data_16452 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16452 _Entry.Title ; NMR structure of the C-terminal domain of pUL89 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-08-18 _Entry.Accession_date 2009-08-18 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Structure of the C-terminal domain of pUL89 from human cytomegalovirus terminase complex' _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 Anthony Couvreux . . . 16452 2 Sebastien Hantz . . . 16452 3 Rodrigue Marquant . . . 16452 4 Gael Champier . . . 16452 5 Sophie Alain . . . 16452 6 Nelly Morellet . . . 16452 7 Serge Bouaziz . . . 16452 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' . 16452 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HCMV . 16452 NMR . 16452 pUL89 . 16452 Terminase . 16452 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16452 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 461 16452 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 . . 2012-08-03 2009-08-18 original author . 16452 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KN8 'BMRB Entry Tracking System' 16452 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16452 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16846228 _Citation.Full_citation . _Citation.Title 'Identification of the Interaction Domain of the Small Terminase Subunit pUL89 with the Large Subunit pUL56 of Human Cytomegalovirus' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 29 _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 8855 _Citation.Page_last 8863 _Citation.Year 2006 _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 Corina Thoma . . . 16452 1 2 Eva Borst . . . 16452 1 3 Martin Messerle . . . 16452 1 4 Manuela Rieger . . . 16452 1 5 Jae-Seon Hwang . . . 16452 1 6 Elke Bogner . . . 16452 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16452 _Assembly.ID 1 _Assembly.Name pUL89 _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 pUL89-Cter 1 $pUL89-Cter A . yes native no no . . . 16452 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pUL89-Cter _Entity.Sf_category entity _Entity.Sf_framecode pUL89-Cter _Entity.Entry_ID 16452 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pUL89-Cter _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 ; DQNHIEQPFYLMGRDKALAV EQFISRFNSGYIKASQELVS YTIKLSHDPIEYLLEQIQNL HRVTLAEG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Original sequence extends from D568 to G635 and has been numbered from D1 to G68 for the NMR studies' _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 68 _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 7916.990 _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 2KN8 . "Nmr Structure Of The C-Terminal Domain Of Pul89" . . . . . 100.00 68 100.00 100.00 2.47e-41 . . . . 16452 1 2 no PDB 3N4P . "Human Cytomegalovirus Terminase Nuclease Domain" . . . . . 100.00 279 100.00 100.00 2.13e-39 . . . . 16452 1 3 no PDB 3N4Q . "Human Cytomegalovirus Terminase Nuclease Domain, Mn Soaked" . . . . . 100.00 279 100.00 100.00 2.13e-39 . . . . 16452 1 4 no EMBL CAA35363 . "HCMVUL89 [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 9.08e-38 . . . . 16452 1 5 no GB AAC40814 . "UL89 protein [human herpesvirus 5]" . . . . . 100.00 378 100.00 100.00 5.99e-39 . . . . 16452 1 6 no GB AAR31641 . "DNA packaging terminase subunit 1 [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 9.27e-38 . . . . 16452 1 7 no GB AAS48974 . "UL89 [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 9.27e-38 . . . . 16452 1 8 no GB ABF47048 . "DNA cleavage and packaging protein large subunit [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 8.99e-38 . . . . 16452 1 9 no GB ABF47049 . "DNA cleavage and packaging protein large subunit [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 9.27e-38 . . . . 16452 1 10 no REF YP_081537 . "DNA packaging terminase subunit 1 [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 9.27e-38 . . . . 16452 1 11 no SP F5HCU8 . "RecName: Full=Tripartite terminase subunit UL15 homolog; AltName: Full=DNA-packaging protein UL89; AltName: Full=Terminase larg" . . . . . 100.00 674 100.00 100.00 9.27e-38 . . . . 16452 1 12 no SP P16732 . "RecName: Full=Tripartite terminase subunit UL15 homolog; AltName: Full=DNA-packaging protein UL89; AltName: Full=Terminase larg" . . . . . 100.00 674 100.00 100.00 9.08e-38 . . . . 16452 1 13 no TPG DAA00186 . "TPA: DNA packaging terminase subunit 1 [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 9.08e-38 . . . . 16452 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 . ASP . 16452 1 2 . GLN . 16452 1 3 . ASN . 16452 1 4 . HIS . 16452 1 5 . ILE . 16452 1 6 . GLU . 16452 1 7 . GLN . 16452 1 8 . PRO . 16452 1 9 . PHE . 16452 1 10 . TYR . 16452 1 11 . LEU . 16452 1 12 . MET . 16452 1 13 . GLY . 16452 1 14 . ARG . 16452 1 15 . ASP . 16452 1 16 . LYS . 16452 1 17 . ALA . 16452 1 18 . LEU . 16452 1 19 . ALA . 16452 1 20 . VAL . 16452 1 21 . GLU . 16452 1 22 . GLN . 16452 1 23 . PHE . 16452 1 24 . ILE . 16452 1 25 . SER . 16452 1 26 . ARG . 16452 1 27 . PHE . 16452 1 28 . ASN . 16452 1 29 . SER . 16452 1 30 . GLY . 16452 1 31 . TYR . 16452 1 32 . ILE . 16452 1 33 . LYS . 16452 1 34 . ALA . 16452 1 35 . SER . 16452 1 36 . GLN . 16452 1 37 . GLU . 16452 1 38 . LEU . 