCVANNY CDNQCKMKKASGGMCYAMSC YCEGLPENAKVSDSATNICG ; _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _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 5029 . CsE-v5 . . . . . 100.00 60 98.33 98.33 9.54e-33 . . . . 5672 1 2 no PDB 1I6F . "Nmr Solution Structure Of The Insect-Specific Neurotoxin Variant 5 (Cse-V5) From The Scorpion Centruroides Sculpturatus Ewing" . . . . . 100.00 60 98.33 98.33 9.54e-33 . . . . 5672 1 3 no PDB 1I6G . "Nmr Solution Structure Of The Insect-Specific Neurotoxin Variant 5 (Cse-V5) From The Scorpion Centruroides Sculpturatus Ewing" . . . . . 100.00 60 98.33 98.33 9.54e-33 . . . . 5672 1 4 no PDB 1NH5 . "Automatic Assignment Of Nmr Data And Determination Of The Protein Structure Of A New World Scorpion Neurotoxin Using Noah/diamo" . . . . . 100.00 60 98.33 98.33 9.54e-33 . . . . 5672 1 5 no PIR C23727 . "neurotoxin V-5 - bark scorpion" . . . . . 98.33 59 98.31 98.31 5.07e-32 . . . . 5672 1 6 no SP P58779 . "RecName: Full=Alpha-like toxin CsEv5; Short=CsE v5; Short=CsE-v5 [Centruroides sculpturatus]" . . . . . 98.33 59 98.31 98.31 5.07e-32 . . . . 5672 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Neurotoxin 5' abbreviation 5672 1 'Neurotoxin 5' common 5672 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 . LYS . 5672 1 2 . ASP . 5672 1 3 . GLY . 5672 1 4 . TYR . 5672 1 5 . PRO . 5672 1 6 . VAL . 5672 1 7 . ASP . 5672 1 8 . SER . 5672 1 9 . LYS . 5672 1 10 . GLY . 5672 1 11 . CYS . 5672 1 12 . LYS . 5672 1 13 . LEU . 5672 1 14 . SER . 5672 1 15 . CYS . 5672 1 16 . VAL . 5672 1 17 . ALA . 5672 1 18 . ASN . 5672 1 19 . ASN . 5672 1 20 . TYR . 5672 1 21 . CYS . 5672 1 22 . ASP . 5672 1 23 . ASN . 5672 1 24 . GLN . 5672 1 25 . CYS . 5672 1 26 . LYS . 5672 1 27 . MET . 5672 1 28 . LYS . 5672 1 29 . LYS . 5672 1 30 . ALA . 5672 1 31 . SER . 5672 1 32 . GLY . 5672 1 33 . GLY . 5672 1 34 . MET . 5672 1 35 . CYS . 5672 1 36 . TYR . 5672 1 37 . ALA . 5672 1 38 . MET . 5672 1 39 . SER . 5672 1 40 . CYS . 5672 1 41 . TYR . 5672 1 42 . CYS . 5672 1 43 . GLU . 5672 1 44 . GLY . 5672 1 45 . LEU . 5672 1 46 . PRO . 5672 1 47 . GLU . 5672 1 48 . ASN . 5672 1 49 . ALA . 5672 1 50 . LYS . 5672 1 51 . VAL . 5672 1 52 . SER . 5672 1 53 . ASP . 5672 1 54 . SER . 5672 1 55 . ALA . 5672 1 56 . THR . 5672 1 57 . ASN . 5672 1 58 . ILE . 5672 1 59 . CYS . 5672 1 60 . GLY . 5672 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 . LYS 1 1 5672 1 . ASP 2 2 5672 1 . GLY 3 3 5672 1 . TYR 4 4 5672 1 . PRO 5 5 5672 1 . VAL 6 6 5672 1 . ASP 7 7 5672 1 . SER 8 8 5672 1 . LYS 9 9 5672 1 . GLY 10 10 5672 1 . CYS 11 11 5672 1 . LYS 12 12 5672 1 . LEU 13 13 5672 1 . SER 14 14 5672 1 . CYS 15 15 5672 1 . VAL 16 16 5672 1 . ALA 17 17 5672 1 . ASN 18 18 5672 1 . ASN 19 19 5672 1 . TYR 20 20 5672 1 . CYS 21 21 5672 1 . ASP 22 22 5672 1 . ASN 23 23 5672 1 . GLN 24 24 5672 1 . CYS 25 25 5672 1 . LYS 26 26 5672 1 . MET 27 27 5672 1 . LYS 28 28 5672 1 . LYS 29 29 5672 1 . ALA 30 30 5672 1 . SER 31 31 5672 1 . GLY 32 32 5672 1 . GLY 33 33 5672 1 . MET 34 34 5672 1 . CYS 35 35 5672 1 . TYR 36 36 5672 1 . ALA 37 37 5672 1 . MET 38 38 5672 1 . SER 39 39 5672 1 . CYS 40 40 5672 1 . TYR 41 41 5672 1 . CYS 42 42 5672 1 . GLU 43 43 5672 1 . GLY 44 44 5672 1 . LEU 45 45 5672 1 . PRO 46 46 5672 1 . GLU 47 47 5672 1 . ASN 48 48 5672 1 . ALA 49 49 5672 1 . LYS 50 50 5672 1 . VAL 51 51 5672 1 . SER 52 52 5672 1 . ASP 53 53 5672 1 . SER 54 54 5672 1 . ALA 55 55 5672 1 . THR 56 56 5672 1 . ASN 57 57 5672 1 . ILE 58 58 5672 1 . CYS 59 59 5672 1 . GLY 60 60 5672 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 5672 _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 $Neurotoxin_5 . 218467 organism . 'Centruroides sculpturatus' 'bark scorpion' . . Eukaryota Metazoa Centruroides sculpturatus . . . . . . . . . . . . . . . . . . . . . 