data_28111 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28111 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments of the N-terminal portion of ALIX-PRD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-27 _Entry.Accession_date 2020-03-27 _Entry.Last_release_date 2020-03-27 _Entry.Original_release_date 2020-03-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _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 Lalit Deshmukh . . . . 28111 2 Ruben Elias . D. . . 28111 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28111 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 292 28111 '15N chemical shifts' 106 28111 '1H chemical shifts' 73 28111 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 . . 2020-11-30 2020-03-27 update BMRB 'update entry citation' 28111 1 . . 2020-08-31 2020-03-27 original author 'original release' 28111 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28111 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32917811 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Proline-rich domain of human ALIX contains multiple TSG101-UEV interaction sites and forms phosphorylation-mediated reversible amyloids ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 39 _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 24274 _Citation.Page_last 24284 _Citation.Year 2020 _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 Ruben Elias . D. . . 28111 1 2 Wen Ma . . . . 28111 1 3 Rodolfo Ghirlando . . . . 28111 1 4 Charles Schwieters . D. . . 28111 1 5 Vijay Reddy . . . . 28111 1 6 Lalit Deshmukh . . . . 28111 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ALIX 28111 1 'CPMG relaxation dispersion' 28111 1 ESCRT 28111 1 'Intrinsically disordered protein' 28111 1 'Proline-rich domain' 28111 1 'carbon-detected NMR' 28111 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28111 _Assembly.ID 1 _Assembly.Name ALIX _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 ALIX 1 $ALIX A . yes native no no . . . 28111 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ALIX _Entity.Sf_category entity _Entity.Sf_framecode ALIX _Entity.Entry_ID 28111 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ALIX _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 ; GDELLKDLQQSIAREPSAPS IPTPAYQSSPAGGHAPTPPT PAPRTMPPTKPQPPARPPPP VLPANRAPSATAPSPVGAGT AAPAPSQTPGSAPPPQAQGW SHPQFEK ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UniProt Q8WUM4 . 'apoptosis-linked gene-2 interacting protein X' . . . . . . . . . . . . . . 28111 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 1 702 GLY . 28111 1 2 703 ASP . 28111 1 3 704 GLU . 28111 1 4 705 LEU . 28111 1 5 706 LEU . 28111 1 6 707 LYS . 28111 1 7 708 ASP . 28111 1 8 709 LEU . 28111 1 9 710 GLN . 28111 1 10 711 GLN . 28111 1 11 712 SER . 28111 1 12 713 ILE . 28111 1 13 714 ALA . 28111 1 14 715 ARG . 28111 1 15 716 GLU . 28111 1 16 717 PRO . 28111 1 17 718 SER . 28111 1 18 719 ALA . 28111 1 19 720 PRO . 28111 1 20 721 SER . 28111 1 21 722 ILE . 28111 1 22 723 PRO . 28111 1 23 724 THR . 28111 1 24 725 PRO . 28111 1 25 726 ALA . 28111 1 26 727 TYR . 28111 1 27 728 GLN . 28111 1 28 729 SER . 28111 1 29 730 SER . 28111 1 30 731 PRO . 28111 1 31 732 ALA . 28111 1 32 733 GLY . 28111 1 33 734 GLY . 28111 1 34 735 HIS . 28111 1 35 736 ALA . 28111 1 36 737 PRO . 28111 1 37 738 THR . 28111 1 38 739 PRO . 28111 1 39 740 PRO . 28111 1 40 741 THR . 28111 1 41 742 PRO . 28111 1 42 743 ALA . 28111 1 43 744 PRO . 28111 1 44 745 ARG . 28111 1 45 746 THR . 28111 1 46 747 MET . 28111 1 47 748 PRO . 28111 1 48 749 PRO . 28111 1 49 750 THR . 28111 1 50 751 LYS . 28111 1 51 752 PRO . 28111 1 52 753 GLN . 28111 1 53 754 PRO . 28111 1 54 755 PRO . 28111 1 55 756 ALA . 28111 1 56 757 ARG . 28111 1 57 758 PRO . 28111 1 58 759 PRO . 28111 1 59 760 PRO . 28111 1 60 761 PRO . 28111 1 61 762 VAL . 28111 1 62 763 LEU . 28111 1 63 764 PRO . 28111 1 64 765 ALA . 28111 1 65 766 ASN . 28111 1 66 767 ARG . 28111 1 67 768 ALA . 28111 1 68 769 PRO . 28111 1 69 770 SER . 28111 1 70 771 ALA . 28111 1 71 772 THR . 28111 1 72 773 ALA . 28111 1 73 774 PRO . 28111 1 74 775 SER . 28111 1 75 776 PRO . 28111 1 76 777 VAL . 28111 1 77 778 GLY . 28111 1 78 779 ALA . 28111 1 79 780 GLY . 28111 1 80 781 THR . 28111 1 81 782 ALA . 28111 1 82 783 ALA . 28111 1 83 784 PRO . 28111 1 84 785 ALA . 28111 1 85 786 PRO . 28111 1 86 787 SER . 28111 1 87 788 GLN . 28111 1 88 789 THR . 28111 1 89 790 PRO . 28111 1 90 791 GLY . 28111 1 91 792 SER . 28111 1 92 793 ALA . 28111 1 93 794 PRO . 28111 1 94 795 PRO . 28111 1 95 796 PRO . 28111 1 96 797 GLN . 28111 1 97 798 ALA . 28111 1 98 799 GLN . 28111 1 99 800 GLY . 28111 1 100 801 TRP . 28111 1 101 802 SER . 28111 1 102 803 HIS . 28111 1 103 804 PRO . 28111 1 104 805 GLN . 28111 1 105 806 PHE . 28111 1 106 807 GLU . 28111 1 107 808 LYS . 28111 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 28111 1 . ASP 2 2 28111 1 . GLU 3 3 28111 1 . LEU 4 4 28111 1 . LEU 5 5 28111 1 . LYS 6 6 28111 1 . ASP 7 7 28111 1 . LEU 8 8 28111 1 . GLN 9 9 28111 1 . GLN 10 10 28111 1 . SER 11 11 28111 1 . ILE 12 12 28111 1 . ALA 13 13 28111 1 . ARG 14 14 28111 1 . GLU 15 15 28111 1 . PRO 16 16 28111 1 . SER 17 17 28111 1 . ALA 18 18 28111 1 . PRO 19 19 28111 1 . SER 20 20 28111 1 . ILE 21 21 28111 1 . PRO 22 22 28111 1 . THR 23 23 28111 1 . PRO 24 24 28111 1 . ALA 25 25 28111 1 . TYR 26 26 28111 1 . GLN 27 27 28111 1 . SER 28 28 28111 1 . SER 29 29 28111 1 . PRO 30 30 28111 1 . ALA 31 31 28111 1 . GLY 32 32 28111 1 . GLY 33 33 28111 1 . HIS 34 34 28111 1 . ALA 35 35 28111 1 . PRO 36 36 28111 1 . THR 37 37 28111 1 . PRO 38 38 28111 1 . PRO 39 39 28111 1 . THR 40 40 28111 1 . PRO 41 41 28111 1 . ALA 42 42 28111 1 . PRO 43 43 28111 1 . ARG 44 44 28111 1 . THR 45 45 28111 