16452 1 39 . VAL . 16452 1 40 . SER . 16452 1 41 . TYR . 16452 1 42 . THR . 16452 1 43 . ILE . 16452 1 44 . LYS . 16452 1 45 . LEU . 16452 1 46 . SER . 16452 1 47 . HIS . 16452 1 48 . ASP . 16452 1 49 . PRO . 16452 1 50 . ILE . 16452 1 51 . GLU . 16452 1 52 . TYR . 16452 1 53 . LEU . 16452 1 54 . LEU . 16452 1 55 . GLU . 16452 1 56 . GLN . 16452 1 57 . ILE . 16452 1 58 . GLN . 16452 1 59 . ASN . 16452 1 60 . LEU . 16452 1 61 . HIS . 16452 1 62 . ARG . 16452 1 63 . VAL . 16452 1 64 . THR . 16452 1 65 . LEU . 16452 1 66 . ALA . 16452 1 67 . GLU . 16452 1 68 . GLY . 16452 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 . ASP 1 1 16452 1 . GLN 2 2 16452 1 . ASN 3 3 16452 1 . HIS 4 4 16452 1 . ILE 5 5 16452 1 . GLU 6 6 16452 1 . GLN 7 7 16452 1 . PRO 8 8 16452 1 . PHE 9 9 16452 1 . TYR 10 10 16452 1 . LEU 11 11 16452 1 . MET 12 12 16452 1 . GLY 13 13 16452 1 . ARG 14 14 16452 1 . ASP 15 15 16452 1 . LYS 16 16 16452 1 . ALA 17 17 16452 1 . LEU 18 18 16452 1 . ALA 19 19 16452 1 . VAL 20 20 16452 1 . GLU 21 21 16452 1 . GLN 22 22 16452 1 . PHE 23 23 16452 1 . ILE 24 24 16452 1 . SER 25 25 16452 1 . ARG 26 26 16452 1 . PHE 27 27 16452 1 . ASN 28 28 16452 1 . SER 29 29 16452 1 . GLY 30 30 16452 1 . TYR 31 31 16452 1 . ILE 32 32 16452 1 . LYS 33 33 16452 1 . ALA 34 34 16452 1 . SER 35 35 16452 1 . GLN 36 36 16452 1 . GLU 37 37 16452 1 . LEU 38 38 16452 1 . VAL 39 39 16452 1 . SER 40 40 16452 1 . TYR 41 41 16452 1 . THR 42 42 16452 1 . ILE 43 43 16452 1 . LYS 44 44 16452 1 . LEU 45 45 16452 1 . SER 46 46 16452 1 . HIS 47 47 16452 1 . ASP 48 48 16452 1 . PRO 49 49 16452 1 . ILE 50 50 16452 1 . GLU 51 51 16452 1 . TYR 52 52 16452 1 . LEU 53 53 16452 1 . LEU 54 54 16452 1 . GLU 55 55 16452 1 . GLN 56 56 16452 1 . ILE 57 57 16452 1 . GLN 58 58 16452 1 . ASN 59 59 16452 1 . LEU 60 60 16452 1 . HIS 61 61 16452 1 . ARG 62 62 16452 1 . VAL 63 63 16452 1 . THR 64 64 16452 1 . LEU 65 65 16452 1 . ALA 66 66 16452 1 . GLU 67 67 16452 1 . GLY 68 68 16452 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 16452 _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 $pUL89-Cter . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16452 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 16452 _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 $pUL89-Cter . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16452 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16452 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N and 13C labelled amino acids L578, V587, V606, L620, L621 have been incorporated during chemical synthesis' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H2O / 50% acetonitril (v/v)' _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 pUL89-Cter 'natural abundance' . . 1 $pUL89-Cter . . 0.8 . . mM . . . . 16452 1 2 H2O 'natural abundance' . . . . . . 50 . . % . . . . 16452 1 3 acetonitril 'natural abundance' . . . . . . 50 . . % . . . . 16452 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 16452 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.2 . pH 16452 1 pressure 1 . atm 16452 1 temperature 283 . K 16452 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16452 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.19 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16452 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16452 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16452 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16452 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'equipped with Bruker Cryo-probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16452 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 600 . . . 16452 1 2 spectrometer_2 Bruker DMX . 600 'equipped with Bruker Cryo-probe' . . 16452 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 16452 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16452 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16452 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16452 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16452 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16452 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16452 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 16452 _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 water protons . . . . ppm 4.928 internal direct 1.0 . . . . . . . . . 16452 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 16452 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16452 1 2 '2D DQF-COSY' . . . 16452 1 3 '2D 1H-1H NOESY' . . . 16452 1 4 '2D 1H-1H TOCSY' . . . 16452 1 5 '3D 1H-15N NOESY' . . . 16452 1 6 '3D 1H-15N TOCSY' . . . 16452 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $X-PLOR_NIH . . 16452 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 ASP HA H 1 4.132 0.0 . 1 . . . . 1 ASP HA . 16452 1 2 . 1 1 1 1 ASP HB2 H 1 2.812 0.0 . . . . . . 1 ASP HB2 . 16452 1 3 . 1 1 1 1 ASP HB3 H 1 2.761 0.0 . 2 . . . . 1 ASP HB3 . 16452 1 4 . 1 1 2 2 GLN HA H 1 4.169 0.0 . 1 . . . . 2 GLN HA . 16452 1 5 . 1 1 2 2 GLN HB2 H 1 1.981 0.0 . . . . . . 2 GLN HB2 . 16452 1 6 . 1 1 2 2 GLN HB3 H 1 1.868 0.0 . 2 . . . . 2 GLN HB3 . 16452 1 7 . 1 1 2 2 GLN HG2 H 1 2.237 0.0 . . . . . . 2 GLN HG2 . 16452 1 8 . 1 1 2 2 GLN H H 1 8.694 0.0 . . . . . . 2 GLN HN . 16452 1 9 . 