5672 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 5672 _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 $Neurotoxin_5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5672 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5672 _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 'Neurotoxin 5' . . . 1 $Neurotoxin_5 . . . . . mM . . . . 5672 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5672 _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' 1 . mM 5672 1 pH 4.00 . na 5672 1 temperature 313.00 . K 5672 1 stop_ save_ ############################ # Computer software used # ############################ save_NOAH _Software.Sf_category software _Software.Sf_framecode NOAH _Software.Entry_ID 5672 _Software.ID 1 _Software.Name NOAH _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5672 1 stop_ save_ save_DIAMOD _Software.Sf_category software _Software.Sf_framecode DIAMOD _Software.Entry_ID 5672 _Software.ID 2 _Software.Name DIAMOD _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5672 2 stop_ save_ save_FANTOM _Software.Sf_category software _Software.Sf_framecode FANTOM _Software.Entry_ID 5672 _Software.ID 3 _Software.Name FANTOM _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5672 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5672 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AM _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5672 _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 NMR_spectrometer BRUKER AM . 600 . . . 5672 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 5672 _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 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5672 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5672 1 3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5672 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5672 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5672 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5672 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5672 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5672 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5672 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 NOESY 1 $sample_1 . 5672 1 2 DQF-COSY 1 $sample_1 . 5672 1 3 TOCSY 1 $sample_1 . 5672 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 LYS HA H 1 4.080 . . . . . . . . . . . 5672 1 2 . 1 1 1 1 LYS HB2 H 1 1.780 . . . . . . . . . . . 5672 1 3 . 1 1 1 1 LYS HB3 H 1 1.900 . . . . . . . . . . . 5672 1 4 . 1 1 1 1 LYS HG2 H 1 1.070 . . . . . . . . . . . 5672 1 5 . 1 1 1 1 LYS HG3 H 1 1.090 . . . . . . . . . . . 5672 1 6 . 1 1 1 1 LYS HD2 H 1 1.690 . . . . . . . . . . . 5672 1 7 . 1 1 1 1 LYS HD3 H 1 1.710 . . . . . . . . . . . 5672 1 8 . 1 1 1 1 LYS HE2 H 1 2.770 . . . . . . . . . . . 5672 1 9 . 1 1 1 1 LYS HE3 H 1 3.040 . . . . . . . . . . . 5672 1 10 . 1 1 2 2 ASP H H 1 9.020 . . . . . . . . . . . 5672 1 11 . 1 1 2 2 ASP HA H 1 5.425 . . . . . . . . . . . 5672 1 12 . 1 1 2 2 ASP HB2 H 1 2.660 . . . . . . . . . . . 5672 1 13 . 1 1 2 2 ASP HB3 H 1 2.845 . . . . . . . . . . . 5672 1 14 . 1 1 3 3 GLY H H 1 7.905 . . . . . . . . . . . 5672 1 15 . 1 1 3 3 GLY HA2 H 1 3.487 . . . . . . . . . . . 5672 1 16 . 1 1 3 3 GLY HA3 H 1 3.985 . . . . . . . . . . . 5672 1 17 . 1 1 4 4 TYR H H 1 8.945 . . . . . . . . . . . 5672 1 18 . 1 1 4 4 TYR HA H 1 5.440 . . . . . . . . . . . 5672 1 19 . 1 1 4 4 TYR HB2 H 1 3.210 . . . . . . . . . . . 5672 1 20 . 1 1 4 4 TYR HB3 H 1 3.070 . . . . . . . . . . . 5672 1 21 . 1 1 4 4 TYR HD1 H 1 7.090 . . . . . . . . . . . 5672 1 22 . 1 1 4 4 TYR HE1 H 1 7.430 . . . . . . . . . . . 5672 1 23 . 1 1 5 5 PRO HA H 1 4.860 . . . . . . . . . . . 5672 1 24 . 1 1 5 5 PRO HB2 H 1 1.980 . . . . . . . . . . . 5672 1 25 . 1 1 5 5 PRO HB3 H 1 2.090 . . . . . . . . . . . 5672 1 26 . 1 1 5 5 PRO HG2 H 1 1.840 . . . . . . . . . . . 5672 1 27 . 1 1 5 5 PRO HD2 H 1 3.750 . . . . . . . . . . . 5672 1 28 . 1 1 5 5 PRO HD3 H 1 4.530 . . . . . . . . . . . 5672 1 29 . 