data_17816 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17816 _Entry.Title ; lactococcin 972 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-29 _Entry.Accession_date 2011-07-29 _Entry.Last_release_date 2012-07-30 _Entry.Original_release_date 2012-07-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'lactococcin 972 (Lcn972) is a bacteriocin produced by Lactococcus lactis IPLA 972' _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 David Turner . L. . 17816 2 Pedro Lamosa . . . 17816 3 Beatriz Martinez . . . 17816 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17816 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID bacteriocin . 17816 'lactococcin 972' . 17816 'Lactococcus lactis' . 17816 Lcn972 . 17816 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17816 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 423 17816 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 . . 2012-07-30 2011-07-29 original author . 17816 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LGN 'BMRB Entry Tracking System' 17816 stop_ save_ ############### # Citations # ############### save_origin_citation _Citation.Sf_category citations _Citation.Sf_framecode origin_citation _Citation.Entry_ID 17816 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Lactococcin 972 : a homodimeric lactococcal bacteriocin whose primary target is not the plasma membrane' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Microbiology _Citation.Journal_name_full . _Citation.Journal_volume 142 _Citation.Journal_issue 9 _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 2393 _Citation.Page_last 2398 _Citation.Year 1996 _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 Beatriz Martinez . . . 17816 1 2 Juan Suarez . E. . 17816 1 3 Ana Rodriguez . . . 17816 1 stop_ save_ save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17816 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure and properties of lactococcin 972 from Lactococcus lactis' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 David Turner . L. . 17816 2 2 Pedro Lamosa . . . 17816 2 3 Beatriz Martinez . . . 17816 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17816 _Assembly.ID 1 _Assembly.Name Lcn972 _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 . _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 Lcn972 1 $Lcn972 A . yes native no no . . . 17816 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Lcn972 _Entity.Sf_category entity _Entity.Sf_framecode Lcn972 _Entity.Entry_ID 17816 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Lcn972 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EGTWQHGYGVSSAYSNYHHG SKTHSATVVNNNTGRQGKDT QRAGVWAKATVGRNLTEKAS FYYNFW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7392.028 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LGN . "Lactococcin 972" . . . . . 100.00 66 100.00 100.00 1.10e-38 . . . . 17816 1 2 no EMBL CAA05247 . "lactococcin 972 [Lactococcus lactis subsp. lactis]" . . . . . 100.00 91 100.00 100.00 1.64e-39 . . . . 17816 1 3 no GB AAF64054 . "lactococcin 972 [Lactococcus lactis subsp. lactis]" . . . . . 100.00 91 100.00 100.00 1.64e-39 . . . . 17816 1 4 no REF NP_862432 . "lactococcin 972 [Lactococcus lactis subsp. lactis]" . . . . . 100.00 91 100.00 100.00 1.64e-39 . . . . 17816 1 5 no REF WP_011117133 . "lactococcin 972 [Lactococcus lactis]" . . . . . 100.00 91 100.00 100.00 1.64e-39 . . . . 17816 1 6 no REF YP_009076498 . "lactococcin 972 [Lactococcus lactis subsp. lactis]" . . . . . 100.00 91 100.00 100.00 1.64e-39 . . . . 17816 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 1 GLU . 17816 1 2 2 GLY . 17816 1 3 3 THR . 17816 1 4 4 TRP . 17816 1 5 5 GLN . 17816 1 6 6 HIS . 17816 1 7 7 GLY . 17816 1 8 8 TYR . 17816 1 9 9 GLY . 17816 1 10 10 VAL . 17816 1 11 11 SER . 17816 1 12 12 SER . 17816 1 13 13 ALA . 17816 1 14 14 TYR . 17816 1 15 15 SER . 17816 1 16 16 ASN . 17816 1 17 17 TYR . 17816 1 18 18 HIS . 17816 1 19 19 HIS . 17816 1 20 20 GLY . 17816 1 21 21 SER . 17816 1 22 22 LYS . 17816 1 23 23 THR . 17816 1 24 24 HIS . 17816 1 25 25 SER . 17816 1 26 26 ALA . 17816 1 27 27 THR . 17816 1 28 28 VAL . 17816 1 29 29 VAL . 17816 1 30 30 ASN . 17816 1 31 31 ASN . 17816 1 32 32 ASN . 17816 1 33 33 THR . 17816 1 34 34 GLY . 17816 1 35 35 ARG . 17816 1 36 36 GLN . 17816 1 37 37 GLY . 17816 1 38 38 LYS . 17816 1 39 39 ASP . 17816 1 40 40 THR . 17816 1 41 41 GLN . 17816 1 42 42 ARG . 17816 1 43 43 ALA . 17816 1 44 44 GLY . 17816 1 45 45 VAL . 17816 1 46 46 TRP . 17816 1 47 47 ALA . 17816 1 48 48 LYS . 17816 1 49 49 ALA . 17816 1 50 50 THR . 17816 1 51 51 VAL . 17816 1 52 52 GLY . 17816 1 53 53 ARG . 17816 1 54 54 ASN . 17816 1 55 55 LEU . 17816 1 56 56 THR . 17816 1 57 57 GLU . 17816 1 58 58 LYS . 17816 1 59 59 ALA . 17816 1 60 60 SER . 17816 1 61 61 PHE . 17816 1 62 62 TYR . 17816 1 63 63 TYR . 17816 1 64 64 ASN . 17816 1 65 65 PHE . 17816 1 66 66 TRP . 