data_50518 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50518 _Entry.Title ; 1H, 13C, and 15N backbone chemical shift assignments of the C-terminal dimerization domain of SARS-CoV-2 nucleocapsid protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-19 _Entry.Accession_date 2020-10-19 _Entry.Last_release_date 2020-10-19 _Entry.Original_release_date 2020-10-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 ; 1H, 13C, and 15N backbone chemical shift assignments of the C-terminal dimerization domain of SARS-CoV-2 nucleocapsid protein comprising the natural sequence residues 247-364. ; _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 Sophie Korn . M. . 0000-0003-3798-3277 50518 2 Roderick Lambertz . . . . 50518 3 Boris Furtig . . . 0000-0001-6443-7656 50518 4 Martin Hengesbach . . . 0000-0001-9414-1602 50518 5 Frank Lohr . . . 0000-0001-6399-9497 50518 6 Christian Richter . . . . 50518 7 Harald Schwalbe . . . 0000-0001-5693-7909 50518 8 Julia Weigand . E. . 0000-0003-4247-1348 50518 9 Jens Wohnert . . . 0000-0001-7193-401X 50518 10 Andreas Schlundt . . . 0000-0003-2254-7560 50518 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Covid19-NMR consortium and Frankfurt BMRZ' . 50518 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50518 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 342 50518 '15N chemical shifts' 112 50518 '1H chemical shifts' 112 50518 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 3 . . 2021-04-19 2020-10-19 update BMRB 'update entry citation' 50518 2 . . 2020-12-10 2020-10-19 update BMRB 'update entry citation' 50518 1 . . 2020-12-01 2020-10-19 original author 'original release' 50518 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6WJI . 50518 PDB 6WZO . 50518 PDB 6WZQ . 50518 PDB 6YUN . 50518 PDB 6ZCO . 50518 PDB 7C22 . 50518 PDB 7CE0 . 50518 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50518 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33270159 _Citation.DOI 10.1007/s12104-020-09995-y _Citation.Full_citation . _Citation.Title ; 1H, 13C, and 15N backbone chemical shift assignments of the C-terminal dimerization domain of SARS-CoV-2 nucleocapsid protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 129 _Citation.Page_last 135 _Citation.Year 2021 _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 Sophie Korn . M. . . 50518 1 2 Roderick Lambertz . . . . 50518 1 3 Boris Furtig . . . . 50518 1 4 Martin Hengesbach . . . . 50518 1 5 Frank Lohr . . . . 50518 1 6 Christian Richter . . . . 50518 1 7 Harald Schwalbe . . . . 50518 1 8 Julia Weigand . E. . . 50518 1 9 Jens Wohnert . . . . 50518 1 10 Andreas Schlundt . . . . 50518 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'C-terminal dimerization domain' 50518 1 Covid19-NMR 50518 1 Nucleocapsid 50518 1 SARS-CoV-2 50518 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50518 _Assembly.ID 1 _Assembly.Name 'Nprot CTD, homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 27112.64 _Assembly.Enzyme_commission_number . _Assembly.Details dimer _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 'Nprot CTD, chain 1' 1 $entity_1 . . yes native no no . monomer . 50518 1 2 'Nprot CTD, chain 2' 1 $entity_1 . . yes native no no . monomer . 50518 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 1 'No interaction' 50518 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'only functions as dimer' 50518 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50518 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GAMGTKKSAAEASKKPRQKR TATKAYNVTQAFGRRGPEQT QGNFGDQELIRQGTDYKHWP QIAQFAPSASAFFGMSRIGM EVTPSGTWLTYTGAIKLDDK DPNFKDQVILLNKHIDAYKT FP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Gly-3 to Pro118' _Entity.Polymer_author_seq_details ; The sequence -3 - 118 contains residues GAMG as leftover from TEV cut. Residues Thr1 to Pro118 correspond to the natural sequence 247-364 within the natural Nucleocapsid protein. ; _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 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'core dimerization domain' _Entity.Mutation none _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 27112.64 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'present as a stable dimer of 2x 13556.32 kDa' _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 NCBI YP_009725299.1 . 'Nucleocapsid protein' . . . . . . . . . . . . . . 50518 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Viral RNA replication and packaging' 50518 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 -3 GLY . 50518 1 2 -2 ALA . 50518 1 3 -1 MET . 50518 1 4 0 GLY . 50518 1 5 1 THR . 50518 1 6 2 LYS . 50518 1 7 3 LYS . 50518 1 8 4 SER . 50518 1 9 5 ALA . 50518 1 10 6 ALA . 50518 1 11 7 GLU . 50518 1 12 8 ALA . 50518 1 13 9 SER . 50518 1 14 10 LYS . 50518 1 15 11 LYS . 50518 1 16 12 PRO . 50518 1 17 13 ARG . 50518 1 18 14 GLN . 50518 1 19 15 LYS . 50518 1 20 16 ARG . 50518 1 21 17 THR . 50518 1 22 18 ALA . 50518 1 23 19 THR . 50518 1 24 20 LYS . 50518 1 25 21 ALA . 50518 1 26 22 TYR . 50518 1 27 23 ASN . 50518 1 28 24 VAL . 50518 1 29 25 THR . 50518 1 30 26 GLN . 50518 1 31 27 ALA . 50518 1 32 28 PHE . 50518 1 33 29 GLY . 50518 1 34 30 ARG . 50518 1 35 31 ARG . 50518 1 36 32 GLY . 50518 1 37 33 PRO . 50518 1 38 34 GLU . 50518 1 39 35 GLN . 50518 1 40 36 THR . 50518 1 41 37 GLN . 50518 1 42 38 GLY . 50518 1 43 39 ASN . 50518 1 44 40 PHE . 50518 1 45 41 GLY . 50518 1 46 42 ASP . 50518 1 47 43 GLN . 50518 1 48 44 GLU . 50518 1 49 45 LEU . 50518 1 50 46 ILE . 50518 1 51 47 ARG . 50518 1 52 48 GLN . 50518 1 53 49 GLY . 50518 1 54 50 THR . 