1 1 6 6 VAL H H 1 7.250 . . . . . . . . . . . 5672 1 30 . 1 1 6 6 VAL HA H 1 5.095 . . . . . . . . . . . 5672 1 31 . 1 1 6 6 VAL HB H 1 1.710 . . . . . . . . . . . 5672 1 32 . 1 1 6 6 VAL HG11 H 1 0.650 . . . . . . . . . . . 5672 1 33 . 1 1 6 6 VAL HG12 H 1 0.650 . . . . . . . . . . . 5672 1 34 . 1 1 6 6 VAL HG13 H 1 0.650 . . . . . . . . . . . 5672 1 35 . 1 1 6 6 VAL HG21 H 1 0.690 . . . . . . . . . . . 5672 1 36 . 1 1 6 6 VAL HG22 H 1 0.690 . . . . . . . . . . . 5672 1 37 . 1 1 6 6 VAL HG23 H 1 0.690 . . . . . . . . . . . 5672 1 38 . 1 1 7 7 ASP H H 1 8.542 . . . . . . . . . . . 5672 1 39 . 1 1 7 7 ASP HA H 1 4.670 . . . . . . . . . . . 5672 1 40 . 1 1 7 7 ASP HB2 H 1 3.350 . . . . . . . . . . . 5672 1 41 . 1 1 7 7 ASP HB3 H 1 2.680 . . . . . . . . . . . 5672 1 42 . 1 1 8 8 SER H H 1 8.405 . . . . . . . . . . . 5672 1 43 . 1 1 8 8 SER HA H 1 4.190 . . . . . . . . . . . 5672 1 44 . 1 1 8 8 SER HB2 H 1 3.980 . . . . . . . . . . . 5672 1 45 . 1 1 8 8 SER HB3 H 1 4.040 . . . . . . . . . . . 5672 1 46 . 1 1 9 9 LYS H H 1 8.145 . . . . . . . . . . . 5672 1 47 . 1 1 9 9 LYS HA H 1 4.480 . . . . . . . . . . . 5672 1 48 . 1 1 9 9 LYS HB2 H 1 1.950 . . . . . . . . . . . 5672 1 49 . 1 1 9 9 LYS HB3 H 1 2.010 . . . . . . . . . . . 5672 1 50 . 1 1 9 9 LYS HG2 H 1 1.380 . . . . . . . . . . . 5672 1 51 . 1 1 9 9 LYS HG3 H 1 1.450 . . . . . . . . . . . 5672 1 52 . 1 1 9 9 LYS HD2 H 1 1.670 . . . . . . . . . . . 5672 1 53 . 1 1 9 9 LYS HE2 H 1 2.970 . . . . . . . . . . . 5672 1 54 . 1 1 9 9 LYS HZ1 H 1 7.480 . . . . . . . . . . . 5672 1 55 . 1 1 9 9 LYS HZ2 H 1 7.480 . . . . . . . . . . . 5672 1 56 . 1 1 9 9 LYS HZ3 H 1 7.480 . . . . . . . . . . . 5672 1 57 . 1 1 10 10 GLY H H 1 8.063 . . . . . . . . . . . 5672 1 58 . 1 1 10 10 GLY HA2 H 1 4.280 . . . . . . . . . . . 5672 1 59 . 1 1 10 10 GLY HA3 H 1 3.450 . . . . . . . . . . . 5672 1 60 . 1 1 11 11 CYS H H 1 8.620 . . . . . . . . . . . 5672 1 61 . 1 1 11 11 CYS HA H 1 4.870 . . . . . . . . . . . 5672 1 62 . 1 1 11 11 CYS HB2 H 1 3.380 . . . . . . . . . . . 5672 1 63 . 1 1 11 11 CYS HB3 H 1 3.250 . . . . . . . . . . . 5672 1 64 . 1 1 12 12 LYS H H 1 8.440 . . . . . . . . . . . 5672 1 65 . 1 1 12 12 LYS HA H 1 4.643 . . . . . . . . . . . 5672 1 66 . 1 1 12 12 LYS HB2 H 1 1.630 . . . . . . . . . . . 5672 1 67 . 1 1 12 12 LYS HB3 H 1 2.190 . . . . . . . . . . . 5672 1 68 . 1 1 12 12 LYS HG2 H 1 1.630 . . . . . . . . . . . 5672 1 69 . 1 1 12 12 LYS HD2 H 1 1.380 . . . . . . . . . . . 5672 1 70 . 1 1 12 12 LYS HD3 H 1 1.400 . . . . . . . . . . . 5672 1 71 . 1 1 12 12 LYS HE2 H 1 3.070 . . . . . . . . . . . 5672 1 72 . 1 1 12 12 LYS HE3 H 1 3.220 . . . . . . . . . . . 5672 1 73 . 1 1 12 12 LYS HZ1 H 1 7.000 . . . . . . . . . . . 5672 1 74 . 1 1 12 12 LYS HZ2 H 1 7.000 . . . . . . . . . . . 5672 1 75 . 1 1 12 12 LYS HZ3 H 1 7.000 . . . . . . . . . . . 5672 1 76 . 1 1 13 13 LEU H H 1 9.360 . . . . . . . . . . . 5672 1 77 . 1 1 13 13 LEU HA H 1 4.505 . . . . . . . . . . . 5672 1 78 . 1 1 13 13 LEU HB2 H 1 1.700 . . . . . . . . . . . 5672 1 79 . 1 1 13 13 LEU HB3 H 1 1.840 . . . . . . . . . . . 5672 1 80 . 1 1 13 13 LEU HG H 1 1.840 . . . . . . . . . . . 5672 1 81 . 1 1 13 13 LEU HD11 H 1 0.830 . . . . . . . . . . . 5672 1 82 . 1 1 13 13 LEU HD12 H 1 0.830 . . . . . . . . . . . 5672 1 83 . 1 1 13 13 LEU HD13 H 1 0.830 . . . . . . . . . . . 5672 1 84 . 1 1 13 13 LEU HD21 H 1 0.860 . . . . . . . . . . . 5672 1 85 . 1 1 13 13 LEU HD22 H 1 0.860 . . . . . . . . . . . 5672 1 86 . 1 1 13 13 LEU HD23 H 1 0.860 . . . . . . . . . . . 5672 1 87 . 1 1 14 14 SER H H 1 8.280 . . . . . . . . . . . 5672 1 88 . 1 1 14 14 SER HA H 1 5.000 . . . . . . . . . . . 5672 1 89 . 1 1 14 14 SER HB2 H 1 3.890 . . . . . . . . . . . 5672 1 90 . 1 1 14 14 SER HB3 H 1 3.930 . . . . . . . . . . . 5672 1 91 . 1 1 15 15 CYS H H 1 8.143 . . . . . . . . . . . 5672 1 92 . 1 1 15 15 CYS HA H 1 4.745 . . . . . . . . . . . 5672 1 93 . 