17816 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 . GLU 1 1 17816 1 . GLY 2 2 17816 1 . THR 3 3 17816 1 . TRP 4 4 17816 1 . GLN 5 5 17816 1 . HIS 6 6 17816 1 . GLY 7 7 17816 1 . TYR 8 8 17816 1 . GLY 9 9 17816 1 . VAL 10 10 17816 1 . SER 11 11 17816 1 . SER 12 12 17816 1 . ALA 13 13 17816 1 . TYR 14 14 17816 1 . SER 15 15 17816 1 . ASN 16 16 17816 1 . TYR 17 17 17816 1 . HIS 18 18 17816 1 . HIS 19 19 17816 1 . GLY 20 20 17816 1 . SER 21 21 17816 1 . LYS 22 22 17816 1 . THR 23 23 17816 1 . HIS 24 24 17816 1 . SER 25 25 17816 1 . ALA 26 26 17816 1 . THR 27 27 17816 1 . VAL 28 28 17816 1 . VAL 29 29 17816 1 . ASN 30 30 17816 1 . ASN 31 31 17816 1 . ASN 32 32 17816 1 . THR 33 33 17816 1 . GLY 34 34 17816 1 . ARG 35 35 17816 1 . GLN 36 36 17816 1 . GLY 37 37 17816 1 . LYS 38 38 17816 1 . ASP 39 39 17816 1 . THR 40 40 17816 1 . GLN 41 41 17816 1 . ARG 42 42 17816 1 . ALA 43 43 17816 1 . GLY 44 44 17816 1 . VAL 45 45 17816 1 . TRP 46 46 17816 1 . ALA 47 47 17816 1 . LYS 48 48 17816 1 . ALA 49 49 17816 1 . THR 50 50 17816 1 . VAL 51 51 17816 1 . GLY 52 52 17816 1 . ARG 53 53 17816 1 . ASN 54 54 17816 1 . LEU 55 55 17816 1 . THR 56 56 17816 1 . GLU 57 57 17816 1 . LYS 58 58 17816 1 . ALA 59 59 17816 1 . SER 60 60 17816 1 . PHE 61 61 17816 1 . TYR 62 62 17816 1 . TYR 63 63 17816 1 . ASN 64 64 17816 1 . PHE 65 65 17816 1 . TRP 66 66 17816 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 17816 _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 $Lcn972 . 1358 organism . 'Lactococcus lactis' 'Lactococcus lactis' . . Bacteria . Lactococcus lactis 'IPLA 972' . . . . . . . . . . . . . . . . . . . . 17816 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 17816 _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 $Lcn972 . 'purified from the natural source' 'Lactococcus lactis' . . . Lactococcus lactis 'IPLA 972' . . . . . . . . . . . . . . . . . . . . . . 17816 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17816 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Lcn972 'natural abundance' . . 1 $Lcn972 . . 1.3 . . mM 0.1 . . . 17816 1 2 H2O 'natural abundance' . . . . . . 90 . . % 0.1 . . . 17816 1 3 D2O 'natural abundance' . . . . . . 10 . . % 0.1 . . . 17816 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 17816 _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' 0.1 0.01 M 17816 1 pH 6.8 0.1 pH 17816 1 pressure 1 . atm 17816 1 temperature 273 . K 17816 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17816 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17816 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17816 1 'peak picking' 17816 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17816 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17816 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17816 2 processing 17816 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 17816 _Software.ID 3 _Software.Name DYANA _Software.Version 'INDYANA extended' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 17816 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17816 3 'structure solution' 17816 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AVANCE_800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode AVANCE_800 _NMR_spectrometer.Entry_ID 17816 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17816 _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 AVANCE_800 Bruker Avance . 800 . . . 17816 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 17816 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $AVANCE_800 . . . . . . . . . . . . . . . . 17816 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $AVANCE_800 . . . . . . . . . . . . . . . . 17816 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 17816 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'H2O at 4.72 ppm' 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 water protons . . . . ppm 4.72 internal direct 1.0 . . . . . . . . . 17816 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 17816 _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 0.01 _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 'NOESY peak RMSD' _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 NOESY' . . . 17816 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 GLU HA H 1 3.575 0.006 . 1 . . . . 1 GLU HA . 17816 1 2 . 1 1 1 1 GLU HB2 H 1 1.527 0.002 . 2 . . . . 1 GLU HB2 . 17816 1 3 . 1 1 1 1 GLU HB3 H 1 1.600 0.006 . 2 . . . . 1 GLU HB3 . 17816 1 4 . 1 1 1 1 GLU HG2 H 1 1.789 0.007 . 1 . . . . 1 GLU HG2 . 17816 1 5 . 1 1 1 1 GLU HG3 H 1 1.763 0.007 . 1 . . . . 1 GLU HG3 . 17816 1 6 . 1 1 2 2 GLY H H 1 6.833 0.008 . 1 . . . . 2 GLY HN . 17816 1 7 . 1 1 2 2 GLY HA2 H 1 3.770 0.009 . 2 . . . . 2 GLY HA2 . 17816 1 8 . 1 1 2 2 GLY HA3 H 1 3.478 0.008 . 2 . . . . 2 GLY HA3 . 17816 1 9 . 1 1 3 3 THR H H 1 8.133 0.005 . 1 . . . . 3 THR HN . 17816 1 10 . 1 1 3 3 THR HA H 1 4.304 0.002 . 1 . . . . 3 THR HA . 17816 1 11 . 1 1 3 3 THR HB H 1 3.276 0.003 . 1 . . . . 