1 1 3 3 ASN HA H 1 4.508 0.0 . 1 . . . . 3 ASN HA . 16452 1 10 . 1 1 3 3 ASN HB2 H 1 2.597 0.0 . . . . . . 3 ASN HB2 . 16452 1 11 . 1 1 3 3 ASN H H 1 8.158 0.0 . . . . . . 3 ASN HN . 16452 1 12 . 1 1 3 3 ASN HD21 H 1 7.547 0.0 . . . . . . 3 ASN HD21 . 16452 1 13 . 1 1 3 3 ASN HD22 H 1 6.734 0.0 . . . . . . 3 ASN HD22 . 16452 1 14 . 1 1 4 4 HIS HA H 1 4.589 0.0 . 1 . . . . 4 HIS HA . 16452 1 15 . 1 1 4 4 HIS HB2 H 1 3.188 0.0 . . . . . . 4 HIS HB2 . 16452 1 16 . 1 1 4 4 HIS HB3 H 1 2.994 0.0 . 2 . . . . 4 HIS HB3 . 16452 1 17 . 1 1 4 4 HIS HD2 H 1 7.179 0.0 . . . . . . 4 HIS HD2 . 16452 1 18 . 1 1 4 4 HIS HE1 H 1 8.490 0.0 . . . . . . 4 HIS HE1 . 16452 1 19 . 1 1 4 4 HIS H H 1 8.020 0.0 . . . . . . 4 HIS HN . 16452 1 20 . 1 1 5 5 ILE HA H 1 4.017 0.0 . 1 . . . . 5 ILE HA . 16452 1 21 . 1 1 5 5 ILE HB H 1 1.750 0.0 . 1 . . . . 5 ILE HB . 16452 1 22 . 1 1 5 5 ILE HD12 H 1 0.7917 0.0 . . . . . . 5 ILE HD . 16452 1 23 . 1 1 5 5 ILE HD11 H 1 0.7917 0.0 . . . . . . 5 ILE HD . 16452 1 24 . 1 1 5 5 ILE HD13 H 1 0.7917 0.0 . . . . . . 5 ILE HD . 16452 1 25 . 1 1 5 5 ILE HG13 H 1 1.077 0.0 . . . . . . 5 ILE HG13 . 16452 1 26 . 1 1 5 5 ILE HG12 H 1 1.077 0.0 . . . . . . 5 ILE HG12 . 16452 1 27 . 1 1 5 5 ILE H H 1 7.956 0.0 . . . . . . 5 ILE HN . 16452 1 28 . 1 1 6 6 GLU HA H 1 4.255 0.0 . 1 . . . . 6 GLU HA . 16452 1 29 . 1 1 6 6 GLU HB2 H 1 1.970 0.0 . . . . . . 6 GLU HB2 . 16452 1 30 . 1 1 6 6 GLU HB3 H 1 1.836 0.0 . 2 . . . . 6 GLU HB3 . 16452 1 31 . 1 1 6 6 GLU HG2 H 1 2.285 0.0 . . . . . . 6 GLU HG2 . 16452 1 32 . 1 1 6 6 GLU H H 1 8.174 0.0 . . . . . . 6 GLU HN . 16452 1 33 . 1 1 7 7 GLN HA H 1 4.470 0.0 . 1 . . . . 7 GLN HA . 16452 1 34 . 1 1 7 7 GLN HB2 H 1 1.972 0.0 . . . . . . 7 GLN HB2 . 16452 1 35 . 1 1 7 7 GLN HB3 H 1 1.815 0.0 . 2 . . . . 7 GLN HB3 . 16452 1 36 . 1 1 7 7 GLN HG2 H 1 2.250 0.0 . . . . . . 7 GLN HG2 . 16452 1 37 . 1 1 7 7 GLN H H 1 8.009 0.0 . . . . . . 7 GLN HN . 16452 1 38 . 1 1 7 7 GLN HE21 H 1 7.321 0.0 . . . . . . 7 GLN HE21 . 16452 1 39 . 1 1 7 7 GLN HE22 H 1 6.620 0.0 . . . . . . 7 GLN HE22 . 16452 1 40 . 1 1 8 8 PRO HA H 1 4.213 0.0 . 1 . . . . 8 PRO HA . 16452 1 41 . 1 1 8 8 PRO HB2 H 1 2.065 0.0 . . . . . . 8 PRO HB2 . 16452 1 42 . 1 1 8 8 PRO HB3 H 1 1.510 0.0 . 2 . . . . 8 PRO HB3 . 16452 1 43 . 1 1 8 8 PRO HD2 H 1 3.624 0.0 . . . . . . 8 PRO HD1 . 16452 1 44 . 1 1 8 8 PRO HD3 H 1 3.542 0.0 . 2 . . . . 8 PRO HD2 . 16452 1 45 . 1 1 8 8 PRO HG2 H 1 1.980 0.0 . . . . . . 8 PRO HG1 . 16452 1 46 . 1 1 8 8 PRO HG3 H 1 1.780 0.0 . 2 . . . . 8 PRO HG2 . 16452 1 47 . 1 1 9 9 PHE HA H 1 4.342 0.0 . 1 . . . . 9 PHE HA . 16452 1 48 . 1 1 9 9 PHE HB2 H 1 2.966 0.0 . . . . . . 9 PHE HB2 . 16452 1 49 . 1 1 9 9 PHE HD2 H 1 7.081 0.0 . 3 . . . . 9 PHE HD . 16452 1 50 . 1 1 9 9 PHE HD1 H 1 7.081 0.0 . 3 . . . . 9 PHE HD . 16452 1 51 . 1 1 9 9 PHE HE1 H 1 7.243 0.0 . 3 . . . . 9 PHE HE . 16452 1 52 . 1 1 9 9 PHE HE2 H 1 7.243 0.0 . 3 . . . . 9 PHE HE . 16452 1 53 . 1 1 9 9 PHE H H 1 7.898 0.0 . . . . . . 9 PHE HN . 16452 1 54 . 1 1 10 10 TYR HA H 1 4.281 0.0 . 1 . . . . 10 TYR HA . 16452 1 55 . 1 1 10 10 TYR HB2 H 1 2.932 0.0 . . . . . . 10 TYR HB2 . 16452 1 56 . 1 1 10 10 TYR HD1 H 1 6.979 0.0 . 3 . . . . 10 TYR HD . 16452 1 57 . 1 1 10 10 TYR HD2 H 1 6.979 0.0 . 3 . . . . 10 TYR HD . 16452 1 58 . 1 1 10 10 TYR HE2 H 1 6.711 0.0 . 3 . . . . 10 TYR HE . 16452 1 59 . 1 1 10 10 TYR HE1 H 1 6.711 0.0 . 3 . . . . 10 TYR HE . 16452 1 60 . 1 1 10 10 TYR H H 1 7.523 0.0 . . . . . . 10 TYR HN . 16452 1 61 . 1 1 11 11 LEU HA H 1 4.082 0.0 . 1 . . . . 11 LEU HA . 16452 1 62 . 1 1 11 11 LEU HB2 H 1 1.527 0.0 . . . . . . 11 LEU HB2 . 16452 1 63 . 1 1 11 11 LEU HB3 H 1 1.442 0.0 . 2 . . . . 11 LEU HB3 . 16452 1 64 . 1 1 11 11 LEU HD21 H 1 0.7973 0.0 . . . . . . 11 LEU HD21 . 16452 1 65 . 1 1 11 11 LEU HD22 H 1 0.7973 0.0 . . . . . . 11 LEU HD22 . 16452 1 66 . 1 1 11 11 LEU HD23 H 1 0.7973 0.0 . . . . . . 11 LEU HD23 . 16452 1 67 . 1 1 11 11 LEU HG H 1 1.421 0.0 . 1 . . . . 11 LEU HG . 16452 1 68 . 1 1 11 11 LEU H H 1 7.665 0.0 . . . . . . 11 LEU HN . 16452 1 69 . 1 1 12 12 MET HA H 1 4.210 0.0 . 1 . . . . 12 MET HA . 16452 1 70 . 1 1 12 12 MET HB2 H 1 1.974 0.0 . . . . . . 12 MET HB2 . 16452 1 71 . 1 1 12 12 MET HG2 H 1 2.529 0.0 . . . . . . 12 MET HG1 . 16452 1 72 . 1 1 12 12 MET HG3 H 1 2.441 0.0 . 2 . . . . 12 MET HG2 . 16452 1 73 . 1 1 12 12 MET H H 1 7.823 0.0 . . . . . . 12 MET HN . 16452 1 74 . 1 1 13 13 GLY HA2 H 1 3.841 0.0 . . . . . . 13 GLY HA1 . 16452 1 75 . 1 1 13 13 GLY HA3 H 1 3.791 0.0 . 2 . . . . 13 GLY HA2 . 16452 1 76 . 1 1 13 13 GLY H H 1 8.055 0.0 . . . . . . 13 GLY HN . 16452 1 77 . 1 1 14 14 ARG HA H 1 3.986 0.0 . 1 . . . . 14 ARG HA . 16452 1 78 . 1 1 14 14 ARG HB2 H 1 1.763 0.0 . . . . . . 14 ARG HB2 . 16452 1 79 . 1 1 14 14 ARG HB3 H 1 1.706 0.0 . 2 . . . . 14 ARG HB3 . 16452 1 80 . 1 1 14 14 ARG HD2 H 1 3.065 0.0 . 2 . . . . 14 ARG HD . 16452 1 81 . 1 1 14 14 ARG HD3 H 1 3.065 0.0 . 2 . . . . 14 ARG HD . 16452 1 82 . 1 1 14 14 ARG HG2 H 1 1.586 0.0 . . . . . . 14 ARG HG1 . 16452 1 83 . 1 1 14 14 ARG HG3 H 1 1.470 0.0 . 2 . . . . 14 ARG HG2 . 16452 1 84 . 1 1 14 14 ARG H H 1 8.081 0.0 . . . . . . 14 ARG HN . 16452 1 85 . 1 1 14 14 ARG HH11 H 1 7.143 0.0 . . . . . . 14 ARG HH11 . 16452 1 86 . 1 1 15 15 ASP HA H 1 4.344 0.0 . 1 . . . . 15 ASP HA . 16452 1 87 . 