1 1 15 15 CYS HB2 H 1 3.200 . . . . . . . . . . . 5672 1 94 . 1 1 15 15 CYS HB3 H 1 3.250 . . . . . . . . . . . 5672 1 95 . 1 1 16 16 VAL H H 1 8.865 . . . . . . . . . . . 5672 1 96 . 1 1 16 16 VAL HA H 1 4.465 . . . . . . . . . . . 5672 1 97 . 1 1 16 16 VAL HB H 1 2.240 . . . . . . . . . . . 5672 1 98 . 1 1 16 16 VAL HG11 H 1 0.885 . . . . . . . . . . . 5672 1 99 . 1 1 16 16 VAL HG12 H 1 0.885 . . . . . . . . . . . 5672 1 100 . 1 1 16 16 VAL HG13 H 1 0.885 . . . . . . . . . . . 5672 1 101 . 1 1 16 16 VAL HG21 H 1 0.780 . . . . . . . . . . . 5672 1 102 . 1 1 16 16 VAL HG22 H 1 0.780 . . . . . . . . . . . 5672 1 103 . 1 1 16 16 VAL HG23 H 1 0.780 . . . . . . . . . . . 5672 1 104 . 1 1 17 17 ALA H H 1 7.700 . . . . . . . . . . . 5672 1 105 . 1 1 17 17 ALA HA H 1 4.930 . . . . . . . . . . . 5672 1 106 . 1 1 17 17 ALA HB1 H 1 1.561 . . . . . . . . . . . 5672 1 107 . 1 1 17 17 ALA HB2 H 1 1.561 . . . . . . . . . . . 5672 1 108 . 1 1 17 17 ALA HB3 H 1 1.561 . . . . . . . . . . . 5672 1 109 . 1 1 18 18 ASN H H 1 9.080 . . . . . . . . . . . 5672 1 110 . 1 1 18 18 ASN HA H 1 4.350 . . . . . . . . . . . 5672 1 111 . 1 1 18 18 ASN HB2 H 1 2.950 . . . . . . . . . . . 5672 1 112 . 1 1 18 18 ASN HB3 H 1 3.150 . . . . . . . . . . . 5672 1 113 . 1 1 18 18 ASN HD21 H 1 7.360 . . . . . . . . . . . 5672 1 114 . 1 1 18 18 ASN HD22 H 1 8.040 . . . . . . . . . . . 5672 1 115 . 1 1 19 19 ASN H H 1 9.230 . . . . . . . . . . . 5672 1 116 . 1 1 19 19 ASN HA H 1 4.393 . . . . . . . . . . . 5672 1 117 . 1 1 19 19 ASN HB2 H 1 2.930 . . . . . . . . . . . 5672 1 118 . 1 1 19 19 ASN HB3 H 1 2.980 . . . . . . . . . . . 5672 1 119 . 1 1 19 19 ASN HD21 H 1 6.980 . . . . . . . . . . . 5672 1 120 . 1 1 19 19 ASN HD22 H 1 7.750 . . . . . . . . . . . 5672 1 121 . 1 1 20 20 TYR H H 1 7.310 . . . . . . . . . . . 5672 1 122 . 1 1 20 20 TYR HA H 1 4.390 . . . . . . . . . . . 5672 1 123 . 1 1 20 20 TYR HB2 H 1 3.380 . . . . . . . . . . . 5672 1 124 . 1 1 20 20 TYR HB3 H 1 3.160 . . . . . . . . . . . 5672 1 125 . 1 1 20 20 TYR HD1 H 1 7.150 . . . . . . . . . . . 5672 1 126 . 1 1 20 20 TYR HE1 H 1 6.860 . . . . . . . . . . . 5672 1 127 . 1 1 21 21 CYS H H 1 7.040 . . . . . . . . . . . 5672 1 128 . 1 1 21 21 CYS HA H 1 4.200 . . . . . . . . . . . 5672 1 129 . 1 1 21 21 CYS HB2 H 1 2.620 . . . . . . . . . . . 5672 1 130 . 1 1 21 21 CYS HB3 H 1 2.430 . . . . . . . . . . . 5672 1 131 . 1 1 22 22 ASP H H 1 8.820 . . . . . . . . . . . 5672 1 132 . 1 1 22 22 ASP HA H 1 4.050 . . . . . . . . . . . 5672 1 133 . 1 1 22 22 ASP HB2 H 1 2.780 . . . . . . . . . . . 5672 1 134 . 1 1 22 22 ASP HB3 H 1 2.680 . . . . . . . . . . . 5672 1 135 . 1 1 23 23 ASN H H 1 7.650 . . . . . . . . . . . 5672 1 136 . 1 1 23 23 ASN HA H 1 4.350 . . . . . . . . . . . 5672 1 137 . 1 1 23 23 ASN HB2 H 1 2.720 . . . . . . . . . . . 5672 1 138 . 1 1 23 23 ASN HB3 H 1 2.900 . . . . . . . . . . . 5672 1 139 . 1 1 23 23 ASN HD21 H 1 6.970 . . . . . . . . . . . 5672 1 140 . 1 1 23 23 ASN HD22 H 1 7.710 . . . . . . . . . . . 5672 1 141 . 1 1 24 24 GLN H H 1 8.240 . . . . . . . . . . . 5672 1 142 . 1 1 24 24 GLN HA H 1 3.755 . . . . . . . . . . . 5672 1 143 . 1 1 24 24 GLN HB2 H 1 1.560 . . . . . . . . . . . 5672 1 144 . 1 1 24 24 GLN HB3 H 1 1.620 . . . . . . . . . . . 5672 1 145 . 1 1 24 24 GLN HG2 H 1 1.770 . . . . . . . . . . . 5672 1 146 . 1 1 24 24 GLN HG3 H 1 1.890 . . . . . . . . . . . 5672 1 147 . 1 1 25 25 CYS H H 1 8.870 . . . . . . . . . . . 5672 1 148 . 1 1 25 25 CYS HA H 1 4.080 . . . . . . . . . . . 5672 1 149 . 1 1 25 25 CYS HB2 H 1 2.680 . . . . . . . . . . . 5672 1 150 . 1 1 25 25 CYS HB3 H 1 2.560 . . . . . . . . . . . 5672 1 151 . 1 1 26 26 LYS H H 1 8.129 . . . . . . . . . . . 5672 1 152 . 1 1 26 26 LYS HA H 1 4.270 . . . . . . . . . . . 5672 1 153 . 1 1 26 26 LYS HB2 H 1 1.830 . . . . . . . . . . . 5672 1 154 . 1 1 26 26 LYS HB3 H 1 1.860 . . . . . . . . . . . 5672 1 155 . 1 1 26 26 LYS HG2 H 1 1.290 . . . . . . . . . . . 