50518 1 55 51 ASP . 50518 1 56 52 TYR . 50518 1 57 53 LYS . 50518 1 58 54 HIS . 50518 1 59 55 TRP . 50518 1 60 56 PRO . 50518 1 61 57 GLN . 50518 1 62 58 ILE . 50518 1 63 59 ALA . 50518 1 64 60 GLN . 50518 1 65 61 PHE . 50518 1 66 62 ALA . 50518 1 67 63 PRO . 50518 1 68 64 SER . 50518 1 69 65 ALA . 50518 1 70 66 SER . 50518 1 71 67 ALA . 50518 1 72 68 PHE . 50518 1 73 69 PHE . 50518 1 74 70 GLY . 50518 1 75 71 MET . 50518 1 76 72 SER . 50518 1 77 73 ARG . 50518 1 78 74 ILE . 50518 1 79 75 GLY . 50518 1 80 76 MET . 50518 1 81 77 GLU . 50518 1 82 78 VAL . 50518 1 83 79 THR . 50518 1 84 80 PRO . 50518 1 85 81 SER . 50518 1 86 82 GLY . 50518 1 87 83 THR . 50518 1 88 84 TRP . 50518 1 89 85 LEU . 50518 1 90 86 THR . 50518 1 91 87 TYR . 50518 1 92 88 THR . 50518 1 93 89 GLY . 50518 1 94 90 ALA . 50518 1 95 91 ILE . 50518 1 96 92 LYS . 50518 1 97 93 LEU . 50518 1 98 94 ASP . 50518 1 99 95 ASP . 50518 1 100 96 LYS . 50518 1 101 97 ASP . 50518 1 102 98 PRO . 50518 1 103 99 ASN . 50518 1 104 100 PHE . 50518 1 105 101 LYS . 50518 1 106 102 ASP . 50518 1 107 103 GLN . 50518 1 108 104 VAL . 50518 1 109 105 ILE . 50518 1 110 106 LEU . 50518 1 111 107 LEU . 50518 1 112 108 ASN . 50518 1 113 109 LYS . 50518 1 114 110 HIS . 50518 1 115 111 ILE . 50518 1 116 112 ASP . 50518 1 117 113 ALA . 50518 1 118 114 TYR . 50518 1 119 115 LYS . 50518 1 120 116 THR . 50518 1 121 117 PHE . 50518 1 122 118 PRO . 50518 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 50518 1 . ALA 2 2 50518 1 . MET 3 3 50518 1 . GLY 4 4 50518 1 . THR 5 5 50518 1 . LYS 6 6 50518 1 . LYS 7 7 50518 1 . SER 8 8 50518 1 . ALA 9 9 50518 1 . ALA 10 10 50518 1 . GLU 11 11 50518 1 . ALA 12 12 50518 1 . SER 13 13 50518 1 . LYS 14 14 50518 1 . LYS 15 15 50518 1 . PRO 16 16 50518 1 . ARG 17 17 50518 1 . GLN 18 18 50518 1 . LYS 19 19 50518 1 . ARG 20 20 50518 1 . THR 21 21 50518 1 . ALA 22 22 50518 1 . THR 23 23 50518 1 . LYS 24 24 50518 1 . ALA 25 25 50518 1 . TYR 26 26 50518 1 . ASN 27 27 50518 1 . VAL 28 28 50518 1 . THR 29 29 50518 1 . GLN 30 30 50518 1 . ALA 31 31 50518 1 . PHE 32 32 50518 1 . GLY 33 33 50518 1 . ARG 34 34 50518 1 . ARG 35 35 50518 1 . GLY 36 36 50518 1 . PRO 37 37 50518 1 . GLU 38 38 50518 1 . GLN 39 39 50518 1 . THR 40 40 50518 1 . GLN 41 41 50518 1 . GLY 42 42 50518 1 . ASN 43 43 50518 1 . PHE 44 44 50518 1 . GLY 45 45 50518 1 . ASP 46 46 50518 1 . GLN 47 47 50518 1 . GLU 48 48 50518 1 . LEU 49 49 50518 1 . ILE 50 50 50518 1 . ARG 51 51 50518 1 . GLN 52 52 50518 1 . GLY 53 53 50518 1 . THR 54 54 50518 1 . ASP 55 55 50518 1 . TYR 56 56 50518 1 . LYS 57 57 50518 1 . HIS 58 58 50518 1 . TRP 59 59 50518 1 . PRO 60 60 50518 1 . GLN 61 61 50518 1 . ILE 62 62 50518 1 . ALA 63 63 50518 1 . GLN 64 64 50518 1 . PHE 65 65 50518 1 . ALA 66 66 50518 1 . PRO 67 67 50518 1 . SER 68 68 50518 1 . ALA 69 69 50518 1 . SER 70 70 50518 1 . ALA 71 71 50518 1 . PHE 72 72 50518 1 . PHE 73 73 50518 1 . GLY 74 74 50518 1 . MET 75 75 50518 1 . SER 76 76 50518 1 . ARG 77 77 50518 1 . ILE 78 78 50518 1 . GLY 79 79 50518 1 . MET 80 80 50518 1 . GLU 81 81 50518 1 . VAL 82 82 50518 1 . THR 83 83 50518 1 . PRO 84 84 50518 1 . SER 85 85 50518 1 . GLY 86 86 50518 1 . THR 87 87 50518 1 . TRP 88 88 50518 1 . LEU 89 89 50518 1 . THR 90 90 50518 1 . TYR 91 91 50518 1 . THR 92 92 50518 1 . GLY 93 93 50518 1 . ALA 94 94 50518 1 . ILE 95 95 50518 1 . LYS 96 96 50518 1 . LEU 97 97 50518 1 . ASP 98 98 50518 1 . ASP 99 99 50518 1 . LYS 100 100 50518 1 . ASP 101 101 50518 1 . PRO 102 102 50518 1 . ASN 103 103 50518 1 . PHE 104 104 50518 1 . LYS 105 105 50518 1 . ASP 106 106 50518 1 . GLN 107 107 50518 1 . VAL 108 108 50518 1 . ILE 109 109 50518 1 . LEU 110 110 50518 1 . LEU 111 111 50518 1 . ASN 112 112 50518 1 . LYS 113 113 50518 1 . HIS 114 114 50518 1 . ILE 115 115 50518 1 . ASP 116 116 50518 1 . ALA 117 117 50518 1 . TYR 118 118 50518 1 . LYS 119 119 50518 1 . THR 120 120 50518 1 . PHE 121 121 50518 1 . PRO 122 122 50518 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50518 _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 $entity_1 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50518 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50518 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pKM263 . . 'His6-GST-fusion protein with TEV cleavage site' 50518 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50518 _Sample.ID 1 _Sample.Name '15N CTD' _Sample.Type solution _Sample.Sub_type . _Sample.Details U-15N _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'N protein C-terminal dimerization domain' '[U-100% 15N]' . . 1 $entity_1 . . 300 100 500 uM . . . . 50518 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50518 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50518 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 50518 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50518 1 6 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 50518 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50518 _Sample.ID 2 _Sample.Name '13C15N CTD' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'U-13C; U-15N.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'N protein C-terminal dimerization domain' '[U-13C; U-100% 15N]' . . 1 $entity_1 . . 375 300 450 uM . . . . 