1 . MET 46 46 28111 1 . PRO 47 47 28111 1 . PRO 48 48 28111 1 . THR 49 49 28111 1 . LYS 50 50 28111 1 . PRO 51 51 28111 1 . GLN 52 52 28111 1 . PRO 53 53 28111 1 . PRO 54 54 28111 1 . ALA 55 55 28111 1 . ARG 56 56 28111 1 . PRO 57 57 28111 1 . PRO 58 58 28111 1 . PRO 59 59 28111 1 . PRO 60 60 28111 1 . VAL 61 61 28111 1 . LEU 62 62 28111 1 . PRO 63 63 28111 1 . ALA 64 64 28111 1 . ASN 65 65 28111 1 . ARG 66 66 28111 1 . ALA 67 67 28111 1 . PRO 68 68 28111 1 . SER 69 69 28111 1 . ALA 70 70 28111 1 . THR 71 71 28111 1 . ALA 72 72 28111 1 . PRO 73 73 28111 1 . SER 74 74 28111 1 . PRO 75 75 28111 1 . VAL 76 76 28111 1 . GLY 77 77 28111 1 . ALA 78 78 28111 1 . GLY 79 79 28111 1 . THR 80 80 28111 1 . ALA 81 81 28111 1 . ALA 82 82 28111 1 . PRO 83 83 28111 1 . ALA 84 84 28111 1 . PRO 85 85 28111 1 . SER 86 86 28111 1 . GLN 87 87 28111 1 . THR 88 88 28111 1 . PRO 89 89 28111 1 . GLY 90 90 28111 1 . SER 91 91 28111 1 . ALA 92 92 28111 1 . PRO 93 93 28111 1 . PRO 94 94 28111 1 . PRO 95 95 28111 1 . GLN 96 96 28111 1 . ALA 97 97 28111 1 . GLN 98 98 28111 1 . GLY 99 99 28111 1 . TRP 100 100 28111 1 . SER 101 101 28111 1 . HIS 102 102 28111 1 . PRO 103 103 28111 1 . GLN 104 104 28111 1 . PHE 105 105 28111 1 . GLU 106 106 28111 1 . LYS 107 107 28111 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 28111 _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 $ALIX . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28111 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 28111 _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 $ALIX . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet11a . . . 28111 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28111 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 ALIX '[U-100% 13C; U-100% 15N]' . . 1 $ALIX . . 1.5 . . mM . . . . 28111 1 2 D2O '[U-100% 2H]' . . . . . . 7 . . % . . . . 28111 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28111 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 28111 1 5 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 28111 1 6 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 28111 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 28111 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 50 . mM 28111 1 pH 6.5 . pH 28111 1 pressure 1 . atm 28111 1 temperature 273 . K 28111 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 28111 _Software.ID 1 _Software.Type . _Software.Name CCPN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 28111 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 28111 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 28111 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 28111 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _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 28111 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 800 . . . 28111 1 2 spectrometer_2 Bruker Avance . 600 . . . 28111 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 28111 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28111 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28111 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28111 1 4 '3D (HACA)N(CA)CON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28111 1 5 '2D CON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28111 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 28111 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 internal indirect 0.251449530 other . . . . 28111 1 H 1 water protons . . . . ppm 4.7 internal direct 1.000000000 other . . . . 28111 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 other . . . . 28111 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 28111 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 'TROSY offset' _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' . . . 28111 1 2 '3D HNCACB' . . . 28111 1 4 '3D (HACA)N(CA)CON' . . . 28111 1 5 '2D CON' . . . 28111 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 $CCPN . . 28111 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 ASP C C 13 176.494 0.000 . . . . . . . 703 ASP C . 28111 1 2 . 1 . 1 2 2 ASP CA C 13 54.586 0.000 . . . . . . . 703 ASP CA . 28111 1 3 . 1 . 1 2 2 ASP CB C 13 40.996 0.000 . . . . . . . 703 ASP CB . 28111 1 4 . 1 . 1 2 2 ASP N N 15 121.838 0.000 . . . . . . . 703 ASP N . 28111 1 5 . 1 . 1 3 3 GLU H H 1 8.711 0.000 . . . . . . . 704 GLU H . 28111 1 6 . 1 . 1 3 3 GLU C C 13 176.822 0.000 . . . . . . . 704 GLU C . 28111 1 7 . 1 . 1 3 3 GLU CA C 13 57.503 0.000 . . . . . . . 704 GLU CA . 28111 1 8 . 1 . 1 3 3 GLU CB C 13 29.329 0.000 . . . . . . . 704 GLU CB . 28111 1 9 . 1 . 1 3 3 GLU N N 15 122.401 0.051 . . . . . . . 704 GLU N . 28111 1 10 . 1 . 1 4 4 LEU H H 1 8.154 0.000 . . . . . . . 705 LEU H . 28111 1 11 . 1 . 1 4 4 LEU C C 13 177.620 0.000 . . . . . . . 705 LEU C . 28111 1 12 . 1 . 1 4 4 LEU CA C 13 55.448 0.000 . . . . . . . 705 LEU CA . 28111 1 13 . 1 . 1 4 4 LEU CB C 13 41.924 0.000 . . . . . . . 705 LEU CB . 28111 1 14 . 1 . 1 4 4 LEU N N 15 122.918 0.012 . . . . . . . 705 LEU N . 28111 1 15 . 1 . 1 5 5 LEU H H 1 7.950 0.000 . . . . . . . 706 LEU H . 28111 1 16 . 1 . 1 5 5 LEU C C 13 177.629 0.000 . . . . . . . 706 LEU C . 28111 1 17 . 1 . 1 5 5 LEU CA C 13 55.382 0.000 . . . . . . . 706 LEU CA . 28111 1 18 . 1 . 1 5 5 LEU CB C 13 41.858 0.000 . . . . . . . 706 LEU CB . 28111 1 19 . 1 . 1 5 5 LEU N N 15 122.743 0.028 . . . . . . . 706 LEU N . 28111 1 20 . 1 . 1 6 6 LYS H H 1 7.983 0.000 . . . . . . . 707 LYS H . 28111 1 21 . 1 . 1 6 6 LYS C C 13 176.598 0.000 . . . . . . . 707 LYS C . 28111 1 22 . 1 . 1 6 6 LYS CA C 13 56.840 0.000 . . . . . . . 707 LYS CA . 28111 1 23 . 1 . 1 6 6 LYS CB C 13 32.842 0.000 . . . . . . . 707 LYS CB . 28111 1 24 . 1 . 