1 1 15 15 ASP HB2 H 1 2.678 0.0 . . . . . . 15 ASP HB2 . 16452 1 88 . 1 1 15 15 ASP H H 1 8.291 0.0 . . . . . . 15 ASP HN . 16452 1 89 . 1 1 16 16 LYS HA H 1 3.986 0.0 . 1 . . . . 16 LYS HA . 16452 1 90 . 1 1 16 16 LYS HB2 H 1 1.762 0.0 . . . . . . 16 LYS HB2 . 16452 1 91 . 1 1 16 16 LYS HD3 H 1 1.546 0.0 . . . . . . 16 LYS HD3 . 16452 1 92 . 1 1 16 16 LYS HD2 H 1 1.546 0.0 . . . . . . 16 LYS HD2 . 16452 1 93 . 1 1 16 16 LYS HE2 H 1 2.833 0.0 . 2 . . . . 16 LYS HE . 16452 1 94 . 1 1 16 16 LYS HE3 H 1 2.833 0.0 . 2 . . . . 16 LYS HE . 16452 1 95 . 1 1 16 16 LYS HG2 H 1 1.395 0.0 . . . . . . 16 LYS HG1 . 16452 1 96 . 1 1 16 16 LYS HG3 H 1 1.307 0.0 . 2 . . . . 16 LYS HG2 . 16452 1 97 . 1 1 16 16 LYS H H 1 7.935 0.0 . . . . . . 16 LYS HN . 16452 1 98 . 1 1 17 17 ALA HA H 1 4.001 0.0 . 1 . . . . 17 ALA HA . 16452 1 99 . 1 1 17 17 ALA HB1 H 1 1.362 0.0 . 1 . . . . 17 ALA HB . 16452 1 100 . 1 1 17 17 ALA HB2 H 1 1.362 0.0 . 1 . . . . 17 ALA HB . 16452 1 101 . 1 1 17 17 ALA HB3 H 1 1.362 0.0 . 1 . . . . 17 ALA HB . 16452 1 102 . 1 1 17 17 ALA H H 1 7.923 0.0 . . . . . . 17 ALA HN . 16452 1 103 . 1 1 18 18 LEU HA H 1 4.006 0.0 . 1 . . . . 18 LEU HA . 16452 1 104 . 1 1 18 18 LEU HB2 H 1 1.691 0.0 . . . . . . 18 LEU HB2 . 16452 1 105 . 1 1 18 18 LEU HB3 H 1 1.557 0.0 . 2 . . . . 18 LEU HB3 . 16452 1 106 . 1 1 18 18 LEU HD11 H 1 0.8700 0.0 . 2 . . . . 18 LEU HD11 . 16452 1 107 . 1 1 18 18 LEU HD12 H 1 0.8700 0.0 . 2 . . . . 18 LEU HD12 . 16452 1 108 . 1 1 18 18 LEU HD13 H 1 0.8700 0.0 . 2 . . . . 18 LEU HD13 . 16452 1 109 . 1 1 18 18 LEU HD22 H 1 0.8240 0.0 . 2 . . . . 18 LEU HD22 . 16452 1 110 . 1 1 18 18 LEU HD23 H 1 0.8240 0.0 . 2 . . . . 18 LEU HD23 . 16452 1 111 . 1 1 18 18 LEU HD21 H 1 0.8240 0.0 . 2 . . . . 18 LEU HD21 . 16452 1 112 . 1 1 18 18 LEU H H 1 7.977 0.0 . . . . . . 18 LEU HN . 16452 1 113 . 1 1 19 19 ALA HA H 1 4.080 0.0 . 1 . . . . 19 ALA HA . 16452 1 114 . 1 1 19 19 ALA HB3 H 1 1.435 0.0 . 1 . . . . 19 ALA HB . 16452 1 115 . 1 1 19 19 ALA HB1 H 1 1.435 0.0 . 1 . . . . 19 ALA HB . 16452 1 116 . 1 1 19 19 ALA HB2 H 1 1.435 0.0 . 1 . . . . 19 ALA HB . 16452 1 117 . 1 1 19 19 ALA H H 1 7.765 0.0 . . . . . . 19 ALA HN . 16452 1 118 . 1 1 20 20 VAL HA H 1 3.685 0.0 . 1 . . . . 20 VAL HA . 16452 1 119 . 1 1 20 20 VAL HB H 1 2.149 0.0 . 1 . . . . 20 VAL HB . 16452 1 120 . 1 1 20 20 VAL HG13 H 1 0.9898 0.0 . 2 . . . . 20 VAL HG1 . 16452 1 121 . 1 1 20 20 VAL HG11 H 1 0.9898 0.0 . 2 . . . . 20 VAL HG1 . 16452 1 122 . 1 1 20 20 VAL HG12 H 1 0.9898 0.0 . 2 . . . . 20 VAL HG1 . 16452 1 123 . 1 1 20 20 VAL HG21 H 1 0.9177 0.0 . 2 . . . . 20 VAL HG2 . 16452 1 124 . 1 1 20 20 VAL HG22 H 1 0.9177 0.0 . 2 . . . . 20 VAL HG2 . 16452 1 125 . 1 1 20 20 VAL HG23 H 1 0.9177 0.0 . 2 . . . . 20 VAL HG2 . 16452 1 126 . 1 1 20 20 VAL H H 1 8.080 0.0 . . . . . . 20 VAL HN . 16452 1 127 . 1 1 21 21 GLU HA H 1 3.940 0.0 . 1 . . . . 21 GLU HA . 16452 1 128 . 1 1 21 21 GLU HB2 H 1 2.147 0.0 . . . . . . 21 GLU HB2 . 16452 1 129 . 1 1 21 21 GLU HG2 H 1 2.537 0.0 . . . . . . 21 GLU HG1 . 16452 1 130 . 1 1 21 21 GLU HG3 H 1 2.400 0.0 . 2 . . . . 21 GLU HG2 . 16452 1 131 . 1 1 21 21 GLU H H 1 8.171 0.0 . . . . . . 21 GLU HN . 16452 1 132 . 1 1 22 22 GLN HA H 1 3.946 0.0 . 1 . . . . 22 GLN HA . 16452 1 133 . 1 1 22 22 GLN HB2 H 1 2.154 0.0 . . . . . . 22 GLN HB2 . 16452 1 134 . 1 1 22 22 GLN HB3 H 1 1.999 0.0 . 2 . . . . 22 GLN HB3 . 16452 1 135 . 1 1 22 22 GLN HG2 H 1 2.452 0.0 . . . . . . 22 GLN HG1 . 16452 1 136 . 1 1 22 22 GLN HG3 H 1 2.285 0.0 . 2 . . . . 22 GLN HG2 . 16452 1 137 . 1 1 22 22 GLN H H 1 8.428 0.0 . . . . . . 22 GLN HN . 16452 1 138 . 1 1 22 22 GLN HE21 H 1 7.077 0.0 . . . . . . 22 GLN HE21 . 16452 1 139 . 1 1 22 22 GLN HE22 H 1 6.763 0.0 . . . . . . 22 GLN HE22 . 16452 1 140 . 1 1 23 23 PHE HA H 1 4.149 0.0 . 1 . . . . 23 PHE HA . 16452 1 141 . 1 1 23 23 PHE HB2 H 1 3.334 0.0 . . . . . . 23 PHE HB2 . 16452 1 142 . 1 1 23 23 PHE HB3 H 1 3.190 0.0 . 2 . . . . 23 PHE HB3 . 16452 1 143 . 1 1 23 23 PHE HD2 H 1 7.166 0.0 . 3 . . . . 23 PHE HD . 16452 1 144 . 1 1 23 23 PHE HD1 H 1 7.166 0.0 . 3 . . . . 23 PHE HD . 16452 1 145 . 1 1 23 23 PHE HE2 H 1 7.182 0.0 . 3 . . . . 23 PHE HE . 16452 1 146 . 1 1 23 23 PHE HE1 H 1 7.182 0.0 . 3 . . . . 23 PHE HE . 16452 1 147 . 1 1 23 23 PHE H H 1 8.120 0.0 . . . . . . 23 PHE HN . 16452 1 148 . 1 1 24 24 ILE HA H 1 3.588 0.0 . 1 . . . . 24 ILE HA . 16452 1 149 . 1 1 24 24 ILE HB H 1 1.913 0.0 . 1 . . . . 24 ILE HB . 16452 1 150 . 1 1 24 24 ILE HD11 H 1 0.8030 0.0 . . . . . . 24 ILE HD . 16452 1 151 . 1 1 24 24 ILE HD12 H 1 0.8030 0.0 . . . . . . 24 ILE HD . 16452 1 152 . 1 1 24 24 ILE HD13 H 1 0.8030 0.0 . . . . . . 24 ILE HD . 16452 1 153 . 1 1 24 24 ILE HG12 H 1 1.835 0.0 . . . . . . 24 ILE HG11 . 16452 1 154 . 1 1 24 24 ILE HG13 H 1 1.226 0.0 . 2 . . . . 24 ILE HG12 . 16452 1 155 . 1 1 24 24 ILE HG22 H 1 0.8884 0.0 . 1 . . . . 24 ILE HG2 . 16452 1 156 . 1 1 24 24 ILE HG21 H 1 0.8884 0.0 . 1 . . . . 24 ILE HG2 . 16452 1 157 . 1 1 24 24 ILE HG23 H 1 0.8884 0.0 . 1 . . . . 24 ILE HG2 . 16452 1 158 . 1 1 24 24 ILE H H 1 8.597 0.0 . . . . . . 24 ILE HN . 16452 1 159 . 1 1 25 25 SER HA H 1 4.189 0.0 . 1 . . . . 25 SER HA . 16452 1 160 . 1 1 25 25 SER HB2 H 1 3.920 0.0 . . . . . . 25 SER HB2 . 16452 1 161 . 1 1 25 25 SER HB3 H 1 3.885 0.0 . 2 . . . . 25 SER HB3 . 