50518 2 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50518 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50518 2 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 50518 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50518 2 6 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 50518 2 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 50518 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 1' _Sample_condition_list.Details 'Standard conditions for CTD assignment' 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' 0.075 . M 50518 1 pH 6.0 . pH 50518 1 pressure 1 . atm 50518 1 temperature 303 . K 50518 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50518 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3/4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50518 1 processing . 50518 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50518 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50518 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50518 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50518 3 'data analysis' . 50518 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50518 _Software.ID 4 _Software.Type . _Software.Name LOGS _Software.Version . _Software.DOI . _Software.Details 'Signals Company' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data archiving' . 50518 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50518 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600cryo _NMR_spectrometer.Details 'equipped with tripleRes cryohead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50518 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 950cryo _NMR_spectrometer.Details 'equipped with tripleRes cryohead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50518 _Experiment_list.ID 1 _Experiment_list.Details '3D HNCACB is used as Best-Trosy version.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50518 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50518 1 3 '2D 1H-15N TROSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50518 1 4 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50518 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50518 1 6 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50518 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50518 _Computing_platform.ID 1 _Computing_platform.Name 'Biomolecular Resonance Center (BMRZ)' _Computing_platform.Reference_ID . _Computing_platform.Site 'Goethe University Frankfurt, Germany' _Computing_platform.Site_reference_ID . _Computing_platform.Details . save_ save_computing_platform_2 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_2 _Computing_platform.Entry_ID 50518 _Computing_platform.ID 2 _Computing_platform.Name 'SBGRID Consortium' _Computing_platform.Reference_ID . _Computing_platform.Site 'Harvard Medical School, Boston, MA 02115 USA' _Computing_platform.Site_reference_ID . _Computing_platform.Details . save_ save_computing_platform_3 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_3 _Computing_platform.Entry_ID 50518 _Computing_platform.ID 3 _Computing_platform.Name 'Signals Company' _Computing_platform.Reference_ID . _Computing_platform.Site 'Goethe University Frankfurt, Germany' _Computing_platform.Site_reference_ID . _Computing_platform.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50518 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Set 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 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.2514495 . . . . . 50518 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50518 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132911 . . . . . 50518 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50518 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'List 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 $chem_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 2 '2D 1H-15N HSQC' . . . 50518 1 3 '2D 1H-15N TROSY' . . . 50518 1 4 '3D HNCO' . . . 50518 1 5 '3D HN(CA)CO' . . . 50518 1 6 '3D HNCACB' . . . 50518 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 $software_1 . . 50518 1 2 $software_2 . . 50518 1 3 $software_3 . . 50518 1 4 $software_4 . . 50518 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 1 1 GLY CA C 13 40.744 0.000 . 1 . . . . . -3 GLY CA . 50518 1 2 . 1 . 1 2 2 ALA H H 1 8.255 0.013 . 1 . . . . . -2 ALA H . 50518 1 3 . 1 . 1 2 2 ALA CA C 13 50.583 0.646 . 1 . . . . . -2 ALA CA . 50518 1 4 . 1 . 1 2 2 ALA CB C 13 16.964 0.274 . 1 . . . . . -2 ALA CB . 50518 1 5 . 1 . 1 2 2 ALA N N 15 130.149 0.061 . 1 . . . . . -2 ALA N . 50518 1 6 . 1 . 1 3 3 MET H H 1 8.543 0.004 . 1 . . . . . -1 MET H . 50518 1 7 . 1 . 1 3 3 MET C C 13 176.821 0.030 . 1 . . . . . -1 MET C . 50518 1 8 . 1 . 1 3 3 MET CA C 13 52.972 0.001 . 1 . . . . . -1 MET CA . 50518 1 9 . 1 . 1 3 3 MET CB C 13 30.168 0.002 . 1 . . . . . -1 MET CB . 50518 1 10 . 1 . 1 3 3 MET N N 15 120.390 0.042 . 1 . . . . . -1 MET N . 50518 1 11 . 1 . 1 4 4 GLY H H 1 8.437 0.004 . 1 . . . . . 0 GLY H . 50518 1 12 . 1 . 1 4 4 GLY C C 13 174.328 0.040 . 1 . . . . . 0 GLY C . 50518 1 13 . 1 . 1 4 4 GLY CA C 13 42.744 0.010 . 1 . . . . . 0 GLY CA . 50518 1 14 . 1 . 1 4 4 GLY N N 15 110.699 0.049 . 1 . . . . . 0 GLY N . 50518 1 15 . 1 . 1 5 5 THR H H 1 8.089 0.004 . 1 . . . . . 1 THR H . 50518 1 16 . 1 . 1 5 5 THR C C 13 174.726 0.022 . 1 . . . . . 1 THR C . 50518 1 17 . 1 . 1 5 5 THR CA C 13 59.289 0.002 . 1 . . . . . 1 THR CA . 50518 1 18 . 1 . 1 5 5 THR CB C 13 67.260 0.000 . 1 . . . . . 1 THR CB . 50518 1 19 . 1 . 1 5 5 THR N N 15 114.410 0.037 . 1 . . . . . 1 THR N . 50518 1 20 . 1 . 1 6 6 LYS H H 1 8.369 0.005 . 1 . . . . . 2 LYS H . 50518 1 21 . 1 . 1 6 6 LYS C C 13 176.724 0.032 . 1 . . . . . 2 LYS C . 50518 1 22 . 1 . 1 6 6 LYS CA C 13 53.923 0.027 . 1 . . . . . 2 LYS CA . 50518 1 23 . 1 . 1 6 6 LYS CB C 13 30.216 0.000 . 1 . . . . . 2 LYS CB . 50518 1 24 . 1 . 1 6 6 LYS N N 15 124.447 0.067 . 