1 6 6 LYS N N 15 121.980 0.014 . . . . . . . 707 LYS N . 28111 1 25 . 1 . 1 7 7 ASP H H 1 8.123 0.000 . . . . . . . 708 ASP H . 28111 1 26 . 1 . 1 7 7 ASP C C 13 176.687 0.000 . . . . . . . 708 ASP C . 28111 1 27 . 1 . 1 7 7 ASP CA C 13 54.586 0.000 . . . . . . . 708 ASP CA . 28111 1 28 . 1 . 1 7 7 ASP CB C 13 40.863 0.000 . . . . . . . 708 ASP CB . 28111 1 29 . 1 . 1 7 7 ASP N N 15 121.077 0.022 . . . . . . . 708 ASP N . 28111 1 30 . 1 . 1 8 8 LEU H H 1 8.007 0.000 . . . . . . . 709 LEU H . 28111 1 31 . 1 . 1 8 8 LEU C C 13 177.976 0.000 . . . . . . . 709 LEU C . 28111 1 32 . 1 . 1 8 8 LEU CA C 13 55.686 0.000 . . . . . . . 709 LEU CA . 28111 1 33 . 1 . 1 8 8 LEU CB C 13 42.016 0.000 . . . . . . . 709 LEU CB . 28111 1 34 . 1 . 1 8 8 LEU N N 15 122.992 0.010 . . . . . . . 709 LEU N . 28111 1 35 . 1 . 1 9 9 GLN H H 1 8.205 0.000 . . . . . . . 710 GLN H . 28111 1 36 . 1 . 1 9 9 GLN C C 13 176.457 0.000 . . . . . . . 710 GLN C . 28111 1 37 . 1 . 1 9 9 GLN CA C 13 56.310 0.000 . . . . . . . 710 GLN CA . 28111 1 38 . 1 . 1 9 9 GLN CB C 13 28.798 0.000 . . . . . . . 710 GLN CB . 28111 1 39 . 1 . 1 9 9 GLN N N 15 120.569 0.043 . . . . . . . 710 GLN N . 28111 1 40 . 1 . 1 10 10 GLN H H 1 8.135 0.000 . . . . . . . 711 GLN H . 28111 1 41 . 1 . 1 10 10 GLN C C 13 176.252 0.000 . . . . . . . 711 GLN C . 28111 1 42 . 1 . 1 10 10 GLN CA C 13 56.243 0.000 . . . . . . . 711 GLN CA . 28111 1 43 . 1 . 1 10 10 GLN CB C 13 29.130 0.000 . . . . . . . 711 GLN CB . 28111 1 44 . 1 . 1 10 10 GLN N N 15 120.937 0.013 . . . . . . . 711 GLN N . 28111 1 45 . 1 . 1 11 11 SER H H 1 8.177 0.000 . . . . . . . 712 SER H . 28111 1 46 . 1 . 1 11 11 SER C C 13 174.616 0.000 . . . . . . . 712 SER C . 28111 1 47 . 1 . 1 11 11 SER CA C 13 58.564 0.000 . . . . . . . 712 SER CA . 28111 1 48 . 1 . 1 11 11 SER CB C 13 63.668 0.000 . . . . . . . 712 SER CB . 28111 1 49 . 1 . 1 11 11 SER N N 15 117.339 0.015 . . . . . . . 712 SER N . 28111 1 50 . 1 . 1 12 12 ILE H H 1 7.913 0.000 . . . . . . . 713 ILE H . 28111 1 51 . 1 . 1 12 12 ILE C C 13 175.977 0.000 . . . . . . . 713 ILE C . 28111 1 52 . 1 . 1 12 12 ILE CA C 13 61.149 0.000 . . . . . . . 713 ILE CA . 28111 1 53 . 1 . 1 12 12 ILE CB C 13 38.676 0.000 . . . . . . . 713 ILE CB . 28111 1 54 . 1 . 1 12 12 ILE N N 15 122.763 0.000 . . . . . . . 713 ILE N . 28111 1 55 . 1 . 1 13 13 ALA H H 1 8.155 0.000 . . . . . . . 714 ALA H . 28111 1 56 . 1 . 1 13 13 ALA C C 13 177.424 0.000 . . . . . . . 714 ALA C . 28111 1 57 . 1 . 1 13 13 ALA CA C 13 52.398 0.000 . . . . . . . 714 ALA CA . 28111 1 58 . 1 . 1 13 13 ALA CB C 13 18.921 0.000 . . . . . . . 714 ALA CB . 28111 1 59 . 1 . 1 13 13 ALA N N 15 128.442 0.016 . . . . . . . 714 ALA N . 28111 1 60 . 1 . 1 14 14 ARG H H 1 8.104 0.000 . . . . . . . 715 ARG H . 28111 1 61 . 1 . 1 14 14 ARG C C 13 176.136 0.000 . . . . . . . 715 ARG C . 28111 1 62 . 1 . 1 14 14 ARG CA C 13 55.713 0.000 . . . . . . . 715 ARG CA . 28111 1 63 . 1 . 1 14 14 ARG CB C 13 30.920 0.000 . . . . . . . 715 ARG CB . 28111 1 64 . 1 . 1 14 14 ARG N N 15 121.331 0.035 . . . . . . . 715 ARG N . 28111 1 65 . 1 . 1 15 15 GLU H H 1 8.311 0.000 . . . . . . . 716 GLU H . 28111 1 66 . 1 . 1 15 15 GLU C C 13 174.813 0.000 . . . . . . . 716 GLU C . 28111 1 67 . 1 . 1 15 15 GLU CA C 13 54.443 0.000 . . . . . . . 716 GLU CA . 28111 1 68 . 1 . 1 15 15 GLU CB C 13 29.395 0.000 . . . . . . . 716 GLU CB . 28111 1 69 . 1 . 1 15 15 GLU N N 15 124.220 0.022 . . . . . . . 716 GLU N . 28111 1 70 . 1 . 1 16 16 PRO C C 13 177.029 0.000 . . . . . . . 717 PRO C . 28111 1 71 . 1 . 1 16 16 PRO CA C 13 63.151 0.000 . . . . . . . 717 PRO CA . 28111 1 72 . 1 . 1 16 16 PRO N N 15 137.886 0.000 . . . . . . . 717 PRO N . 28111 1 73 . 1 . 1 17 17 SER H H 1 8.220 0.000 . . . . . . . 718 SER H . 28111 1 74 . 1 . 1 17 17 SER C C 13 173.943 0.000 . . . . . . . 718 SER C . 28111 1 75 . 1 . 1 17 17 SER CA C 13 58.100 0.000 . . . . . . . 718 SER CA . 28111 1 76 . 1 . 1 17 17 SER CB C 13 63.867 0.000 . . . . . . . 718 SER CB . 28111 1 77 . 1 . 1 17 17 SER N N 15 116.363 0.017 . . . . . . . 718 SER N . 28111 1 78 . 1 . 1 18 18 ALA H H 1 8.130 0.000 . . . . . . . 719 ALA H . 28111 1 79 . 1 . 1 18 18 ALA C C 13 175.494 0.000 . . . . . . . 719 ALA C . 28111 1 80 . 1 . 1 18 18 ALA CA C 13 50.476 0.000 . . . . . . . 719 ALA CA . 28111 1 81 . 1 . 1 18 18 ALA CB C 13 18.125 0.000 . . . . . . . 719 ALA CB . 28111 1 82 . 1 . 1 18 18 ALA N N 15 127.614 0.008 . . . . . . . 719 ALA N . 28111 1 83 . 1 . 1 19 19 PRO C C 13 176.976 0.000 . . . . . . . 720 PRO C . 28111 1 84 . 1 . 1 19 19 PRO CA C 13 62.997 0.000 . . . . . . . 720 PRO CA . 28111 1 85 . 1 . 1 19 19 PRO CB C 13 31.987 0.000 . . . . . . . 720 PRO CB . 28111 1 86 . 1 . 1 19 19 PRO N N 15 136.307 0.000 . . . . . . . 720 PRO N . 28111 1 87 . 1 . 1 20 20 SER H H 1 8.275 0.000 . . . . . . . 721 SER H . 28111 1 88 . 1 . 1 20 20 SER C C 13 174.255 0.000 . . . . . . . 721 SER C . 28111 1 89 . 1 . 1 20 20 SER CA C 13 58.100 0.000 . . . . . . . 721 SER CA . 28111 1 90 . 1 . 1 20 20 SER CB C 13 63.734 0.000 . . . . . . . 721 SER CB . 28111 1 91 . 1 . 1 20 20 SER N N 15 116.989 0.033 . . . . . . . 721 SER N . 28111 1 92 . 1 . 1 21 21 ILE H H 1 8.006 0.000 . . . . . . . 722 ILE H . 28111 1 93 . 1 . 1 21 21 ILE C C 13 174.607 0.000 . . . . . . . 722 ILE C . 28111 1 94 . 1 . 1 21 21 ILE CA C 13 58.497 0.000 . . . . . . . 722 ILE CA . 28111 1 95 . 1 . 1 21 21 ILE CB C 13 38.742 0.000 . . . . . . . 722 ILE CB . 28111 1 96 . 1 . 1 21 21 ILE N N 15 124.519 0.040 . . . . . . . 722 ILE N . 28111 1 97 . 1 . 1 22 22 PRO C C 13 176.797 0.000 . . . . . . . 723 PRO C . 28111 1 98 . 1 . 1 22 22 PRO CA C 13 63.138 0.000 . . . . . . . 723 PRO CA . 28111 1 99 . 1 . 1 22 22 PRO CB C 13 31.914 0.000 . . . . . . . 723 PRO CB . 28111 1 100 . 1 . 