16452 1 162 . 1 1 25 25 SER H H 1 8.128 0.0 . . . . . . 25 SER HN . 16452 1 163 . 1 1 26 26 ARG HA H 1 3.959 0.0 . 1 . . . . 26 ARG HA . 16452 1 164 . 1 1 26 26 ARG HB2 H 1 1.683 0.0 . . . . . . 26 ARG HB2 . 16452 1 165 . 1 1 26 26 ARG HB3 H 1 1.623 0.0 . 2 . . . . 26 ARG HB3 . 16452 1 166 . 1 1 26 26 ARG HD2 H 1 2.999 0.0 . 2 . . . . 26 ARG HD . 16452 1 167 . 1 1 26 26 ARG HD3 H 1 2.999 0.0 . 2 . . . . 26 ARG HD . 16452 1 168 . 1 1 26 26 ARG HG2 H 1 1.410 0.0 . . . . . . 26 ARG HG2 . 16452 1 169 . 1 1 26 26 ARG H H 1 7.870 0.0 . . . . . . 26 ARG HN . 16452 1 170 . 1 1 26 26 ARG HH11 H 1 7.117 0.0 . . . . . . 26 ARG HH11 . 16452 1 171 . 1 1 27 27 PHE HA H 1 4.083 0.0 . 1 . . . . 27 PHE HA . 16452 1 172 . 1 1 27 27 PHE HB2 H 1 3.028 0.0 . . . . . . 27 PHE HB2 . 16452 1 173 . 1 1 27 27 PHE HB3 H 1 2.638 0.0 . 2 . . . . 27 PHE HB3 . 16452 1 174 . 1 1 27 27 PHE HD2 H 1 7.096 0.0 . 3 . . . . 27 PHE HD . 16452 1 175 . 1 1 27 27 PHE HD1 H 1 7.096 0.0 . 3 . . . . 27 PHE HD . 16452 1 176 . 1 1 27 27 PHE HE1 H 1 7.131 0.0 . 3 . . . . 27 PHE HE . 16452 1 177 . 1 1 27 27 PHE HE2 H 1 7.131 0.0 . 3 . . . . 27 PHE HE . 16452 1 178 . 1 1 27 27 PHE H H 1 8.228 0.0 . . . . . . 27 PHE HN . 16452 1 179 . 1 1 28 28 ASN HA H 1 4.482 0.0 . 1 . . . . 28 ASN HA . 16452 1 180 . 1 1 28 28 ASN HB2 H 1 2.799 0.0 . . . . . . 28 ASN HB2 . 16452 1 181 . 1 1 28 28 ASN HB3 H 1 2.747 0.0 . 2 . . . . 28 ASN HB3 . 16452 1 182 . 1 1 28 28 ASN H H 1 8.381 0.0 . . . . . . 28 ASN HN . 16452 1 183 . 1 1 28 28 ASN HD21 H 1 7.276 0.0 . . . . . . 28 ASN HD21 . 16452 1 184 . 1 1 28 28 ASN HD22 H 1 6.505 0.0 . . . . . . 28 ASN HD22 . 16452 1 185 . 1 1 29 29 SER HA H 1 4.123 0.0 . 1 . . . . 29 SER HA . 16452 1 186 . 1 1 29 29 SER HB2 H 1 3.898 0.0 . . . . . . 29 SER HB2 . 16452 1 187 . 1 1 29 29 SER HB3 H 1 3.871 0.0 . 2 . . . . 29 SER HB3 . 16452 1 188 . 1 1 29 29 SER H H 1 8.150 0.0 . . . . . . 29 SER HN . 16452 1 189 . 1 1 30 30 GLY HA2 H 1 3.761 0.0 . 2 . . . . 30 GLY HA . 16452 1 190 . 1 1 30 30 GLY HA3 H 1 3.761 0.0 . 2 . . . . 30 GLY HA . 16452 1 191 . 1 1 30 30 GLY H H 1 8.121 0.0 . . . . . . 30 GLY HN . 16452 1 192 . 1 1 31 31 TYR HA H 1 4.092 0.0 . 1 . . . . 31 TYR HA . 16452 1 193 . 1 1 31 31 TYR HB2 H 1 2.983 0.0 . . . . . . 31 TYR HB2 . 16452 1 194 . 1 1 31 31 TYR HB3 H 1 2.776 0.0 . 2 . . . . 31 TYR HB3 . 16452 1 195 . 1 1 31 31 TYR HD1 H 1 6.926 0.0 . 3 . . . . 31 TYR HD . 16452 1 196 . 1 1 31 31 TYR HD2 H 1 6.926 0.0 . 3 . . . . 31 TYR HD . 16452 1 197 . 1 1 31 31 TYR HE1 H 1 6.664 0.0 . 3 . . . . 31 TYR HE . 16452 1 198 . 1 1 31 31 TYR HE2 H 1 6.664 0.0 . 3 . . . . 31 TYR HE . 16452 1 199 . 1 1 31 31 TYR H H 1 8.032 0.0 . . . . . . 31 TYR HN . 16452 1 200 . 1 1 32 32 ILE HA H 1 3.578 0.0 . 1 . . . . 32 ILE HA . 16452 1 201 . 1 1 32 32 ILE HB H 1 1.858 0.0 . 1 . . . . 32 ILE HB . 16452 1 202 . 1 1 32 32 ILE HD11 H 1 0.8104 0.0 . . . . . . 32 ILE HD . 16452 1 203 . 1 1 32 32 ILE HD13 H 1 0.8104 0.0 . . . . . . 32 ILE HD . 16452 1 204 . 1 1 32 32 ILE HD12 H 1 0.8104 0.0 . . . . . . 32 ILE HD . 16452 1 205 . 1 1 32 32 ILE HG13 H 1 1.163 0.0 . . . . . . 32 ILE HG13 . 16452 1 206 . 1 1 32 32 ILE HG12 H 1 1.163 0.0 . . . . . . 32 ILE HG12 . 16452 1 207 . 1 1 32 32 ILE H H 1 8.076 0.0 . . . . . . 32 ILE HN . 16452 1 208 . 1 1 33 33 LYS HB2 H 1 1.676 0.0 . 2 . . . . 33 LYS HB . 16452 1 209 . 1 1 33 33 LYS HB3 H 1 1.676 0.0 . 2 . . . . 33 LYS HB . 16452 1 210 . 1 1 33 33 LYS HD3 H 1 1.411 0.0 . . . . . . 33 LYS HD3 . 16452 1 211 . 1 1 33 33 LYS HD2 H 1 1.411 0.0 . . . . . . 33 LYS HD2 . 16452 1 212 . 1 1 33 33 LYS HE3 H 1 2.819 0.0 . 2 . . . . 33 LYS HE . 16452 1 213 . 1 1 33 33 LYS HE2 H 1 2.819 0.0 . 2 . . . . 33 LYS HE . 16452 1 214 . 1 1 33 33 LYS HG2 H 1 1.314 0.0 . . . . . . 33 LYS HG2 . 16452 1 215 . 1 1 33 33 LYS H H 1 7.933 0.0 . . . . . . 33 LYS HN . 16452 1 216 . 1 1 34 34 ALA HA H 1 4.006 0.0 . 1 . . . . 34 ALA HA . 16452 1 217 . 1 1 34 34 ALA HB3 H 1 1.307 0.0 . 1 . . . . 34 ALA HB . 16452 1 218 . 1 1 34 34 ALA HB2 H 1 1.307 0.0 . 1 . . . . 34 ALA HB . 16452 1 219 . 1 1 34 34 ALA HB1 H 1 1.307 0.0 . 1 . . . . 34 ALA HB . 16452 1 220 . 1 1 34 34 ALA H H 1 8.072 0.0 . . . . . . 34 ALA HN . 16452 1 221 . 1 1 35 35 SER HA H 1 3.989 0.0 . 1 . . . . 35 SER HA . 16452 1 222 . 1 1 35 35 SER HB2 H 1 3.846 0.0 . . . . . . 35 SER HB2 . 16452 1 223 . 1 1 35 35 SER HB3 H 1 3.658 0.0 . 2 . . . . 35 SER HB3 . 16452 1 224 . 1 1 35 35 SER H H 1 8.012 0.0 . . . . . . 35 SER HN . 16452 1 225 . 1 1 36 36 GLN HA H 1 3.922 0.0 . 1 . . . . 36 GLN HA . 16452 1 226 . 1 1 36 36 GLN HB2 H 1 2.179 0.0 . . . . . . 36 GLN HB2 . 16452 1 227 . 1 1 36 36 GLN HG2 H 1 2.471 0.0 . . . . . . 36 GLN HG1 . 16452 1 228 . 1 1 36 36 GLN HG3 H 1 2.264 0.0 . 2 . . . . 36 GLN HG2 . 16452 1 229 . 1 1 36 36 GLN H H 1 8.102 0.0 . . . . . . 36 GLN HN . 16452 1 230 . 1 1 36 36 GLN HE21 H 1 7.102 0.0 . . . . . . 36 GLN HE21 . 16452 1 231 . 1 1 36 36 GLN HE22 H 1 6.513 0.0 . . . . . . 36 GLN HE22 . 16452 1 232 . 1 1 37 37 GLU HA H 1 3.985 0.0 . 1 . . . . 37 GLU HA . 16452 1 233 . 1 1 37 37 GLU HB2 H 1 2.181 0.0 . . . . . . 37 GLU HB2 . 16452 1 234 . 1 1 37 37 GLU HB3 H 1 2.123 0.0 . 2 . . . . 37 GLU HB3 . 16452 1 235 . 1 1 37 37 GLU HG2 H 1 2.487 0.0 . . . . . . 37 GLU HG1 . 16452 1 236 . 1 1 37 37 GLU HG3 H 1 2.355 0.0 . 2 . . . . 37 GLU HG2 . 16452 1 237 . 