1 . . . . . 2 LYS N . 50518 1 25 . 1 . 1 7 7 LYS H H 1 8.365 0.010 . 1 . . . . . 3 LYS H . 50518 1 26 . 1 . 1 7 7 LYS C C 13 176.787 0.040 . 1 . . . . . 3 LYS C . 50518 1 27 . 1 . 1 7 7 LYS CA C 13 53.883 0.010 . 1 . . . . . 3 LYS CA . 50518 1 28 . 1 . 1 7 7 LYS CB C 13 30.362 0.022 . 1 . . . . . 3 LYS CB . 50518 1 29 . 1 . 1 7 7 LYS N N 15 123.560 0.145 . 1 . . . . . 3 LYS N . 50518 1 30 . 1 . 1 8 8 SER H H 1 8.362 0.037 . 1 . . . . . 4 SER H . 50518 1 31 . 1 . 1 8 8 SER C C 13 174.688 0.033 . 1 . . . . . 4 SER C . 50518 1 32 . 1 . 1 8 8 SER CA C 13 55.745 0.002 . 1 . . . . . 4 SER CA . 50518 1 33 . 1 . 1 8 8 SER CB C 13 61.202 0.004 . 1 . . . . . 4 SER CB . 50518 1 34 . 1 . 1 8 8 SER N N 15 117.616 0.190 . 1 . . . . . 4 SER N . 50518 1 35 . 1 . 1 9 9 ALA H H 1 8.408 0.006 . 1 . . . . . 5 ALA H . 50518 1 36 . 1 . 1 9 9 ALA C C 13 178.072 0.033 . 1 . . . . . 5 ALA C . 50518 1 37 . 1 . 1 9 9 ALA CA C 13 50.556 0.074 . 1 . . . . . 5 ALA CA . 50518 1 38 . 1 . 1 9 9 ALA CB C 13 16.333 0.032 . 1 . . . . . 5 ALA CB . 50518 1 39 . 1 . 1 9 9 ALA N N 15 126.720 0.034 . 1 . . . . . 5 ALA N . 50518 1 40 . 1 . 1 10 10 ALA H H 1 8.151 0.004 . 1 . . . . . 6 ALA H . 50518 1 41 . 1 . 1 10 10 ALA C C 13 178.674 0.073 . 1 . . . . . 6 ALA C . 50518 1 42 . 1 . 1 10 10 ALA CA C 13 50.507 0.003 . 1 . . . . . 6 ALA CA . 50518 1 43 . 1 . 1 10 10 ALA CB C 13 16.141 0.024 . 1 . . . . . 6 ALA CB . 50518 1 44 . 1 . 1 10 10 ALA N N 15 122.768 0.067 . 1 . . . . . 6 ALA N . 50518 1 45 . 1 . 1 11 11 GLU H H 1 8.120 0.012 . 1 . . . . . 7 GLU H . 50518 1 46 . 1 . 1 11 11 GLU C C 13 177.608 0.080 . 1 . . . . . 7 GLU C . 50518 1 47 . 1 . 1 11 11 GLU CA C 13 54.663 0.006 . 1 . . . . . 7 GLU CA . 50518 1 48 . 1 . 1 11 11 GLU CB C 13 27.263 0.005 . 1 . . . . . 7 GLU CB . 50518 1 49 . 1 . 1 11 11 GLU N N 15 119.980 0.094 . 1 . . . . . 7 GLU N . 50518 1 50 . 1 . 1 12 12 ALA H H 1 8.116 0.005 . 1 . . . . . 8 ALA H . 50518 1 51 . 1 . 1 12 12 ALA C C 13 178.395 0.047 . 1 . . . . . 8 ALA C . 50518 1 52 . 1 . 1 12 12 ALA CA C 13 51.071 0.001 . 1 . . . . . 8 ALA CA . 50518 1 53 . 1 . 1 12 12 ALA CB C 13 16.269 0.004 . 1 . . . . . 8 ALA CB . 50518 1 54 . 1 . 1 12 12 ALA N N 15 124.509 0.035 . 1 . . . . . 8 ALA N . 50518 1 55 . 1 . 1 13 13 SER H H 1 7.764 0.008 . 1 . . . . . 9 SER H . 50518 1 56 . 1 . 1 13 13 SER C C 13 174.742 0.052 . 1 . . . . . 9 SER C . 50518 1 57 . 1 . 1 13 13 SER CA C 13 56.240 0.011 . 1 . . . . . 9 SER CA . 50518 1 58 . 1 . 1 13 13 SER CB C 13 60.911 0.000 . 1 . . . . . 9 SER CB . 50518 1 59 . 1 . 1 13 13 SER N N 15 112.573 0.044 . 1 . . . . . 9 SER N . 50518 1 60 . 1 . 1 14 14 LYS H H 1 7.762 0.014 . 1 . . . . . 10 LYS H . 50518 1 61 . 1 . 1 14 14 LYS C C 13 176.915 0.075 . 1 . . . . . 10 LYS C . 50518 1 62 . 1 . 1 14 14 LYS CA C 13 53.556 0.015 . 1 . . . . . 10 LYS CA . 50518 1 63 . 1 . 1 14 14 LYS CB C 13 30.067 0.002 . 1 . . . . . 10 LYS CB . 50518 1 64 . 1 . 1 14 14 LYS N N 15 122.169 0.090 . 1 . . . . . 10 LYS N . 50518 1 65 . 1 . 1 15 15 LYS H H 1 7.793 0.008 . 1 . . . . . 11 LYS H . 50518 1 66 . 1 . 1 15 15 LYS C C 13 174.186 0.000 . 1 . . . . . 11 LYS C . 50518 1 67 . 1 . 1 15 15 LYS CA C 13 51.457 0.000 . 1 . . . . . 11 LYS CA . 50518 1 68 . 1 . 1 15 15 LYS CB C 13 29.844 0.000 . 1 . . . . . 11 LYS CB . 50518 1 69 . 1 . 1 15 15 LYS N N 15 122.311 0.036 . 1 . . . . . 11 LYS N . 50518 1 70 . 1 . 1 16 16 PRO C C 13 178.150 0.009 . 1 . . . . . 12 PRO C . 50518 1 71 . 1 . 1 16 16 PRO CA C 13 60.287 0.000 . 1 . . . . . 12 PRO CA . 50518 1 72 . 1 . 1 16 16 PRO CB C 13 29.559 0.000 . 1 . . . . . 12 PRO CB . 50518 1 73 . 1 . 1 17 17 ARG H H 1 9.029 0.005 . 1 . . . . . 13 ARG H . 50518 1 74 . 1 . 1 17 17 ARG C C 13 177.040 0.085 . 1 . . . . . 13 ARG C . 50518 1 75 . 1 . 1 17 17 ARG CA C 13 58.693 0.059 . 1 . . . . . 13 ARG CA . 50518 1 76 . 1 . 1 17 17 ARG CB C 13 29.134 0.000 . 1 . . . . . 13 ARG CB . 50518 1 77 . 1 . 1 17 17 ARG N N 15 124.176 0.041 . 1 . . . . . 13 ARG N . 50518 1 78 . 1 . 1 18 18 GLN H H 1 9.211 0.003 . 1 . . . . . 14 GLN H . 50518 1 79 . 1 . 1 18 18 GLN C C 13 173.935 0.112 . 1 . . . . . 14 GLN C . 50518 1 80 . 1 . 1 18 18 GLN CA C 13 54.906 0.000 . 1 . . . . . 14 GLN CA . 50518 1 81 . 1 . 1 18 18 GLN CB C 13 23.327 0.000 . 1 . . . . . 14 GLN CB . 50518 1 82 . 1 . 1 18 18 GLN N N 15 111.143 0.047 . 1 . . . . . 14 GLN N . 50518 1 83 . 1 . 1 19 19 LYS H H 1 8.105 0.004 . 1 . . . . . 15 LYS H . 50518 1 84 . 1 . 1 19 19 LYS C C 13 176.857 0.044 . 1 . . . . . 15 LYS C . 50518 1 85 . 1 . 1 19 19 LYS CA C 13 50.285 0.122 . 1 . . . . . 15 LYS CA . 50518 1 86 . 1 . 1 19 19 LYS CB C 13 30.475 0.193 . 1 . . . . . 15 LYS CB . 50518 1 87 . 1 . 1 19 19 LYS N N 15 116.769 0.130 . 1 . . . . . 15 LYS N . 50518 1 88 . 1 . 1 20 20 ARG H H 1 7.593 0.011 . 1 . . . . . 16 ARG H . 50518 1 89 . 1 . 1 20 20 ARG C C 13 175.741 0.051 . 1 . . . . . 16 ARG C . 50518 1 90 . 1 . 1 20 20 ARG CA C 13 55.084 0.005 . 1 . . . . . 16 ARG CA . 50518 1 91 . 1 . 1 20 20 ARG CB C 13 29.541 0.083 . 1 . . . . . 16 ARG CB . 50518 1 92 . 1 . 1 20 20 ARG N N 15 120.794 0.042 . 1 . . . . . 16 ARG N . 50518 1 93 . 1 . 1 21 21 THR H H 1 8.439 0.003 . 1 . . . . . 17 THR H . 50518 1 94 . 1 . 1 21 21 THR C C 13 172.593 0.071 . 1 . . . . . 17 THR C . 50518 1 95 . 1 . 1 21 21 THR CA C 13 59.725 0.001 . 1 . . . . . 17 THR CA . 50518 1 96 . 1 . 1 21 21 THR CB C 13 68.644 0.053 . 1 . . . . . 17 THR CB . 50518 1 97 . 1 . 1 21 21 THR N N 15 117.677 0.158 . 1 . . . . . 17 THR N . 50518 1 98 . 1 . 1 22 22 ALA H H 1 8.472 0.003 . 1 . . . . . 18 ALA H . 50518 1 99 . 1 . 1 22 22 ALA C C 13 177.507 0.023 . 1 . . . . . 18 ALA C . 50518 1 100 . 1 . 