3 THR HB . 17816 1 12 . 1 1 3 3 THR HG1 H 1 4.764 0.003 . 1 . . . . 3 THR HG1 . 17816 1 13 . 1 1 3 3 THR HG21 H 1 1.088 0.002 . 1 . . . . 3 THR HG2 . 17816 1 14 . 1 1 3 3 THR HG22 H 1 1.088 0.002 . 1 . . . . 3 THR HG2 . 17816 1 15 . 1 1 3 3 THR HG23 H 1 1.088 0.002 . 1 . . . . 3 THR HG2 . 17816 1 16 . 1 1 4 4 TRP H H 1 9.229 0.003 . 1 . . . . 4 TRP HN . 17816 1 17 . 1 1 4 4 TRP HA H 1 6.006 0.008 . 1 . . . . 4 TRP HA . 17816 1 18 . 1 1 4 4 TRP HB2 H 1 3.364 0.001 . 2 . . . . 4 TRP HB2 . 17816 1 19 . 1 1 4 4 TRP HB3 H 1 2.401 0.005 . 2 . . . . 4 TRP HB3 . 17816 1 20 . 1 1 4 4 TRP HD1 H 1 7.811 0.004 . 1 . . . . 4 TRP HD1 . 17816 1 21 . 1 1 4 4 TRP HE1 H 1 9.929 0.005 . 1 . . . . 4 TRP HE1 . 17816 1 22 . 1 1 4 4 TRP HE3 H 1 7.471 0.005 . 1 . . . . 4 TRP HE3 . 17816 1 23 . 1 1 4 4 TRP HZ2 H 1 6.598 0.010 . 1 . . . . 4 TRP HZ2 . 17816 1 24 . 1 1 4 4 TRP HZ3 H 1 6.930 0.004 . 1 . . . . 4 TRP HZ3 . 17816 1 25 . 1 1 4 4 TRP HH2 H 1 6.616 0.009 . 1 . . . . 4 TRP HH2 . 17816 1 26 . 1 1 5 5 GLN H H 1 9.617 0.004 . 1 . . . . 5 GLN HN . 17816 1 27 . 1 1 5 5 GLN HA H 1 4.409 0.004 . 1 . . . . 5 GLN HA . 17816 1 28 . 1 1 5 5 GLN HB2 H 1 1.882 0.005 . 1 . . . . 5 GLN HB2 . 17816 1 29 . 1 1 5 5 GLN HB3 H 1 1.935 0.006 . 1 . . . . 5 GLN HB3 . 17816 1 30 . 1 1 5 5 GLN HG2 H 1 2.101 0.005 . 1 . . . . 5 GLN HG2 . 17816 1 31 . 1 1 5 5 GLN HG3 H 1 2.206 0.004 . 1 . . . . 5 GLN HG3 . 17816 1 32 . 1 1 5 5 GLN HE21 H 1 7.396 0.006 . 1 . . . . 5 GLN HE21 . 17816 1 33 . 1 1 5 5 GLN HE22 H 1 6.324 0.009 . 1 . . . . 5 GLN HE22 . 17816 1 34 . 1 1 6 6 HIS H H 1 7.761 0.006 . 1 . . . . 6 HIS HN . 17816 1 35 . 1 1 6 6 HIS HA H 1 4.326 0.004 . 1 . . . . 6 HIS HA . 17816 1 36 . 1 1 6 6 HIS HB2 H 1 1.946 0.005 . 2 . . . . 6 HIS HB2 . 17816 1 37 . 1 1 6 6 HIS HB3 H 1 1.946 0.005 . 2 . . . . 6 HIS HB3 . 17816 1 38 . 1 1 6 6 HIS HD2 H 1 4.053 0.006 . 1 . . . . 6 HIS HD2 . 17816 1 39 . 1 1 6 6 HIS HE1 H 1 7.205 0.011 . 1 . . . . 6 HIS HE1 . 17816 1 40 . 1 1 7 7 GLY H H 1 6.454 0.004 . 1 . . . . 7 GLY HN . 17816 1 41 . 1 1 7 7 GLY HA2 H 1 3.398 0.002 . 1 . . . . 7 GLY HA2 . 17816 1 42 . 1 1 7 7 GLY HA3 H 1 2.854 0.007 . 1 . . . . 7 GLY HA3 . 17816 1 43 . 1 1 8 8 TYR H H 1 8.437 0.004 . 1 . . . . 8 TYR HN . 17816 1 44 . 1 1 8 8 TYR HA H 1 4.791 0.003 . 1 . . . . 8 TYR HA . 17816 1 45 . 1 1 8 8 TYR HB2 H 1 2.528 0.004 . 2 . . . . 8 TYR HB2 . 17816 1 46 . 1 1 8 8 TYR HB3 H 1 2.967 0.006 . 2 . . . . 8 TYR HB3 . 17816 1 47 . 1 1 8 8 TYR HD1 H 1 6.923 0.003 . 3 . . . . 8 TYR HD1 . 17816 1 48 . 1 1 8 8 TYR HD2 H 1 6.923 0.003 . 3 . . . . 8 TYR HD2 . 17816 1 49 . 1 1 8 8 TYR HE1 H 1 6.629 0.006 . 3 . . . . 8 TYR HE1 . 17816 1 50 . 1 1 8 8 TYR HE2 H 1 6.629 0.006 . 3 . . . . 8 TYR HE2 . 17816 1 51 . 1 1 9 9 GLY H H 1 8.439 0.003 . 1 . . . . 9 GLY HN . 17816 1 52 . 1 1 9 9 GLY HA2 H 1 4.511 0.007 . 2 . . . . 9 GLY HA2 . 17816 1 53 . 1 1 9 9 GLY HA3 H 1 3.511 0.005 . 2 . . . . 9 GLY HA3 . 17816 1 54 . 1 1 10 10 VAL H H 1 8.606 0.006 . 1 . . . . 10 VAL HN . 17816 1 55 . 1 1 10 10 VAL HA H 1 3.672 0.003 . 1 . . . . 10 VAL HA . 17816 1 56 . 1 1 10 10 VAL HB H 1 1.846 0.000 . 1 . . . . 10 VAL HB . 17816 1 57 . 1 1 10 10 VAL HG11 H 1 0.817 0.002 . 1 . . . . 10 VAL HG1 . 17816 1 58 . 1 1 10 10 VAL HG12 H 1 0.817 0.002 . 1 . . . . 10 VAL HG1 . 17816 1 59 . 1 1 10 10 VAL HG13 H 1 0.817 0.002 . 1 . . . . 10 VAL HG1 . 17816 1 60 . 1 1 10 10 VAL HG21 H 1 0.768 0.004 . 1 . . . . 10 VAL HG2 . 17816 1 61 . 1 1 10 10 VAL HG22 H 1 0.768 0.004 . 1 . . . . 10 VAL HG2 . 17816 1 62 . 1 1 10 10 VAL HG23 H 1 0.768 0.004 . 1 . . . . 10 VAL HG2 . 17816 1 63 . 1 1 11 11 SER H H 1 6.613 0.010 . 1 . . . . 11 SER HN . 17816 1 64 . 1 1 11 11 SER HA H 1 4.798 0.005 . 1 . . . . 11 SER HA . 17816 1 65 . 1 1 11 11 SER HB2 H 1 2.920 0.008 . 2 . . . . 11 SER HB2 . 17816 1 66 . 1 1 11 11 SER HB3 H 1 2.576 0.008 . 2 . . . . 11 SER HB3 . 17816 1 67 . 1 1 12 12 SER H H 1 7.233 0.005 . 1 . . . . 12 SER HN . 17816 1 68 . 1 1 12 12 SER HA H 1 5.296 0.007 . 1 . . . . 12 SER HA . 17816 1 69 . 1 1 12 12 SER HB2 H 1 3.671 0.002 . 1 . . . . 12 SER HB2 . 17816 1 70 . 1 1 12 12 SER HB3 H 1 3.553 0.003 . 1 . . . . 12 SER HB3 . 17816 1 71 . 1 1 12 12 SER HG H 1 3.852 0.002 . 1 . . . . 12 SER HG . 17816 1 72 . 1 1 13 13 ALA H H 1 8.974 0.003 . 1 . . . . 13 ALA HN . 17816 1 73 . 1 1 13 13 ALA HA H 1 4.922 0.005 . 1 . . . . 13 ALA HA . 17816 1 74 . 1 1 13 13 ALA HB1 H 1 0.879 0.004 . 1 . . . . 13 ALA HB . 17816 1 75 . 1 1 13 13 ALA HB2 H 1 0.879 0.004 . 1 . . . . 13 ALA HB . 17816 1 76 . 1 1 13 13 ALA HB3 H 1 0.879 0.004 . 1 . . . . 13 ALA HB . 17816 1 77 . 1 1 14 14 TYR H H 1 8.544 0.004 . 1 . . . . 14 TYR HN . 17816 1 78 . 1 1 14 14 TYR HA H 1 5.678 0.004 . 1 . . . . 14 TYR HA . 17816 1 79 . 1 1 14 14 TYR HB2 H 1 2.636 0.006 . 2 . . . . 14 TYR HB2 . 17816 1 80 . 1 1 14 14 TYR HB3 H 1 2.861 0.003 . 2 . . . . 14 TYR HB3 . 17816 1 81 . 1 1 14 14 TYR HD1 H 1 6.422 0.005 . 3 . . . . 14 TYR HD1 . 17816 1 82 . 1 1 14 14 TYR HD2 H 1 6.422 0.005 . 3 . . . . 