5672 1 156 . 1 1 26 26 LYS HG3 H 1 1.400 . . . . . . . . . . . 5672 1 157 . 1 1 26 26 LYS HD2 H 1 1.540 . . . . . . . . . . . 5672 1 158 . 1 1 26 26 LYS HD3 H 1 1.620 . . . . . . . . . . . 5672 1 159 . 1 1 26 26 LYS HE2 H 1 2.990 . . . . . . . . . . . 5672 1 160 . 1 1 27 27 MET H H 1 7.965 . . . . . . . . . . . 5672 1 161 . 1 1 27 27 MET HA H 1 4.240 . . . . . . . . . . . 5672 1 162 . 1 1 27 27 MET HB2 H 1 2.180 . . . . . . . . . . . 5672 1 163 . 1 1 27 27 MET HB3 H 1 2.250 . . . . . . . . . . . 5672 1 164 . 1 1 27 27 MET HG2 H 1 2.560 . . . . . . . . . . . 5672 1 165 . 1 1 27 27 MET HG3 H 1 2.710 . . . . . . . . . . . 5672 1 166 . 1 1 27 27 MET HE1 H 1 2.030 . . . . . . . . . . . 5672 1 167 . 1 1 27 27 MET HE2 H 1 2.030 . . . . . . . . . . . 5672 1 168 . 1 1 27 27 MET HE3 H 1 2.030 . . . . . . . . . . . 5672 1 169 . 1 1 28 28 LYS H H 1 7.220 . . . . . . . . . . . 5672 1 170 . 1 1 28 28 LYS HA H 1 4.290 . . . . . . . . . . . 5672 1 171 . 1 1 28 28 LYS HB2 H 1 1.770 . . . . . . . . . . . 5672 1 172 . 1 1 28 28 LYS HB3 H 1 2.180 . . . . . . . . . . . 5672 1 173 . 1 1 28 28 LYS HG2 H 1 1.410 . . . . . . . . . . . 5672 1 174 . 1 1 28 28 LYS HG3 H 1 1.530 . . . . . . . . . . . 5672 1 175 . 1 1 28 28 LYS HD2 H 1 1.720 . . . . . . . . . . . 5672 1 176 . 1 1 28 28 LYS HD3 H 1 1.780 . . . . . . . . . . . 5672 1 177 . 1 1 28 28 LYS HE2 H 1 2.930 . . . . . . . . . . . 5672 1 178 . 1 1 28 28 LYS HZ1 H 1 7.180 . . . . . . . . . . . 5672 1 179 . 1 1 28 28 LYS HZ2 H 1 7.180 . . . . . . . . . . . 5672 1 180 . 1 1 28 28 LYS HZ3 H 1 7.180 . . . . . . . . . . . 5672 1 181 . 1 1 29 29 LYS H H 1 7.710 . . . . . . . . . . . 5672 1 182 . 1 1 29 29 LYS HA H 1 3.875 . . . . . . . . . . . 5672 1 183 . 1 1 29 29 LYS HB2 H 1 2.080 . . . . . . . . . . . 5672 1 184 . 1 1 29 29 LYS HB3 H 1 2.270 . . . . . . . . . . . 5672 1 185 . 1 1 29 29 LYS HG2 H 1 1.330 . . . . . . . . . . . 5672 1 186 . 1 1 29 29 LYS HG3 H 1 1.420 . . . . . . . . . . . 5672 1 187 . 1 1 29 29 LYS HD2 H 1 1.680 . . . . . . . . . . . 5672 1 188 . 1 1 29 29 LYS HD3 H 1 1.700 . . . . . . . . . . . 5672 1 189 . 1 1 29 29 LYS HE2 H 1 3.030 . . . . . . . . . . . 5672 1 190 . 1 1 30 30 ALA H H 1 7.825 . . . . . . . . . . . 5672 1 191 . 1 1 30 30 ALA HA H 1 4.760 . . . . . . . . . . . 5672 1 192 . 1 1 30 30 ALA HB1 H 1 1.270 . . . . . . . . . . . 5672 1 193 . 1 1 30 30 ALA HB2 H 1 1.270 . . . . . . . . . . . 5672 1 194 . 1 1 30 30 ALA HB3 H 1 1.270 . . . . . . . . . . . 5672 1 195 . 1 1 31 31 SER H H 1 8.500 . . . . . . . . . . . 5672 1 196 . 1 1 31 31 SER HA H 1 4.360 . . . . . . . . . . . 5672 1 197 . 1 1 31 31 SER HB2 H 1 3.860 . . . . . . . . . . . 5672 1 198 . 1 1 31 31 SER HB3 H 1 3.970 . . . . . . . . . . . 5672 1 199 . 1 1 32 32 GLY H H 1 7.560 . . . . . . . . . . . 5672 1 200 . 1 1 32 32 GLY HA2 H 1 3.970 . . . . . . . . . . . 5672 1 201 . 1 1 32 32 GLY HA3 H 1 4.280 . . . . . . . . . . . 5672 1 202 . 1 1 33 33 GLY H H 1 8.620 . . . . . . . . . . . 5672 1 203 . 1 1 33 33 GLY HA2 H 1 4.620 . . . . . . . . . . . 5672 1 204 . 1 1 33 33 GLY HA3 H 1 4.800 . . . . . . . . . . . 5672 1 205 . 1 1 34 34 MET H H 1 8.950 . . . . . . . . . . . 5672 1 206 . 1 1 34 34 MET HA H 1 4.685 . . . . . . . . . . . 5672 1 207 . 1 1 34 34 MET HB2 H 1 2.440 . . . . . . . . . . . 5672 1 208 . 1 1 34 34 MET HB3 H 1 2.470 . . . . . . . . . . . 5672 1 209 . 1 1 34 34 MET HG2 H 1 2.930 . . . . . . . . . . . 5672 1 210 . 1 1 34 34 MET HG3 H 1 2.960 . . . . . . . . . . . 5672 1 211 . 1 1 34 34 MET HE1 H 1 2.120 . . . . . . . . . . . 5672 1 212 . 1 1 34 34 MET HE2 H 1 2.120 . . . . . . . . . . . 5672 1 213 . 1 1 34 34 MET HE3 H 1 2.120 . . . . . . . . . . . 5672 1 214 . 1 1 35 35 CYS H H 1 9.680 . . . . . . . . . . . 5672 1 215 . 1 1 35 35 CYS HA H 1 5.145 . . . . . . . . . . . 5672 1 216 . 1 1 35 35 CYS HB2 H 1 2.950 . . . . . . . . . . . 5672 1 217 . 1 1 35 35 CYS HB3 H 1 2.820 . . . . . . . . . . . 5672 1 218 . 