data_27508 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27508 _Entry.Title ; Backbone resonance assignemnts of a Smurf2 HECT domain C-lobe mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-06 _Entry.Accession_date 2018-06-06 _Entry.Last_release_date 2018-06-06 _Entry.Original_release_date 2018-06-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Magnus Jaeckl . . . . 27508 2 Carsten Stollmaier . . . . 27508 3 Timo 'Stroh ker' . . . . 27508 4 Karolina Hyz . . . . 27508 5 Elena Maspero . . . . 27508 6 Simona Polo . . . . 27508 7 Silke Wiesner . . . . 27508 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27508 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 234 27508 '15N chemical shifts' 113 27508 '1H chemical shifts' 113 27508 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 2 . . 2018-12-07 2018-06-06 update BMRB 'update entry citation' 27508 1 . . 2018-07-12 2018-06-06 original author 'original release' 27508 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27511 'HECT domain C-lobe' 27508 BMRB 27512 C-lobe 27508 PDB 6FX4 . 27508 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27508 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29964046 _Citation.Full_citation . _Citation.Title ; Beta-Sheet Augmentation Is a Conserved Mechanism of Priming HECT E3 Ligases for Ubiquitin Ligation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 430 _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 3218 _Citation.Page_last 3233 _Citation.Year 2018 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Magnus Jaeckl . . . . 27508 1 2 Carsten Stollmaier . . . . 27508 1 3 Timo Strohaeker . . . . 27508 1 4 Karolina Hyz . . . . 27508 1 5 Elena Maspero . . . . 27508 1 6 Simona Polo . . . . 27508 1 7 Silke Wiesner . . . . 27508 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'HECT domain' 27508 1 Smurf2 27508 1 'Ubiquitin ligase' 27508 1 thioester 27508 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27508 _Assembly.ID 1 _Assembly.Name clobe _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 clobe 1 $clobe A . yes native no no . . . 27508 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6FX4 . . X-ray . . . 27508 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_clobe _Entity.Sf_category entity _Entity.Sf_framecode clobe _Entity.Entry_ID 27508 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name clobe _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGKIDVNDWKVNTRLKHA TPDSNIVKWFWKAVEFFDEE RRARLLQFVTGSSRVPLQGF KALQGAAGPRLFTIHQIDAN TNNLPKAHTCFNRIDIPPYE SYEKLYEKLLTAIEETSGFA VE ; _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 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation ; N-terminal GAM is a cloning artefact. All Cys except for the catalytic Cys (C716) were replaced to enable disulfide linkage to a ubiquitin G76C mutant. ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Ubiquitin ligation' 27508 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 1 627 GLY . 27508 1 2 628 ALA . 27508 1 3 629 MET . 27508 1 4 630 GLY . 27508 1 5 631 LYS . 27508 1 6 632 ILE . 27508 1 7 633 ASP . 27508 1 8 634 VAL . 27508 1 9 635 ASN . 27508 1 10 636 ASP . 27508 1 11 637 TRP . 27508 1 12 638 LYS . 27508 1 13 639 VAL . 27508 1 14 640 ASN . 27508 1 15 641 THR . 27508 1 16 642 ARG . 27508 1 17 643 LEU . 27508 1 18 644 LYS . 27508 1 19 645 HIS . 27508 1 20 646 ALA . 27508 1 21 647 THR . 27508 1 22 648 PRO . 27508 1 23 649 ASP . 27508 1 24 650 SER . 27508 1 25 651 ASN . 27508 1 26 652 ILE . 27508 1 27 653 VAL . 27508 1 28 654 LYS . 27508 1 29 655 TRP . 27508 1 30 656 PHE . 27508 1 31 657 TRP . 27508 1 32 658 LYS . 27508 1 33 659 ALA . 27508 1 34 660 VAL . 27508 1 35 661 GLU . 27508 1 36 662 PHE . 27508 1 37 663 PHE . 27508 1 38 664 ASP . 27508 1 39 665 GLU . 27508 1 40 666 GLU . 27508 1 41 667 ARG . 27508 1 42 668 ARG . 27508 1 43 669 ALA . 27508 1 44 670 ARG . 27508 1 45 671 LEU . 27508 1 46 672 LEU . 27508 1 47 673 GLN . 27508 1 48 674 PHE . 27508 1 49 675 VAL . 27508 1 50 676 THR . 27508 1 51 677 GLY . 27508 1 52 678 SER . 27508 1 53 679 SER . 27508 1 54 680 ARG . 27508 1 55 681 VAL . 27508 1 56 682 PRO . 27508 1 57 683 LEU . 27508 1 58 684 GLN . 27508 1 59 685 GLY . 27508 1 60 686 PHE . 27508 1 61 687 LYS . 27508 1 62 688 ALA . 27508 1 63 689 LEU . 27508 1 64 690 GLN . 27508 1 65 691 GLY . 27508 1 66 692 ALA . 27508 1 67 693 ALA . 27508 1 68 694 GLY . 27508 1 69 695 PRO . 27508 1 70 696 ARG . 27508 1 71 697 LEU . 27508 1 72 698 PHE . 27508 1 73 699 THR . 27508 1 74 700 ILE . 27508 1 75 701 HIS . 27508 1 76 702 GLN . 27508 1 77 703 ILE . 27508 1 78 704 ASP . 27508 1 79 705 ALA . 27508 1 80 706 ASN . 27508 1 81 707 THR . 27508 1 82 708 ASN . 27508 1 83 709 ASN . 27508 1 84 710 LEU . 27508 1 85 711 PRO . 27508 1 86 712 LYS . 27508 1 87 713 ALA . 27508 1 88 714 HIS . 27508 1 89 715 THR . 27508 1 90 716 CYS . 27508 1 91 717 PHE . 27508 1 92 718 ASN . 27508 1 93 719 ARG . 27508 1 94 720 ILE . 27508 1 95 721 ASP . 27508 1 96 722 ILE . 27508 1 97 723 PRO . 27508 1 98 724 PRO . 27508 1 99 725 TYR . 27508 1 100 726 GLU . 27508 1 101 727 SER . 27508 1 102 728 TYR . 27508 1 103 729 GLU . 27508 1 104 730 LYS . 27508 1 105 731 LEU . 27508 1 106 732 TYR . 27508 1 107 733 GLU . 27508 1 108 734 LYS . 27508 1 109 735 LEU . 27508 1 110 736 LEU . 27508 1 111 737 THR . 27508 1 112 738 ALA . 27508 1 113 739 ILE . 27508 1 114 740 GLU . 27508 1 115 741 GLU . 27508 1 116 742 THR . 27508 1 117 743 SER . 27508 1 118 744 GLY . 27508 1 119 745 PHE . 27508 1 120 746 ALA . 27508 1 121 747 VAL . 27508 1 122 748 GLU . 