14 TYR HD2 . 17816 1 83 . 1 1 14 14 TYR HE1 H 1 5.937 0.005 . 3 . . . . 14 TYR HE1 . 17816 1 84 . 1 1 14 14 TYR HE2 H 1 5.937 0.005 . 3 . . . . 14 TYR HE2 . 17816 1 85 . 1 1 15 15 SER H H 1 8.359 0.006 . 1 . . . . 15 SER HN . 17816 1 86 . 1 1 15 15 SER HA H 1 4.793 0.002 . 1 . . . . 15 SER HA . 17816 1 87 . 1 1 15 15 SER HB2 H 1 3.924 0.004 . 1 . . . . 15 SER HB2 . 17816 1 88 . 1 1 15 15 SER HB3 H 1 3.873 0.008 . 1 . . . . 15 SER HB3 . 17816 1 89 . 1 1 15 15 SER HG H 1 4.619 0.003 . 1 . . . . 15 SER HG . 17816 1 90 . 1 1 16 16 ASN H H 1 9.800 0.004 . 1 . . . . 16 ASN HN . 17816 1 91 . 1 1 16 16 ASN HA H 1 6.311 0.004 . 1 . . . . 16 ASN HA . 17816 1 92 . 1 1 16 16 ASN HB2 H 1 2.816 0.005 . 2 . . . . 16 ASN HB2 . 17816 1 93 . 1 1 16 16 ASN HB3 H 1 2.945 0.007 . 2 . . . . 16 ASN HB3 . 17816 1 94 . 1 1 16 16 ASN HD21 H 1 7.039 0.005 . 1 . . . . 16 ASN HD21 . 17816 1 95 . 1 1 16 16 ASN HD22 H 1 6.086 0.003 . 1 . . . . 16 ASN HD22 . 17816 1 96 . 1 1 17 17 TYR H H 1 10.422 0.004 . 1 . . . . 17 TYR HN . 17816 1 97 . 1 1 17 17 TYR HA H 1 5.929 0.003 . 1 . . . . 17 TYR HA . 17816 1 98 . 1 1 17 17 TYR HB2 H 1 2.735 0.005 . 2 . . . . 17 TYR HB2 . 17816 1 99 . 1 1 17 17 TYR HB3 H 1 3.070 0.004 . 2 . . . . 17 TYR HB3 . 17816 1 100 . 1 1 18 18 HIS H H 1 8.110 0.006 . 1 . . . . 18 HIS HN . 17816 1 101 . 1 1 18 18 HIS HA H 1 2.994 0.004 . 1 . . . . 18 HIS HA . 17816 1 102 . 1 1 18 18 HIS HB2 H 1 0.864 0.005 . 2 . . . . 18 HIS HB2 . 17816 1 103 . 1 1 18 18 HIS HB3 H 1 -0.387 0.003 . 2 . . . . 18 HIS HB3 . 17816 1 104 . 1 1 18 18 HIS HD2 H 1 5.261 0.003 . 1 . . . . 18 HIS HD2 . 17816 1 105 . 1 1 18 18 HIS HE1 H 1 6.934 0.004 . 1 . . . . 18 HIS HE1 . 17816 1 106 . 1 1 19 19 HIS H H 1 3.970 0.004 . 1 . . . . 19 HIS HN . 17816 1 107 . 1 1 19 19 HIS HA H 1 3.467 0.001 . 1 . . . . 19 HIS HA . 17816 1 108 . 1 1 19 19 HIS HB2 H 1 1.641 0.005 . 1 . . . . 19 HIS HB2 . 17816 1 109 . 1 1 19 19 HIS HB3 H 1 2.168 0.003 . 1 . . . . 19 HIS HB3 . 17816 1 110 . 1 1 19 19 HIS HD1 H 1 11.973 0.007 . 1 . . . . 19 HIS HD1 . 17816 1 111 . 1 1 19 19 HIS HD2 H 1 6.457 0.005 . 1 . . . . 19 HIS HD2 . 17816 1 112 . 1 1 19 19 HIS HE1 H 1 7.378 0.003 . 1 . . . . 19 HIS HE1 . 17816 1 113 . 1 1 20 20 GLY H H 1 8.897 0.002 . 1 . . . . 20 GLY HN . 17816 1 114 . 1 1 20 20 GLY HA2 H 1 3.605 0.005 . 2 . . . . 20 GLY HA2 . 17816 1 115 . 1 1 20 20 GLY HA3 H 1 3.270 0.006 . 2 . . . . 20 GLY HA3 . 17816 1 116 . 1 1 21 21 SER H H 1 10.022 0.004 . 1 . . . . 21 SER HN . 17816 1 117 . 1 1 21 21 SER HA H 1 4.543 0.005 . 1 . . . . 21 SER HA . 17816 1 118 . 1 1 21 21 SER HB2 H 1 3.769 0.005 . 2 . . . . 21 SER HB2 . 17816 1 119 . 1 1 21 21 SER HB3 H 1 3.433 0.000 . 2 . . . . 21 SER HB3 . 17816 1 120 . 1 1 22 22 LYS H H 1 7.836 0.005 . 1 . . . . 22 LYS HN . 17816 1 121 . 1 1 22 22 LYS HA H 1 4.504 0.003 . 1 . . . . 22 LYS HA . 17816 1 122 . 1 1 22 22 LYS HB2 H 1 2.034 0.005 . 1 . . . . 22 LYS HB2 . 17816 1 123 . 1 1 22 22 LYS HB3 H 1 -0.373 0.003 . 1 . . . . 22 LYS HB3 . 17816 1 124 . 1 1 22 22 LYS HG2 H 1 0.906 0.009 . 2 . . . . 22 LYS HG2 . 17816 1 125 . 1 1 22 22 LYS HG3 H 1 0.659 0.008 . 2 . . . . 22 LYS HG3 . 17816 1 126 . 1 1 22 22 LYS HD2 H 1 1.269 0.005 . 2 . . . . 22 LYS HD2 . 17816 1 127 . 1 1 22 22 LYS HD3 H 1 0.552 0.003 . 2 . . . . 22 LYS HD3 . 17816 1 128 . 1 1 22 22 LYS HE2 H 1 2.671 0.007 . 2 . . . . 22 LYS HE2 . 17816 1 129 . 1 1 22 22 LYS HE3 H 1 2.549 0.004 . 2 . . . . 22 LYS HE3 . 17816 1 130 . 1 1 23 23 THR H H 1 8.703 0.003 . 1 . . . . 23 THR HN . 17816 1 131 . 1 1 23 23 THR HA H 1 3.740 0.004 . 1 . . . . 23 THR HA . 17816 1 132 . 1 1 23 23 THR HB H 1 2.831 0.006 . 1 . . . . 23 THR HB . 17816 1 133 . 1 1 23 23 THR HG21 H 1 0.667 0.002 . 1 . . . . 23 THR HG2 . 17816 1 134 . 1 1 23 23 THR HG22 H 1 0.667 0.002 . 1 . . . . 23 THR HG2 . 17816 1 135 . 1 1 23 23 THR HG23 H 1 0.667 0.002 . 1 . . . . 23 THR HG2 . 17816 1 136 . 1 1 24 24 HIS H H 1 7.845 0.004 . 1 . . . . 24 HIS HN . 17816 1 137 . 1 1 24 24 HIS HA H 1 4.623 0.005 . 1 . . . . 24 HIS HA . 17816 1 138 . 1 1 24 24 HIS HB2 H 1 3.651 0.003 . 1 . . . . 24 HIS HB2 . 17816 1 139 . 1 1 24 24 HIS HB3 H 1 2.829 0.005 . 1 . . . . 24 HIS HB3 . 17816 1 140 . 1 1 24 24 HIS HD1 H 1 13.429 0.004 . 1 . . . . 24 HIS HD1 . 17816 1 141 . 1 1 24 24 HIS HD2 H 1 6.827 0.002 . 1 . . . . 24 HIS HD2 . 17816 1 142 . 1 1 24 24 HIS HE1 H 1 8.790 0.004 . 1 . . . . 24 HIS HE1 . 17816 1 143 . 1 1 24 24 HIS HE2 H 1 12.454 0.003 . 1 . . . . 24 HIS HE2 . 17816 1 144 . 1 1 25 25 SER H H 1 9.416 0.002 . 1 . . . . 25 SER HN . 17816 1 145 . 1 1 25 25 SER HA H 1 5.644 0.003 . 1 . . . . 25 SER HA . 17816 1 146 . 1 1 25 25 SER HB2 H 1 3.862 0.004 . 2 . . . . 25 SER HB2 . 17816 1 147 . 1 1 25 25 SER HB3 H 1 3.862 0.004 . 2 . . . . 25 SER HB3 . 17816 1 148 . 1 1 26 26 ALA H H 1 8.525 0.002 . 1 . . . . 26 ALA HN . 17816 1 149 . 1 1 26 26 ALA HA H 1 4.911 0.006 . 1 . . . . 26 ALA HA . 17816 1 150 . 1 1 26 26 ALA HB1 H 1 1.479 0.003 . 1 . . . . 26 ALA HB . 17816 1 151 . 