1 22 22 PRO N N 15 140.346 0.000 . . . . . . . 723 PRO N . 28111 1 101 . 1 . 1 23 23 THR H H 1 8.135 0.000 . . . . . . . 724 THR H . 28111 1 102 . 1 . 1 23 23 THR C C 13 173.103 0.000 . . . . . . . 724 THR C . 28111 1 103 . 1 . 1 23 23 THR CA C 13 60.022 0.000 . . . . . . . 724 THR CA . 28111 1 104 . 1 . 1 23 23 THR CB C 13 69.833 0.000 . . . . . . . 724 THR CB . 28111 1 105 . 1 . 1 23 23 THR N N 15 118.076 0.021 . . . . . . . 724 THR N . 28111 1 106 . 1 . 1 24 24 PRO C C 13 176.659 0.000 . . . . . . . 725 PRO C . 28111 1 107 . 1 . 1 24 24 PRO CA C 13 63.204 0.000 . . . . . . . 725 PRO CA . 28111 1 108 . 1 . 1 24 24 PRO CB C 13 31.914 0.000 . . . . . . . 725 PRO CB . 28111 1 109 . 1 . 1 24 24 PRO N N 15 139.859 0.000 . . . . . . . 725 PRO N . 28111 1 110 . 1 . 1 25 25 ALA H H 1 8.204 0.000 . . . . . . . 726 ALA H . 28111 1 111 . 1 . 1 25 25 ALA C C 13 177.634 0.000 . . . . . . . 726 ALA C . 28111 1 112 . 1 . 1 25 25 ALA CA C 13 52.531 0.000 . . . . . . . 726 ALA CA . 28111 1 113 . 1 . 1 25 25 ALA CB C 13 18.921 0.000 . . . . . . . 726 ALA CB . 28111 1 114 . 1 . 1 25 25 ALA N N 15 124.699 0.022 . . . . . . . 726 ALA N . 28111 1 115 . 1 . 1 26 26 TYR H H 1 7.890 0.000 . . . . . . . 727 TYR H . 28111 1 116 . 1 . 1 26 26 TYR C C 13 175.733 0.000 . . . . . . . 727 TYR C . 28111 1 117 . 1 . 1 26 26 TYR CA C 13 57.768 0.000 . . . . . . . 727 TYR CA . 28111 1 118 . 1 . 1 26 26 TYR CB C 13 38.543 0.000 . . . . . . . 727 TYR CB . 28111 1 119 . 1 . 1 26 26 TYR N N 15 119.474 0.030 . . . . . . . 727 TYR N . 28111 1 120 . 1 . 1 27 27 GLN H H 1 8.035 0.000 . . . . . . . 728 GLN H . 28111 1 121 . 1 . 1 27 27 GLN C C 13 175.489 0.000 . . . . . . . 728 GLN C . 28111 1 122 . 1 . 1 27 27 GLN CA C 13 55.647 0.000 . . . . . . . 728 GLN CA . 28111 1 123 . 1 . 1 27 27 GLN CB C 13 29.594 0.000 . . . . . . . 728 GLN CB . 28111 1 124 . 1 . 1 27 27 GLN N N 15 122.945 0.010 . . . . . . . 728 GLN N . 28111 1 125 . 1 . 1 28 28 SER C C 13 174.262 0.000 . . . . . . . 729 SER C . 28111 1 126 . 1 . 1 28 28 SER CA C 13 58.328 0.000 . . . . . . . 729 SER CA . 28111 1 127 . 1 . 1 28 28 SER CB C 13 63.760 0.000 . . . . . . . 729 SER CB . 28111 1 128 . 1 . 1 28 28 SER N N 15 117.948 0.000 . . . . . . . 729 SER N . 28111 1 129 . 1 . 1 29 29 SER H H 1 8.189 0.000 . . . . . . . 730 SER H . 28111 1 130 . 1 . 1 29 29 SER C C 13 172.909 0.000 . . . . . . . 730 SER C . 28111 1 131 . 1 . 1 29 29 SER CA C 13 56.352 0.000 . . . . . . . 730 SER CA . 28111 1 132 . 1 . 1 29 29 SER CB C 13 63.486 0.000 . . . . . . . 730 SER CB . 28111 1 133 . 1 . 1 29 29 SER N N 15 119.155 0.018 . . . . . . . 730 SER N . 28111 1 134 . 1 . 1 30 30 PRO C C 13 177.020 0.000 . . . . . . . 731 PRO C . 28111 1 135 . 1 . 1 30 30 PRO CA C 13 63.469 0.000 . . . . . . . 731 PRO CA . 28111 1 136 . 1 . 1 30 30 PRO N N 15 138.939 0.000 . . . . . . . 731 PRO N . 28111 1 137 . 1 . 1 31 31 ALA H H 1 8.259 0.000 . . . . . . . 732 ALA H . 28111 1 138 . 1 . 1 31 31 ALA C C 13 178.466 0.000 . . . . . . . 732 ALA C . 28111 1 139 . 1 . 1 31 31 ALA CA C 13 52.660 0.000 . . . . . . . 732 ALA CA . 28111 1 140 . 1 . 1 31 31 ALA CB C 13 18.854 0.000 . . . . . . . 732 ALA CB . 28111 1 141 . 1 . 1 31 31 ALA N N 15 124.802 0.006 . . . . . . . 732 ALA N . 28111 1 142 . 1 . 1 32 32 GLY H H 1 8.209 0.000 . . . . . . . 733 GLY H . 28111 1 143 . 1 . 1 32 32 GLY C C 13 174.809 0.000 . . . . . . . 733 GLY C . 28111 1 144 . 1 . 1 32 32 GLY CA C 13 45.242 0.000 . . . . . . . 733 GLY CA . 28111 1 145 . 1 . 1 32 32 GLY N N 15 108.794 0.000 . . . . . . . 733 GLY N . 28111 1 146 . 1 . 1 33 33 GLY H H 1 8.064 0.000 . . . . . . . 734 GLY H . 28111 1 147 . 1 . 1 33 33 GLY C C 13 173.895 0.000 . . . . . . . 734 GLY C . 28111 1 148 . 1 . 1 33 33 GLY CA C 13 45.106 0.000 . . . . . . . 734 GLY CA . 28111 1 149 . 1 . 1 33 33 GLY N N 15 108.912 0.003 . . . . . . . 734 GLY N . 28111 1 150 . 1 . 1 34 34 HIS C C 13 174.507 0.000 . . . . . . . 735 HIS C . 28111 1 151 . 1 . 1 34 34 HIS CA C 13 55.504 0.000 . . . . . . . 735 HIS CA . 28111 1 152 . 1 . 1 34 34 HIS CB C 13 30.232 0.000 . . . . . . . 735 HIS CB . 28111 1 153 . 1 . 1 34 34 HIS N N 15 119.275 0.000 . . . . . . . 735 HIS N . 28111 1 154 . 1 . 1 35 35 ALA H H 1 8.239 0.000 . . . . . . . 736 ALA H . 28111 1 155 . 1 . 1 35 35 ALA C C 13 175.426 0.000 . . . . . . . 736 ALA C . 28111 1 156 . 1 . 1 35 35 ALA CA C 13 50.511 0.000 . . . . . . . 736 ALA CA . 28111 1 157 . 1 . 1 35 35 ALA CB C 13 17.964 0.000 . . . . . . . 736 ALA CB . 28111 1 158 . 1 . 1 35 35 ALA N N 15 127.599 0.016 . . . . . . . 736 ALA N . 28111 1 159 . 1 . 1 36 36 PRO C C 13 176.873 0.000 . . . . . . . 737 PRO C . 28111 1 160 . 1 . 1 36 36 PRO CA C 13 62.873 0.000 . . . . . . . 737 PRO CA . 28111 1 161 . 1 . 1 36 36 PRO CB C 13 31.781 0.000 . . . . . . . 737 PRO CB . 28111 1 162 . 1 . 1 36 36 PRO N N 15 136.268 0.000 . . . . . . . 737 PRO N . 28111 1 163 . 1 . 1 37 37 THR H H 1 8.191 0.000 . . . . . . . 738 THR H . 28111 1 164 . 1 . 1 37 37 THR C C 13 172.620 0.000 . . . . . . . 738 THR C . 28111 1 165 . 1 . 1 37 37 THR CA C 13 59.889 0.000 . . . . . . . 738 THR CA . 28111 1 166 . 1 . 1 37 37 THR CB C 13 69.833 0.000 . . . . . . . 738 THR CB . 28111 1 167 . 1 . 1 37 37 THR N N 15 118.222 0.000 . . . . . . . 738 THR N . 28111 1 168 . 1 . 1 38 38 PRO C C 13 174.821 0.000 . . . . . . . 739 PRO C . 28111 1 169 . 1 . 1 38 38 PRO N N 15 141.415 0.000 . . . . . . . 739 PRO N . 28111 1 170 . 1 . 1 39 39 PRO C C 13 176.887 0.000 . . . . . . . 740 PRO C . 28111 1 171 . 1 . 1 39 39 PRO CA C 13 62.740 0.000 . . . . . . . 740 PRO CA . 28111 1 172 . 1 . 1 39 39 PRO CB C 13 31.848 0.000 . . . . . . . 740 PRO CB . 28111 1 173 . 1 . 1 39 39 PRO N N 15 136.071 0.000 . . . . . . . 740 PRO N . 28111 1 174 . 1 . 1 40 40 THR H H 1 8.137 0.000 . . . . . . . 741 THR H . 