27508 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27508 1 . ALA 2 2 27508 1 . MET 3 3 27508 1 . GLY 4 4 27508 1 . LYS 5 5 27508 1 . ILE 6 6 27508 1 . ASP 7 7 27508 1 . VAL 8 8 27508 1 . ASN 9 9 27508 1 . ASP 10 10 27508 1 . TRP 11 11 27508 1 . LYS 12 12 27508 1 . VAL 13 13 27508 1 . ASN 14 14 27508 1 . THR 15 15 27508 1 . ARG 16 16 27508 1 . LEU 17 17 27508 1 . LYS 18 18 27508 1 . HIS 19 19 27508 1 . ALA 20 20 27508 1 . THR 21 21 27508 1 . PRO 22 22 27508 1 . ASP 23 23 27508 1 . SER 24 24 27508 1 . ASN 25 25 27508 1 . ILE 26 26 27508 1 . VAL 27 27 27508 1 . LYS 28 28 27508 1 . TRP 29 29 27508 1 . PHE 30 30 27508 1 . TRP 31 31 27508 1 . LYS 32 32 27508 1 . ALA 33 33 27508 1 . VAL 34 34 27508 1 . GLU 35 35 27508 1 . PHE 36 36 27508 1 . PHE 37 37 27508 1 . ASP 38 38 27508 1 . GLU 39 39 27508 1 . GLU 40 40 27508 1 . ARG 41 41 27508 1 . ARG 42 42 27508 1 . ALA 43 43 27508 1 . ARG 44 44 27508 1 . LEU 45 45 27508 1 . LEU 46 46 27508 1 . GLN 47 47 27508 1 . PHE 48 48 27508 1 . VAL 49 49 27508 1 . THR 50 50 27508 1 . GLY 51 51 27508 1 . SER 52 52 27508 1 . SER 53 53 27508 1 . ARG 54 54 27508 1 . VAL 55 55 27508 1 . PRO 56 56 27508 1 . LEU 57 57 27508 1 . GLN 58 58 27508 1 . GLY 59 59 27508 1 . PHE 60 60 27508 1 . LYS 61 61 27508 1 . ALA 62 62 27508 1 . LEU 63 63 27508 1 . GLN 64 64 27508 1 . GLY 65 65 27508 1 . ALA 66 66 27508 1 . ALA 67 67 27508 1 . GLY 68 68 27508 1 . PRO 69 69 27508 1 . ARG 70 70 27508 1 . LEU 71 71 27508 1 . PHE 72 72 27508 1 . THR 73 73 27508 1 . ILE 74 74 27508 1 . HIS 75 75 27508 1 . GLN 76 76 27508 1 . ILE 77 77 27508 1 . ASP 78 78 27508 1 . ALA 79 79 27508 1 . ASN 80 80 27508 1 . THR 81 81 27508 1 . ASN 82 82 27508 1 . ASN 83 83 27508 1 . LEU 84 84 27508 1 . PRO 85 85 27508 1 . LYS 86 86 27508 1 . ALA 87 87 27508 1 . HIS 88 88 27508 1 . THR 89 89 27508 1 . CYS 90 90 27508 1 . PHE 91 91 27508 1 . ASN 92 92 27508 1 . ARG 93 93 27508 1 . ILE 94 94 27508 1 . ASP 95 95 27508 1 . ILE 96 96 27508 1 . PRO 97 97 27508 1 . PRO 98 98 27508 1 . TYR 99 99 27508 1 . GLU 100 100 27508 1 . SER 101 101 27508 1 . TYR 102 102 27508 1 . GLU 103 103 27508 1 . LYS 104 104 27508 1 . LEU 105 105 27508 1 . TYR 106 106 27508 1 . GLU 107 107 27508 1 . LYS 108 108 27508 1 . LEU 109 109 27508 1 . LEU 110 110 27508 1 . THR 111 111 27508 1 . ALA 112 112 27508 1 . ILE 113 113 27508 1 . GLU 114 114 27508 1 . GLU 115 115 27508 1 . THR 116 116 27508 1 . SER 117 117 27508 1 . GLY 118 118 27508 1 . PHE 119 119 27508 1 . ALA 120 120 27508 1 . VAL 121 121 27508 1 . GLU 122 122 27508 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 27508 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $clobe . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27508 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 27508 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $clobe . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-M30 . . . 27508 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27508 _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 clobe '[U-100% 13C; U-100% 15N]' . . 1 $clobe . . 2.1 . . mM . . . . 27508 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27508 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27508 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27508 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . '% w/v' . . . . 27508 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 27508 _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' 0.2 . M 27508 1 pH 6.4 . pH 27508 1 pressure 1 . atm 27508 1 temperature 298 . K 27508 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 27508 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 27508 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27508 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 27508 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27508 _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 Avance . 600 . . . 27508 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 27508 _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 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27508 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27508 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27508 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 27508 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 na indirect 1 . . . . . 27508 1 H 1 water protons . . . . ppm 4.7 internal indirect 1 . . . . . 27508 1 N 15 water protons . . . . ppm 4.7 na indirect 1 . . . . . 27508 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 27508 _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 '3D HNCACB' . . . 27508 1 2 '3D CBCA(CO)NH' . . . 27508 1 3 '3D C(CO)NH' . . . 27508 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 $XEASY . . 27508 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA CA C 13 49.885 0.000 . . . . . . . 628 ALA CA . 27508 1 2 . 1 1 2 2 ALA CB C 13 16.791 0.000 . . . . . . . 628 ALA CB . 27508 1 3 . 1 1 3 3 MET H H 1 8.554 0.000 . . . . . . . 629 MET HN . 27508 1 4 . 1 1 3 3 MET CA C 13 52.998 0.000 . . . . . . . 629 MET CA . 27508 1 5 . 1 1 3 3 MET CB C 13 30.187 0.000 . . . . . . . 629 MET CB . 27508 1 6 . 1 1 3 3 MET N N 15 119.951 0.000 . . . . . . . 629 MET N . 27508 1 7 . 1 1 4 4 GLY H H 1 8.437 0.000 . . . . . . . 630 GLY HN . 27508 1 8 . 1 1 4 4 GLY CA C 13 42.604 0.000 . . . . . . . 630 GLY CA . 27508 1 9 . 1 1 4 4 GLY N N 15 110.302 0.000 . . . . . . . 630 GLY N . 27508 1 10 . 1 1 5 5 LYS H H 1 8.058 0.000 . . . . . . . 631 LYS HN . 27508 1 11 . 1 1 5 5 LYS CA C 13 53.014 0.000 . . . . . . . 631 LYS CA . 27508 1 12 . 1 1 5 5 LYS CB C 13 31.412 0.000 . . . . . . . 631 LYS CB . 27508 1 13 . 