1 1 26 26 ALA HB2 H 1 1.479 0.003 . 1 . . . . 26 ALA HB . 17816 1 152 . 1 1 26 26 ALA HB3 H 1 1.479 0.003 . 1 . . . . 26 ALA HB . 17816 1 153 . 1 1 27 27 THR H H 1 7.875 0.004 . 1 . . . . 27 THR HN . 17816 1 154 . 1 1 27 27 THR HA H 1 5.178 0.005 . 1 . . . . 27 THR HA . 17816 1 155 . 1 1 27 27 THR HB H 1 3.549 0.001 . 1 . . . . 27 THR HB . 17816 1 156 . 1 1 27 27 THR HG21 H 1 0.909 0.003 . 1 . . . . 27 THR HG2 . 17816 1 157 . 1 1 27 27 THR HG22 H 1 0.909 0.003 . 1 . . . . 27 THR HG2 . 17816 1 158 . 1 1 27 27 THR HG23 H 1 0.909 0.003 . 1 . . . . 27 THR HG2 . 17816 1 159 . 1 1 28 28 VAL H H 1 9.204 0.004 . 1 . . . . 28 VAL HN . 17816 1 160 . 1 1 28 28 VAL HA H 1 5.028 0.004 . 1 . . . . 28 VAL HA . 17816 1 161 . 1 1 28 28 VAL HB H 1 1.691 0.004 . 1 . . . . 28 VAL HB . 17816 1 162 . 1 1 28 28 VAL HG11 H 1 0.616 0.005 . 1 . . . . 28 VAL HG1 . 17816 1 163 . 1 1 28 28 VAL HG12 H 1 0.616 0.005 . 1 . . . . 28 VAL HG1 . 17816 1 164 . 1 1 28 28 VAL HG13 H 1 0.616 0.005 . 1 . . . . 28 VAL HG1 . 17816 1 165 . 1 1 28 28 VAL HG21 H 1 0.309 0.003 . 1 . . . . 28 VAL HG2 . 17816 1 166 . 1 1 28 28 VAL HG22 H 1 0.309 0.003 . 1 . . . . 28 VAL HG2 . 17816 1 167 . 1 1 28 28 VAL HG23 H 1 0.309 0.003 . 1 . . . . 28 VAL HG2 . 17816 1 168 . 1 1 29 29 VAL H H 1 8.491 0.003 . 1 . . . . 29 VAL HN . 17816 1 169 . 1 1 29 29 VAL HA H 1 4.455 0.006 . 1 . . . . 29 VAL HA . 17816 1 170 . 1 1 29 29 VAL HB H 1 1.619 0.004 . 1 . . . . 29 VAL HB . 17816 1 171 . 1 1 29 29 VAL HG11 H 1 0.636 0.005 . 1 . . . . 29 VAL HG1 . 17816 1 172 . 1 1 29 29 VAL HG12 H 1 0.636 0.005 . 1 . . . . 29 VAL HG1 . 17816 1 173 . 1 1 29 29 VAL HG13 H 1 0.636 0.005 . 1 . . . . 29 VAL HG1 . 17816 1 174 . 1 1 29 29 VAL HG21 H 1 0.516 0.003 . 1 . . . . 29 VAL HG2 . 17816 1 175 . 1 1 29 29 VAL HG22 H 1 0.516 0.003 . 1 . . . . 29 VAL HG2 . 17816 1 176 . 1 1 29 29 VAL HG23 H 1 0.516 0.003 . 1 . . . . 29 VAL HG2 . 17816 1 177 . 1 1 30 30 ASN H H 1 8.783 0.003 . 1 . . . . 30 ASN HN . 17816 1 178 . 1 1 30 30 ASN HA H 1 4.209 0.004 . 1 . . . . 30 ASN HA . 17816 1 179 . 1 1 30 30 ASN HB2 H 1 3.031 0.004 . 2 . . . . 30 ASN HB2 . 17816 1 180 . 1 1 30 30 ASN HB3 H 1 2.088 0.006 . 2 . . . . 30 ASN HB3 . 17816 1 181 . 1 1 30 30 ASN HD21 H 1 7.779 0.008 . 1 . . . . 30 ASN HD21 . 17816 1 182 . 1 1 30 30 ASN HD22 H 1 7.565 0.006 . 1 . . . . 30 ASN HD22 . 17816 1 183 . 1 1 31 31 ASN H H 1 9.026 0.006 . 1 . . . . 31 ASN HN . 17816 1 184 . 1 1 31 31 ASN HA H 1 4.120 0.005 . 1 . . . . 31 ASN HA . 17816 1 185 . 1 1 31 31 ASN HB2 H 1 2.622 0.005 . 2 . . . . 31 ASN HB2 . 17816 1 186 . 1 1 31 31 ASN HB3 H 1 2.254 0.004 . 2 . . . . 31 ASN HB3 . 17816 1 187 . 1 1 31 31 ASN HD21 H 1 7.030 0.004 . 1 . . . . 31 ASN HD21 . 17816 1 188 . 1 1 31 31 ASN HD22 H 1 6.482 0.007 . 1 . . . . 31 ASN HD22 . 17816 1 189 . 1 1 32 32 ASN H H 1 8.558 0.004 . 1 . . . . 32 ASN HN . 17816 1 190 . 1 1 32 32 ASN HA H 1 4.463 0.003 . 1 . . . . 32 ASN HA . 17816 1 191 . 1 1 32 32 ASN HB2 H 1 2.688 0.006 . 2 . . . . 32 ASN HB2 . 17816 1 192 . 1 1 32 32 ASN HB3 H 1 2.688 0.006 . 2 . . . . 32 ASN HB3 . 17816 1 193 . 1 1 32 32 ASN HD21 H 1 8.193 0.003 . 1 . . . . 32 ASN HD21 . 17816 1 194 . 1 1 32 32 ASN HD22 H 1 6.921 0.002 . 1 . . . . 32 ASN HD22 . 17816 1 195 . 1 1 33 33 THR H H 1 7.642 0.003 . 1 . . . . 33 THR HN . 17816 1 196 . 1 1 33 33 THR HA H 1 4.111 0.002 . 1 . . . . 33 THR HA . 17816 1 197 . 1 1 33 33 THR HB H 1 4.133 0.007 . 1 . . . . 33 THR HB . 17816 1 198 . 1 1 33 33 THR HG1 H 1 5.134 0.004 . 1 . . . . 33 THR HG1 . 17816 1 199 . 1 1 33 33 THR HG21 H 1 0.945 0.007 . 1 . . . . 33 THR HG2 . 17816 1 200 . 1 1 33 33 THR HG22 H 1 0.945 0.007 . 1 . . . . 33 THR HG2 . 17816 1 201 . 1 1 33 33 THR HG23 H 1 0.945 0.007 . 1 . . . . 33 THR HG2 . 17816 1 202 . 1 1 34 34 GLY H H 1 8.240 0.004 . 1 . . . . 34 GLY HN . 17816 1 203 . 1 1 34 34 GLY HA2 H 1 3.886 0.003 . 2 . . . . 34 GLY HA2 . 17816 1 204 . 1 1 34 34 GLY HA3 H 1 3.477 0.000 . 2 . . . . 34 GLY HA3 . 17816 1 205 . 1 1 35 35 ARG H H 1 7.388 0.002 . 1 . . . . 35 ARG HN . 17816 1 206 . 1 1 35 35 ARG HA H 1 4.021 0.002 . 1 . . . . 35 ARG HA . 17816 1 207 . 1 1 35 35 ARG HB2 H 1 1.381 0.007 . 1 . . . . 35 ARG HB2 . 17816 1 208 . 1 1 35 35 ARG HB3 H 1 1.589 0.002 . 1 . . . . 35 ARG HB3 . 17816 1 209 . 1 1 35 35 ARG HG2 H 1 1.470 0.007 . 2 . . . . 35 ARG HG2 . 17816 1 210 . 1 1 35 35 ARG HD2 H 1 3.004 0.004 . 2 . . . . 35 ARG HD2 . 17816 1 211 . 1 1 35 35 ARG HE H 1 7.114 0.006 . 1 . . . . 35 ARG HE . 17816 1 212 . 1 1 36 36 GLN H H 1 8.588 0.002 . 1 . . . . 36 GLN HN . 17816 1 213 . 1 1 36 36 GLN HA H 1 5.291 0.005 . 1 . . . . 36 GLN HA . 17816 1 214 . 1 1 36 36 GLN HB2 H 1 1.724 0.000 . 2 . . . . 36 GLN HB2 . 17816 1 215 . 1 1 36 36 GLN HB3 H 1 1.724 0.000 . 2 . . . . 36 GLN HB3 . 17816 1 216 . 1 1 36 36 GLN HG2 H 1 1.898 0.002 . 2 . . . . 36 GLN HG2 . 17816 1 217 . 1 1 36 36 GLN HG3 H 1 1.967 0.006 . 2 . . . . 36 GLN HG3 . 17816 1 218 . 1 1 36 36 GLN HE21 H 1 7.230 0.004 . 1 . . . . 36 GLN HE21 . 17816 1 219 . 