28111 1 175 . 1 . 1 40 40 THR C C 13 172.952 0.000 . . . . . . . 741 THR C . 28111 1 176 . 1 . 1 40 40 THR CA C 13 59.823 0.000 . . . . . . . 741 THR CA . 28111 1 177 . 1 . 1 40 40 THR CB C 13 69.833 0.000 . . . . . . . 741 THR CB . 28111 1 178 . 1 . 1 40 40 THR N N 15 117.875 0.037 . . . . . . . 741 THR N . 28111 1 179 . 1 . 1 41 41 PRO C C 13 176.349 0.000 . . . . . . . 742 PRO C . 28111 1 180 . 1 . 1 41 41 PRO CA C 13 62.939 0.000 . . . . . . . 742 PRO CA . 28111 1 181 . 1 . 1 41 41 PRO CB C 13 31.980 0.000 . . . . . . . 742 PRO CB . 28111 1 182 . 1 . 1 41 41 PRO N N 15 139.913 0.000 . . . . . . . 742 PRO N . 28111 1 183 . 1 . 1 42 42 ALA H H 1 8.257 0.000 . . . . . . . 743 ALA H . 28111 1 184 . 1 . 1 42 42 ALA C C 13 175.721 0.000 . . . . . . . 743 ALA C . 28111 1 185 . 1 . 1 42 42 ALA CA C 13 50.410 0.000 . . . . . . . 743 ALA CA . 28111 1 186 . 1 . 1 42 42 ALA CB C 13 17.727 0.000 . . . . . . . 743 ALA CB . 28111 1 187 . 1 . 1 42 42 ALA N N 15 126.642 0.006 . . . . . . . 743 ALA N . 28111 1 188 . 1 . 1 43 43 PRO C C 13 176.982 0.000 . . . . . . . 744 PRO C . 28111 1 189 . 1 . 1 43 43 PRO CA C 13 63.005 0.000 . . . . . . . 744 PRO CA . 28111 1 190 . 1 . 1 43 43 PRO CB C 13 31.914 0.000 . . . . . . . 744 PRO CB . 28111 1 191 . 1 . 1 43 43 PRO N N 15 136.415 0.000 . . . . . . . 744 PRO N . 28111 1 192 . 1 . 1 44 44 ARG H H 1 8.342 0.000 . . . . . . . 745 ARG H . 28111 1 193 . 1 . 1 44 44 ARG C C 13 176.559 0.000 . . . . . . . 745 ARG C . 28111 1 194 . 1 . 1 44 44 ARG CA C 13 56.111 0.000 . . . . . . . 745 ARG CA . 28111 1 195 . 1 . 1 44 44 ARG CB C 13 30.654 0.000 . . . . . . . 745 ARG CB . 28111 1 196 . 1 . 1 44 44 ARG N N 15 121.945 0.023 . . . . . . . 745 ARG N . 28111 1 197 . 1 . 1 45 45 THR H H 1 8.061 0.000 . . . . . . . 746 THR H . 28111 1 198 . 1 . 1 45 45 THR C C 13 174.256 0.000 . . . . . . . 746 THR C . 28111 1 199 . 1 . 1 45 45 THR CA C 13 61.746 0.000 . . . . . . . 746 THR CA . 28111 1 200 . 1 . 1 45 45 THR CB C 13 69.966 0.000 . . . . . . . 746 THR CB . 28111 1 201 . 1 . 1 45 45 THR N N 15 116.509 0.011 . . . . . . . 746 THR N . 28111 1 202 . 1 . 1 46 46 MET H H 1 8.314 0.000 . . . . . . . 747 MET H . 28111 1 203 . 1 . 1 46 46 MET C C 13 173.814 0.000 . . . . . . . 747 MET C . 28111 1 204 . 1 . 1 46 46 MET CA C 13 53.061 0.000 . . . . . . . 747 MET CA . 28111 1 205 . 1 . 1 46 46 MET CB C 13 32.215 0.000 . . . . . . . 747 MET CB . 28111 1 206 . 1 . 1 46 46 MET N N 15 125.131 0.002 . . . . . . . 747 MET N . 28111 1 207 . 1 . 1 47 47 PRO C C 13 174.789 0.000 . . . . . . . 748 PRO C . 28111 1 208 . 1 . 1 47 47 PRO N N 15 139.098 0.000 . . . . . . . 748 PRO N . 28111 1 209 . 1 . 1 48 48 PRO C C 13 177.179 0.000 . . . . . . . 749 PRO C . 28111 1 210 . 1 . 1 48 48 PRO CA C 13 62.873 0.000 . . . . . . . 749 PRO CA . 28111 1 211 . 1 . 1 48 48 PRO CB C 13 31.781 0.000 . . . . . . . 749 PRO CB . 28111 1 212 . 1 . 1 48 48 PRO N N 15 135.800 0.000 . . . . . . . 749 PRO N . 28111 1 213 . 1 . 1 49 49 THR H H 1 8.098 0.000 . . . . . . . 750 THR H . 28111 1 214 . 1 . 1 49 49 THR C C 13 174.412 0.000 . . . . . . . 750 THR C . 28111 1 215 . 1 . 1 49 49 THR CA C 13 61.812 0.000 . . . . . . . 750 THR CA . 28111 1 216 . 1 . 1 49 49 THR CB C 13 69.966 0.000 . . . . . . . 750 THR CB . 28111 1 217 . 1 . 1 49 49 THR N N 15 115.626 0.021 . . . . . . . 750 THR N . 28111 1 218 . 1 . 1 50 50 LYS H H 1 8.203 0.000 . . . . . . . 751 LYS H . 28111 1 219 . 1 . 1 50 50 LYS C C 13 174.378 0.000 . . . . . . . 751 LYS C . 28111 1 220 . 1 . 1 50 50 LYS CA C 13 54.122 0.000 . . . . . . . 751 LYS CA . 28111 1 221 . 1 . 1 50 50 LYS CB C 13 32.511 0.000 . . . . . . . 751 LYS CB . 28111 1 222 . 1 . 1 50 50 LYS N N 15 125.699 0.010 . . . . . . . 751 LYS N . 28111 1 223 . 1 . 1 51 51 PRO C C 13 176.747 0.000 . . . . . . . 752 PRO C . 28111 1 224 . 1 . 1 51 51 PRO CA C 13 62.939 0.000 . . . . . . . 752 PRO CA . 28111 1 225 . 1 . 1 51 51 PRO CB C 13 31.848 0.000 . . . . . . . 752 PRO CB . 28111 1 226 . 1 . 1 51 51 PRO N N 15 137.802 0.000 . . . . . . . 752 PRO N . 28111 1 227 . 1 . 1 52 52 GLN H H 1 8.377 0.000 . . . . . . . 753 GLN H . 28111 1 228 . 1 . 1 52 52 GLN C C 13 173.796 0.000 . . . . . . . 753 GLN C . 28111 1 229 . 1 . 1 52 52 GLN CA C 13 53.459 0.000 . . . . . . . 753 GLN CA . 28111 1 230 . 1 . 1 52 52 GLN CB C 13 28.931 0.000 . . . . . . . 753 GLN CB . 28111 1 231 . 1 . 1 52 52 GLN N N 15 122.809 0.038 . . . . . . . 753 GLN N . 28111 1 232 . 1 . 1 53 53 PRO C C 13 174.654 0.000 . . . . . . . 754 PRO C . 28111 1 233 . 1 . 1 53 53 PRO N N 15 139.435 0.000 . . . . . . . 754 PRO N . 28111 1 234 . 1 . 1 54 54 PRO C C 13 176.633 0.000 . . . . . . . 755 PRO C . 28111 1 235 . 1 . 1 54 54 PRO CA C 13 62.740 0.000 . . . . . . . 755 PRO CA . 28111 1 236 . 1 . 1 54 54 PRO CB C 13 31.848 0.000 . . . . . . . 755 PRO CB . 28111 1 237 . 1 . 1 54 54 PRO N N 15 136.005 0.000 . . . . . . . 755 PRO N . 28111 1 238 . 1 . 1 55 55 ALA H H 1 8.248 0.000 . . . . . . . 756 ALA H . 28111 1 239 . 1 . 1 55 55 ALA C C 13 177.617 0.000 . . . . . . . 756 ALA C . 28111 1 240 . 1 . 1 55 55 ALA CA C 13 52.332 0.000 . . . . . . . 756 ALA CA . 28111 1 241 . 1 . 1 55 55 ALA CB C 13 19.053 0.000 . . . . . . . 756 ALA CB . 28111 1 242 . 1 . 1 55 55 ALA N N 15 125.097 0.001 . . . . . . . 756 ALA N . 28111 1 243 . 1 . 1 56 56 ARG H H 1 8.161 0.000 . . . . . . . 757 ARG H . 28111 1 244 . 1 . 1 56 56 ARG C C 13 173.838 0.000 . . . . . . . 757 ARG C . 28111 1 245 . 1 . 1 56 56 ARG CA C 13 53.525 0.000 . . . . . . . 757 ARG CA . 28111 1 246 . 1 . 1 56 56 ARG CB C 13 30.190 0.000 . . . . . . . 757 ARG CB . 28111 1 247 . 1 . 1 56 56 ARG N N 15 121.937 0.000 . . . . . . . 757 ARG N . 28111 1 248 . 1 . 1 57 57 PRO N N 15 139.172 0.000 . . . . . . . 758 PRO N . 28111 1 249 . 1 . 