1 1 5 5 LYS N N 15 120.865 0.000 . . . . . . . 631 LYS N . 27508 1 14 . 1 1 6 6 ILE H H 1 9.561 0.000 . . . . . . . 632 ILE HN . 27508 1 15 . 1 1 6 6 ILE CA C 13 60.295 0.000 . . . . . . . 632 ILE CA . 27508 1 16 . 1 1 6 6 ILE CB C 13 36.467 0.000 . . . . . . . 632 ILE CB . 27508 1 17 . 1 1 6 6 ILE N N 15 126.146 0.000 . . . . . . . 632 ILE N . 27508 1 18 . 1 1 7 7 ASP H H 1 9.533 0.000 . . . . . . . 633 ASP HN . 27508 1 19 . 1 1 7 7 ASP CA C 13 50.427 0.000 . . . . . . . 633 ASP CA . 27508 1 20 . 1 1 7 7 ASP CB C 13 38.332 0.000 . . . . . . . 633 ASP CB . 27508 1 21 . 1 1 7 7 ASP N N 15 130.107 0.000 . . . . . . . 633 ASP N . 27508 1 22 . 1 1 8 8 VAL H H 1 8.582 0.000 . . . . . . . 634 VAL HN . 27508 1 23 . 1 1 8 8 VAL CA C 13 63.123 0.000 . . . . . . . 634 VAL CA . 27508 1 24 . 1 1 8 8 VAL CB C 13 29.246 0.000 . . . . . . . 634 VAL CB . 27508 1 25 . 1 1 8 8 VAL N N 15 126.146 0.000 . . . . . . . 634 VAL N . 27508 1 26 . 1 1 9 9 ASN H H 1 8.127 0.000 . . . . . . . 635 ASN HN . 27508 1 27 . 1 1 9 9 ASN CA C 13 54.398 0.000 . . . . . . . 635 ASN CA . 27508 1 28 . 1 1 9 9 ASN CB C 13 35.564 0.000 . . . . . . . 635 ASN CB . 27508 1 29 . 1 1 9 9 ASN N N 15 118.529 0.000 . . . . . . . 635 ASN N . 27508 1 30 . 1 1 10 10 ASP H H 1 7.558 0.000 . . . . . . . 636 ASP HN . 27508 1 31 . 1 1 10 10 ASP CA C 13 54.037 0.000 . . . . . . . 636 ASP CA . 27508 1 32 . 1 1 10 10 ASP CB C 13 39.897 0.000 . . . . . . . 636 ASP CB . 27508 1 33 . 1 1 10 10 ASP N N 15 120.357 0.000 . . . . . . . 636 ASP N . 27508 1 34 . 1 1 11 11 TRP H H 1 7.785 0.000 . . . . . . . 637 TRP HN . 27508 1 35 . 1 1 11 11 TRP CA C 13 55.481 0.000 . . . . . . . 637 TRP CA . 27508 1 36 . 1 1 11 11 TRP CB C 13 27.802 0.000 . . . . . . . 637 TRP CB . 27508 1 37 . 1 1 11 11 TRP N N 15 121.779 0.000 . . . . . . . 637 TRP N . 27508 1 38 . 1 1 12 12 LYS H H 1 7.926 0.000 . . . . . . . 638 LYS HN . 27508 1 39 . 1 1 12 12 LYS CA C 13 57.226 0.000 . . . . . . . 638 LYS CA . 27508 1 40 . 1 1 12 12 LYS CB C 13 29.908 0.000 . . . . . . . 638 LYS CB . 27508 1 41 . 1 1 12 12 LYS N N 15 119.341 0.000 . . . . . . . 638 LYS N . 27508 1 42 . 1 1 13 13 VAL H H 1 7.860 0.000 . . . . . . . 639 VAL HN . 27508 1 43 . 1 1 13 13 VAL CA C 13 61.919 0.000 . . . . . . . 639 VAL CA . 27508 1 44 . 1 1 13 13 VAL CB C 13 29.186 0.000 . . . . . . . 639 VAL CB . 27508 1 45 . 1 1 13 13 VAL N N 15 115.380 0.000 . . . . . . . 639 VAL N . 27508 1 46 . 1 1 14 14 ASN H H 1 7.294 0.000 . . . . . . . 640 ASN HN . 27508 1 47 . 1 1 14 14 ASN CA C 13 51.149 0.000 . . . . . . . 640 ASN CA . 27508 1 48 . 1 1 14 14 ASN CB C 13 37.249 0.000 . . . . . . . 640 ASN CB . 27508 1 49 . 1 1 14 14 ASN N N 15 118.224 0.000 . . . . . . . 640 ASN N . 27508 1 50 . 1 1 15 15 THR H H 1 6.983 0.000 . . . . . . . 641 THR HN . 27508 1 51 . 1 1 15 15 THR CA C 13 60.896 0.000 . . . . . . . 641 THR CA . 27508 1 52 . 1 1 15 15 THR CB C 13 68.478 0.000 . . . . . . . 641 THR CB . 27508 1 53 . 1 1 15 15 THR N N 15 115.583 0.000 . . . . . . . 641 THR N . 27508 1 54 . 1 1 16 16 ARG H H 1 9.733 0.000 . . . . . . . 642 ARG HN . 27508 1 55 . 1 1 16 16 ARG CA C 13 51.088 0.000 . . . . . . . 642 ARG CA . 27508 1 56 . 1 1 16 16 ARG CB C 13 29.366 0.000 . . . . . . . 642 ARG CB . 27508 1 57 . 1 1 16 16 ARG N N 15 129.294 0.000 . . . . . . . 642 ARG N . 27508 1 58 . 1 1 17 17 LEU H H 1 8.592 0.000 . . . . . . . 643 LEU HN . 27508 1 59 . 1 1 17 17 LEU CA C 13 50.547 0.000 . . . . . . . 643 LEU CA . 27508 1 60 . 1 1 17 17 LEU CB C 13 41.942 0.000 . . . . . . . 643 LEU CB . 27508 1 61 . 1 1 17 17 LEU N N 15 121.604 0.000 . . . . . . . 643 LEU N . 27508 1 62 . 1 1 18 18 LYS H H 1 8.927 0.000 . . . . . . . 644 LYS HN . 27508 1 63 . 1 1 18 18 LYS CA C 13 52.713 0.000 . . . . . . . 644 LYS CA . 27508 1 64 . 1 1 18 18 LYS CB C 13 32.616 0.000 . . . . . . . 644 LYS CB . 27508 1 65 . 1 1 18 18 LYS N N 15 123.302 0.000 . . . . . . . 644 LYS N . 27508 1 66 . 1 1 19 19 HIS CA C 13 54.012 0.000 . . . . . . . 645 HIS CA . 27508 1 67 . 1 1 19 19 HIS CB C 13 24.612 0.000 . . . . . . . 645 HIS CB . 27508 1 68 . 1 1 20 20 ALA H H 1 7.396 0.000 . . . . . . . 646 ALA HN . 27508 1 69 . 1 1 20 20 ALA CA C 13 48.384 0.124 . . . . . . . 646 ALA CA . 27508 1 70 . 1 1 20 20 ALA CB C 13 19.370 0.173 . . . . . . . 646 ALA CB . 27508 1 71 . 1 1 20 20 ALA N N 15 116.323 0.000 . . . . . . . 646 ALA N . 27508 1 72 . 1 1 21 21 THR H H 1 8.575 0.000 . . . . . . . 647 THR HN . 27508 1 73 . 1 1 21 21 THR CA C 13 57.286 0.000 . . . . . . . 647 THR CA . 27508 1 74 . 1 1 21 21 THR CB C 13 66.673 0.000 . . . . . . . 647 THR CB . 27508 1 75 . 1 1 21 21 THR N N 15 110.505 0.000 . . . . . . . 647 THR N . 27508 1 76 . 1 1 22 22 PRO CA C 13 62.412 0.000 . . . . . . . 648 PRO CA . 27508 1 77 . 1 1 22 22 PRO CB C 13 36.226 0.000 . . . . . . . 648 PRO CB . 27508 1 78 . 1 1 23 23 ASP H H 1 7.647 0.006 . . . . . . . 649 ASP HN . 27508 1 79 . 1 1 23 23 ASP CA C 13 51.084 0.176 . . . . . . . 649 ASP CA . 27508 1 80 . 1 1 23 23 ASP CB C 13 39.020 0.147 . . . . . . . 649 ASP CB . 27508 1 81 . 1 1 23 23 ASP N N 15 110.820 0.112 . . . . . . . 649 ASP N . 27508 1 82 . 1 1 24 24 SER H H 1 8.047 0.000 . . . . . . . 650 SER HN . 27508 1 83 . 1 1 24 24 SER CA C 13 57.226 0.000 . . . . . . . 650 SER CA . 27508 1 84 . 1 1 24 24 SER CB C 13 60.596 0.000 . . . . . . . 650 SER CB . 27508 1 85 . 1 1 24 24 SER N N 15 119.341 0.000 . . . . . . . 650 SER N . 27508 1 86 . 1 1 25 25 ASN H H 1 8.889 0.000 . . . . . . . 651 ASN HN . 27508 1 87 . 1 1 25 25 ASN CA C 13 53.315 0.000 . . . . . . . 651 ASN CA . 27508 1 88 . 1 1 25 25 ASN CB C 13 33.278 0.000 . . . . . . . 651 ASN CB . 27508 1 89 . 1 1 25 25 ASN N N 15 125.740 0.000 . . . . . . . 