1 22 22 ALA CA C 13 48.235 0.015 . 1 . . . . . 18 ALA CA . 50518 1 101 . 1 . 1 22 22 ALA CB C 13 17.291 0.072 . 1 . . . . . 18 ALA CB . 50518 1 102 . 1 . 1 22 22 ALA N N 15 129.540 0.036 . 1 . . . . . 18 ALA N . 50518 1 103 . 1 . 1 23 23 THR H H 1 8.941 0.004 . 1 . . . . . 19 THR H . 50518 1 104 . 1 . 1 23 23 THR C C 13 175.124 0.084 . 1 . . . . . 19 THR C . 50518 1 105 . 1 . 1 23 23 THR CA C 13 58.363 0.047 . 1 . . . . . 19 THR CA . 50518 1 106 . 1 . 1 23 23 THR CB C 13 70.648 0.001 . 1 . . . . . 19 THR CB . 50518 1 107 . 1 . 1 23 23 THR N N 15 118.023 0.152 . 1 . . . . . 19 THR N . 50518 1 108 . 1 . 1 24 24 LYS H H 1 9.231 0.008 . 1 . . . . . 20 LYS H . 50518 1 109 . 1 . 1 24 24 LYS C C 13 178.288 0.068 . 1 . . . . . 20 LYS C . 50518 1 110 . 1 . 1 24 24 LYS CA C 13 56.480 0.053 . 1 . . . . . 20 LYS CA . 50518 1 111 . 1 . 1 24 24 LYS CB C 13 29.768 0.066 . 1 . . . . . 20 LYS CB . 50518 1 112 . 1 . 1 24 24 LYS N N 15 118.820 0.044 . 1 . . . . . 20 LYS N . 50518 1 113 . 1 . 1 25 25 ALA H H 1 7.633 0.006 . 1 . . . . . 21 ALA H . 50518 1 114 . 1 . 1 25 25 ALA C C 13 176.370 0.043 . 1 . . . . . 21 ALA C . 50518 1 115 . 1 . 1 25 25 ALA CA C 13 49.937 0.029 . 1 . . . . . 21 ALA CA . 50518 1 116 . 1 . 1 25 25 ALA CB C 13 16.994 0.020 . 1 . . . . . 21 ALA CB . 50518 1 117 . 1 . 1 25 25 ALA N N 15 119.354 0.048 . 1 . . . . . 21 ALA N . 50518 1 118 . 1 . 1 26 26 TYR H H 1 7.313 0.005 . 1 . . . . . 22 TYR H . 50518 1 119 . 1 . 1 26 26 TYR C C 13 173.147 0.000 . 1 . . . . . 22 TYR C . 50518 1 120 . 1 . 1 26 26 TYR CA C 13 53.600 0.000 . 1 . . . . . 22 TYR CA . 50518 1 121 . 1 . 1 26 26 TYR CB C 13 34.588 0.000 . 1 . . . . . 22 TYR CB . 50518 1 122 . 1 . 1 26 26 TYR N N 15 124.917 0.034 . 1 . . . . . 22 TYR N . 50518 1 123 . 1 . 1 27 27 ASN C C 13 174.762 0.035 . 1 . . . . . 23 ASN C . 50518 1 124 . 1 . 1 27 27 ASN CA C 13 51.228 0.000 . 1 . . . . . 23 ASN CA . 50518 1 125 . 1 . 1 27 27 ASN CB C 13 35.507 0.000 . 1 . . . . . 23 ASN CB . 50518 1 126 . 1 . 1 28 28 VAL H H 1 8.000 0.006 . 1 . . . . . 24 VAL H . 50518 1 127 . 1 . 1 28 28 VAL C C 13 177.322 0.016 . 1 . . . . . 24 VAL C . 50518 1 128 . 1 . 1 28 28 VAL CA C 13 64.692 0.000 . 1 . . . . . 24 VAL CA . 50518 1 129 . 1 . 1 28 28 VAL CB C 13 29.238 0.000 . 1 . . . . . 24 VAL CB . 50518 1 130 . 1 . 1 28 28 VAL N N 15 113.253 0.045 . 1 . . . . . 24 VAL N . 50518 1 131 . 1 . 1 29 29 THR H H 1 7.199 0.011 . 1 . . . . . 25 THR H . 50518 1 132 . 1 . 1 29 29 THR C C 13 177.542 0.050 . 1 . . . . . 25 THR C . 50518 1 133 . 1 . 1 29 29 THR CA C 13 62.673 0.098 . 1 . . . . . 25 THR CA . 50518 1 134 . 1 . 1 29 29 THR CB C 13 65.138 0.030 . 1 . . . . . 25 THR CB . 50518 1 135 . 1 . 1 29 29 THR N N 15 115.754 0.101 . 1 . . . . . 25 THR N . 50518 1 136 . 1 . 1 30 30 GLN H H 1 7.887 0.004 . 1 . . . . . 26 GLN H . 50518 1 137 . 1 . 1 30 30 GLN C C 13 177.360 0.067 . 1 . . . . . 26 GLN C . 50518 1 138 . 1 . 1 30 30 GLN CA C 13 56.211 0.059 . 1 . . . . . 26 GLN CA . 50518 1 139 . 1 . 1 30 30 GLN CB C 13 26.452 0.089 . 1 . . . . . 26 GLN CB . 50518 1 140 . 1 . 1 30 30 GLN N N 15 122.937 0.030 . 1 . . . . . 26 GLN N . 50518 1 141 . 1 . 1 31 31 ALA H H 1 8.157 0.003 . 1 . . . . . 27 ALA H . 50518 1 142 . 1 . 1 31 31 ALA C C 13 179.098 0.056 . 1 . . . . . 27 ALA C . 50518 1 143 . 1 . 1 31 31 ALA CA C 13 51.550 0.098 . 1 . . . . . 27 ALA CA . 50518 1 144 . 1 . 1 31 31 ALA CB C 13 15.429 0.022 . 1 . . . . . 27 ALA CB . 50518 1 145 . 1 . 1 31 31 ALA N N 15 119.691 0.039 . 1 . . . . . 27 ALA N . 50518 1 146 . 1 . 1 32 32 PHE H H 1 8.227 0.005 . 1 . . . . . 28 PHE H . 50518 1 147 . 1 . 1 32 32 PHE C C 13 176.787 0.059 . 1 . . . . . 28 PHE C . 50518 1 148 . 1 . 1 32 32 PHE CA C 13 53.499 0.013 . 1 . . . . . 28 PHE CA . 50518 1 149 . 1 . 1 32 32 PHE CB C 13 38.339 0.031 . 1 . . . . . 28 PHE CB . 50518 1 150 . 1 . 1 32 32 PHE N N 15 110.862 0.033 . 1 . . . . . 28 PHE N . 50518 1 151 . 1 . 1 33 33 GLY H H 1 7.765 0.005 . 1 . . . . . 29 GLY H . 50518 1 152 . 1 . 1 33 33 GLY C C 13 173.981 0.067 . 1 . . . . . 29 GLY C . 50518 1 153 . 1 . 1 33 33 GLY CA C 13 41.628 0.021 . 1 . . . . . 29 GLY CA . 50518 1 154 . 1 . 1 33 33 GLY N N 15 111.460 0.063 . 1 . . . . . 29 GLY N . 50518 1 155 . 1 . 1 34 34 ARG H H 1 8.782 0.008 . 1 . . . . . 30 ARG H . 50518 1 156 . 1 . 1 34 34 ARG C C 13 177.378 0.069 . 1 . . . . . 30 ARG C . 50518 1 157 . 1 . 1 34 34 ARG CA C 13 54.257 0.031 . 1 . . . . . 30 ARG CA . 50518 1 158 . 1 . 1 34 34 ARG CB C 13 27.783 0.047 . 1 . . . . . 30 ARG CB . 50518 1 159 . 1 . 1 34 34 ARG N N 15 121.556 0.033 . 1 . . . . . 30 ARG N . 50518 1 160 . 1 . 1 35 35 ARG H H 1 8.567 0.007 . 1 . . . . . 31 ARG H . 50518 1 161 . 1 . 1 35 35 ARG C C 13 177.220 0.028 . 1 . . . . . 31 ARG C . 50518 1 162 . 1 . 1 35 35 ARG CA C 13 52.254 0.000 . 1 . . . . . 31 ARG CA . 50518 1 163 . 1 . 1 35 35 ARG CB C 13 31.621 0.018 . 1 . . . . . 31 ARG CB . 50518 1 164 . 1 . 1 35 35 ARG N N 15 124.589 0.111 . 1 . . . . . 31 ARG N . 50518 1 165 . 1 . 1 36 36 GLY H H 1 7.640 0.009 . 1 . . . . . 32 GLY H . 50518 1 166 . 1 . 1 36 36 GLY CA C 13 43.113 0.000 . 1 . . . . . 32 GLY CA . 50518 1 167 . 1 . 1 36 36 GLY N N 15 107.666 0.025 . 1 . . . . . 32 GLY N . 50518 1 168 . 1 . 1 37 37 PRO C C 13 177.400 0.053 . 1 . . . . . 33 PRO C . 50518 1 169 . 1 . 1 37 37 PRO CA C 13 60.754 0.000 . 1 . . . . . 33 PRO CA . 50518 1 170 . 1 . 1 37 37 PRO CB C 13 30.689 0.000 . 1 . . . . . 33 PRO CB . 50518 1 171 . 1 . 1 38 38 GLU H H 1 8.336 0.004 . 1 . . . . . 34 GLU H . 50518 1 172 . 1 . 1 38 38 GLU C C 13 177.816 0.016 . 1 . . . . . 34 GLU C . 50518 1 173 . 1 . 1 38 38 GLU CA C 13 54.053 0.005 . 1 . . . . . 