1 58 58 PRO C C 13 174.305 0.000 . . . . . . . 759 PRO C . 28111 1 250 . 1 . 1 58 58 PRO N N 15 137.481 0.000 . . . . . . . 759 PRO N . 28111 1 251 . 1 . 1 59 59 PRO C C 13 174.822 0.000 . . . . . . . 760 PRO C . 28111 1 252 . 1 . 1 59 59 PRO N N 15 137.306 0.000 . . . . . . . 760 PRO N . 28111 1 253 . 1 . 1 60 60 PRO C C 13 176.764 0.000 . . . . . . . 761 PRO C . 28111 1 254 . 1 . 1 60 60 PRO CA C 13 62.873 0.000 . . . . . . . 761 PRO CA . 28111 1 255 . 1 . 1 60 60 PRO CB C 13 31.914 0.000 . . . . . . . 761 PRO CB . 28111 1 256 . 1 . 1 60 60 PRO N N 15 135.495 0.000 . . . . . . . 761 PRO N . 28111 1 257 . 1 . 1 61 61 VAL H H 1 8.041 0.000 . . . . . . . 762 VAL H . 28111 1 258 . 1 . 1 61 61 VAL C C 13 176.068 0.000 . . . . . . . 762 VAL C . 28111 1 259 . 1 . 1 61 61 VAL CA C 13 62.210 0.000 . . . . . . . 762 VAL CA . 28111 1 260 . 1 . 1 61 61 VAL CB C 13 32.511 0.000 . . . . . . . 762 VAL CB . 28111 1 261 . 1 . 1 61 61 VAL N N 15 121.331 0.034 . . . . . . . 762 VAL N . 28111 1 262 . 1 . 1 62 62 LEU H H 1 8.252 0.000 . . . . . . . 763 LEU H . 28111 1 263 . 1 . 1 62 62 LEU C C 13 175.216 0.000 . . . . . . . 763 LEU C . 28111 1 264 . 1 . 1 62 62 LEU CA C 13 52.730 0.000 . . . . . . . 763 LEU CA . 28111 1 265 . 1 . 1 62 62 LEU CB C 13 41.659 0.000 . . . . . . . 763 LEU CB . 28111 1 266 . 1 . 1 62 62 LEU N N 15 128.673 0.004 . . . . . . . 763 LEU N . 28111 1 267 . 1 . 1 63 63 PRO C C 13 176.898 0.000 . . . . . . . 764 PRO C . 28111 1 268 . 1 . 1 63 63 PRO CA C 13 63.109 0.000 . . . . . . . 764 PRO CA . 28111 1 269 . 1 . 1 63 63 PRO CB C 13 31.848 0.000 . . . . . . . 764 PRO CB . 28111 1 270 . 1 . 1 63 63 PRO N N 15 136.600 0.000 . . . . . . . 764 PRO N . 28111 1 271 . 1 . 1 64 64 ALA H H 1 8.237 0.000 . . . . . . . 765 ALA H . 28111 1 272 . 1 . 1 64 64 ALA C C 13 177.788 0.000 . . . . . . . 765 ALA C . 28111 1 273 . 1 . 1 64 64 ALA CA C 13 52.655 0.000 . . . . . . . 765 ALA CA . 28111 1 274 . 1 . 1 64 64 ALA CB C 13 18.921 0.000 . . . . . . . 765 ALA CB . 28111 1 275 . 1 . 1 64 64 ALA N N 15 124.358 0.039 . . . . . . . 765 ALA N . 28111 1 276 . 1 . 1 65 65 ASN H H 1 8.217 0.000 . . . . . . . 766 ASN H . 28111 1 277 . 1 . 1 65 65 ASN C C 13 175.079 0.000 . . . . . . . 766 ASN C . 28111 1 278 . 1 . 1 65 65 ASN CA C 13 52.995 0.000 . . . . . . . 766 ASN CA . 28111 1 279 . 1 . 1 65 65 ASN CB C 13 38.610 0.000 . . . . . . . 766 ASN CB . 28111 1 280 . 1 . 1 65 65 ASN N N 15 117.767 0.039 . . . . . . . 766 ASN N . 28111 1 281 . 1 . 1 66 66 ARG H H 1 8.026 0.000 . . . . . . . 767 ARG H . 28111 1 282 . 1 . 1 66 66 ARG C C 13 175.569 0.000 . . . . . . . 767 ARG C . 28111 1 283 . 1 . 1 66 66 ARG CA C 13 55.647 0.000 . . . . . . . 767 ARG CA . 28111 1 284 . 1 . 1 66 66 ARG CB C 13 30.721 0.000 . . . . . . . 767 ARG CB . 28111 1 285 . 1 . 1 66 66 ARG N N 15 121.820 0.034 . . . . . . . 767 ARG N . 28111 1 286 . 1 . 1 67 67 ALA H H 1 8.188 0.000 . . . . . . . 768 ALA H . 28111 1 287 . 1 . 1 67 67 ALA C C 13 175.708 0.000 . . . . . . . 768 ALA C . 28111 1 288 . 1 . 1 67 67 ALA CA C 13 50.530 0.000 . . . . . . . 768 ALA CA . 28111 1 289 . 1 . 1 67 67 ALA CB C 13 17.916 0.000 . . . . . . . 768 ALA CB . 28111 1 290 . 1 . 1 67 67 ALA N N 15 127.370 0.030 . . . . . . . 768 ALA N . 28111 1 291 . 1 . 1 68 68 PRO C C 13 177.140 0.000 . . . . . . . 769 PRO C . 28111 1 292 . 1 . 1 68 68 PRO CA C 13 63.151 0.000 . . . . . . . 769 PRO CA . 28111 1 293 . 1 . 1 68 68 PRO CB C 13 31.910 0.000 . . . . . . . 769 PRO CB . 28111 1 294 . 1 . 1 68 68 PRO N N 15 136.398 0.000 . . . . . . . 769 PRO N . 28111 1 295 . 1 . 1 69 69 SER H H 1 8.199 0.000 . . . . . . . 770 SER H . 28111 1 296 . 1 . 1 69 69 SER C C 13 174.526 0.000 . . . . . . . 770 SER C . 28111 1 297 . 1 . 1 69 69 SER CA C 13 58.214 0.000 . . . . . . . 770 SER CA . 28111 1 298 . 1 . 1 69 69 SER CB C 13 63.923 0.000 . . . . . . . 770 SER CB . 28111 1 299 . 1 . 1 69 69 SER N N 15 116.236 0.044 . . . . . . . 770 SER N . 28111 1 300 . 1 . 1 70 70 ALA H H 1 8.273 0.000 . . . . . . . 771 ALA H . 28111 1 301 . 1 . 1 70 70 ALA C C 13 177.894 0.000 . . . . . . . 771 ALA C . 28111 1 302 . 1 . 1 70 70 ALA CA C 13 52.597 0.000 . . . . . . . 771 ALA CA . 28111 1 303 . 1 . 1 70 70 ALA CB C 13 19.186 0.000 . . . . . . . 771 ALA CB . 28111 1 304 . 1 . 1 70 70 ALA N N 15 126.768 0.003 . . . . . . . 771 ALA N . 28111 1 305 . 1 . 1 71 71 THR H H 1 7.967 0.000 . . . . . . . 772 THR H . 28111 1 306 . 1 . 1 71 71 THR C C 13 174.050 0.000 . . . . . . . 772 THR C . 28111 1 307 . 1 . 1 71 71 THR CA C 13 61.613 0.000 . . . . . . . 772 THR CA . 28111 1 308 . 1 . 1 71 71 THR CB C 13 69.900 0.000 . . . . . . . 772 THR CB . 28111 1 309 . 1 . 1 71 71 THR N N 15 113.785 0.016 . . . . . . . 772 THR N . 28111 1 310 . 1 . 1 72 72 ALA H H 1 8.118 0.000 . . . . . . . 773 ALA H . 28111 1 311 . 1 . 1 72 72 ALA C C 13 175.389 0.000 . . . . . . . 773 ALA C . 28111 1 312 . 1 . 1 72 72 ALA CA C 13 50.410 0.000 . . . . . . . 773 ALA CA . 28111 1 313 . 1 . 1 72 72 ALA CB C 13 18.125 0.000 . . . . . . . 773 ALA CB . 28111 1 314 . 1 . 1 72 72 ALA N N 15 128.675 0.001 . . . . . . . 773 ALA N . 28111 1 315 . 1 . 1 73 73 PRO C C 13 176.851 0.000 . . . . . . . 774 PRO C . 28111 1 316 . 1 . 1 73 73 PRO CB C 13 31.848 0.000 . . . . . . . 774 PRO CB . 28111 1 317 . 1 . 1 73 73 PRO N N 15 136.222 0.000 . . . . . . . 774 PRO N . 28111 1 318 . 1 . 1 74 74 SER H H 1 8.278 0.000 . . . . . . . 775 SER H . 28111 1 319 . 1 . 1 74 74 SER C C 13 173.085 0.000 . . . . . . . 775 SER C . 28111 1 320 . 1 . 1 74 74 SER CA C 13 56.376 0.000 . . . . . . . 775 SER CA . 28111 1 321 . 1 . 1 74 74 SER CB C 13 63.469 0.000 . . . . . . . 775 SER CB . 28111 1 322 . 1 . 1 74 74 SER N N 15 118.189 0.015 . . . . . . . 775 SER N . 28111 1 323 . 1 . 1 75 75 PRO C C 13 177.088 0.000 . . . . . . . 776 PRO C . 