651 ASN N . 27508 1 90 . 1 1 26 26 ILE H H 1 8.211 0.000 . . . . . . . 652 ILE HN . 27508 1 91 . 1 1 26 26 ILE CA C 13 61.498 0.000 . . . . . . . 652 ILE CA . 27508 1 92 . 1 1 26 26 ILE CB C 13 35.624 0.000 . . . . . . . 652 ILE CB . 27508 1 93 . 1 1 26 26 ILE N N 15 111.216 0.000 . . . . . . . 652 ILE N . 27508 1 94 . 1 1 27 27 VAL H H 1 6.674 0.000 . . . . . . . 653 VAL HN . 27508 1 95 . 1 1 27 27 VAL CA C 13 63.725 0.000 . . . . . . . 653 VAL CA . 27508 1 96 . 1 1 27 27 VAL CB C 13 29.487 0.000 . . . . . . . 653 VAL CB . 27508 1 97 . 1 1 27 27 VAL N N 15 119.646 0.000 . . . . . . . 653 VAL N . 27508 1 98 . 1 1 28 28 LYS H H 1 7.593 0.000 . . . . . . . 654 LYS HN . 27508 1 99 . 1 1 28 28 LYS CA C 13 57.166 0.000 . . . . . . . 654 LYS CA . 27508 1 100 . 1 1 28 28 LYS CB C 13 29.366 0.000 . . . . . . . 654 LYS CB . 27508 1 101 . 1 1 28 28 LYS N N 15 117.919 0.000 . . . . . . . 654 LYS N . 27508 1 102 . 1 1 29 29 TRP H H 1 9.183 0.000 . . . . . . . 655 TRP HN . 27508 1 103 . 1 1 29 29 TRP CA C 13 54.819 0.000 . . . . . . . 655 TRP CA . 27508 1 104 . 1 1 29 29 TRP CB C 13 27.982 0.000 . . . . . . . 655 TRP CB . 27508 1 105 . 1 1 29 29 TRP N N 15 119.443 0.000 . . . . . . . 655 TRP N . 27508 1 106 . 1 1 30 30 PHE H H 1 8.355 0.000 . . . . . . . 656 PHE HN . 27508 1 107 . 1 1 30 30 PHE CA C 13 60.235 0.000 . . . . . . . 656 PHE CA . 27508 1 108 . 1 1 30 30 PHE CB C 13 35.985 0.000 . . . . . . . 656 PHE CB . 27508 1 109 . 1 1 30 30 PHE N N 15 122.287 0.000 . . . . . . . 656 PHE N . 27508 1 110 . 1 1 31 31 TRP H H 1 7.839 0.000 . . . . . . . 657 TRP HN . 27508 1 111 . 1 1 31 31 TRP CA C 13 56.624 0.000 . . . . . . . 657 TRP CA . 27508 1 112 . 1 1 31 31 TRP CB C 13 26.538 0.000 . . . . . . . 657 TRP CB . 27508 1 113 . 1 1 31 31 TRP N N 15 116.193 0.000 . . . . . . . 657 TRP N . 27508 1 114 . 1 1 32 32 LYS H H 1 8.108 0.000 . . . . . . . 658 LYS HN . 27508 1 115 . 1 1 32 32 LYS CA C 13 57.046 0.000 . . . . . . . 658 LYS CA . 27508 1 116 . 1 1 32 32 LYS CB C 13 30.028 0.000 . . . . . . . 658 LYS CB . 27508 1 117 . 1 1 32 32 LYS N N 15 121.880 0.000 . . . . . . . 658 LYS N . 27508 1 118 . 1 1 33 33 ALA H H 1 8.452 0.000 . . . . . . . 659 ALA HN . 27508 1 119 . 1 1 33 33 ALA CA C 13 52.593 0.000 . . . . . . . 659 ALA CA . 27508 1 120 . 1 1 33 33 ALA CB C 13 14.444 0.000 . . . . . . . 659 ALA CB . 27508 1 121 . 1 1 33 33 ALA N N 15 123.099 0.000 . . . . . . . 659 ALA N . 27508 1 122 . 1 1 34 34 VAL H H 1 7.730 0.000 . . . . . . . 660 VAL HN . 27508 1 123 . 1 1 34 34 VAL CA C 13 64.627 0.000 . . . . . . . 660 VAL CA . 27508 1 124 . 1 1 34 34 VAL CB C 13 28.885 0.000 . . . . . . . 660 VAL CB . 27508 1 125 . 1 1 34 34 VAL N N 15 115.685 0.000 . . . . . . . 660 VAL N . 27508 1 126 . 1 1 35 35 GLU H H 1 8.173 0.000 . . . . . . . 661 GLU HN . 27508 1 127 . 1 1 35 35 GLU CA C 13 56.805 0.000 . . . . . . . 661 GLU CA . 27508 1 128 . 1 1 35 35 GLU CB C 13 27.080 0.000 . . . . . . . 661 GLU CB . 27508 1 129 . 1 1 35 35 GLU N N 15 117.562 0.000 . . . . . . . 661 GLU N . 27508 1 130 . 1 1 36 36 PHE H H 1 7.895 0.000 . . . . . . . 662 PHE HN . 27508 1 131 . 1 1 36 36 PHE CA C 13 57.527 0.000 . . . . . . . 662 PHE CA . 27508 1 132 . 1 1 36 36 PHE CB C 13 37.309 0.000 . . . . . . . 662 PHE CB . 27508 1 133 . 1 1 36 36 PHE N N 15 120.070 0.000 . . . . . . . 662 PHE N . 27508 1 134 . 1 1 37 37 PHE H H 1 8.307 0.000 . . . . . . . 663 PHE HN . 27508 1 135 . 1 1 37 37 PHE CA C 13 51.931 0.000 . . . . . . . 663 PHE CA . 27508 1 136 . 1 1 37 37 PHE CB C 13 36.527 0.000 . . . . . . . 663 PHE CB . 27508 1 137 . 1 1 37 37 PHE N N 15 120.612 0.000 . . . . . . . 663 PHE N . 27508 1 138 . 1 1 38 38 ASP H H 1 7.650 0.000 . . . . . . . 664 ASP HN . 27508 1 139 . 1 1 38 38 ASP CA C 13 49.705 0.000 . . . . . . . 664 ASP CA . 27508 1 140 . 1 1 38 38 ASP CB C 13 38.513 0.000 . . . . . . . 664 ASP CB . 27508 1 141 . 1 1 38 38 ASP N N 15 117.513 0.000 . . . . . . . 664 ASP N . 27508 1 142 . 1 1 39 39 GLU H H 1 8.625 0.000 . . . . . . . 665 GLU HN . 27508 1 143 . 1 1 39 39 GLU CA C 13 57.632 0.000 . . . . . . . 665 GLU CA . 27508 1 144 . 1 1 39 39 GLU CB C 13 26.899 0.000 . . . . . . . 665 GLU CB . 27508 1 145 . 1 1 39 39 GLU N N 15 119.544 0.000 . . . . . . . 665 GLU N . 27508 1 146 . 1 1 40 40 GLU H H 1 8.296 0.000 . . . . . . . 666 GLU HN . 27508 1 147 . 1 1 40 40 GLU CA C 13 57.162 0.109 . . . . . . . 666 GLU CA . 27508 1 148 . 1 1 40 40 GLU CB C 13 26.567 0.000 . . . . . . . 666 GLU CB . 27508 1 149 . 1 1 40 40 GLU N N 15 118.084 0.000 . . . . . . . 666 GLU N . 27508 1 150 . 1 1 41 41 ARG H H 1 8.161 0.000 . . . . . . . 667 ARG HN . 27508 1 151 . 1 1 41 41 ARG CA C 13 57.453 0.107 . . . . . . . 667 ARG CA . 27508 1 152 . 1 1 41 41 ARG CB C 13 26.221 0.016 . . . . . . . 667 ARG CB . 27508 1 153 . 1 1 41 41 ARG N N 15 120.458 0.000 . . . . . . . 667 ARG N . 27508 1 154 . 1 1 42 42 ARG H H 1 8.717 0.000 . . . . . . . 668 ARG HN . 27508 1 155 . 1 1 42 42 ARG CA C 13 59.443 0.000 . . . . . . . 668 ARG CA . 27508 1 156 . 1 1 42 42 ARG CB C 13 28.558 0.036 . . . . . . . 668 ARG CB . 27508 1 157 . 1 1 42 42 ARG N N 15 119.544 0.000 . . . . . . . 668 ARG N . 27508 1 158 . 1 1 43 43 ALA H H 1 8.318 0.000 . . . . . . . 669 ALA HN . 27508 1 159 . 1 1 43 43 ALA CA C 13 52.855 0.142 . . . . . . . 669 ALA CA . 27508 1 160 . 1 1 43 43 ALA CB C 13 15.513 0.047 . . . . . . . 669 ALA CB . 27508 1 161 . 1 1 43 43 ALA N N 15 120.865 0.000 . . . . . . . 669 ALA N . 27508 1 162 . 1 1 44 44 ARG H H 1 8.292 0.000 . . . . . . . 670 ARG HN . 27508 1 163 . 1 1 44 44 ARG CA C 13 56.444 0.000 . . . . . . . 670 ARG CA . 27508 1 164 . 1 1 44 44 ARG CB C 13 27.621 0.000 . . . . . . . 