1 1 37 37 GLU H H 1 8.133 0.0 . . . . . . 37 GLU HN . 16452 1 238 . 1 1 38 38 LEU HA H 1 4.163 0.0 . 1 . . . . 38 LEU HA . 16452 1 239 . 1 1 38 38 LEU HB2 H 1 1.868 0.0 . . . . . . 38 LEU HB2 . 16452 1 240 . 1 1 38 38 LEU HB3 H 1 1.680 0.0 . 2 . . . . 38 LEU HB3 . 16452 1 241 . 1 1 38 38 LEU HD13 H 1 0.8425 0.0 . . . . . . 38 LEU HD . 16452 1 242 . 1 1 38 38 LEU HD11 H 1 0.8425 0.0 . . . . . . 38 LEU HD . 16452 1 243 . 1 1 38 38 LEU HD12 H 1 0.8425 0.0 . . . . . . 38 LEU HD . 16452 1 244 . 1 1 38 38 LEU HD23 H 1 0.8425 0.0 . . . . . . 38 LEU HD . 16452 1 245 . 1 1 38 38 LEU HD21 H 1 0.8425 0.0 . . . . . . 38 LEU HD . 16452 1 246 . 1 1 38 38 LEU HD22 H 1 0.8425 0.0 . . . . . . 38 LEU HD . 16452 1 247 . 1 1 38 38 LEU HG H 1 1.749 0.0 . . . . . . 38 LEU HG . 16452 1 248 . 1 1 39 39 VAL HA H 1 3.654 0.0 . 1 . . . . 39 VAL HA . 16452 1 249 . 1 1 39 39 VAL HB H 1 2.109 0.0 . 1 . . . . 39 VAL HB . 16452 1 250 . 1 1 39 39 VAL HG11 H 1 1.008 0.0 . 2 . . . . 39 VAL HG1 . 16452 1 251 . 1 1 39 39 VAL HG13 H 1 1.008 0.0 . 2 . . . . 39 VAL HG1 . 16452 1 252 . 1 1 39 39 VAL HG12 H 1 1.008 0.0 . 2 . . . . 39 VAL HG1 . 16452 1 253 . 1 1 39 39 VAL HG22 H 1 0.8779 0.0 . 2 . . . . 39 VAL HG2 . 16452 1 254 . 1 1 39 39 VAL HG21 H 1 0.8779 0.0 . 2 . . . . 39 VAL HG2 . 16452 1 255 . 1 1 39 39 VAL HG23 H 1 0.8779 0.0 . 2 . . . . 39 VAL HG2 . 16452 1 256 . 1 1 39 39 VAL H H 1 8.130 0.0 . . . . . . 39 VAL HN . 16452 1 257 . 1 1 40 40 SER HA H 1 4.029 0.0 . 1 . . . . 40 SER HA . 16452 1 258 . 1 1 40 40 SER HB2 H 1 3.889 0.0 . . . . . . 40 SER HB2 . 16452 1 259 . 1 1 40 40 SER HB3 H 1 3.828 0.0 . 2 . . . . 40 SER HB3 . 16452 1 260 . 1 1 40 40 SER H H 1 8.049 0.0 . . . . . . 40 SER HN . 16452 1 261 . 1 1 41 41 TYR HA H 1 4.170 0.0 . 1 . . . . 41 TYR HA . 16452 1 262 . 1 1 41 41 TYR HB2 H 1 3.103 0.0 . . . . . . 41 TYR HB2 . 16452 1 263 . 1 1 41 41 TYR HD1 H 1 7.008 0.0 . 3 . . . . 41 TYR HD . 16452 1 264 . 1 1 41 41 TYR HD2 H 1 7.008 0.0 . 3 . . . . 41 TYR HD . 16452 1 265 . 1 1 41 41 TYR HE2 H 1 6.678 0.0 . 3 . . . . 41 TYR HE . 16452 1 266 . 1 1 41 41 TYR HE1 H 1 6.678 0.0 . 3 . . . . 41 TYR HE . 16452 1 267 . 1 1 41 41 TYR H H 1 8.252 0.0 . . . . . . 41 TYR HN . 16452 1 268 . 1 1 42 42 THR HA H 1 3.721 0.0 . 1 . . . . 42 THR HA . 16452 1 269 . 1 1 42 42 THR HB H 1 4.281 0.0 . 1 . . . . 42 THR HB . 16452 1 270 . 1 1 42 42 THR HG21 H 1 1.164 0.0 . 1 . . . . 42 THR HG . 16452 1 271 . 1 1 42 42 THR HG22 H 1 1.164 0.0 . 1 . . . . 42 THR HG . 16452 1 272 . 1 1 42 42 THR HG23 H 1 1.164 0.0 . 1 . . . . 42 THR HG . 16452 1 273 . 1 1 42 42 THR H H 1 8.107 0.0 . . . . . . 42 THR HN . 16452 1 274 . 1 1 43 43 ILE HA H 1 3.656 0.0 . 1 . . . . 43 ILE HA . 16452 1 275 . 1 1 43 43 ILE HB H 1 1.850 0.0 . 1 . . . . 43 ILE HB . 16452 1 276 . 1 1 43 43 ILE HD12 H 1 0.7485 0.0 . . . . . . 43 ILE HD . 16452 1 277 . 1 1 43 43 ILE HD13 H 1 0.7485 0.0 . . . . . . 43 ILE HD . 16452 1 278 . 1 1 43 43 ILE HD11 H 1 0.7485 0.0 . . . . . . 43 ILE HD . 16452 1 279 . 1 1 43 43 ILE HG13 H 1 1.046 0.0 . . . . . . 43 ILE HG13 . 16452 1 280 . 1 1 43 43 ILE HG12 H 1 1.046 0.0 . . . . . . 43 ILE HG12 . 16452 1 281 . 1 1 43 43 ILE H H 1 8.212 0.0 . . . . . . 43 ILE HN . 16452 1 282 . 1 1 44 44 LYS HA H 1 3.934 0.0 . 1 . . . . 44 LYS HA . 16452 1 283 . 1 1 44 44 LYS HB2 H 1 1.775 0.0 . . . . . . 44 LYS HB2 . 16452 1 284 . 1 1 44 44 LYS HB3 H 1 1.775 0.0 . . . . . . 44 LYS HB3 . 16452 1 285 . 1 1 44 44 LYS HD3 H 1 1.546 0.0 . . . . . . 44 LYS HD3 . 16452 1 286 . 1 1 44 44 LYS HD2 H 1 1.546 0.0 . . . . . . 44 LYS HD2 . 16452 1 287 . 1 1 44 44 LYS HE2 H 1 2.836 0.0 . 2 . . . . 44 LYS HE . 16452 1 288 . 1 1 44 44 LYS HE3 H 1 2.836 0.0 . 2 . . . . 44 LYS HE . 16452 1 289 . 1 1 44 44 LYS HG2 H 1 1.453 0.0 . . . . . . 44 LYS HG2 . 16452 1 290 . 1 1 44 44 LYS H H 1 7.872 0.0 . . . . . . 44 LYS HN . 16452 1 291 . 1 1 45 45 LEU HA H 1 3.966 0.0 . 1 . . . . 45 LEU HA . 16452 1 292 . 1 1 45 45 LEU HB2 H 1 1.772 0.0 . . . . . . 45 LEU HB2 . 16452 1 293 . 1 1 45 45 LEU HB3 H 1 1.471 0.0 . 2 . . . . 45 LEU HB3 . 16452 1 294 . 1 1 45 45 LEU HG H 1 1.434 0.0 . 1 . . . . 45 LEU HG . 16452 1 295 . 1 1 45 45 LEU H H 1 7.969 0.0 . . . . . . 45 LEU HN . 16452 1 296 . 1 1 46 46 SER HA H 1 4.135 0.0 . 1 . . . . 46 SER HA . 16452 1 297 . 1 1 46 46 SER HB2 H 1 3.803 0.0 . . . . . . 46 SER HB2 . 16452 1 298 . 1 1 46 46 SER HB3 H 1 3.741 0.0 . 2 . . . . 46 SER HB3 . 16452 1 299 . 1 1 46 46 SER H H 1 7.643 0.0 . . . . . . 46 SER HN . 16452 1 300 . 1 1 47 47 HIS HA H 1 4.568 0.0 . 1 . . . . 47 HIS HA . 16452 1 301 . 1 1 47 47 HIS HB2 H 1 3.286 0.0 . . . . . . 47 HIS HB2 . 16452 1 302 . 1 1 47 47 HIS HB3 H 1 3.048 0.0 . 2 . . . . 47 HIS HB3 . 16452 1 303 . 1 1 47 47 HIS HD2 H 1 7.232 0.0 . . . . . . 47 HIS HD2 . 16452 1 304 . 1 1 47 47 HIS HE1 H 1 8.483 0.0 . . . . . . 47 HIS HE1 . 16452 1 305 . 1 1 47 47 HIS H H 1 7.783 0.0 . . . . . . 47 HIS HN . 16452 1 306 . 1 1 48 48 ASP HA H 1 4.877 0.0 . 1 . . . . 48 ASP HA . 16452 1 307 . 1 1 48 48 ASP HB2 H 1 2.845 0.0 . . . . . . 48 ASP HB2 . 16452 1 308 . 1 1 48 48 ASP HB3 H 1 2.713 0.0 . 2 . . . . 48 ASP HB3 . 16452 1 309 . 1 1 48 48 ASP H H 1 7.980 0.0 . . . . . . 48 ASP HN . 16452 1 310 . 1 1 49 49 PRO HA H 1 4.321 0.0 . 1 . . . . 49 PRO HA . 16452 1 311 . 1 1 49 49 PRO HB2 H 1 2.285 0.0 . . . . . . 49 PRO HB2 . 16452 1 312 . 