28111 1 324 . 1 . 1 75 75 PRO CA C 13 63.303 0.000 . . . . . . . 776 PRO CA . 28111 1 325 . 1 . 1 75 75 PRO CB C 13 31.887 0.000 . . . . . . . 776 PRO CB . 28111 1 326 . 1 . 1 75 75 PRO N N 15 138.739 0.000 . . . . . . . 776 PRO N . 28111 1 327 . 1 . 1 76 76 VAL H H 1 8.053 0.000 . . . . . . . 777 VAL H . 28111 1 328 . 1 . 1 76 76 VAL C C 13 176.960 0.000 . . . . . . . 777 VAL C . 28111 1 329 . 1 . 1 76 76 VAL CA C 13 62.543 0.000 . . . . . . . 777 VAL CA . 28111 1 330 . 1 . 1 76 76 VAL CB C 13 32.472 0.000 . . . . . . . 777 VAL CB . 28111 1 331 . 1 . 1 76 76 VAL N N 15 120.728 0.039 . . . . . . . 777 VAL N . 28111 1 332 . 1 . 1 77 77 GLY H H 1 8.315 0.000 . . . . . . . 778 GLY H . 28111 1 333 . 1 . 1 77 77 GLY C C 13 174.039 0.000 . . . . . . . 778 GLY C . 28111 1 334 . 1 . 1 77 77 GLY CA C 13 45.173 0.000 . . . . . . . 778 GLY CA . 28111 1 335 . 1 . 1 77 77 GLY N N 15 113.220 0.032 . . . . . . . 778 GLY N . 28111 1 336 . 1 . 1 78 78 ALA H H 1 8.110 0.000 . . . . . . . 779 ALA H . 28111 1 337 . 1 . 1 78 78 ALA C C 13 178.463 0.000 . . . . . . . 779 ALA C . 28111 1 338 . 1 . 1 78 78 ALA CA C 13 52.597 0.000 . . . . . . . 779 ALA CA . 28111 1 339 . 1 . 1 78 78 ALA CB C 13 19.186 0.000 . . . . . . . 779 ALA CB . 28111 1 340 . 1 . 1 78 78 ALA N N 15 124.640 0.027 . . . . . . . 779 ALA N . 28111 1 341 . 1 . 1 79 79 GLY H H 1 8.335 0.000 . . . . . . . 780 GLY H . 28111 1 342 . 1 . 1 79 79 GLY C C 13 174.510 0.000 . . . . . . . 780 GLY C . 28111 1 343 . 1 . 1 79 79 GLY CA C 13 45.239 0.000 . . . . . . . 780 GLY CA . 28111 1 344 . 1 . 1 79 79 GLY N N 15 108.849 0.013 . . . . . . . 780 GLY N . 28111 1 345 . 1 . 1 80 80 THR H H 1 7.893 0.000 . . . . . . . 781 THR H . 28111 1 346 . 1 . 1 80 80 THR C C 13 174.315 0.000 . . . . . . . 781 THR C . 28111 1 347 . 1 . 1 80 80 THR CA C 13 61.679 0.000 . . . . . . . 781 THR CA . 28111 1 348 . 1 . 1 80 80 THR CB C 13 69.966 0.000 . . . . . . . 781 THR CB . 28111 1 349 . 1 . 1 80 80 THR N N 15 114.300 0.020 . . . . . . . 781 THR N . 28111 1 350 . 1 . 1 81 81 ALA H H 1 8.188 0.000 . . . . . . . 782 ALA H . 28111 1 351 . 1 . 1 81 81 ALA C C 13 177.015 0.000 . . . . . . . 782 ALA C . 28111 1 352 . 1 . 1 81 81 ALA CA C 13 52.132 0.000 . . . . . . . 782 ALA CA . 28111 1 353 . 1 . 1 81 81 ALA CB C 13 19.126 0.000 . . . . . . . 782 ALA CB . 28111 1 354 . 1 . 1 81 81 ALA N N 15 127.349 0.010 . . . . . . . 782 ALA N . 28111 1 355 . 1 . 1 82 82 ALA H H 1 8.127 0.000 . . . . . . . 783 ALA H . 28111 1 356 . 1 . 1 82 82 ALA C C 13 175.477 0.000 . . . . . . . 783 ALA C . 28111 1 357 . 1 . 1 82 82 ALA CA C 13 50.277 0.000 . . . . . . . 783 ALA CA . 28111 1 358 . 1 . 1 82 82 ALA CB C 13 17.926 0.000 . . . . . . . 783 ALA CB . 28111 1 359 . 1 . 1 82 82 ALA N N 15 125.740 0.006 . . . . . . . 783 ALA N . 28111 1 360 . 1 . 1 83 83 PRO C C 13 176.433 0.000 . . . . . . . 784 PRO C . 28111 1 361 . 1 . 1 83 83 PRO CA C 13 62.757 0.000 . . . . . . . 784 PRO CA . 28111 1 362 . 1 . 1 83 83 PRO CB C 13 31.816 0.000 . . . . . . . 784 PRO CB . 28111 1 363 . 1 . 1 83 83 PRO N N 15 136.291 0.000 . . . . . . . 784 PRO N . 28111 1 364 . 1 . 1 84 84 ALA H H 1 8.257 0.000 . . . . . . . 785 ALA H . 28111 1 365 . 1 . 1 84 84 ALA C C 13 175.857 0.000 . . . . . . . 785 ALA C . 28111 1 366 . 1 . 1 84 84 ALA CA C 13 50.356 0.000 . . . . . . . 785 ALA CA . 28111 1 367 . 1 . 1 84 84 ALA CB C 13 17.903 0.000 . . . . . . . 785 ALA CB . 28111 1 368 . 1 . 1 84 84 ALA N N 15 126.323 0.024 . . . . . . . 785 ALA N . 28111 1 369 . 1 . 1 85 85 PRO C C 13 177.147 0.000 . . . . . . . 786 PRO C . 28111 1 370 . 1 . 1 85 85 PRO CA C 13 63.087 0.000 . . . . . . . 786 PRO CA . 28111 1 371 . 1 . 1 85 85 PRO CB C 13 31.860 0.000 . . . . . . . 786 PRO CB . 28111 1 372 . 1 . 1 85 85 PRO N N 15 136.337 0.000 . . . . . . . 786 PRO N . 28111 1 373 . 1 . 1 86 86 SER H H 1 8.238 0.000 . . . . . . . 787 SER H . 28111 1 374 . 1 . 1 86 86 SER C C 13 174.655 0.000 . . . . . . . 787 SER C . 28111 1 375 . 1 . 1 86 86 SER CA C 13 58.418 0.000 . . . . . . . 787 SER CA . 28111 1 376 . 1 . 1 86 86 SER CB C 13 63.814 0.000 . . . . . . . 787 SER CB . 28111 1 377 . 1 . 1 86 86 SER N N 15 116.299 0.000 . . . . . . . 787 SER N . 28111 1 378 . 1 . 1 87 87 GLN H H 1 8.293 0.000 . . . . . . . 788 GLN H . 28111 1 379 . 1 . 1 87 87 GLN C C 13 175.930 0.000 . . . . . . . 788 GLN C . 28111 1 380 . 1 . 1 87 87 GLN CA C 13 55.647 0.000 . . . . . . . 788 GLN CA . 28111 1 381 . 1 . 1 87 87 GLN CB C 13 29.461 0.000 . . . . . . . 788 GLN CB . 28111 1 382 . 1 . 1 87 87 GLN N N 15 122.707 0.071 . . . . . . . 788 GLN N . 28111 1 383 . 1 . 1 88 88 THR H H 1 8.173 0.000 . . . . . . . 789 THR H . 28111 1 384 . 1 . 1 88 88 THR C C 13 173.086 0.000 . . . . . . . 789 THR C . 28111 1 385 . 1 . 1 88 88 THR CA C 13 59.889 0.000 . . . . . . . 789 THR CA . 28111 1 386 . 1 . 1 88 88 THR CB C 13 69.634 0.000 . . . . . . . 789 THR CB . 28111 1 387 . 1 . 1 88 88 THR N N 15 118.634 0.041 . . . . . . . 789 THR N . 28111 1 388 . 1 . 1 89 89 PRO C C 13 177.650 0.000 . . . . . . . 790 PRO C . 28111 1 389 . 1 . 1 89 89 PRO CA C 13 63.668 0.000 . . . . . . . 790 PRO CA . 28111 1 390 . 1 . 1 89 89 PRO CB C 13 31.914 0.000 . . . . . . . 790 PRO CB . 28111 1 391 . 1 . 1 89 89 PRO N N 15 140.201 0.000 . . . . . . . 790 PRO N . 28111 1 392 . 1 . 1 90 90 GLY H H 1 8.418 0.000 . . . . . . . 791 GLY H . 28111 1 393 . 1 . 1 90 90 GLY C C 13 174.304 0.000 . . . . . . . 791 GLY C . 28111 1 394 . 1 . 1 90 90 GLY CA C 13 45.173 0.000 . . . . . . . 791 GLY CA . 28111 1 395 . 1 . 1 90 90 GLY N N 15 110.453 0.025 . . . . . . . 791 GLY N . 28111 1 396 . 1 . 1 91 91 SER H H 1 7.968 0.000 . . . . . . . 792 SER H . 28111 1 397 . 1 . 1 91 91 SER C C 13 173.873 0.000 . . . . . . . 792 SER C . 28111 1 398 . 1 . 1 91 91 SER CA C 13 58.100 0.000 . . . . . . . 