1 1 36 36 GLN HE22 H 1 6.559 0.006 . 1 . . . . 36 GLN HE22 . 17816 1 220 . 1 1 37 37 GLY H H 1 9.082 0.002 . 1 . . . . 37 GLY HN . 17816 1 221 . 1 1 37 37 GLY HA2 H 1 4.534 0.005 . 1 . . . . 37 GLY HA2 . 17816 1 222 . 1 1 37 37 GLY HA3 H 1 3.556 0.004 . 1 . . . . 37 GLY HA3 . 17816 1 223 . 1 1 38 38 LYS H H 1 8.497 0.004 . 1 . . . . 38 LYS HN . 17816 1 224 . 1 1 38 38 LYS HA H 1 5.313 0.004 . 1 . . . . 38 LYS HA . 17816 1 225 . 1 1 38 38 LYS HB2 H 1 1.077 0.005 . 2 . . . . 38 LYS HB2 . 17816 1 226 . 1 1 38 38 LYS HB3 H 1 1.526 0.003 . 2 . . . . 38 LYS HB3 . 17816 1 227 . 1 1 38 38 LYS HG2 H 1 1.387 0.006 . 2 . . . . 38 LYS HG2 . 17816 1 228 . 1 1 38 38 LYS HG3 H 1 1.290 0.002 . 2 . . . . 38 LYS HG3 . 17816 1 229 . 1 1 38 38 LYS HE2 H 1 2.455 0.007 . 2 . . . . 38 LYS HE2 . 17816 1 230 . 1 1 38 38 LYS HE3 H 1 2.520 0.008 . 2 . . . . 38 LYS HE3 . 17816 1 231 . 1 1 39 39 ASP H H 1 8.586 0.006 . 1 . . . . 39 ASP HN . 17816 1 232 . 1 1 39 39 ASP HA H 1 4.932 0.004 . 1 . . . . 39 ASP HA . 17816 1 233 . 1 1 39 39 ASP HB2 H 1 2.269 0.003 . 2 . . . . 39 ASP HB2 . 17816 1 234 . 1 1 39 39 ASP HB3 H 1 2.635 0.007 . 2 . . . . 39 ASP HB3 . 17816 1 235 . 1 1 40 40 THR H H 1 7.728 0.002 . 1 . . . . 40 THR HN . 17816 1 236 . 1 1 40 40 THR HA H 1 4.804 0.003 . 1 . . . . 40 THR HA . 17816 1 237 . 1 1 40 40 THR HB H 1 3.644 0.004 . 1 . . . . 40 THR HB . 17816 1 238 . 1 1 40 40 THR HG21 H 1 0.960 0.004 . 1 . . . . 40 THR HG2 . 17816 1 239 . 1 1 40 40 THR HG22 H 1 0.960 0.004 . 1 . . . . 40 THR HG2 . 17816 1 240 . 1 1 40 40 THR HG23 H 1 0.960 0.004 . 1 . . . . 40 THR HG2 . 17816 1 241 . 1 1 41 41 GLN H H 1 8.593 0.002 . 1 . . . . 41 GLN HN . 17816 1 242 . 1 1 41 41 GLN HA H 1 4.346 0.005 . 1 . . . . 41 GLN HA . 17816 1 243 . 1 1 41 41 GLN HB2 H 1 0.617 0.005 . 1 . . . . 41 GLN HB2 . 17816 1 244 . 1 1 41 41 GLN HB3 H 1 2.000 0.009 . 1 . . . . 41 GLN HB3 . 17816 1 245 . 1 1 41 41 GLN HG2 H 1 2.591 0.004 . 2 . . . . 41 GLN HG2 . 17816 1 246 . 1 1 41 41 GLN HG3 H 1 1.771 0.004 . 2 . . . . 41 GLN HG3 . 17816 1 247 . 1 1 41 41 GLN HE21 H 1 8.689 0.002 . 1 . . . . 41 GLN HE21 . 17816 1 248 . 1 1 41 41 GLN HE22 H 1 6.464 0.004 . 1 . . . . 41 GLN HE22 . 17816 1 249 . 1 1 42 42 ARG H H 1 8.279 0.008 . 1 . . . . 42 ARG HN . 17816 1 250 . 1 1 42 42 ARG HA H 1 3.887 0.005 . 1 . . . . 42 ARG HA . 17816 1 251 . 1 1 42 42 ARG HB2 H 1 1.592 0.005 . 1 . . . . 42 ARG HB2 . 17816 1 252 . 1 1 42 42 ARG HB3 H 1 1.427 0.018 . 1 . . . . 42 ARG HB3 . 17816 1 253 . 1 1 42 42 ARG HG2 H 1 2.913 0.000 . 2 . . . . 42 ARG HG2 . 17816 1 254 . 1 1 42 42 ARG HG3 H 1 1.400 0.007 . 2 . . . . 42 ARG HG3 . 17816 1 255 . 1 1 42 42 ARG HD2 H 1 2.913 0.001 . 2 . . . . 42 ARG HD2 . 17816 1 256 . 1 1 42 42 ARG HE H 1 7.091 0.006 . 1 . . . . 42 ARG HE . 17816 1 257 . 1 1 43 43 ALA H H 1 8.329 0.004 . 1 . . . . 43 ALA HN . 17816 1 258 . 1 1 43 43 ALA HA H 1 3.496 0.004 . 1 . . . . 43 ALA HA . 17816 1 259 . 1 1 43 43 ALA HB1 H 1 0.691 0.002 . 1 . . . . 43 ALA HB . 17816 1 260 . 1 1 43 43 ALA HB2 H 1 0.691 0.002 . 1 . . . . 43 ALA HB . 17816 1 261 . 1 1 43 43 ALA HB3 H 1 0.691 0.002 . 1 . . . . 43 ALA HB . 17816 1 262 . 1 1 44 44 GLY H H 1 8.765 0.005 . 1 . . . . 44 GLY HN . 17816 1 263 . 1 1 44 44 GLY HA2 H 1 4.087 0.007 . 1 . . . . 44 GLY HA2 . 17816 1 264 . 1 1 44 44 GLY HA3 H 1 3.194 0.004 . 1 . . . . 44 GLY HA3 . 17816 1 265 . 1 1 45 45 VAL H H 1 7.418 0.004 . 1 . . . . 45 VAL HN . 17816 1 266 . 1 1 45 45 VAL HA H 1 4.206 0.004 . 1 . . . . 45 VAL HA . 17816 1 267 . 1 1 45 45 VAL HB H 1 1.969 0.003 . 1 . . . . 45 VAL HB . 17816 1 268 . 1 1 45 45 VAL HG11 H 1 0.622 0.002 . 1 . . . . 45 VAL HG1 . 17816 1 269 . 1 1 45 45 VAL HG12 H 1 0.622 0.002 . 1 . . . . 45 VAL HG1 . 17816 1 270 . 1 1 45 45 VAL HG13 H 1 0.622 0.002 . 1 . . . . 45 VAL HG1 . 17816 1 271 . 1 1 45 45 VAL HG21 H 1 0.854 0.005 . 1 . . . . 45 VAL HG2 . 17816 1 272 . 1 1 45 45 VAL HG22 H 1 0.854 0.005 . 1 . . . . 45 VAL HG2 . 17816 1 273 . 1 1 45 45 VAL HG23 H 1 0.854 0.005 . 1 . . . . 45 VAL HG2 . 17816 1 274 . 1 1 46 46 TRP H H 1 9.323 0.001 . 1 . . . . 46 TRP HN . 17816 1 275 . 1 1 46 46 TRP HA H 1 3.788 0.004 . 1 . . . . 46 TRP HA . 17816 1 276 . 1 1 46 46 TRP HB2 H 1 2.946 0.006 . 1 . . . . 46 TRP HB2 . 17816 1 277 . 1 1 46 46 TRP HB3 H 1 2.655 0.001 . 1 . . . . 46 TRP HB3 . 17816 1 278 . 1 1 46 46 TRP HD1 H 1 7.306 0.002 . 1 . . . . 46 TRP HD1 . 17816 1 279 . 1 1 46 46 TRP HE1 H 1 9.991 0.003 . 1 . . . . 46 TRP HE1 . 17816 1 280 . 1 1 46 46 TRP HE3 H 1 7.076 0.004 . 1 . . . . 46 TRP HE3 . 17816 1 281 . 1 1 46 46 TRP HZ2 H 1 7.031 0.002 . 1 . . . . 46 TRP HZ2 . 17816 1 282 . 1 1 46 46 TRP HZ3 H 1 6.732 0.006 . 1 . . . . 46 TRP HZ3 . 17816 1 283 . 1 1 46 46 TRP HH2 H 1 6.612 0.005 . 1 . . . . 46 TRP HH2 . 17816 1 284 . 1 1 47 47 ALA H H 1 9.223 0.005 . 1 . . . . 47 ALA HN . 17816 1 285 . 1 1 47 47 ALA HA H 1 4.925 0.005 . 1 . . . . 47 ALA HA . 17816 1 286 . 1 1 47 47 ALA HB1 H 1 1.344 0.005 . 1 . . . . 47 ALA HB . 17816 1 287 . 1 1 47 47 ALA HB2 H 1 1.344 0.005 . 