34 GLU CA . 50518 1 174 . 1 . 1 38 38 GLU CB C 13 27.217 0.057 . 1 . . . . . 34 GLU CB . 50518 1 175 . 1 . 1 38 38 GLU N N 15 121.016 0.036 . 1 . . . . . 34 GLU N . 50518 1 176 . 1 . 1 39 39 GLN H H 1 8.802 0.004 . 1 . . . . . 35 GLN H . 50518 1 177 . 1 . 1 39 39 GLN C C 13 176.507 0.000 . 1 . . . . . 35 GLN C . 50518 1 178 . 1 . 1 39 39 GLN CA C 13 56.134 0.040 . 1 . . . . . 35 GLN CA . 50518 1 179 . 1 . 1 39 39 GLN CB C 13 26.104 0.008 . 1 . . . . . 35 GLN CB . 50518 1 180 . 1 . 1 39 39 GLN N N 15 119.735 0.032 . 1 . . . . . 35 GLN N . 50518 1 181 . 1 . 1 40 40 THR H H 1 7.096 0.009 . 1 . . . . . 36 THR H . 50518 1 182 . 1 . 1 40 40 THR C C 13 175.112 0.022 . 1 . . . . . 36 THR C . 50518 1 183 . 1 . 1 40 40 THR CA C 13 58.479 0.053 . 1 . . . . . 36 THR CA . 50518 1 184 . 1 . 1 40 40 THR CB C 13 66.106 0.096 . 1 . . . . . 36 THR CB . 50518 1 185 . 1 . 1 40 40 THR N N 15 103.240 0.037 . 1 . . . . . 36 THR N . 50518 1 186 . 1 . 1 41 41 GLN H H 1 7.852 0.006 . 1 . . . . . 37 GLN H . 50518 1 187 . 1 . 1 41 41 GLN C C 13 176.079 0.040 . 1 . . . . . 37 GLN C . 50518 1 188 . 1 . 1 41 41 GLN CA C 13 51.653 0.033 . 1 . . . . . 37 GLN CA . 50518 1 189 . 1 . 1 41 41 GLN CB C 13 28.837 0.039 . 1 . . . . . 37 GLN CB . 50518 1 190 . 1 . 1 41 41 GLN N N 15 123.312 0.051 . 1 . . . . . 37 GLN N . 50518 1 191 . 1 . 1 42 42 GLY H H 1 8.463 0.006 . 1 . . . . . 38 GLY H . 50518 1 192 . 1 . 1 42 42 GLY CA C 13 42.527 0.049 . 1 . . . . . 38 GLY CA . 50518 1 193 . 1 . 1 42 42 GLY N N 15 107.724 0.050 . 1 . . . . . 38 GLY N . 50518 1 194 . 1 . 1 43 43 ASN H H 1 7.977 0.009 . 1 . . . . . 39 ASN H . 50518 1 195 . 1 . 1 43 43 ASN C C 13 177.845 0.049 . 1 . . . . . 39 ASN C . 50518 1 196 . 1 . 1 43 43 ASN CA C 13 49.653 0.001 . 1 . . . . . 39 ASN CA . 50518 1 197 . 1 . 1 43 43 ASN CB C 13 36.632 0.030 . 1 . . . . . 39 ASN CB . 50518 1 198 . 1 . 1 43 43 ASN N N 15 116.273 0.083 . 1 . . . . . 39 ASN N . 50518 1 199 . 1 . 1 44 44 PHE H H 1 9.772 0.005 . 1 . . . . . 40 PHE H . 50518 1 200 . 1 . 1 44 44 PHE C C 13 176.211 0.051 . 1 . . . . . 40 PHE C . 50518 1 201 . 1 . 1 44 44 PHE CA C 13 57.246 0.089 . 1 . . . . . 40 PHE CA . 50518 1 202 . 1 . 1 44 44 PHE CB C 13 39.483 0.011 . 1 . . . . . 40 PHE CB . 50518 1 203 . 1 . 1 44 44 PHE N N 15 129.513 0.033 . 1 . . . . . 40 PHE N . 50518 1 204 . 1 . 1 45 45 GLY H H 1 9.292 0.010 . 1 . . . . . 41 GLY H . 50518 1 205 . 1 . 1 45 45 GLY CA C 13 41.946 0.017 . 1 . . . . . 41 GLY CA . 50518 1 206 . 1 . 1 45 45 GLY N N 15 119.861 0.110 . 1 . . . . . 41 GLY N . 50518 1 207 . 1 . 1 46 46 ASP H H 1 10.694 0.005 . 1 . . . . . 42 ASP H . 50518 1 208 . 1 . 1 46 46 ASP C C 13 175.090 0.069 . 1 . . . . . 42 ASP C . 50518 1 209 . 1 . 1 46 46 ASP CA C 13 49.820 0.066 . 1 . . . . . 42 ASP CA . 50518 1 210 . 1 . 1 46 46 ASP CB C 13 36.379 0.025 . 1 . . . . . 42 ASP CB . 50518 1 211 . 1 . 1 46 46 ASP N N 15 132.737 0.037 . 1 . . . . . 42 ASP N . 50518 1 212 . 1 . 1 47 47 GLN H H 1 8.330 0.003 . 1 . . . . . 43 GLN H . 50518 1 213 . 1 . 1 47 47 GLN C C 13 178.191 0.021 . 1 . . . . . 43 GLN C . 50518 1 214 . 1 . 1 47 47 GLN CA C 13 57.374 0.047 . 1 . . . . . 43 GLN CA . 50518 1 215 . 1 . 1 47 47 GLN CB C 13 26.192 0.049 . 1 . . . . . 43 GLN CB . 50518 1 216 . 1 . 1 47 47 GLN N N 15 113.665 0.032 . 1 . . . . . 43 GLN N . 50518 1 217 . 1 . 1 48 48 GLU H H 1 7.575 0.011 . 1 . . . . . 44 GLU H . 50518 1 218 . 1 . 1 48 48 GLU C C 13 177.862 0.063 . 1 . . . . . 44 GLU C . 50518 1 219 . 1 . 1 48 48 GLU CA C 13 56.590 0.000 . 1 . . . . . 44 GLU CA . 50518 1 220 . 1 . 1 48 48 GLU CB C 13 27.597 0.117 . 1 . . . . . 44 GLU CB . 50518 1 221 . 1 . 1 48 48 GLU N N 15 119.533 0.045 . 1 . . . . . 44 GLU N . 50518 1 222 . 1 . 1 49 49 LEU H H 1 8.463 0.006 . 1 . . . . . 45 LEU H . 50518 1 223 . 1 . 1 49 49 LEU C C 13 179.683 0.007 . 1 . . . . . 45 LEU C . 50518 1 224 . 1 . 1 49 49 LEU CA C 13 56.216 0.008 . 1 . . . . . 45 LEU CA . 50518 1 225 . 1 . 1 49 49 LEU CB C 13 38.166 0.038 . 1 . . . . . 45 LEU CB . 50518 1 226 . 1 . 1 49 49 LEU N N 15 121.036 0.027 . 1 . . . . . 45 LEU N . 50518 1 227 . 1 . 1 50 50 ILE H H 1 8.798 0.002 . 1 . . . . . 46 ILE H . 50518 1 228 . 1 . 1 50 50 ILE C C 13 177.570 0.000 . 1 . . . . . 46 ILE C . 50518 1 229 . 1 . 1 50 50 ILE CA C 13 54.039 0.000 . 1 . . . . . 46 ILE CA . 50518 1 230 . 1 . 1 50 50 ILE N N 15 117.149 0.111 . 1 . . . . . 46 ILE N . 50518 1 231 . 1 . 1 51 51 ARG H H 1 7.262 0.010 . 1 . . . . . 47 ARG H . 50518 1 232 . 1 . 1 51 51 ARG C C 13 176.660 0.060 . 1 . . . . . 47 ARG C . 50518 1 233 . 1 . 1 51 51 ARG CA C 13 55.581 0.022 . 1 . . . . . 47 ARG CA . 50518 1 234 . 1 . 1 51 51 ARG CB C 13 28.620 0.056 . 1 . . . . . 47 ARG CB . 50518 1 235 . 1 . 1 51 51 ARG N N 15 115.440 0.067 . 1 . . . . . 47 ARG N . 50518 1 236 . 1 . 1 52 52 GLN H H 1 7.731 0.010 . 1 . . . . . 48 GLN H . 50518 1 237 . 1 . 1 52 52 GLN C C 13 177.017 0.013 . 1 . . . . . 48 GLN C . 50518 1 238 . 1 . 1 52 52 GLN CA C 13 53.493 0.067 . 1 . . . . . 48 GLN CA . 50518 1 239 . 1 . 1 52 52 GLN CB C 13 28.600 0.015 . 1 . . . . . 48 GLN CB . 50518 1 240 . 1 . 1 52 52 GLN N N 15 114.536 0.035 . 1 . . . . . 48 GLN N . 50518 1 241 . 1 . 1 53 53 GLY H H 1 9.339 0.004 . 1 . . . . . 49 GLY H . 50518 1 242 . 1 . 1 53 53 GLY C C 13 174.886 0.050 . 1 . . . . . 49 GLY C . 50518 1 243 . 1 . 1 53 53 GLY CA C 13 43.935 0.035 . 1 . . . . . 49 GLY CA . 50518 1 244 . 1 . 1 53 53 GLY N N 15 110.133 0.039 . 1 . . . . . 49 GLY N . 50518 1 245 . 1 . 1 54 54 THR H H 1 8.379 0.019 . 1 . . . . . 50 THR H . 50518 1 246 . 1 . 1 54 54 THR C C 13 174.314 0.045 . 1 . . . . . 50 THR C . 50518 1 247 . 1 . 1 54 54 THR CA C 13 60.706 0.009 . 