792 SER CA . 28111 1 399 . 1 . 1 91 91 SER CB C 13 64.066 0.000 . . . . . . . 792 SER CB . 28111 1 400 . 1 . 1 91 91 SER N N 15 116.057 0.030 . . . . . . . 792 SER N . 28111 1 401 . 1 . 1 92 92 ALA H H 1 8.166 0.000 . . . . . . . 793 ALA H . 28111 1 402 . 1 . 1 92 92 ALA C C 13 175.020 0.000 . . . . . . . 793 ALA C . 28111 1 403 . 1 . 1 92 92 ALA CA C 13 50.457 0.000 . . . . . . . 793 ALA CA . 28111 1 404 . 1 . 1 92 92 ALA CB C 13 18.094 0.000 . . . . . . . 793 ALA CB . 28111 1 405 . 1 . 1 92 92 ALA N N 15 127.612 0.010 . . . . . . . 793 ALA N . 28111 1 406 . 1 . 1 93 93 PRO C C 13 174.346 0.000 . . . . . . . 794 PRO C . 28111 1 407 . 1 . 1 93 93 PRO N N 15 137.816 0.000 . . . . . . . 794 PRO N . 28111 1 408 . 1 . 1 94 94 PRO C C 13 174.944 0.000 . . . . . . . 795 PRO C . 28111 1 409 . 1 . 1 94 94 PRO N N 15 137.194 0.000 . . . . . . . 795 PRO N . 28111 1 410 . 1 . 1 95 95 PRO C C 13 177.170 0.000 . . . . . . . 796 PRO C . 28111 1 411 . 1 . 1 95 95 PRO CA C 13 63.138 0.000 . . . . . . . 796 PRO CA . 28111 1 412 . 1 . 1 95 95 PRO CB C 13 31.848 0.000 . . . . . . . 796 PRO CB . 28111 1 413 . 1 . 1 95 95 PRO N N 15 135.727 0.000 . . . . . . . 796 PRO N . 28111 1 414 . 1 . 1 96 96 GLN H H 1 8.253 0.000 . . . . . . . 797 GLN H . 28111 1 415 . 1 . 1 96 96 GLN C C 13 175.949 0.000 . . . . . . . 797 GLN C . 28111 1 416 . 1 . 1 96 96 GLN CA C 13 55.779 0.000 . . . . . . . 797 GLN CA . 28111 1 417 . 1 . 1 96 96 GLN CB C 13 29.262 0.000 . . . . . . . 797 GLN CB . 28111 1 418 . 1 . 1 96 96 GLN N N 15 120.561 0.058 . . . . . . . 797 GLN N . 28111 1 419 . 1 . 1 97 97 ALA H H 1 8.176 0.000 . . . . . . . 798 ALA H . 28111 1 420 . 1 . 1 97 97 ALA C C 13 177.723 0.000 . . . . . . . 798 ALA C . 28111 1 421 . 1 . 1 97 97 ALA CA C 13 52.521 0.000 . . . . . . . 798 ALA CA . 28111 1 422 . 1 . 1 97 97 ALA CB C 13 18.976 0.000 . . . . . . . 798 ALA CB . 28111 1 423 . 1 . 1 97 97 ALA N N 15 125.870 0.006 . . . . . . . 798 ALA N . 28111 1 424 . 1 . 1 98 98 GLN H H 1 8.197 0.000 . . . . . . . 799 GLN H . 28111 1 425 . 1 . 1 98 98 GLN C C 13 176.605 0.000 . . . . . . . 799 GLN C . 28111 1 426 . 1 . 1 98 98 GLN CA C 13 56.045 0.000 . . . . . . . 799 GLN CA . 28111 1 427 . 1 . 1 98 98 GLN CB C 13 29.130 0.000 . . . . . . . 799 GLN CB . 28111 1 428 . 1 . 1 98 98 GLN N N 15 120.043 0.022 . . . . . . . 799 GLN N . 28111 1 429 . 1 . 1 99 99 GLY H H 1 8.235 0.000 . . . . . . . 800 GLY H . 28111 1 430 . 1 . 1 99 99 GLY C C 13 173.898 0.000 . . . . . . . 800 GLY C . 28111 1 431 . 1 . 1 99 99 GLY CA C 13 45.305 0.000 . . . . . . . 800 GLY CA . 28111 1 432 . 1 . 1 99 99 GLY N N 15 110.544 0.013 . . . . . . . 800 GLY N . 28111 1 433 . 1 . 1 100 100 TRP H H 1 7.821 0.000 . . . . . . . 801 TRP H . 28111 1 434 . 1 . 1 100 100 TRP C C 13 176.236 0.000 . . . . . . . 801 TRP C . 28111 1 435 . 1 . 1 100 100 TRP CA C 13 57.238 0.000 . . . . . . . 801 TRP CA . 28111 1 436 . 1 . 1 100 100 TRP CB C 13 29.527 0.000 . . . . . . . 801 TRP CB . 28111 1 437 . 1 . 1 100 100 TRP N N 15 121.211 0.024 . . . . . . . 801 TRP N . 28111 1 438 . 1 . 1 101 101 SER H H 1 7.910 0.000 . . . . . . . 802 SER H . 28111 1 439 . 1 . 1 101 101 SER C C 13 173.472 0.000 . . . . . . . 802 SER C . 28111 1 440 . 1 . 1 101 101 SER CA C 13 57.967 0.000 . . . . . . . 802 SER CA . 28111 1 441 . 1 . 1 101 101 SER CB C 13 63.867 0.000 . . . . . . . 802 SER CB . 28111 1 442 . 1 . 1 101 101 SER N N 15 118.050 0.007 . . . . . . . 802 SER N . 28111 1 443 . 1 . 1 102 102 HIS H H 1 7.996 0.000 . . . . . . . 803 HIS H . 28111 1 444 . 1 . 1 102 102 HIS C C 13 173.104 0.000 . . . . . . . 803 HIS C . 28111 1 445 . 1 . 1 102 102 HIS CA C 13 54.122 0.000 . . . . . . . 803 HIS CA . 28111 1 446 . 1 . 1 102 102 HIS CB C 13 29.464 0.000 . . . . . . . 803 HIS CB . 28111 1 447 . 1 . 1 102 102 HIS N N 15 122.338 0.009 . . . . . . . 803 HIS N . 28111 1 448 . 1 . 1 103 103 PRO C C 13 176.871 0.000 . . . . . . . 804 PRO C . 28111 1 449 . 1 . 1 103 103 PRO CA C 13 63.337 0.000 . . . . . . . 804 PRO CA . 28111 1 450 . 1 . 1 103 103 PRO CB C 13 31.914 0.000 . . . . . . . 804 PRO CB . 28111 1 451 . 1 . 1 103 103 PRO N N 15 138.190 0.000 . . . . . . . 804 PRO N . 28111 1 452 . 1 . 1 104 104 GLN H H 1 8.473 0.000 . . . . . . . 805 GLN H . 28111 1 453 . 1 . 1 104 104 GLN C C 13 175.684 0.000 . . . . . . . 805 GLN C . 28111 1 454 . 1 . 1 104 104 GLN CA C 13 55.978 0.000 . . . . . . . 805 GLN CA . 28111 1 455 . 1 . 1 104 104 GLN CB C 13 29.262 0.000 . . . . . . . 805 GLN CB . 28111 1 456 . 1 . 1 104 104 GLN N N 15 121.265 0.042 . . . . . . . 805 GLN N . 28111 1 457 . 1 . 1 105 105 PHE H H 1 8.028 0.000 . . . . . . . 806 PHE H . 28111 1 458 . 1 . 1 105 105 PHE C C 13 175.539 0.000 . . . . . . . 806 PHE C . 28111 1 459 . 1 . 1 105 105 PHE CA C 13 57.304 0.000 . . . . . . . 806 PHE CA . 28111 1 460 . 1 . 1 105 105 PHE CB C 13 39.604 0.000 . . . . . . . 806 PHE CB . 28111 1 461 . 1 . 1 105 105 PHE N N 15 120.992 0.017 . . . . . . . 806 PHE N . 28111 1 462 . 1 . 1 106 106 GLU H H 1 8.197 0.000 . . . . . . . 807 GLU H . 28111 1 463 . 1 . 1 106 106 GLU C C 13 175.242 0.000 . . . . . . . 807 GLU C . 28111 1 464 . 1 . 1 106 106 GLU CA C 13 56.509 0.000 . . . . . . . 807 GLU CA . 28111 1 465 . 1 . 1 106 106 GLU CB C 13 30.389 0.000 . . . . . . . 807 GLU CB . 28111 1 466 . 1 . 1 106 106 GLU N N 15 123.366 0.044 . . . . . . . 807 GLU N . 28111 1 467 . 1 . 1 107 107 LYS H H 1 7.764 0.000 . . . . . . . 808 LYS H . 28111 1 468 . 1 . 1 107 107 LYS C C 13 171.040 0.000 . . . . . . . 808 LYS C . 28111 1 469 . 1 . 1 107 107 LYS CA C 13 57.675 0.000 . . . . . . . 808 LYS CA . 28111 1 470 . 1 . 1 107 107 LYS CB C 13 33.550 0.000 . . . . . . . 808 LYS CB . 28111 1 471 . 1 . 1 107 107 LYS N N 15 127.709 0.004 . . . . . . . 808 LYS N . 28111 1 stop_ save_