670 ARG CB . 27508 1 165 . 1 1 44 44 ARG N N 15 118.935 0.000 . . . . . . . 670 ARG N . 27508 1 166 . 1 1 45 45 LEU H H 1 8.634 0.000 . . . . . . . 671 LEU HN . 27508 1 167 . 1 1 45 45 LEU CA C 13 55.842 0.000 . . . . . . . 671 LEU CA . 27508 1 168 . 1 1 45 45 LEU CB C 13 38.813 0.000 . . . . . . . 671 LEU CB . 27508 1 169 . 1 1 45 45 LEU N N 15 123.302 0.000 . . . . . . . 671 LEU N . 27508 1 170 . 1 1 46 46 LEU H H 1 8.599 0.000 . . . . . . . 672 LEU HN . 27508 1 171 . 1 1 46 46 LEU CA C 13 56.263 0.000 . . . . . . . 672 LEU CA . 27508 1 172 . 1 1 46 46 LEU CB C 13 38.994 0.000 . . . . . . . 672 LEU CB . 27508 1 173 . 1 1 46 46 LEU N N 15 121.271 0.000 . . . . . . . 672 LEU N . 27508 1 174 . 1 1 47 47 GLN H H 1 8.727 0.000 . . . . . . . 673 GLN HN . 27508 1 175 . 1 1 47 47 GLN CA C 13 56.564 0.000 . . . . . . . 673 GLN CA . 27508 1 176 . 1 1 47 47 GLN CB C 13 25.997 0.000 . . . . . . . 673 GLN CB . 27508 1 177 . 1 1 47 47 GLN N N 15 123.099 0.000 . . . . . . . 673 GLN N . 27508 1 178 . 1 1 48 48 PHE H H 1 8.789 0.000 . . . . . . . 674 PHE HN . 27508 1 179 . 1 1 48 48 PHE CA C 13 57.467 0.000 . . . . . . . 674 PHE CA . 27508 1 180 . 1 1 48 48 PHE CB C 13 37.129 0.000 . . . . . . . 674 PHE CB . 27508 1 181 . 1 1 48 48 PHE N N 15 123.201 0.000 . . . . . . . 674 PHE N . 27508 1 182 . 1 1 49 49 VAL H H 1 7.822 0.000 . . . . . . . 675 VAL HN . 27508 1 183 . 1 1 49 49 VAL CA C 13 62.702 0.000 . . . . . . . 675 VAL CA . 27508 1 184 . 1 1 49 49 VAL CB C 13 30.750 0.000 . . . . . . . 675 VAL CB . 27508 1 185 . 1 1 49 49 VAL N N 15 111.521 0.000 . . . . . . . 675 VAL N . 27508 1 186 . 1 1 50 50 THR H H 1 8.237 0.000 . . . . . . . 676 THR HN . 27508 1 187 . 1 1 50 50 THR CA C 13 58.790 0.000 . . . . . . . 676 THR CA . 27508 1 188 . 1 1 50 50 THR CB C 13 70.163 0.000 . . . . . . . 676 THR CB . 27508 1 189 . 1 1 50 50 THR N N 15 128.482 0.000 . . . . . . . 676 THR N . 27508 1 190 . 1 1 51 51 GLY H H 1 8.497 0.000 . . . . . . . 677 GLY HN . 27508 1 191 . 1 1 51 51 GLY CA C 13 42.424 0.000 . . . . . . . 677 GLY CA . 27508 1 192 . 1 1 51 51 GLY N N 15 112.130 0.000 . . . . . . . 677 GLY N . 27508 1 193 . 1 1 52 52 SER H H 1 8.137 0.000 . . . . . . . 678 SER HN . 27508 1 194 . 1 1 52 52 SER CA C 13 53.616 0.000 . . . . . . . 678 SER CA . 27508 1 195 . 1 1 52 52 SER CB C 13 62.160 0.000 . . . . . . . 678 SER CB . 27508 1 196 . 1 1 52 52 SER N N 15 114.771 0.000 . . . . . . . 678 SER N . 27508 1 197 . 1 1 53 53 SER H H 1 8.478 0.000 . . . . . . . 679 SER HN . 27508 1 198 . 1 1 53 53 SER CA C 13 55.601 0.000 . . . . . . . 679 SER CA . 27508 1 199 . 1 1 53 53 SER CB C 13 61.679 0.000 . . . . . . . 679 SER CB . 27508 1 200 . 1 1 53 53 SER N N 15 118.224 0.000 . . . . . . . 679 SER N . 27508 1 201 . 1 1 54 54 ARG H H 1 7.865 0.000 . . . . . . . 680 ARG HN . 27508 1 202 . 1 1 54 54 ARG CA C 13 52.172 0.000 . . . . . . . 680 ARG CA . 27508 1 203 . 1 1 54 54 ARG CB C 13 29.126 0.000 . . . . . . . 680 ARG CB . 27508 1 204 . 1 1 54 54 ARG N N 15 119.544 0.000 . . . . . . . 680 ARG N . 27508 1 205 . 1 1 55 55 VAL H H 1 8.225 0.000 . . . . . . . 681 VAL HN . 27508 1 206 . 1 1 55 55 VAL CA C 13 56.985 0.000 . . . . . . . 681 VAL CA . 27508 1 207 . 1 1 55 55 VAL CB C 13 31.051 0.000 . . . . . . . 681 VAL CB . 27508 1 208 . 1 1 55 55 VAL N N 15 125.029 0.000 . . . . . . . 681 VAL N . 27508 1 209 . 1 1 56 56 PRO CA C 13 59.994 0.000 . . . . . . . 682 PRO CA . 27508 1 210 . 1 1 56 56 PRO CB C 13 29.487 0.000 . . . . . . . 682 PRO CB . 27508 1 211 . 1 1 57 57 LEU H H 1 8.603 0.000 . . . . . . . 683 LEU HN . 27508 1 212 . 1 1 57 57 LEU CA C 13 55.541 0.000 . . . . . . . 683 LEU CA . 27508 1 213 . 1 1 57 57 LEU CB C 13 39.054 0.000 . . . . . . . 683 LEU CB . 27508 1 214 . 1 1 57 57 LEU N N 15 124.826 0.000 . . . . . . . 683 LEU N . 27508 1 215 . 1 1 58 58 GLN H H 1 8.152 0.000 . . . . . . . 684 GLN HN . 27508 1 216 . 1 1 58 58 GLN CA C 13 53.917 0.000 . . . . . . . 684 GLN CA . 27508 1 217 . 1 1 58 58 GLN CB C 13 25.756 0.000 . . . . . . . 684 GLN CB . 27508 1 218 . 1 1 58 58 GLN N N 15 113.349 0.000 . . . . . . . 684 GLN N . 27508 1 219 . 1 1 59 59 GLY H H 1 7.941 0.000 . . . . . . . 685 GLY HN . 27508 1 220 . 1 1 59 59 GLY CA C 13 41.521 0.000 . . . . . . . 685 GLY CA . 27508 1 221 . 1 1 59 59 GLY N N 15 107.357 0.000 . . . . . . . 685 GLY N . 27508 1 222 . 1 1 60 60 PHE H H 1 9.470 0.000 . . . . . . . 686 PHE HN . 27508 1 223 . 1 1 60 60 PHE CA C 13 60.716 0.000 . . . . . . . 686 PHE CA . 27508 1 224 . 1 1 60 60 PHE CB C 13 36.587 0.000 . . . . . . . 686 PHE CB . 27508 1 225 . 1 1 60 60 PHE N N 15 118.326 0.000 . . . . . . . 686 PHE N . 27508 1 226 . 1 1 61 61 LYS H H 1 9.373 0.000 . . . . . . . 687 LYS HN . 27508 1 227 . 1 1 61 61 LYS CA C 13 55.662 0.000 . . . . . . . 687 LYS CA . 27508 1 228 . 1 1 61 61 LYS CB C 13 28.584 0.000 . . . . . . . 687 LYS CB . 27508 1 229 . 1 1 61 61 LYS N N 15 120.966 0.000 . . . . . . . 687 LYS N . 27508 1 230 . 1 1 62 62 ALA H H 1 7.626 0.000 . . . . . . . 688 ALA HN . 27508 1 231 . 1 1 62 62 ALA CA C 13 47.960 0.000 . . . . . . . 688 ALA CA . 27508 1 232 . 1 1 62 62 ALA CB C 13 17.332 0.000 . . . . . . . 688 ALA CB . 27508 1 233 . 1 1 62 62 ALA N N 15 121.779 0.000 . . . . . . . 688 ALA N . 27508 1 234 . 1 1 63 63 LEU H H 1 6.952 0.000 . . . . . . . 689 LEU HN . 27508 1 235 . 1 1 63 63 LEU CA C 13 54.639 0.000 . . . . . . . 689 LEU CA . 27508 1 236 . 1 1 63 63 LEU CB C 13 40.438 0.000 . . . . . . . 689 LEU CB . 27508 1 237 . 1 1 63 63 LEU N N 15 121.982 0.000 . . . . . . . 689 LEU N . 27508 1 238 . 1 1 64 64 GLN H H 1 9.069 0.000 . . . . . . . 690 GLN HN . 27508 1 239 . 