1 . . . . . 50 THR CA . 50518 1 248 . 1 . 1 54 54 THR CB C 13 66.470 0.022 . 1 . . . . . 50 THR CB . 50518 1 249 . 1 . 1 54 54 THR N N 15 115.886 0.053 . 1 . . . . . 50 THR N . 50518 1 250 . 1 . 1 55 55 ASP H H 1 8.049 0.006 . 1 . . . . . 51 ASP H . 50518 1 251 . 1 . 1 55 55 ASP C C 13 176.015 0.043 . 1 . . . . . 51 ASP C . 50518 1 252 . 1 . 1 55 55 ASP CA C 13 52.919 0.047 . 1 . . . . . 51 ASP CA . 50518 1 253 . 1 . 1 55 55 ASP CB C 13 38.461 0.004 . 1 . . . . . 51 ASP CB . 50518 1 254 . 1 . 1 55 55 ASP N N 15 119.437 0.030 . 1 . . . . . 51 ASP N . 50518 1 255 . 1 . 1 56 56 TYR H H 1 8.029 0.025 . 1 . . . . . 52 TYR H . 50518 1 256 . 1 . 1 56 56 TYR C C 13 178.630 0.070 . 1 . . . . . 52 TYR C . 50518 1 257 . 1 . 1 56 56 TYR CA C 13 54.171 0.010 . 1 . . . . . 52 TYR CA . 50518 1 258 . 1 . 1 56 56 TYR CB C 13 38.189 0.030 . 1 . . . . . 52 TYR CB . 50518 1 259 . 1 . 1 56 56 TYR N N 15 123.631 0.072 . 1 . . . . . 52 TYR N . 50518 1 260 . 1 . 1 57 57 LYS H H 1 9.027 0.007 . 1 . . . . . 53 LYS H . 50518 1 261 . 1 . 1 57 57 LYS C C 13 176.222 0.000 . 1 . . . . . 53 LYS C . 50518 1 262 . 1 . 1 57 57 LYS CA C 13 56.616 0.000 . 1 . . . . . 53 LYS CA . 50518 1 263 . 1 . 1 57 57 LYS CB C 13 29.115 0.000 . 1 . . . . . 53 LYS CB . 50518 1 264 . 1 . 1 57 57 LYS N N 15 130.922 0.066 . 1 . . . . . 53 LYS N . 50518 1 265 . 1 . 1 58 58 HIS CA C 13 50.766 0.000 . 1 . . . . . 54 HIS CA . 50518 1 266 . 1 . 1 58 58 HIS CB C 13 25.107 0.000 . 1 . . . . . 54 HIS CB . 50518 1 267 . 1 . 1 59 59 TRP H H 1 8.211 0.021 . 1 . . . . . 55 TRP H . 50518 1 268 . 1 . 1 59 59 TRP CA C 13 58.746 0.000 . 1 . . . . . 55 TRP CA . 50518 1 269 . 1 . 1 59 59 TRP CB C 13 27.247 0.000 . 1 . . . . . 55 TRP CB . 50518 1 270 . 1 . 1 59 59 TRP N N 15 121.883 0.066 . 1 . . . . . 55 TRP N . 50518 1 271 . 1 . 1 60 60 PRO C C 13 178.584 0.024 . 1 . . . . . 56 PRO C . 50518 1 272 . 1 . 1 60 60 PRO CA C 13 63.870 0.000 . 1 . . . . . 56 PRO CA . 50518 1 273 . 1 . 1 60 60 PRO CB C 13 28.121 0.000 . 1 . . . . . 56 PRO CB . 50518 1 274 . 1 . 1 61 61 GLN H H 1 7.218 0.013 . 1 . . . . . 57 GLN H . 50518 1 275 . 1 . 1 61 61 GLN C C 13 177.076 0.060 . 1 . . . . . 57 GLN C . 50518 1 276 . 1 . 1 61 61 GLN CA C 13 55.954 0.003 . 1 . . . . . 57 GLN CA . 50518 1 277 . 1 . 1 61 61 GLN CB C 13 26.192 0.119 . 1 . . . . . 57 GLN CB . 50518 1 278 . 1 . 1 61 61 GLN N N 15 114.289 0.068 . 1 . . . . . 57 GLN N . 50518 1 279 . 1 . 1 62 62 ILE H H 1 7.250 0.006 . 1 . . . . . 58 ILE H . 50518 1 280 . 1 . 1 62 62 ILE C C 13 176.609 0.056 . 1 . . . . . 58 ILE C . 50518 1 281 . 1 . 1 62 62 ILE CA C 13 61.186 0.039 . 1 . . . . . 58 ILE CA . 50518 1 282 . 1 . 1 62 62 ILE CB C 13 35.469 0.052 . 1 . . . . . 58 ILE CB . 50518 1 283 . 1 . 1 62 62 ILE N N 15 120.032 0.029 . 1 . . . . . 58 ILE N . 50518 1 284 . 1 . 1 63 63 ALA H H 1 7.919 0.004 . 1 . . . . . 59 ALA H . 50518 1 285 . 1 . 1 63 63 ALA C C 13 178.909 0.082 . 1 . . . . . 59 ALA C . 50518 1 286 . 1 . 1 63 63 ALA CA C 13 51.846 0.021 . 1 . . . . . 59 ALA CA . 50518 1 287 . 1 . 1 63 63 ALA CB C 13 14.314 0.012 . 1 . . . . . 59 ALA CB . 50518 1 288 . 1 . 1 63 63 ALA N N 15 119.039 0.067 . 1 . . . . . 59 ALA N . 50518 1 289 . 1 . 1 64 64 GLN H H 1 6.725 0.008 . 1 . . . . . 60 GLN H . 50518 1 290 . 1 . 1 64 64 GLN C C 13 175.650 0.075 . 1 . . . . . 60 GLN C . 50518 1 291 . 1 . 1 64 64 GLN CA C 13 54.769 0.083 . 1 . . . . . 60 GLN CA . 50518 1 292 . 1 . 1 64 64 GLN CB C 13 25.256 0.096 . 1 . . . . . 60 GLN CB . 50518 1 293 . 1 . 1 64 64 GLN N N 15 116.063 0.039 . 1 . . . . . 60 GLN N . 50518 1 294 . 1 . 1 65 65 PHE H H 1 7.825 0.029 . 1 . . . . . 61 PHE H . 50518 1 295 . 1 . 1 65 65 PHE C C 13 173.229 0.065 . 1 . . . . . 61 PHE C . 50518 1 296 . 1 . 1 65 65 PHE CA C 13 56.381 0.019 . 1 . . . . . 61 PHE CA . 50518 1 297 . 1 . 1 65 65 PHE CB C 13 37.536 0.043 . 1 . . . . . 61 PHE CB . 50518 1 298 . 1 . 1 65 65 PHE N N 15 117.936 0.201 . 1 . . . . . 61 PHE N . 50518 1 299 . 1 . 1 66 66 ALA H H 1 7.281 0.006 . 1 . . . . . 62 ALA H . 50518 1 300 . 1 . 1 66 66 ALA C C 13 175.992 0.000 . 1 . . . . . 62 ALA C . 50518 1 301 . 1 . 1 66 66 ALA CA C 13 46.122 0.000 . 1 . . . . . 62 ALA CA . 50518 1 302 . 1 . 1 66 66 ALA CB C 13 15.199 0.000 . 1 . . . . . 62 ALA CB . 50518 1 303 . 1 . 1 66 66 ALA N N 15 118.985 0.026 . 1 . . . . . 62 ALA N . 50518 1 304 . 1 . 1 67 67 PRO C C 13 178.704 0.081 . 1 . . . . . 63 PRO C . 50518 1 305 . 1 . 1 67 67 PRO CA C 13 58.506 0.000 . 1 . . . . . 63 PRO CA . 50518 1 306 . 1 . 1 67 67 PRO CB C 13 29.182 0.000 . 1 . . . . . 63 PRO CB . 50518 1 307 . 1 . 1 68 68 SER H H 1 8.833 0.003 . 1 . . . . . 64 SER H . 50518 1 308 . 1 . 1 68 68 SER C C 13 173.727 0.091 . 1 . . . . . 64 SER C . 50518 1 309 . 1 . 1 68 68 SER CA C 13 54.370 0.011 . 1 . . . . . 64 SER CA . 50518 1 310 . 1 . 1 68 68 SER CB C 13 62.615 0.037 . 1 . . . . . 64 SER CB . 50518 1 311 . 1 . 1 68 68 SER N N 15 119.014 0.039 . 1 . . . . . 64 SER N . 50518 1 312 . 1 . 1 69 69 ALA H H 1 9.186 0.017 . 1 . . . . . 65 ALA H . 50518 1 313 . 1 . 1 69 69 ALA C C 13 180.098 0.065 . 1 . . . . . 65 ALA C . 50518 1 314 . 1 . 1 69 69 ALA CA C 13 53.785 0.021 . 1 . . . . . 65 ALA CA . 50518 1 315 . 1 . 1 69 69 ALA CB C 13 16.050 0.053 . 1 . . . . . 65 ALA CB . 50518 1 316 . 1 . 1 69 69 ALA N N 15 126.508 0.055 . 1 . . . . . 65 ALA N . 50518 1 317 . 1 . 1 70 70 SER H H 1 8.798 0.005 . 1 . . . . . 66 SER H . 50518 1 318 . 1 . 1 70 70 SER CA C 13 58.347 0.000 . 1 . . . . . 66 SER CA . 50518 1 319 . 1 . 1 70 70 SER CB C 13 62.431 0.056 . 1 . . . . . 66 SER CB . 50518 1 320 . 1 . 1 70 70 SER N N 15 110.146 0.096 . 1 . . . . . 66 SER N . 