1 1 49 49 PRO HB3 H 1 1.969 0.0 . 2 . . . . 49 PRO HB3 . 16452 1 313 . 1 1 49 49 PRO HD3 H 1 3.758 0.0 . 2 . . . . 49 PRO HD . 16452 1 314 . 1 1 49 49 PRO HD2 H 1 3.758 0.0 . 2 . . . . 49 PRO HD . 16452 1 315 . 1 1 49 49 PRO HG2 H 1 1.997 0.0 . . . . . . 49 PRO HG1 . 16452 1 316 . 1 1 49 49 PRO HG3 H 1 1.895 0.0 . 2 . . . . 49 PRO HG2 . 16452 1 317 . 1 1 50 50 ILE HA H 1 3.841 0.0 . 1 . . . . 50 ILE HA . 16452 1 318 . 1 1 50 50 ILE HB H 1 1.948 0.0 . 1 . . . . 50 ILE HB . 16452 1 319 . 1 1 50 50 ILE HD12 H 1 0.8333 0.0 . . . . . . 50 ILE HD . 16452 1 320 . 1 1 50 50 ILE HD13 H 1 0.8333 0.0 . . . . . . 50 ILE HD . 16452 1 321 . 1 1 50 50 ILE HD11 H 1 0.8333 0.0 . . . . . . 50 ILE HD . 16452 1 322 . 1 1 50 50 ILE HG12 H 1 1.505 0.0 . . . . . . 50 ILE HG11 . 16452 1 323 . 1 1 50 50 ILE HG13 H 1 1.239 0.0 . 2 . . . . 50 ILE HG12 . 16452 1 324 . 1 1 50 50 ILE H H 1 7.861 0.0 . . . . . . 50 ILE HN . 16452 1 325 . 1 1 51 51 GLU HA H 1 3.910 0.0 . 1 . . . . 51 GLU HA . 16452 1 326 . 1 1 51 51 GLU HB2 H 1 1.970 0.0 . . . . . . 51 GLU HB2 . 16452 1 327 . 1 1 51 51 GLU HG2 H 1 2.354 0.0 . . . . . . 51 GLU HG1 . 16452 1 328 . 1 1 51 51 GLU HG3 H 1 2.321 0.0 . 2 . . . . 51 GLU HG2 . 16452 1 329 . 1 1 51 51 GLU H H 1 7.752 0.0 . . . . . . 51 GLU HN . 16452 1 330 . 1 1 52 52 TYR HA H 1 4.076 0.0 . 1 . . . . 52 TYR HA . 16452 1 331 . 1 1 52 52 TYR HB2 H 1 2.999 0.0 . . . . . . 52 TYR HB2 . 16452 1 332 . 1 1 52 52 TYR HD2 H 1 6.982 0.0 . 3 . . . . 52 TYR HD . 16452 1 333 . 1 1 52 52 TYR HD1 H 1 6.982 0.0 . 3 . . . . 52 TYR HD . 16452 1 334 . 1 1 52 52 TYR HE1 H 1 6.663 0.0 . 3 . . . . 52 TYR HE . 16452 1 335 . 1 1 52 52 TYR HE2 H 1 6.663 0.0 . 3 . . . . 52 TYR HE . 16452 1 336 . 1 1 52 52 TYR H H 1 7.831 0.0 . . . . . . 52 TYR HN . 16452 1 337 . 1 1 53 53 LEU HA H 1 3.977 0.0 . 1 . . . . 53 LEU HA . 16452 1 338 . 1 1 53 53 LEU HB2 H 1 1.732 0.0 . . . . . . 53 LEU HB2 . 16452 1 339 . 1 1 53 53 LEU HB3 H 1 1.660 0.0 . 2 . . . . 53 LEU HB3 . 16452 1 340 . 1 1 53 53 LEU HD13 H 1 0.9017 0.0 . 2 . . . . 53 LEU HD1 . 16452 1 341 . 1 1 53 53 LEU HD11 H 1 0.9017 0.0 . 2 . . . . 53 LEU HD1 . 16452 1 342 . 1 1 53 53 LEU HD12 H 1 0.9017 0.0 . 2 . . . . 53 LEU HD1 . 16452 1 343 . 1 1 53 53 LEU HD23 H 1 0.8754 0.0 . 2 . . . . 53 LEU HD2 . 16452 1 344 . 1 1 53 53 LEU HD22 H 1 0.8754 0.0 . 2 . . . . 53 LEU HD2 . 16452 1 345 . 1 1 53 53 LEU HD21 H 1 0.8754 0.0 . 2 . . . . 53 LEU HD2 . 16452 1 346 . 1 1 53 53 LEU HG H 1 1.658 0.0 . 1 . . . . 53 LEU HG . 16452 1 347 . 1 1 53 53 LEU H H 1 7.788 0.0 . . . . . . 53 LEU HN . 16452 1 348 . 1 1 54 54 LEU HA H 1 3.900 0.0 . 1 . . . . 54 LEU HA . 16452 1 349 . 1 1 54 54 LEU HB2 H 1 1.771 0.0 . . . . . . 54 LEU HB2 . 16452 1 350 . 1 1 54 54 LEU HD13 H 1 0.8070 0.0 . 2 . . . . 54 LEU HD1 . 16452 1 351 . 1 1 54 54 LEU HD12 H 1 0.8070 0.0 . 2 . . . . 54 LEU HD1 . 16452 1 352 . 1 1 54 54 LEU HD11 H 1 0.8070 0.0 . 2 . . . . 54 LEU HD1 . 16452 1 353 . 1 1 54 54 LEU HD22 H 1 0.7750 0.0 . 2 . . . . 54 LEU HD2 . 16452 1 354 . 1 1 54 54 LEU HD23 H 1 0.7750 0.0 . 2 . . . . 54 LEU HD2 . 16452 1 355 . 1 1 54 54 LEU HD21 H 1 0.7750 0.0 . 2 . . . . 54 LEU HD2 . 16452 1 356 . 1 1 54 54 LEU HG H 1 1.422 0.0 . 1 . . . . 54 LEU HG . 16452 1 357 . 1 1 54 54 LEU H H 1 8.240 0.0 . . . . . . 54 LEU HN . 16452 1 358 . 1 1 55 55 GLU HA H 1 3.895 0.0 . 1 . . . . 55 GLU HA . 16452 1 359 . 1 1 55 55 GLU HB2 H 1 2.064 0.0 . . . . . . 55 GLU HB2 . 16452 1 360 . 1 1 55 55 GLU HB3 H 1 1.985 0.0 . 2 . . . . 55 GLU HB3 . 16452 1 361 . 1 1 55 55 GLU HG2 H 1 2.519 0.0 . . . . . . 55 GLU HG1 . 16452 1 362 . 1 1 55 55 GLU HG3 H 1 2.295 0.0 . 2 . . . . 55 GLU HG2 . 16452 1 363 . 1 1 55 55 GLU H H 1 8.080 0.0 . . . . . . 55 GLU HN . 16452 1 364 . 1 1 56 56 GLN HA H 1 3.959 0.0 . 1 . . . . 56 GLN HA . 16452 1 365 . 1 1 56 56 GLN HB2 H 1 1.977 0.0 . . . . . . 56 GLN HB2 . 16452 1 366 . 1 1 56 56 GLN HG2 H 1 2.100 0.0 . . . . . . 56 GLN HG1 . 16452 1 367 . 1 1 56 56 GLN HG3 H 1 2.058 0.0 . 2 . . . . 56 GLN HG2 . 16452 1 368 . 1 1 56 56 GLN H H 1 7.946 0.0 . . . . . . 56 GLN HN . 16452 1 369 . 1 1 56 56 GLN HE21 H 1 6.532 0.0 . . . . . . 56 GLN HE21 . 16452 1 370 . 1 1 56 56 GLN HE22 H 1 6.451 0.0 . . . . . . 56 GLN HE22 . 16452 1 371 . 1 1 57 57 ILE HA H 1 3.590 0.0 . 1 . . . . 57 ILE HA . 16452 1 372 . 1 1 57 57 ILE HB H 1 1.864 0.0 . 1 . . . . 57 ILE HB . 16452 1 373 . 1 1 57 57 ILE HD13 H 1 0.7865 0.0 . . . . . . 57 ILE HD . 16452 1 374 . 1 1 57 57 ILE HD11 H 1 0.7865 0.0 . . . . . . 57 ILE HD . 16452 1 375 . 1 1 57 57 ILE HD12 H 1 0.7865 0.0 . . . . . . 57 ILE HD . 16452 1 376 . 1 1 57 57 ILE HG13 H 1 1.700 0.0 . . . . . . 57 ILE HG13 . 16452 1 377 . 1 1 57 57 ILE HG12 H 1 1.700 0.0 . . . . . . 57 ILE HG12 . 16452 1 378 . 1 1 57 57 ILE HG22 H 1 1.055 0.0 . 1 . . . . 57 ILE HG2 . 16452 1 379 . 1 1 57 57 ILE HG21 H 1 1.055 0.0 . 1 . . . . 57 ILE HG2 . 16452 1 380 . 1 1 57 57 ILE HG23 H 1 1.055 0.0 . 1 . . . . 57 ILE HG2 . 16452 1 381 . 1 1 57 57 ILE H H 1 8.153 0.0 . . . . . . 57 ILE HN . 16452 1 382 . 1 1 58 58 GLN HA H 1 3.957 0.0 . 1 . . . . 58 GLN HA . 16452 1 383 . 1 1 58 58 GLN HB2 H 1 2.061 0.0 . . . . . . 58 GLN HB2 . 16452 1 384 . 1 1 58 58 GLN HB3 H 1 1.981 0.0 . 2 . . . . 58 GLN HB3 . 16452 1 385 . 1 1 58 58 GLN HG2 H 1 2.376 0.0 . . . . . . 58 GLN HG1 . 16452 1 386 . 1 1 58 58 GLN HG3 H 1 2.268 0.0 . 2 . . . . 