1 . . . . 47 ALA HB . 17816 1 288 . 1 1 47 47 ALA HB3 H 1 1.344 0.005 . 1 . . . . 47 ALA HB . 17816 1 289 . 1 1 48 48 LYS H H 1 10.108 0.005 . 1 . . . . 48 LYS HN . 17816 1 290 . 1 1 48 48 LYS HA H 1 5.144 0.005 . 1 . . . . 48 LYS HA . 17816 1 291 . 1 1 48 48 LYS HB2 H 1 1.561 0.003 . 1 . . . . 48 LYS HB2 . 17816 1 292 . 1 1 48 48 LYS HB3 H 1 1.420 0.008 . 1 . . . . 48 LYS HB3 . 17816 1 293 . 1 1 48 48 LYS HG2 H 1 1.199 0.006 . 2 . . . . 48 LYS HG2 . 17816 1 294 . 1 1 48 48 LYS HG3 H 1 0.863 0.003 . 2 . . . . 48 LYS HG3 . 17816 1 295 . 1 1 48 48 LYS HD2 H 1 1.319 0.009 . 2 . . . . 48 LYS HD2 . 17816 1 296 . 1 1 48 48 LYS HE2 H 1 2.370 0.006 . 2 . . . . 48 LYS HE2 . 17816 1 297 . 1 1 48 48 LYS HE3 H 1 2.303 0.005 . 2 . . . . 48 LYS HE3 . 17816 1 298 . 1 1 49 49 ALA H H 1 8.996 0.002 . 1 . . . . 49 ALA HN . 17816 1 299 . 1 1 49 49 ALA HA H 1 4.760 0.005 . 1 . . . . 49 ALA HA . 17816 1 300 . 1 1 49 49 ALA HB1 H 1 1.242 0.002 . 1 . . . . 49 ALA HB . 17816 1 301 . 1 1 49 49 ALA HB2 H 1 1.242 0.002 . 1 . . . . 49 ALA HB . 17816 1 302 . 1 1 49 49 ALA HB3 H 1 1.242 0.002 . 1 . . . . 49 ALA HB . 17816 1 303 . 1 1 50 50 THR H H 1 8.396 0.003 . 1 . . . . 50 THR HN . 17816 1 304 . 1 1 50 50 THR HA H 1 5.216 0.002 . 1 . . . . 50 THR HA . 17816 1 305 . 1 1 50 50 THR HB H 1 3.671 0.003 . 1 . . . . 50 THR HB . 17816 1 306 . 1 1 50 50 THR HG21 H 1 0.956 0.003 . 1 . . . . 50 THR HG2 . 17816 1 307 . 1 1 50 50 THR HG22 H 1 0.956 0.003 . 1 . . . . 50 THR HG2 . 17816 1 308 . 1 1 50 50 THR HG23 H 1 0.956 0.003 . 1 . . . . 50 THR HG2 . 17816 1 309 . 1 1 51 51 VAL H H 1 8.493 0.002 . 1 . . . . 51 VAL HN . 17816 1 310 . 1 1 51 51 VAL HA H 1 4.262 0.002 . 1 . . . . 51 VAL HA . 17816 1 311 . 1 1 51 51 VAL HB H 1 1.684 0.004 . 1 . . . . 51 VAL HB . 17816 1 312 . 1 1 51 51 VAL HG11 H 1 0.819 0.004 . 1 . . . . 51 VAL HG1 . 17816 1 313 . 1 1 51 51 VAL HG12 H 1 0.819 0.004 . 1 . . . . 51 VAL HG1 . 17816 1 314 . 1 1 51 51 VAL HG13 H 1 0.819 0.004 . 1 . . . . 51 VAL HG1 . 17816 1 315 . 1 1 51 51 VAL HG21 H 1 0.470 0.002 . 1 . . . . 51 VAL HG2 . 17816 1 316 . 1 1 51 51 VAL HG22 H 1 0.470 0.002 . 1 . . . . 51 VAL HG2 . 17816 1 317 . 1 1 51 51 VAL HG23 H 1 0.470 0.002 . 1 . . . . 51 VAL HG2 . 17816 1 318 . 1 1 52 52 GLY H H 1 8.162 0.004 . 1 . . . . 52 GLY HN . 17816 1 319 . 1 1 52 52 GLY HA2 H 1 3.501 0.003 . 1 . . . . 52 GLY HA2 . 17816 1 320 . 1 1 52 52 GLY HA3 H 1 4.114 0.005 . 1 . . . . 52 GLY HA3 . 17816 1 321 . 1 1 53 53 ARG H H 1 7.390 0.004 . 1 . . . . 53 ARG HN . 17816 1 322 . 1 1 53 53 ARG HA H 1 4.110 0.003 . 1 . . . . 53 ARG HA . 17816 1 323 . 1 1 53 53 ARG HB2 H 1 1.682 0.005 . 2 . . . . 53 ARG HB2 . 17816 1 324 . 1 1 53 53 ARG HB3 H 1 1.333 0.008 . 2 . . . . 53 ARG HB3 . 17816 1 325 . 1 1 53 53 ARG HG2 H 1 1.185 0.005 . 2 . . . . 53 ARG HG2 . 17816 1 326 . 1 1 53 53 ARG HG3 H 1 1.081 0.006 . 2 . . . . 53 ARG HG3 . 17816 1 327 . 1 1 53 53 ARG HD2 H 1 2.919 0.009 . 2 . . . . 53 ARG HD2 . 17816 1 328 . 1 1 53 53 ARG HD3 H 1 2.564 0.008 . 2 . . . . 53 ARG HD3 . 17816 1 329 . 1 1 53 53 ARG HE H 1 7.050 0.012 . 1 . . . . 53 ARG HE . 17816 1 330 . 1 1 54 54 ASN H H 1 8.246 0.006 . 1 . . . . 54 ASN HN . 17816 1 331 . 1 1 54 54 ASN HA H 1 4.822 0.013 . 1 . . . . 54 ASN HA . 17816 1 332 . 1 1 54 54 ASN HB2 H 1 2.575 0.005 . 2 . . . . 54 ASN HB2 . 17816 1 333 . 1 1 54 54 ASN HB3 H 1 2.313 0.002 . 2 . . . . 54 ASN HB3 . 17816 1 334 . 1 1 54 54 ASN HD21 H 1 7.477 0.004 . 1 . . . . 54 ASN HD21 . 17816 1 335 . 1 1 54 54 ASN HD22 H 1 6.792 0.001 . 1 . . . . 54 ASN HD22 . 17816 1 336 . 1 1 55 55 LEU H H 1 8.228 0.002 . 1 . . . . 55 LEU HN . 17816 1 337 . 1 1 55 55 LEU HA H 1 3.722 0.004 . 1 . . . . 55 LEU HA . 17816 1 338 . 1 1 55 55 LEU HB2 H 1 1.574 0.005 . 1 . . . . 55 LEU HB2 . 17816 1 339 . 1 1 55 55 LEU HB3 H 1 1.341 0.002 . 1 . . . . 55 LEU HB3 . 17816 1 340 . 1 1 55 55 LEU HG H 1 1.517 0.001 . 1 . . . . 55 LEU HG . 17816 1 341 . 1 1 55 55 LEU HD11 H 1 0.713 0.003 . 1 . . . . 55 LEU HD1 . 17816 1 342 . 1 1 55 55 LEU HD12 H 1 0.713 0.003 . 1 . . . . 55 LEU HD1 . 17816 1 343 . 1 1 55 55 LEU HD13 H 1 0.713 0.003 . 1 . . . . 55 LEU HD1 . 17816 1 344 . 1 1 56 56 THR H H 1 7.807 0.006 . 1 . . . . 56 THR HN . 17816 1 345 . 1 1 56 56 THR HA H 1 4.075 0.004 . 1 . . . . 56 THR HA . 17816 1 346 . 1 1 56 56 THR HB H 1 4.242 0.004 . 1 . . . . 56 THR HB . 17816 1 347 . 1 1 56 56 THR HG21 H 1 0.908 0.005 . 1 . . . . 56 THR QG2 . 17816 1 348 . 1 1 56 56 THR HG22 H 1 0.908 0.005 . 1 . . . . 56 THR QG2 . 17816 1 349 . 1 1 56 56 THR HG23 H 1 0.908 0.005 . 1 . . . . 56 THR QG2 . 17816 1 350 . 1 1 57 57 GLU H H 1 7.557 0.003 . 1 . . . . 57 GLU HN . 17816 1 351 . 1 1 57 57 GLU HA H 1 4.012 0.004 . 1 . . . . 57 GLU HA . 17816 1 352 . 1 1 57 57 GLU HB2 H 1 1.866 0.007 . 2 . . . . 57 GLU HB2 . 17816 1 353 . 1 1 57 57 GLU HB3 H 1 1.866 0.007 . 2 . . . . 57 GLU HB3 . 17816 1 354 . 1 1 57 57 GLU HG2 H 1 2.130 0.010 . 2 . . . . 57 GLU HG2 . 17816 1 355 . 1 1 57 57 GLU HG3 H 1 2.130 0.010 . 2 . . . . 57 GLU HG3 . 