1 1 64 64 GLN CA C 13 52.593 0.000 . . . . . . . 690 GLN CA . 27508 1 240 . 1 1 64 64 GLN CB C 13 28.885 0.000 . . . . . . . 690 GLN CB . 27508 1 241 . 1 1 64 64 GLN N N 15 123.810 0.000 . . . . . . . 690 GLN N . 27508 1 242 . 1 1 65 65 GLY H H 1 8.661 0.000 . . . . . . . 691 GLY HN . 27508 1 243 . 1 1 65 65 GLY CA C 13 41.358 0.198 . . . . . . . 691 GLY CA . 27508 1 244 . 1 1 65 65 GLY N N 15 112.029 0.000 . . . . . . . 691 GLY N . 27508 1 245 . 1 1 66 66 ALA H H 1 8.294 0.000 . . . . . . . 692 ALA HN . 27508 1 246 . 1 1 66 66 ALA CA C 13 52.172 0.000 . . . . . . . 692 ALA CA . 27508 1 247 . 1 1 66 66 ALA CB C 13 16.068 0.000 . . . . . . . 692 ALA CB . 27508 1 248 . 1 1 66 66 ALA N N 15 123.810 0.000 . . . . . . . 692 ALA N . 27508 1 249 . 1 1 67 67 ALA H H 1 8.615 0.000 . . . . . . . 693 ALA HN . 27508 1 250 . 1 1 67 67 ALA CA C 13 49.047 0.185 . . . . . . . 693 ALA CA . 27508 1 251 . 1 1 67 67 ALA CB C 13 17.002 0.151 . . . . . . . 693 ALA CB . 27508 1 252 . 1 1 67 67 ALA N N 15 118.935 0.000 . . . . . . . 693 ALA N . 27508 1 253 . 1 1 68 68 GLY H H 1 7.498 0.000 . . . . . . . 694 GLY HN . 27508 1 254 . 1 1 68 68 GLY CA C 13 42.063 0.000 . . . . . . . 694 GLY CA . 27508 1 255 . 1 1 68 68 GLY N N 15 107.865 0.000 . . . . . . . 694 GLY N . 27508 1 256 . 1 1 69 69 PRO CA C 13 61.398 0.000 . . . . . . . 695 PRO CA . 27508 1 257 . 1 1 69 69 PRO CB C 13 29.727 0.000 . . . . . . . 695 PRO CB . 27508 1 258 . 1 1 70 70 ARG H H 1 8.305 0.000 . . . . . . . 696 ARG HN . 27508 1 259 . 1 1 70 70 ARG CA C 13 52.201 0.000 . . . . . . . 696 ARG CA . 27508 1 260 . 1 1 70 70 ARG CB C 13 29.319 0.000 . . . . . . . 696 ARG CB . 27508 1 261 . 1 1 70 70 ARG N N 15 125.667 0.000 . . . . . . . 696 ARG N . 27508 1 262 . 1 1 71 71 LEU H H 1 8.312 0.000 . . . . . . . 697 LEU HN . 27508 1 263 . 1 1 71 71 LEU CA C 13 53.194 0.000 . . . . . . . 697 LEU CA . 27508 1 264 . 1 1 71 71 LEU CB C 13 38.934 0.000 . . . . . . . 697 LEU CB . 27508 1 265 . 1 1 71 71 LEU N N 15 125.638 0.000 . . . . . . . 697 LEU N . 27508 1 266 . 1 1 72 72 PHE H H 1 9.400 0.000 . . . . . . . 698 PHE HN . 27508 1 267 . 1 1 72 72 PHE CA C 13 57.046 0.000 . . . . . . . 698 PHE CA . 27508 1 268 . 1 1 72 72 PHE CB C 13 36.888 0.000 . . . . . . . 698 PHE CB . 27508 1 269 . 1 1 72 72 PHE N N 15 124.419 0.000 . . . . . . . 698 PHE N . 27508 1 270 . 1 1 73 73 THR H H 1 8.704 0.000 . . . . . . . 699 THR HN . 27508 1 271 . 1 1 73 73 THR CA C 13 58.490 0.000 . . . . . . . 699 THR CA . 27508 1 272 . 1 1 73 73 THR CB C 13 70.404 0.000 . . . . . . . 699 THR CB . 27508 1 273 . 1 1 73 73 THR N N 15 124.623 0.000 . . . . . . . 699 THR N . 27508 1 274 . 1 1 74 74 ILE H H 1 8.470 0.000 . . . . . . . 700 ILE HN . 27508 1 275 . 1 1 74 74 ILE CA C 13 58.008 0.000 . . . . . . . 700 ILE CA . 27508 1 276 . 1 1 74 74 ILE CB C 13 37.309 0.000 . . . . . . . 700 ILE CB . 27508 1 277 . 1 1 74 74 ILE N N 15 125.870 0.000 . . . . . . . 700 ILE N . 27508 1 278 . 1 1 75 75 HIS H H 1 9.175 0.000 . . . . . . . 701 HIS HN . 27508 1 279 . 1 1 75 75 HIS CA C 13 48.982 0.000 . . . . . . . 701 HIS CA . 27508 1 280 . 1 1 75 75 HIS CB C 13 29.848 0.000 . . . . . . . 701 HIS CB . 27508 1 281 . 1 1 75 75 HIS N N 15 128.787 0.000 . . . . . . . 701 HIS N . 27508 1 282 . 1 1 76 76 GLN H H 1 7.780 0.000 . . . . . . . 702 GLN HN . 27508 1 283 . 1 1 76 76 GLN CA C 13 52.954 0.000 . . . . . . . 702 GLN CA . 27508 1 284 . 1 1 76 76 GLN CB C 13 26.779 0.000 . . . . . . . 702 GLN CB . 27508 1 285 . 1 1 76 76 GLN N N 15 127.568 0.000 . . . . . . . 702 GLN N . 27508 1 286 . 1 1 77 77 ILE H H 1 7.554 0.000 . . . . . . . 703 ILE HN . 27508 1 287 . 1 1 77 77 ILE CA C 13 56.504 0.000 . . . . . . . 703 ILE CA . 27508 1 288 . 1 1 77 77 ILE CB C 13 38.212 0.000 . . . . . . . 703 ILE CB . 27508 1 289 . 1 1 77 77 ILE N N 15 121.677 0.000 . . . . . . . 703 ILE N . 27508 1 290 . 1 1 78 78 ASP H H 1 8.289 0.000 . . . . . . . 704 ASP HN . 27508 1 291 . 1 1 78 78 ASP CA C 13 50.908 0.000 . . . . . . . 704 ASP CA . 27508 1 292 . 1 1 78 78 ASP CB C 13 37.309 0.000 . . . . . . . 704 ASP CB . 27508 1 293 . 1 1 78 78 ASP N N 15 121.828 0.000 . . . . . . . 704 ASP N . 27508 1 294 . 1 1 79 79 ALA H H 1 7.022 0.000 . . . . . . . 705 ALA HN . 27508 1 295 . 1 1 79 79 ALA CA C 13 47.899 0.000 . . . . . . . 705 ALA CA . 27508 1 296 . 1 1 79 79 ALA CB C 13 20.100 0.000 . . . . . . . 705 ALA CB . 27508 1 297 . 1 1 79 79 ALA N N 15 124.521 0.000 . . . . . . . 705 ALA N . 27508 1 298 . 1 1 80 80 ASN H H 1 8.300 0.000 . . . . . . . 706 ASN HN . 27508 1 299 . 1 1 80 80 ASN CA C 13 51.750 0.000 . . . . . . . 706 ASN CA . 27508 1 300 . 1 1 80 80 ASN CB C 13 36.647 0.000 . . . . . . . 706 ASN CB . 27508 1 301 . 1 1 80 80 ASN N N 15 119.167 0.000 . . . . . . . 706 ASN N . 27508 1 302 . 1 1 81 81 THR H H 1 8.537 0.000 . . . . . . . 707 THR HN . 27508 1 303 . 1 1 81 81 THR CA C 13 60.716 0.000 . . . . . . . 707 THR CA . 27508 1 304 . 1 1 81 81 THR CB C 13 65.289 0.000 . . . . . . . 707 THR CB . 27508 1 305 . 1 1 81 81 THR N N 15 114.974 0.000 . . . . . . . 707 THR N . 27508 1 306 . 1 1 82 82 ASN H H 1 8.981 0.000 . . . . . . . 708 ASN HN . 27508 1 307 . 1 1 82 82 ASN CA C 13 51.115 0.000 . . . . . . . 708 ASN CA . 27508 1 308 . 1 1 82 82 ASN CB C 13 36.415 0.000 . . . . . . . 708 ASN CB . 27508 1 309 . 1 1 82 82 ASN N N 15 117.107 0.000 . . . . . . . 708 ASN N . 27508 1 310 . 1 1 83 83 ASN H H 1 7.937 0.000 . . . . . . . 709 ASN HN . 27508 1 311 . 1 1 83 83 ASN CA C 13 50.968 0.000 . . . . . . . 709 ASN CA . 27508 1 312 . 1 1 83 83 ASN CB C 13 36.166 0.000 . . . . . . . 709 ASN CB . 27508 1 313 . 1 1 83 83 ASN N N 15 120.386 0.000 . . . . . . . 709 ASN N . 27508 1 314 . 