58 GLN HG2 . 16452 1 387 . 1 1 58 58 GLN H H 1 8.087 0.0 . . . . . . 58 GLN HN . 16452 1 388 . 1 1 58 58 GLN HE21 H 1 7.101 0.0 . . . . . . 58 GLN HE21 . 16452 1 389 . 1 1 58 58 GLN HE22 H 1 6.585 0.0 . . . . . . 58 GLN HE22 . 16452 1 390 . 1 1 59 59 ASN HA H 1 4.405 0.0 . 1 . . . . 59 ASN HA . 16452 1 391 . 1 1 59 59 ASN HB2 H 1 2.745 0.0 . . . . . . 59 ASN HB2 . 16452 1 392 . 1 1 59 59 ASN HB3 H 1 2.722 0.0 . 2 . . . . 59 ASN HB3 . 16452 1 393 . 1 1 59 59 ASN H H 1 8.140 0.0 . . . . . . 59 ASN HN . 16452 1 394 . 1 1 59 59 ASN HD21 H 1 7.399 0.0 . . . . . . 59 ASN HD21 . 16452 1 395 . 1 1 59 59 ASN HD22 H 1 6.730 0.0 . . . . . . 59 ASN HD22 . 16452 1 396 . 1 1 60 60 LEU HA H 1 4.048 0.0 . 1 . . . . 60 LEU HA . 16452 1 397 . 1 1 60 60 LEU HB2 H 1 1.683 0.0 . . . . . . 60 LEU HB2 . 16452 1 398 . 1 1 60 60 LEU HB3 H 1 1.539 0.0 . 2 . . . . 60 LEU HB3 . 16452 1 399 . 1 1 60 60 LEU HD12 H 1 0.8255 0.0 . 2 . . . . 60 LEU HD1 . 16452 1 400 . 1 1 60 60 LEU HD13 H 1 0.8255 0.0 . 2 . . . . 60 LEU HD1 . 16452 1 401 . 1 1 60 60 LEU HD11 H 1 0.8255 0.0 . 2 . . . . 60 LEU HD1 . 16452 1 402 . 1 1 60 60 LEU HD23 H 1 0.8000 0.0 . 2 . . . . 60 LEU HD2 . 16452 1 403 . 1 1 60 60 LEU HD22 H 1 0.8000 0.0 . 2 . . . . 60 LEU HD2 . 16452 1 404 . 1 1 60 60 LEU HD21 H 1 0.8000 0.0 . 2 . . . . 60 LEU HD2 . 16452 1 405 . 1 1 60 60 LEU HG H 1 1.541 0.0 . 1 . . . . 60 LEU HG . 16452 1 406 . 1 1 60 60 LEU H H 1 7.969 0.0 . . . . . . 60 LEU HN . 16452 1 407 . 1 1 61 61 HIS HA H 1 4.407 0.0 . 1 . . . . 61 HIS HA . 16452 1 408 . 1 1 61 61 HIS HB2 H 1 3.288 0.0 . . . . . . 61 HIS HB2 . 16452 1 409 . 1 1 61 61 HIS HB3 H 1 3.158 0.0 . 2 . . . . 61 HIS HB3 . 16452 1 410 . 1 1 61 61 HIS HD2 H 1 7.232 0.0 . . . . . . 61 HIS HD2 . 16452 1 411 . 1 1 61 61 HIS HE1 H 1 8.434 0.0 . . . . . . 61 HIS HE1 . 16452 1 412 . 1 1 61 61 HIS H H 1 8.058 0.0 . . . . . . 61 HIS HN . 16452 1 413 . 1 1 62 62 ARG HA H 1 4.031 0.0 . 1 . . . . 62 ARG HA . 16452 1 414 . 1 1 62 62 ARG HB2 H 1 1.845 0.0 . . . . . . 62 ARG HB2 . 16452 1 415 . 1 1 62 62 ARG HB3 H 1 1.667 0.0 . 2 . . . . 62 ARG HB3 . 16452 1 416 . 1 1 62 62 ARG HD3 H 1 3.132 0.0 . 2 . . . . 62 ARG HD . 16452 1 417 . 1 1 62 62 ARG HD2 H 1 3.132 0.0 . 2 . . . . 62 ARG HD . 16452 1 418 . 1 1 62 62 ARG HG2 H 1 1.520 0.0 . . . . . . 62 ARG HG2 . 16452 1 419 . 1 1 62 62 ARG H H 1 7.891 0.0 . . . . . . 62 ARG HN . 16452 1 420 . 1 1 62 62 ARG HH11 H 1 7.197 0.0 . . . . . . 62 ARG HH11 . 16452 1 421 . 1 1 63 63 VAL HA H 1 3.898 0.0 . 1 . . . . 63 VAL HA . 16452 1 422 . 1 1 63 63 VAL HB H 1 2.093 0.0 . 1 . . . . 63 VAL HB . 16452 1 423 . 1 1 63 63 VAL HG12 H 1 0.9389 0.0 . 2 . . . . 63 VAL HG1 . 16452 1 424 . 1 1 63 63 VAL HG13 H 1 0.9389 0.0 . 2 . . . . 63 VAL HG1 . 16452 1 425 . 1 1 63 63 VAL HG11 H 1 0.9389 0.0 . 2 . . . . 63 VAL HG1 . 16452 1 426 . 1 1 63 63 VAL HG21 H 1 0.8650 0.0 . 2 . . . . 63 VAL HG2 . 16452 1 427 . 1 1 63 63 VAL HG23 H 1 0.8650 0.0 . 2 . . . . 63 VAL HG2 . 16452 1 428 . 1 1 63 63 VAL HG22 H 1 0.8650 0.0 . 2 . . . . 63 VAL HG2 . 16452 1 429 . 1 1 63 63 VAL H H 1 7.939 0.0 . . . . . . 63 VAL HN . 16452 1 430 . 1 1 64 64 THR HA H 1 4.115 0.0 . 1 . . . . 64 THR HA . 16452 1 431 . 1 1 64 64 THR HB H 1 4.116 0.0 . 1 . . . . 64 THR HB . 16452 1 432 . 1 1 64 64 THR HG22 H 1 1.116 0.0 . 1 . . . . 64 THR HG . 16452 1 433 . 1 1 64 64 THR HG23 H 1 1.116 0.0 . 1 . . . . 64 THR HG . 16452 1 434 . 1 1 64 64 THR HG21 H 1 1.116 0.0 . 1 . . . . 64 THR HG . 16452 1 435 . 1 1 64 64 THR H H 1 7.810 0.0 . . . . . . 64 THR HN . 16452 1 436 . 1 1 65 65 LEU HA H 1 4.793 0.0 . 1 . . . . 65 LEU HA . 16452 1 437 . 1 1 65 65 LEU HB2 H 1 1.594 0.0 . . . . . . 65 LEU HB2 . 16452 1 438 . 1 1 65 65 LEU HB3 H 1 1.462 0.0 . 2 . . . . 65 LEU HB3 . 16452 1 439 . 1 1 65 65 LEU HD12 H 1 0.7720 0.0 . . . . . . 65 LEU HD12 . 16452 1 440 . 1 1 65 65 LEU HD13 H 1 0.7720 0.0 . . . . . . 65 LEU HD13 . 16452 1 441 . 1 1 65 65 LEU HD11 H 1 0.7720 0.0 . . . . . . 65 LEU HD11 . 16452 1 442 . 1 1 65 65 LEU HD21 H 1 0.7660 0.0 . . . . . . 65 LEU HD21 . 16452 1 443 . 1 1 65 65 LEU HD22 H 1 0.7660 0.0 . . . . . . 65 LEU HD22 . 16452 1 444 . 1 1 65 65 LEU HD23 H 1 0.7660 0.0 . . . . . . 65 LEU HD23 . 16452 1 445 . 1 1 65 65 LEU HG H 1 1.461 0.0 . 1 . . . . 65 LEU HG . 16452 1 446 . 1 1 65 65 LEU H H 1 7.814 0.0 . . . . . . 65 LEU HN . 16452 1 447 . 1 1 66 66 ALA HA H 1 4.156 0.0 . 1 . . . . 66 ALA HA . 16452 1 448 . 1 1 66 66 ALA HB3 H 1 1.323 0.0 . 1 . . . . 66 ALA HB . 16452 1 449 . 1 1 66 66 ALA HB1 H 1 1.323 0.0 . 1 . . . . 66 ALA HB . 16452 1 450 . 1 1 66 66 ALA HB2 H 1 1.323 0.0 . 1 . . . . 66 ALA HB . 16452 1 451 . 1 1 66 66 ALA H H 1 7.783 0.0 . . . . . . 66 ALA HN . 16452 1 452 . 1 1 67 67 GLU HA H 1 4.253 0.0 . 1 . . . . 67 GLU HA . 16452 1 453 . 1 1 67 67 GLU HB2 H 1 2.062 0.0 . . . . . . 67 GLU HB2 . 16452 1 454 . 1 1 67 67 GLU HB3 H 1 1.904 0.0 . 2 . . . . 67 GLU HB3 . 16452 1 455 . 1 1 67 67 GLU HG2 H 1 2.416 0.0 . . . . . . 67 GLU HG1 . 16452 1 456 . 1 1 67 67 GLU HG3 H 1 2.354 0.0 . 2 . . . . 67 GLU HG2 . 16452 1 457 . 1 1 67 67 GLU H H 1 7.850 0.0 . . . . . . 67 GLU HN . 16452 1 458 . 1 1 68 68 GLY HA2 H 1 3.982 0.0 . . . . . . 68 GLY HA1 . 16452 1 459 . 1 1 68 68 GLY HA3 H 1 3.840 0.0 . 2 . . . . 68 GLY HA2 . 16452 1 460 . 1 1 68 68 GLY H H 1 7.760 0.0 . . . . . . 68 GLY HN . 16452 1 stop_ save_