1 1 36 36 TYR H H 1 9.182 . . . . . . . . . . . 5672 1 219 . 1 1 36 36 TYR HA H 1 5.165 . . . . . . . . . . . 5672 1 220 . 1 1 36 36 TYR HB2 H 1 3.180 . . . . . . . . . . . 5672 1 221 . 1 1 36 36 TYR HB3 H 1 2.900 . . . . . . . . . . . 5672 1 222 . 1 1 36 36 TYR HD1 H 1 7.000 . . . . . . . . . . . 5672 1 223 . 1 1 36 36 TYR HE1 H 1 6.540 . . . . . . . . . . . 5672 1 224 . 1 1 37 37 ALA H H 1 9.110 . . . . . . . . . . . 5672 1 225 . 1 1 37 37 ALA HA H 1 3.935 . . . . . . . . . . . 5672 1 226 . 1 1 37 37 ALA HB1 H 1 1.250 . . . . . . . . . . . 5672 1 227 . 1 1 37 37 ALA HB2 H 1 1.250 . . . . . . . . . . . 5672 1 228 . 1 1 37 37 ALA HB3 H 1 1.250 . . . . . . . . . . . 5672 1 229 . 1 1 38 38 MET H H 1 8.385 . . . . . . . . . . . 5672 1 230 . 1 1 38 38 MET HA H 1 4.090 . . . . . . . . . . . 5672 1 231 . 1 1 38 38 MET HB2 H 1 2.500 . . . . . . . . . . . 5672 1 232 . 1 1 38 38 MET HB3 H 1 2.590 . . . . . . . . . . . 5672 1 233 . 1 1 38 38 MET HE1 H 1 2.030 . . . . . . . . . . . 5672 1 234 . 1 1 38 38 MET HE2 H 1 2.030 . . . . . . . . . . . 5672 1 235 . 1 1 38 38 MET HE3 H 1 2.030 . . . . . . . . . . . 5672 1 236 . 1 1 39 39 SER H H 1 8.087 . . . . . . . . . . . 5672 1 237 . 1 1 39 39 SER HA H 1 5.740 . . . . . . . . . . . 5672 1 238 . 1 1 39 39 SER HB2 H 1 3.770 . . . . . . . . . . . 5672 1 239 . 1 1 39 39 SER HB3 H 1 3.890 . . . . . . . . . . . 5672 1 240 . 1 1 40 40 CYS H H 1 9.060 . . . . . . . . . . . 5672 1 241 . 1 1 40 40 CYS HA H 1 5.420 . . . . . . . . . . . 5672 1 242 . 1 1 40 40 CYS HB2 H 1 2.720 . . . . . . . . . . . 5672 1 243 . 1 1 40 40 CYS HB3 H 1 2.780 . . . . . . . . . . . 5672 1 244 . 1 1 41 41 TYR H H 1 9.410 . . . . . . . . . . . 5672 1 245 . 1 1 41 41 TYR HA H 1 4.240 . . . . . . . . . . . 5672 1 246 . 1 1 41 41 TYR HB2 H 1 2.400 . . . . . . . . . . . 5672 1 247 . 1 1 41 41 TYR HB3 H 1 2.360 . . . . . . . . . . . 5672 1 248 . 1 1 41 41 TYR HD1 H 1 6.090 . . . . . . . . . . . 5672 1 249 . 1 1 41 41 TYR HE1 H 1 5.930 . . . . . . . . . . . 5672 1 250 . 1 1 42 42 CYS H H 1 8.515 . . . . . . . . . . . 5672 1 251 . 1 1 42 42 CYS HA H 1 5.540 . . . . . . . . . . . 5672 1 252 . 1 1 42 42 CYS HB2 H 1 2.280 . . . . . . . . . . . 5672 1 253 . 1 1 42 42 CYS HB3 H 1 2.950 . . . . . . . . . . . 5672 1 254 . 1 1 43 43 GLU H H 1 8.250 . . . . . . . . . . . 5672 1 255 . 1 1 43 43 GLU HA H 1 4.800 . . . . . . . . . . . 5672 1 256 . 1 1 43 43 GLU HB2 H 1 1.800 . . . . . . . . . . . 5672 1 257 . 1 1 43 43 GLU HB3 H 1 1.920 . . . . . . . . . . . 5672 1 258 . 1 1 43 43 GLU HG2 H 1 2.150 . . . . . . . . . . . 5672 1 259 . 1 1 43 43 GLU HG3 H 1 2.420 . . . . . . . . . . . 5672 1 260 . 1 1 44 44 GLY H H 1 8.640 . . . . . . . . . . . 5672 1 261 . 1 1 44 44 GLY HA2 H 1 3.960 . . . . . . . . . . . 5672 1 262 . 1 1 44 44 GLY HA3 H 1 3.990 . . . . . . . . . . . 5672 1 263 . 1 1 45 45 LEU H H 1 8.510 . . . . . . . . . . . 5672 1 264 . 1 1 45 45 LEU HA H 1 4.020 . . . . . . . . . . . 5672 1 265 . 1 1 45 45 LEU HB2 H 1 1.600 . . . . . . . . . . . 5672 1 266 . 1 1 45 45 LEU HB3 H 1 1.280 . . . . . . . . . . . 5672 1 267 . 1 1 45 45 LEU HG H 1 1.280 . . . . . . . . . . . 5672 1 268 . 1 1 45 45 LEU HD11 H 1 0.410 . . . . . . . . . . . 5672 1 269 . 1 1 45 45 LEU HD12 H 1 0.410 . . . . . . . . . . . 5672 1 270 . 1 1 45 45 LEU HD13 H 1 0.410 . . . . . . . . . . . 5672 1 271 . 1 1 45 45 LEU HD21 H 1 0.780 . . . . . . . . . . . 5672 1 272 . 1 1 45 45 LEU HD22 H 1 0.780 . . . . . . . . . . . 5672 1 273 . 1 1 45 45 LEU HD23 H 1 0.780 . . . . . . . . . . . 5672 1 274 . 1 1 46 46 PRO HA H 1 4.490 . . . . . . . . . . . 5672 1 275 . 1 1 46 46 PRO HB2 H 1 2.430 . . . . . . . . . . . 5672 1 276 . 1 1 46 46 PRO HB3 H 1 1.970 . . . . . . . . . . . 5672 1 277 . 1 1 46 46 PRO HG2 H 1 2.080 . . . . . . . . . . . 5672 1 278 . 1 1 46 46 PRO HG3 H 1 2.100 . . . . . . . . . . . 5672 1 279 . 1 1 46 46 PRO HD2 H 1 3.450 . . . . . . . . . . . 5672 1 280 . 