1 1 84 84 LEU H H 1 8.765 0.000 . . . . . . . 710 LEU HN . 27508 1 315 . 1 1 84 84 LEU CA C 13 51.269 0.000 . . . . . . . 710 LEU CA . 27508 1 316 . 1 1 84 84 LEU CB C 13 38.874 0.000 . . . . . . . 710 LEU CB . 27508 1 317 . 1 1 84 84 LEU N N 15 120.763 0.000 . . . . . . . 710 LEU N . 27508 1 318 . 1 1 85 85 PRO CA C 13 60.891 0.000 . . . . . . . 711 PRO CA . 27508 1 319 . 1 1 85 85 PRO CB C 13 30.694 0.000 . . . . . . . 711 PRO CB . 27508 1 320 . 1 1 86 86 LYS H H 1 8.333 0.001 . . . . . . . 712 LYS HN . 27508 1 321 . 1 1 86 86 LYS CA C 13 51.964 0.093 . . . . . . . 712 LYS CA . 27508 1 322 . 1 1 86 86 LYS CB C 13 33.802 0.223 . . . . . . . 712 LYS CB . 27508 1 323 . 1 1 86 86 LYS N N 15 120.995 0.000 . . . . . . . 712 LYS N . 27508 1 324 . 1 1 87 87 ALA H H 1 8.496 0.000 . . . . . . . 713 ALA HN . 27508 1 325 . 1 1 87 87 ALA CA C 13 47.899 0.000 . . . . . . . 713 ALA CA . 27508 1 326 . 1 1 87 87 ALA CB C 13 19.919 0.000 . . . . . . . 713 ALA CB . 27508 1 327 . 1 1 87 87 ALA N N 15 125.796 0.000 . . . . . . . 713 ALA N . 27508 1 328 . 1 1 88 88 HIS H H 1 8.912 0.000 . . . . . . . 714 HIS HN . 27508 1 329 . 1 1 88 88 HIS CA C 13 51.450 0.000 . . . . . . . 714 HIS CA . 27508 1 330 . 1 1 88 88 HIS CB C 13 28.705 0.000 . . . . . . . 714 HIS CB . 27508 1 331 . 1 1 88 88 HIS N N 15 121.068 0.000 . . . . . . . 714 HIS N . 27508 1 332 . 1 1 89 89 THR H H 1 8.831 0.000 . . . . . . . 715 THR HN . 27508 1 333 . 1 1 89 89 THR CA C 13 62.280 0.000 . . . . . . . 715 THR CA . 27508 1 334 . 1 1 89 89 THR CB C 13 65.891 0.000 . . . . . . . 715 THR CB . 27508 1 335 . 1 1 89 89 THR N N 15 118.630 0.000 . . . . . . . 715 THR N . 27508 1 336 . 1 1 90 90 CYS H H 1 8.369 0.000 . . . . . . . 716 CYS HN . 27508 1 337 . 1 1 90 90 CYS CA C 13 57.768 0.000 . . . . . . . 716 CYS CA . 27508 1 338 . 1 1 90 90 CYS CB C 13 24.914 0.000 . . . . . . . 716 CYS CB . 27508 1 339 . 1 1 90 90 CYS N N 15 117.716 0.000 . . . . . . . 716 CYS N . 27508 1 340 . 1 1 91 91 PHE H H 1 7.389 0.000 . . . . . . . 717 PHE HN . 27508 1 341 . 1 1 91 91 PHE CA C 13 52.789 0.136 . . . . . . . 717 PHE CA . 27508 1 342 . 1 1 91 91 PHE CB C 13 38.526 0.134 . . . . . . . 717 PHE CB . 27508 1 343 . 1 1 91 91 PHE N N 15 116.091 0.000 . . . . . . . 717 PHE N . 27508 1 344 . 1 1 92 92 ASN H H 1 7.901 0.000 . . . . . . . 718 ASN HN . 27508 1 345 . 1 1 92 92 ASN CA C 13 52.051 0.000 . . . . . . . 718 ASN CA . 27508 1 346 . 1 1 92 92 ASN CB C 13 34.842 0.000 . . . . . . . 718 ASN CB . 27508 1 347 . 1 1 92 92 ASN N N 15 117.919 0.000 . . . . . . . 718 ASN N . 27508 1 348 . 1 1 93 93 ARG H H 1 7.169 0.000 . . . . . . . 719 ARG HN . 27508 1 349 . 1 1 93 93 ARG CA C 13 50.848 0.000 . . . . . . . 719 ARG CA . 27508 1 350 . 1 1 93 93 ARG CB C 13 34.180 0.000 . . . . . . . 719 ARG CB . 27508 1 351 . 1 1 93 93 ARG N N 15 114.873 0.000 . . . . . . . 719 ARG N . 27508 1 352 . 1 1 94 94 ILE H H 1 8.745 0.000 . . . . . . . 720 ILE HN . 27508 1 353 . 1 1 94 94 ILE CA C 13 55.481 0.000 . . . . . . . 720 ILE CA . 27508 1 354 . 1 1 94 94 ILE CB C 13 38.874 0.000 . . . . . . . 720 ILE CB . 27508 1 355 . 1 1 94 94 ILE N N 15 125.130 0.000 . . . . . . . 720 ILE N . 27508 1 356 . 1 1 95 95 ASP H H 1 9.327 0.000 . . . . . . . 721 ASP HN . 27508 1 357 . 1 1 95 95 ASP CA C 13 49.825 0.000 . . . . . . . 721 ASP CA . 27508 1 358 . 1 1 95 95 ASP CB C 13 38.813 0.000 . . . . . . . 721 ASP CB . 27508 1 359 . 1 1 95 95 ASP N N 15 130.107 0.000 . . . . . . . 721 ASP N . 27508 1 360 . 1 1 96 96 ILE H H 1 9.045 0.000 . . . . . . . 722 ILE HN . 27508 1 361 . 1 1 96 96 ILE CA C 13 56.203 0.000 . . . . . . . 722 ILE CA . 27508 1 362 . 1 1 96 96 ILE CB C 13 38.513 0.000 . . . . . . . 722 ILE CB . 27508 1 363 . 1 1 96 96 ILE N N 15 123.969 0.000 . . . . . . . 722 ILE N . 27508 1 364 . 1 1 98 98 PRO CA C 13 58.610 0.000 . . . . . . . 724 PRO CA . 27508 1 365 . 1 1 98 98 PRO CB C 13 24.793 0.000 . . . . . . . 724 PRO CB . 27508 1 366 . 1 1 99 99 TYR H H 1 8.261 0.000 . . . . . . . 725 TYR HN . 27508 1 367 . 1 1 99 99 TYR CA C 13 56.444 0.000 . . . . . . . 725 TYR CA . 27508 1 368 . 1 1 99 99 TYR CB C 13 37.971 0.000 . . . . . . . 725 TYR CB . 27508 1 369 . 1 1 99 99 TYR N N 15 121.982 0.000 . . . . . . . 725 TYR N . 27508 1 370 . 1 1 100 100 GLU H H 1 10.311 0.000 . . . . . . . 726 GLU HN . 27508 1 371 . 1 1 100 100 GLU CA C 13 56.985 0.000 . . . . . . . 726 GLU CA . 27508 1 372 . 1 1 100 100 GLU CB C 13 27.020 0.000 . . . . . . . 726 GLU CB . 27508 1 373 . 1 1 100 100 GLU N N 15 116.498 0.000 . . . . . . . 726 GLU N . 27508 1 374 . 1 1 101 101 SER H H 1 7.350 0.000 . . . . . . . 727 SER HN . 27508 1 375 . 1 1 101 101 SER CA C 13 53.977 0.000 . . . . . . . 727 SER CA . 27508 1 376 . 1 1 101 101 SER CB C 13 63.664 0.000 . . . . . . . 727 SER CB . 27508 1 377 . 1 1 101 101 SER N N 15 110.505 0.000 . . . . . . . 727 SER N . 27508 1 378 . 1 1 102 102 TYR H H 1 7.540 0.000 . . . . . . . 728 TYR HN . 27508 1 379 . 1 1 102 102 TYR CA C 13 58.490 0.000 . . . . . . . 728 TYR CA . 27508 1 380 . 1 1 102 102 TYR CB C 13 34.842 0.000 . . . . . . . 728 TYR CB . 27508 1 381 . 1 1 102 102 TYR N N 15 121.334 0.000 . . . . . . . 728 TYR N . 27508 1 382 . 1 1 103 103 GLU H H 1 8.538 0.000 . . . . . . . 729 GLU HN . 27508 1 383 . 1 1 103 103 GLU CA C 13 58.249 0.000 . . . . . . . 729 GLU CA . 27508 1 384 . 1 1 103 103 GLU CB C 13 25.696 0.000 . . . . . . . 729 GLU CB . 27508 1 385 . 1 1 103 103 GLU N N 15 116.802 0.000 . . . . . . . 729 GLU N . 27508 1 386 . 1 1 104 104 LYS H H 1 7.507 0.000 . . . . . . . 730 LYS HN . 27508 1 387 . 1 1 104 104 LYS CA C 13 56.023 0.000 . . . . . . . 730 LYS CA . 27508 1 388 . 