17816 1 356 . 1 1 58 58 LYS H H 1 8.213 0.003 . 1 . . . . 58 LYS HN . 17816 1 357 . 1 1 58 58 LYS HA H 1 4.466 0.005 . 1 . . . . 58 LYS HA . 17816 1 358 . 1 1 58 58 LYS HB2 H 1 1.702 0.003 . 1 . . . . 58 LYS HB2 . 17816 1 359 . 1 1 58 58 LYS HB3 H 1 1.557 0.003 . 1 . . . . 58 LYS HB3 . 17816 1 360 . 1 1 58 58 LYS HG2 H 1 1.310 0.005 . 2 . . . . 58 LYS HG2 . 17816 1 361 . 1 1 58 58 LYS HG3 H 1 1.187 0.003 . 2 . . . . 58 LYS HG3 . 17816 1 362 . 1 1 58 58 LYS HD2 H 1 1.136 0.017 . 2 . . . . 58 LYS HD2 . 17816 1 363 . 1 1 58 58 LYS HD3 H 1 1.407 0.005 . 2 . . . . 58 LYS HD3 . 17816 1 364 . 1 1 58 58 LYS HE2 H 1 2.715 0.006 . 2 . . . . 58 LYS HE2 . 17816 1 365 . 1 1 59 59 ALA H H 1 8.326 0.003 . 1 . . . . 59 ALA HN . 17816 1 366 . 1 1 59 59 ALA HA H 1 5.087 0.004 . 1 . . . . 59 ALA HA . 17816 1 367 . 1 1 59 59 ALA HB1 H 1 0.308 0.003 . 1 . . . . 59 ALA HB . 17816 1 368 . 1 1 59 59 ALA HB2 H 1 0.308 0.003 . 1 . . . . 59 ALA HB . 17816 1 369 . 1 1 59 59 ALA HB3 H 1 0.308 0.003 . 1 . . . . 59 ALA HB . 17816 1 370 . 1 1 60 60 SER H H 1 8.285 0.004 . 1 . . . . 60 SER HN . 17816 1 371 . 1 1 60 60 SER HA H 1 4.227 0.004 . 1 . . . . 60 SER HA . 17816 1 372 . 1 1 60 60 SER HB2 H 1 3.250 0.004 . 1 . . . . 60 SER HB2 . 17816 1 373 . 1 1 60 60 SER HB3 H 1 3.387 0.003 . 1 . . . . 60 SER HB3 . 17816 1 374 . 1 1 61 61 PHE H H 1 8.015 0.002 . 1 . . . . 61 PHE HN . 17816 1 375 . 1 1 61 61 PHE HA H 1 4.718 0.012 . 1 . . . . 61 PHE HA . 17816 1 376 . 1 1 61 61 PHE HB2 H 1 2.370 0.006 . 1 . . . . 61 PHE HB2 . 17816 1 377 . 1 1 61 61 PHE HB3 H 1 2.662 0.004 . 1 . . . . 61 PHE HB3 . 17816 1 378 . 1 1 61 61 PHE HD1 H 1 6.757 0.005 . 3 . . . . 61 PHE HD1 . 17816 1 379 . 1 1 61 61 PHE HD2 H 1 6.757 0.005 . 3 . . . . 61 PHE HD2 . 17816 1 380 . 1 1 61 61 PHE HE1 H 1 6.883 0.004 . 3 . . . . 61 PHE HE1 . 17816 1 381 . 1 1 61 61 PHE HE2 H 1 6.883 0.004 . 3 . . . . 61 PHE HE2 . 17816 1 382 . 1 1 61 61 PHE HZ H 1 5.625 0.006 . 1 . . . . 61 PHE HZ . 17816 1 383 . 1 1 62 62 TYR H H 1 9.044 0.004 . 1 . . . . 62 TYR HN . 17816 1 384 . 1 1 62 62 TYR HA H 1 4.737 0.005 . 1 . . . . 62 TYR HA . 17816 1 385 . 1 1 62 62 TYR HB2 H 1 2.236 0.002 . 1 . . . . 62 TYR HB2 . 17816 1 386 . 1 1 62 62 TYR HB3 H 1 2.871 0.004 . 1 . . . . 62 TYR HB3 . 17816 1 387 . 1 1 62 62 TYR HD1 H 1 6.571 0.005 . 3 . . . . 62 TYR HD1 . 17816 1 388 . 1 1 62 62 TYR HD2 H 1 6.571 0.005 . 3 . . . . 62 TYR HD2 . 17816 1 389 . 1 1 62 62 TYR HE1 H 1 6.329 0.005 . 3 . . . . 62 TYR HE1 . 17816 1 390 . 1 1 62 62 TYR HE2 H 1 6.329 0.005 . 3 . . . . 62 TYR HE2 . 17816 1 391 . 1 1 63 63 TYR H H 1 7.496 0.008 . 1 . . . . 63 TYR HN . 17816 1 392 . 1 1 63 63 TYR HA H 1 4.901 0.007 . 1 . . . . 63 TYR HA . 17816 1 393 . 1 1 63 63 TYR HB2 H 1 1.879 0.002 . 2 . . . . 63 TYR HB2 . 17816 1 394 . 1 1 63 63 TYR HB3 H 1 1.582 0.005 . 2 . . . . 63 TYR HB3 . 17816 1 395 . 1 1 63 63 TYR HD1 H 1 4.684 0.015 . 3 . . . . 63 TYR HD1 . 17816 1 396 . 1 1 63 63 TYR HD2 H 1 4.684 0.015 . 3 . . . . 63 TYR HD2 . 17816 1 397 . 1 1 63 63 TYR HE1 H 1 5.974 0.002 . 3 . . . . 63 TYR HE1 . 17816 1 398 . 1 1 63 63 TYR HE2 H 1 5.974 0.002 . 3 . . . . 63 TYR HE2 . 17816 1 399 . 1 1 64 64 ASN H H 1 8.298 0.002 . 1 . . . . 64 ASN HN . 17816 1 400 . 1 1 64 64 ASN HA H 1 4.398 0.004 . 1 . . . . 64 ASN HA . 17816 1 401 . 1 1 64 64 ASN HB2 H 1 2.503 0.005 . 2 . . . . 64 ASN HB2 . 17816 1 402 . 1 1 64 64 ASN HB3 H 1 2.431 0.007 . 2 . . . . 64 ASN HB3 . 17816 1 403 . 1 1 64 64 ASN HD21 H 1 7.146 0.003 . 1 . . . . 64 ASN HD21 . 17816 1 404 . 1 1 64 64 ASN HD22 H 1 6.401 0.005 . 1 . . . . 64 ASN HD22 . 17816 1 405 . 1 1 65 65 PHE H H 1 7.750 0.006 . 1 . . . . 65 PHE HN . 17816 1 406 . 1 1 65 65 PHE HA H 1 4.853 0.005 . 1 . . . . 65 PHE HA . 17816 1 407 . 1 1 65 65 PHE HB2 H 1 2.840 0.005 . 2 . . . . 65 PHE HB2 . 17816 1 408 . 1 1 65 65 PHE HB3 H 1 2.455 0.005 . 2 . . . . 65 PHE HB3 . 17816 1 409 . 1 1 65 65 PHE HD1 H 1 6.844 0.004 . 3 . . . . 65 PHE HD1 . 17816 1 410 . 1 1 65 65 PHE HD2 H 1 6.844 0.000 . 3 . . . . 65 PHE HD2 . 17816 1 411 . 1 1 65 65 PHE HE1 H 1 7.180 0.003 . 3 . . . . 65 PHE HE1 . 17816 1 412 . 1 1 65 65 PHE HE2 H 1 7.180 0.007 . 3 . . . . 65 PHE HE2 . 17816 1 413 . 1 1 65 65 PHE HZ H 1 7.125 0.005 . 1 . . . . 65 PHE HZ . 17816 1 414 . 1 1 66 66 TRP H H 1 7.755 0.004 . 1 . . . . 66 TRP HN . 17816 1 415 . 1 1 66 66 TRP HA H 1 4.264 0.003 . 1 . . . . 66 TRP HA . 17816 1 416 . 1 1 66 66 TRP HB2 H 1 2.839 0.006 . 1 . . . . 66 TRP HB2 . 17816 1 417 . 1 1 66 66 TRP HB3 H 1 3.187 0.002 . 1 . . . . 66 TRP HB3 . 17816 1 418 . 1 1 66 66 TRP HD1 H 1 6.842 0.004 . 1 . . . . 66 TRP HD1 . 17816 1 419 . 1 1 66 66 TRP HE1 H 1 9.943 0.006 . 1 . . . . 66 TRP HE1 . 17816 1 420 . 1 1 66 66 TRP HE3 H 1 6.695 0.007 . 1 . . . . 66 TRP HE3 . 17816 1 421 . 1 1 66 66 TRP HZ2 H 1 6.929 0.005 . 1 . . . . 66 TRP HZ2 . 17816 1 422 . 1 1 66 66 TRP HZ3 H 1 6.568 0.012 . 1 . . . . 66 TRP HZ3 . 17816 1 423 . 1 1 66 66 TRP HH2 H 1 6.606 0.006 . 1 . . . . 66 TRP HH2 . 17816 1 stop_ save_