1 1 46 46 PRO HD3 H 1 3.670 . . . . . . . . . . . 5672 1 281 . 1 1 47 47 GLU H H 1 8.655 . . . . . . . . . . . 5672 1 282 . 1 1 47 47 GLU HA H 1 3.865 . . . . . . . . . . . 5672 1 283 . 1 1 47 47 GLU HB2 H 1 2.440 . . . . . . . . . . . 5672 1 284 . 1 1 47 47 GLU HB3 H 1 2.420 . . . . . . . . . . . 5672 1 285 . 1 1 47 47 GLU HG2 H 1 2.020 . . . . . . . . . . . 5672 1 286 . 1 1 47 47 GLU HG3 H 1 2.070 . . . . . . . . . . . 5672 1 287 . 1 1 48 48 ASN H H 1 8.026 . . . . . . . . . . . 5672 1 288 . 1 1 48 48 ASN HA H 1 4.640 . . . . . . . . . . . 5672 1 289 . 1 1 48 48 ASN HB2 H 1 3.040 . . . . . . . . . . . 5672 1 290 . 1 1 48 48 ASN HB3 H 1 2.750 . . . . . . . . . . . 5672 1 291 . 1 1 48 48 ASN HD21 H 1 6.780 . . . . . . . . . . . 5672 1 292 . 1 1 48 48 ASN HD22 H 1 7.590 . . . . . . . . . . . 5672 1 293 . 1 1 49 49 ALA H H 1 7.590 . . . . . . . . . . . 5672 1 294 . 1 1 49 49 ALA HA H 1 4.150 . . . . . . . . . . . 5672 1 295 . 1 1 49 49 ALA HB1 H 1 1.320 . . . . . . . . . . . 5672 1 296 . 1 1 49 49 ALA HB2 H 1 1.320 . . . . . . . . . . . 5672 1 297 . 1 1 49 49 ALA HB3 H 1 1.320 . . . . . . . . . . . 5672 1 298 . 1 1 50 50 LYS H H 1 8.560 . . . . . . . . . . . 5672 1 299 . 1 1 50 50 LYS HA H 1 4.410 . . . . . . . . . . . 5672 1 300 . 1 1 50 50 LYS HB2 H 1 1.760 . . . . . . . . . . . 5672 1 301 . 1 1 50 50 LYS HB3 H 1 1.720 . . . . . . . . . . . 5672 1 302 . 1 1 50 50 LYS HG2 H 1 1.470 . . . . . . . . . . . 5672 1 303 . 1 1 50 50 LYS HG3 H 1 1.340 . . . . . . . . . . . 5672 1 304 . 1 1 50 50 LYS HD2 H 1 1.630 . . . . . . . . . . . 5672 1 305 . 1 1 50 50 LYS HE2 H 1 2.970 . . . . . . . . . . . 5672 1 306 . 1 1 50 50 LYS HZ1 H 1 7.580 . . . . . . . . . . . 5672 1 307 . 1 1 50 50 LYS HZ2 H 1 7.580 . . . . . . . . . . . 5672 1 308 . 1 1 50 50 LYS HZ3 H 1 7.580 . . . . . . . . . . . 5672 1 309 . 1 1 51 51 VAL H H 1 8.453 . . . . . . . . . . . 5672 1 310 . 1 1 51 51 VAL HA H 1 5.210 . . . . . . . . . . . 5672 1 311 . 1 1 51 51 VAL HB H 1 2.140 . . . . . . . . . . . 5672 1 312 . 1 1 51 51 VAL HG11 H 1 0.755 . . . . . . . . . . . 5672 1 313 . 1 1 51 51 VAL HG12 H 1 0.755 . . . . . . . . . . . 5672 1 314 . 1 1 51 51 VAL HG13 H 1 0.755 . . . . . . . . . . . 5672 1 315 . 1 1 51 51 VAL HG21 H 1 0.395 . . . . . . . . . . . 5672 1 316 . 1 1 51 51 VAL HG22 H 1 0.395 . . . . . . . . . . . 5672 1 317 . 1 1 51 51 VAL HG23 H 1 0.395 . . . . . . . . . . . 5672 1 318 . 1 1 52 52 SER H H 1 8.738 . . . . . . . . . . . 5672 1 319 . 1 1 52 52 SER HA H 1 4.505 . . . . . . . . . . . 5672 1 320 . 1 1 52 52 SER HB2 H 1 3.910 . . . . . . . . . . . 5672 1 321 . 1 1 52 52 SER HB3 H 1 3.690 . . . . . . . . . . . 5672 1 322 . 1 1 53 53 ASP H H 1 8.680 . . . . . . . . . . . 5672 1 323 . 1 1 53 53 ASP HA H 1 4.960 . . . . . . . . . . . 5672 1 324 . 1 1 53 53 ASP HB2 H 1 2.860 . . . . . . . . . . . 5672 1 325 . 1 1 53 53 ASP HB3 H 1 2.970 . . . . . . . . . . . 5672 1 326 . 1 1 54 54 SER H H 1 8.330 . . . . . . . . . . . 5672 1 327 . 1 1 54 54 SER HA H 1 4.535 . . . . . . . . . . . 5672 1 328 . 1 1 54 54 SER HB2 H 1 3.950 . . . . . . . . . . . 5672 1 329 . 1 1 54 54 SER HB3 H 1 3.820 . . . . . . . . . . . 5672 1 330 . 1 1 55 55 ALA H H 1 8.629 . . . . . . . . . . . 5672 1 331 . 1 1 55 55 ALA HA H 1 4.070 . . . . . . . . . . . 5672 1 332 . 1 1 55 55 ALA HB1 H 1 1.440 . . . . . . . . . . . 5672 1 333 . 1 1 55 55 ALA HB2 H 1 1.440 . . . . . . . . . . . 5672 1 334 . 1 1 55 55 ALA HB3 H 1 1.440 . . . . . . . . . . . 5672 1 335 . 1 1 56 56 THR H H 1 7.866 . . . . . . . . . . . 5672 1 336 . 1 1 56 56 THR HA H 1 4.198 . . . . . . . . . . . 5672 1 337 . 1 1 56 56 THR HB H 1 4.150 . . . . . . . . . . . 5672 1 338 . 1 1 56 56 THR HG21 H 1 1.200 . . . . . . . . . . . 5672 1 339 . 1 1 56 56 THR HG22 H 1 1.200 . . . . . . . . . . . 5672 1 340 . 1 1 56 56 THR HG23 H 1 1.200 . . . . . . . . . . . 5672 1 341 . 1 1 57 57 ASN H H 1 8.610 . . . . . . . . . . . 5672 1 342 . 1 1 57 57 ASN HA H 1 4.860 . . . . . . . . . . . 