1 1 104 104 LYS CB C 13 30.450 0.000 . . . . . . . 730 LYS CB . 27508 1 389 . 1 1 104 104 LYS N N 15 120.052 0.000 . . . . . . . 730 LYS N . 27508 1 390 . 1 1 105 105 LEU H H 1 7.286 0.000 . . . . . . . 731 LEU HN . 27508 1 391 . 1 1 105 105 LEU CA C 13 57.046 0.000 . . . . . . . 731 LEU CA . 27508 1 392 . 1 1 105 105 LEU CB C 13 38.392 0.000 . . . . . . . 731 LEU CB . 27508 1 393 . 1 1 105 105 LEU N N 15 119.341 0.000 . . . . . . . 731 LEU N . 27508 1 394 . 1 1 106 106 TYR H H 1 8.750 0.000 . . . . . . . 732 TYR HN . 27508 1 395 . 1 1 106 106 TYR CA C 13 60.114 0.000 . . . . . . . 732 TYR CA . 27508 1 396 . 1 1 106 106 TYR CB C 13 35.504 0.000 . . . . . . . 732 TYR CB . 27508 1 397 . 1 1 106 106 TYR N N 15 119.544 0.000 . . . . . . . 732 TYR N . 27508 1 398 . 1 1 107 107 GLU H H 1 7.686 0.000 . . . . . . . 733 GLU HN . 27508 1 399 . 1 1 107 107 GLU CA C 13 56.925 0.000 . . . . . . . 733 GLU CA . 27508 1 400 . 1 1 107 107 GLU CB C 13 27.381 0.000 . . . . . . . 733 GLU CB . 27508 1 401 . 1 1 107 107 GLU N N 15 116.193 0.000 . . . . . . . 733 GLU N . 27508 1 402 . 1 1 108 108 LYS H H 1 8.248 0.000 . . . . . . . 734 LYS HN . 27508 1 403 . 1 1 108 108 LYS CA C 13 55.842 0.000 . . . . . . . 734 LYS CA . 27508 1 404 . 1 1 108 108 LYS CB C 13 29.727 0.000 . . . . . . . 734 LYS CB . 27508 1 405 . 1 1 108 108 LYS N N 15 119.951 0.000 . . . . . . . 734 LYS N . 27508 1 406 . 1 1 109 109 LEU H H 1 8.887 0.000 . . . . . . . 735 LEU HN . 27508 1 407 . 1 1 109 109 LEU CA C 13 55.541 0.000 . . . . . . . 735 LEU CA . 27508 1 408 . 1 1 109 109 LEU CB C 13 40.498 0.000 . . . . . . . 735 LEU CB . 27508 1 409 . 1 1 109 109 LEU N N 15 120.458 0.000 . . . . . . . 735 LEU N . 27508 1 410 . 1 1 110 110 LEU H H 1 8.218 0.000 . . . . . . . 736 LEU HN . 27508 1 411 . 1 1 110 110 LEU CA C 13 55.481 0.000 . . . . . . . 736 LEU CA . 27508 1 412 . 1 1 110 110 LEU CB C 13 38.994 0.000 . . . . . . . 736 LEU CB . 27508 1 413 . 1 1 110 110 LEU N N 15 117.716 0.000 . . . . . . . 736 LEU N . 27508 1 414 . 1 1 111 111 THR H H 1 7.940 0.000 . . . . . . . 737 THR HN . 27508 1 415 . 1 1 111 111 THR CA C 13 64.266 0.000 . . . . . . . 737 THR CA . 27508 1 416 . 1 1 111 111 THR CB C 13 66.131 0.000 . . . . . . . 737 THR CB . 27508 1 417 . 1 1 111 111 THR N N 15 114.260 0.000 . . . . . . . 737 THR N . 27508 1 418 . 1 1 112 112 ALA H H 1 7.955 0.000 . . . . . . . 738 ALA HN . 27508 1 419 . 1 1 112 112 ALA CA C 13 52.232 0.000 . . . . . . . 738 ALA CA . 27508 1 420 . 1 1 112 112 ALA CB C 13 15.948 0.000 . . . . . . . 738 ALA CB . 27508 1 421 . 1 1 112 112 ALA N N 15 121.880 0.000 . . . . . . . 738 ALA N . 27508 1 422 . 1 1 113 113 ILE H H 1 7.603 0.000 . . . . . . . 739 ILE HN . 27508 1 423 . 1 1 113 113 ILE CA C 13 60.656 0.000 . . . . . . . 739 ILE CA . 27508 1 424 . 1 1 113 113 ILE CB C 13 35.263 0.000 . . . . . . . 739 ILE CB . 27508 1 425 . 1 1 113 113 ILE N N 15 109.388 0.000 . . . . . . . 739 ILE N . 27508 1 426 . 1 1 114 114 GLU H H 1 7.741 0.000 . . . . . . . 740 GLU HN . 27508 1 427 . 1 1 114 114 GLU CA C 13 54.939 0.000 . . . . . . . 740 GLU CA . 27508 1 428 . 1 1 114 114 GLU CB C 13 27.321 0.000 . . . . . . . 740 GLU CB . 27508 1 429 . 1 1 114 114 GLU N N 15 120.865 0.000 . . . . . . . 740 GLU N . 27508 1 430 . 1 1 115 115 GLU H H 1 7.797 0.000 . . . . . . . 741 GLU HN . 27508 1 431 . 1 1 115 115 GLU CA C 13 54.759 0.000 . . . . . . . 741 GLU CA . 27508 1 432 . 1 1 115 115 GLU CB C 13 27.200 0.000 . . . . . . . 741 GLU CB . 27508 1 433 . 1 1 115 115 GLU N N 15 119.723 0.000 . . . . . . . 741 GLU N . 27508 1 434 . 1 1 116 116 THR H H 1 7.922 0.000 . . . . . . . 742 THR HN . 27508 1 435 . 1 1 116 116 THR CA C 13 59.633 0.000 . . . . . . . 742 THR CA . 27508 1 436 . 1 1 116 116 THR CB C 13 67.215 0.000 . . . . . . . 742 THR CB . 27508 1 437 . 1 1 116 116 THR N N 15 114.060 0.000 . . . . . . . 742 THR N . 27508 1 438 . 1 1 117 117 SER H H 1 8.329 0.000 . . . . . . . 743 SER HN . 27508 1 439 . 1 1 117 117 SER CA C 13 56.401 0.000 . . . . . . . 743 SER CA . 27508 1 440 . 1 1 117 117 SER CB C 13 61.181 0.000 . . . . . . . 743 SER CB . 27508 1 441 . 1 1 117 117 SER N N 15 118.326 0.000 . . . . . . . 743 SER N . 27508 1 442 . 1 1 118 118 GLY H H 1 8.390 0.000 . . . . . . . 744 GLY HN . 27508 1 443 . 1 1 118 118 GLY CA C 13 42.664 0.000 . . . . . . . 744 GLY CA . 27508 1 444 . 1 1 118 118 GLY N N 15 110.505 0.000 . . . . . . . 744 GLY N . 27508 1 445 . 1 1 119 119 PHE H H 1 7.987 0.000 . . . . . . . 745 PHE HN . 27508 1 446 . 1 1 119 119 PHE CA C 13 54.759 0.000 . . . . . . . 745 PHE CA . 27508 1 447 . 1 1 119 119 PHE CB C 13 37.008 0.000 . . . . . . . 745 PHE CB . 27508 1 448 . 1 1 119 119 PHE N N 15 119.748 0.000 . . . . . . . 745 PHE N . 27508 1 449 . 1 1 120 120 ALA H H 1 8.249 0.000 . . . . . . . 746 ALA HN . 27508 1 450 . 1 1 120 120 ALA CA C 13 49.464 0.000 . . . . . . . 746 ALA CA . 27508 1 451 . 1 1 120 120 ALA CB C 13 16.851 0.000 . . . . . . . 746 ALA CB . 27508 1 452 . 1 1 120 120 ALA N N 15 126.146 0.000 . . . . . . . 746 ALA N . 27508 1 453 . 1 1 121 121 VAL H H 1 8.152 0.000 . . . . . . . 747 VAL HN . 27508 1 454 . 1 1 121 121 VAL CA C 13 59.813 0.000 . . . . . . . 747 VAL CA . 27508 1 455 . 1 1 121 121 VAL CB C 13 30.450 0.000 . . . . . . . 747 VAL CB . 27508 1 456 . 1 1 121 121 VAL N N 15 119.849 0.000 . . . . . . . 747 VAL N . 27508 1 457 . 1 1 122 122 GLU H H 1 7.981 0.000 . . . . . . . 748 GLU HN . 27508 1 458 . 1 1 122 122 GLU CA C 13 55.532 0.000 . . . . . . . 748 GLU CA . 27508 1 459 . 1 1 122 122 GLU CB C 13 28.956 0.000 . . . . . . . 748 GLU CB . 27508 1 460 . 1 1 122 122 GLU N N 15 129.294 0.000 . . . . . . . 748 GLU N . 27508 1 stop_ save_