5672 1 343 . 1 1 57 57 ASN HB2 H 1 2.900 . . . . . . . . . . . 5672 1 344 . 1 1 57 57 ASN HB3 H 1 2.720 . . . . . . . . . . . 5672 1 345 . 1 1 57 57 ASN HD21 H 1 6.980 . . . . . . . . . . . 5672 1 346 . 1 1 57 57 ASN HD22 H 1 7.680 . . . . . . . . . . . 5672 1 347 . 1 1 58 58 ILE H H 1 8.320 . . . . . . . . . . . 5672 1 348 . 1 1 58 58 ILE HA H 1 4.198 . . . . . . . . . . . 5672 1 349 . 1 1 58 58 ILE HB H 1 1.950 . . . . . . . . . . . 5672 1 350 . 1 1 58 58 ILE HG21 H 1 0.930 . . . . . . . . . . . 5672 1 351 . 1 1 58 58 ILE HG22 H 1 0.930 . . . . . . . . . . . 5672 1 352 . 1 1 58 58 ILE HG23 H 1 0.930 . . . . . . . . . . . 5672 1 353 . 1 1 58 58 ILE HG12 H 1 1.480 . . . . . . . . . . . 5672 1 354 . 1 1 58 58 ILE HG13 H 1 1.230 . . . . . . . . . . . 5672 1 355 . 1 1 58 58 ILE HD11 H 1 0.870 . . . . . . . . . . . 5672 1 356 . 1 1 58 58 ILE HD12 H 1 0.870 . . . . . . . . . . . 5672 1 357 . 1 1 58 58 ILE HD13 H 1 0.870 . . . . . . . . . . . 5672 1 358 . 1 1 59 59 CYS H H 1 8.350 . . . . . . . . . . . 5672 1 359 . 1 1 59 59 CYS HA H 1 4.710 . . . . . . . . . . . 5672 1 360 . 1 1 59 59 CYS HB2 H 1 3.750 . . . . . . . . . . . 5672 1 361 . 1 1 60 60 GLY H H 1 8.410 . . . . . . . . . . . 5672 1 362 . 1 1 60 60 GLY HA2 H 1 3.920 . . . . . . . . . . . 5672 1 363 . 1 1 60 60 GLY HA3 H 1 3.970 . . . . . . . . . . . 5672 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 5672 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_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 . . 1 $sample_1 . 5672 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 ASP H . . . . 1 1 2 2 ASP HA . . . 9.7 . . . . . . . . . . . . . . 5672 1 2 3JHNHA . 1 1 4 4 TYR H . . . . 1 1 4 4 TYR HA . . . 8.1 . . . . . . . . . . . . . . 5672 1 3 3JHNHA . 1 1 6 6 VAL H . . . . 1 1 6 6 VAL HA . . . 10.6 . . . . . . . . . . . . . . 5672 1 4 3JHNHA . 1 1 8 8 SER H . . . . 1 1 8 8 SER HA . . . 3.8 . . . . . . . . . . . . . . 5672 1 5 3JHNHA . 1 1 9 9 LYS H . . . . 1 1 9 9 LYS HA . . . 9.5 . . . . . . . . . . . . . . 5672 1 6 3JHNHA . 1 1 11 11 CYS H . . . . 1 1 11 11 CYS HA . . . 8.3 . . . . . . . . . . . . . . 5672 1 7 3JHNHA . 1 1 13 13 LEU H . . . . 1 1 13 13 LEU HA . . . 7.8 . . . . . . . . . . . . . . 5672 1 8 3JHNHA . 1 1 16 16 VAL H . . . . 1 1 16 16 VAL HA . . . 11.2 . . . . . . . . . . . . . . 5672 1 9 3JHNHA . 1 1 18 18 ASN H . . . . 1 1 18 18 ASN HA . . . 4.0 . . . . . . . . . . . . . . 5672 1 10 3JHNHA . 1 1 19 19 ASN H . . . . 1 1 19 19 ASN HA . . . 5.7 . . . . . . . . . . . . . . 5672 1 11 3JHNHA . 1 1 20 20 TYR H . . . . 1 1 20 20 TYR HA . . . 4.4 . . . . . . . . . . . . . . 5672 1 12 3JHNHA . 1 1 25 25 CYS H . . . . 1 1 25 25 CYS HA . . . 6.0 . . . . . . . . . . . . . . 5672 1 13 3JHNHA . 1 1 27 27 MET H . . . . 1 1 27 27 MET HA . . . 5.7 . . . . . . . . . . . . . . 5672 1 14 3JHNHA . 1 1 28 28 LYS H . . . . 1 1 28 28 LYS HA . . . 7.9 . . . . . . . . . . . . . . 5672 1 15 3JHNHA . 1 1 29 29 LYS H . . . . 1 1 29 29 LYS HA . . . 6.3 . . . . . . . . . . . . . . 5672 1 16 3JHNHA . 1 1 37 37 ALA H . . . . 1 1 37 37 ALA HA . . . 5.9 . . . . . . . . . . . . . . 5672 1 17 3JHNHA . 1 1 39 39 SER H . . . . 1 1 39 39 SER HA . . . 7.9 . . . . . . . . . . . . . . 5672 1 18 3JHNHA . 1 1 45 45 LEU H . . . . 1 1 45 45 LEU HA . . . 5.3 . . . . . . . . . . . . . . 5672 1 19 3JHNHA . 1 1 49 49 ALA H . . . . 1 1 49 49 ALA HA . . . 4.7 . . . . . . . . . . . . . . 5672 1 20 3JHNHA . 1 1 50 50 LYS H . . . . 1 1 50 50 LYS HA . . . 6.5 . . . . . . . . . . . . . . 5672 1 21 3JHNHA . 1 1 51 51 VAL H . . . . 1 1 51 51 VAL HA . . . 10.6 . . . . . . . . . . . . . . 5672 1 22 3JHNHA . 1 1 52 52 SER H . . . . 1 1 52 52 SER HA . . . 6.1 . . . . . . . . . . . . . . 5672 1 23 3JHNHA . 1 1 53 53 ASP H . . . . 1 1 53 53 ASP HA . . . 8.3 . . . . . . . . . . . . . . 5672 1 24 3JHNHA . 1 1 58 58 ILE H . . . . 1 1 58 58 ILE HA . . . 7.6 . . . . . . . . . . . . . . 5672 1 stop_ save_