50518 1 321 . 1 . 1 71 71 ALA H H 1 8.349 0.025 . 1 . . . . . 67 ALA H . 50518 1 322 . 1 . 1 71 71 ALA C C 13 179.684 0.012 . 1 . . . . . 67 ALA C . 50518 1 323 . 1 . 1 71 71 ALA CA C 13 52.012 0.027 . 1 . . . . . 67 ALA CA . 50518 1 324 . 1 . 1 71 71 ALA CB C 13 16.715 0.023 . 1 . . . . . 67 ALA CB . 50518 1 325 . 1 . 1 71 71 ALA N N 15 123.237 0.042 . 1 . . . . . 67 ALA N . 50518 1 326 . 1 . 1 72 72 PHE H H 1 9.624 0.007 . 1 . . . . . 68 PHE H . 50518 1 327 . 1 . 1 72 72 PHE C C 13 178.661 0.036 . 1 . . . . . 68 PHE C . 50518 1 328 . 1 . 1 72 72 PHE CA C 13 60.048 0.057 . 1 . . . . . 68 PHE CA . 50518 1 329 . 1 . 1 72 72 PHE CB C 13 36.165 0.086 . 1 . . . . . 68 PHE CB . 50518 1 330 . 1 . 1 72 72 PHE N N 15 122.808 0.040 . 1 . . . . . 68 PHE N . 50518 1 331 . 1 . 1 73 73 PHE H H 1 7.526 0.005 . 1 . . . . . 69 PHE H . 50518 1 332 . 1 . 1 73 73 PHE C C 13 177.642 0.050 . 1 . . . . . 69 PHE C . 50518 1 333 . 1 . 1 73 73 PHE CA C 13 59.432 0.075 . 1 . . . . . 69 PHE CA . 50518 1 334 . 1 . 1 73 73 PHE CB C 13 36.893 0.125 . 1 . . . . . 69 PHE CB . 50518 1 335 . 1 . 1 73 73 PHE N N 15 113.362 0.034 . 1 . . . . . 69 PHE N . 50518 1 336 . 1 . 1 74 74 GLY H H 1 8.376 0.007 . 1 . . . . . 70 GLY H . 50518 1 337 . 1 . 1 74 74 GLY CA C 13 43.423 0.040 . 1 . . . . . 70 GLY CA . 50518 1 338 . 1 . 1 74 74 GLY N N 15 113.841 0.049 . 1 . . . . . 70 GLY N . 50518 1 339 . 1 . 1 75 75 MET H H 1 8.937 0.005 . 1 . . . . . 71 MET H . 50518 1 340 . 1 . 1 75 75 MET C C 13 177.109 0.000 . 1 . . . . . 71 MET C . 50518 1 341 . 1 . 1 75 75 MET CA C 13 54.106 0.000 . 1 . . . . . 71 MET CA . 50518 1 342 . 1 . 1 75 75 MET CB C 13 32.563 0.000 . 1 . . . . . 71 MET CB . 50518 1 343 . 1 . 1 75 75 MET N N 15 118.256 0.017 . 1 . . . . . 71 MET N . 50518 1 344 . 1 . 1 76 76 SER H H 1 6.220 0.012 . 1 . . . . . 72 SER H . 50518 1 345 . 1 . 1 76 76 SER C C 13 172.546 0.000 . 1 . . . . . 72 SER C . 50518 1 346 . 1 . 1 76 76 SER CA C 13 56.139 0.000 . 1 . . . . . 72 SER CA . 50518 1 347 . 1 . 1 76 76 SER CB C 13 60.949 0.000 . 1 . . . . . 72 SER CB . 50518 1 348 . 1 . 1 76 76 SER N N 15 109.229 0.064 . 1 . . . . . 72 SER N . 50518 1 349 . 1 . 1 77 77 ARG H H 1 9.486 0.008 . 1 . . . . . 73 ARG H . 50518 1 350 . 1 . 1 77 77 ARG C C 13 176.276 0.038 . 1 . . . . . 73 ARG C . 50518 1 351 . 1 . 1 77 77 ARG CA C 13 53.222 0.035 . 1 . . . . . 73 ARG CA . 50518 1 352 . 1 . 1 77 77 ARG CB C 13 25.068 0.000 . 1 . . . . . 73 ARG CB . 50518 1 353 . 1 . 1 77 77 ARG N N 15 122.979 0.062 . 1 . . . . . 73 ARG N . 50518 1 354 . 1 . 1 78 78 ILE H H 1 9.946 0.004 . 1 . . . . . 74 ILE H . 50518 1 355 . 1 . 1 78 78 ILE C C 13 175.623 0.041 . 1 . . . . . 74 ILE C . 50518 1 356 . 1 . 1 78 78 ILE CA C 13 54.437 0.062 . 1 . . . . . 74 ILE CA . 50518 1 357 . 1 . 1 78 78 ILE CB C 13 36.078 0.000 . 1 . . . . . 74 ILE CB . 50518 1 358 . 1 . 1 78 78 ILE N N 15 130.879 0.033 . 1 . . . . . 74 ILE N . 50518 1 359 . 1 . 1 79 79 GLY H H 1 8.708 0.010 . 1 . . . . . 75 GLY H . 50518 1 360 . 1 . 1 79 79 GLY C C 13 171.501 0.064 . 1 . . . . . 75 GLY C . 50518 1 361 . 1 . 1 79 79 GLY CA C 13 41.706 0.030 . 1 . . . . . 75 GLY CA . 50518 1 362 . 1 . 1 79 79 GLY N N 15 116.673 0.109 . 1 . . . . . 75 GLY N . 50518 1 363 . 1 . 1 80 80 MET H H 1 8.431 0.003 . 1 . . . . . 76 MET H . 50518 1 364 . 1 . 1 80 80 MET C C 13 175.454 0.063 . 1 . . . . . 76 MET C . 50518 1 365 . 1 . 1 80 80 MET CA C 13 51.868 0.016 . 1 . . . . . 76 MET CA . 50518 1 366 . 1 . 1 80 80 MET CB C 13 33.794 0.000 . 1 . . . . . 76 MET CB . 50518 1 367 . 1 . 1 80 80 MET N N 15 118.837 0.027 . 1 . . . . . 76 MET N . 50518 1 368 . 1 . 1 81 81 GLU H H 1 9.483 0.003 . 1 . . . . . 77 GLU H . 50518 1 369 . 1 . 1 81 81 GLU C C 13 174.269 0.061 . 1 . . . . . 77 GLU C . 50518 1 370 . 1 . 1 81 81 GLU CA C 13 52.206 0.004 . 1 . . . . . 77 GLU CA . 50518 1 371 . 1 . 1 81 81 GLU CB C 13 30.404 0.079 . 1 . . . . . 77 GLU CB . 50518 1 372 . 1 . 1 81 81 GLU N N 15 126.299 0.031 . 1 . . . . . 77 GLU N . 50518 1 373 . 1 . 1 82 82 VAL H H 1 8.764 0.004 . 1 . . . . . 78 VAL H . 50518 1 374 . 1 . 1 82 82 VAL C C 13 175.972 0.080 . 1 . . . . . 78 VAL C . 50518 1 375 . 1 . 1 82 82 VAL CA C 13 59.689 0.016 . 1 . . . . . 78 VAL CA . 50518 1 376 . 1 . 1 82 82 VAL CB C 13 30.188 0.038 . 1 . . . . . 78 VAL CB . 50518 1 377 . 1 . 1 82 82 VAL N N 15 126.424 0.043 . 1 . . . . . 78 VAL N . 50518 1 378 . 1 . 1 83 83 THR H H 1 9.225 0.009 . 1 . . . . . 79 THR H . 50518 1 379 . 1 . 1 83 83 THR C C 13 174.303 0.000 . 1 . . . . . 79 THR C . 50518 1 380 . 1 . 1 83 83 THR CA C 13 56.376 0.000 . 1 . . . . . 79 THR CA . 50518 1 381 . 1 . 1 83 83 THR CB C 13 66.973 0.000 . 1 . . . . . 79 THR CB . 50518 1 382 . 1 . 1 83 83 THR N N 15 121.395 0.054 . 1 . . . . . 79 THR N . 50518 1 383 . 1 . 1 84 84 PRO C C 13 177.348 0.000 . 1 . . . . . 80 PRO C . 50518 1 384 . 1 . 1 84 84 PRO CA C 13 62.585 0.000 . 1 . . . . . 80 PRO CA . 50518 1 385 . 1 . 1 84 84 PRO CB C 13 29.235 0.000 . 1 . . . . . 80 PRO CB . 50518 1 386 . 1 . 1 85 85 SER H H 1 8.094 0.005 . 1 . . . . . 81 SER H . 50518 1 387 . 1 . 1 85 85 SER C C 13 174.235 0.094 . 1 . . . . . 81 SER C . 50518 1 388 . 1 . 1 85 85 SER CA C 13 55.198 0.092 . 1 . . . . . 81 SER CA . 50518 1 389 . 1 . 1 85 85 SER CB C 13 61.419 0.039 . 1 . . . . . 81 SER CB . 50518 1 390 . 1 . 1 85 85 SER N N 15 109.446 0.031 . 1 . . . . . 81 SER N . 50518 1 391 . 1 . 1 86 86 GLY H H 1 7.923 0.004 . 1 . . . . . 82 GLY H . 50518 1 392 . 1 . 1 86 86 GLY C C 13 171.317 0.052 . 1 . . . . . 82 GLY C . 50518 1 393 . 1 . 1 86 86 GLY CA C 13 42.652 0.000 . 1 . . . . . 82 GLY CA . 50518 1 394 . 1 . 1 86 86 GLY N N 15 111.149 0.045 . 1 . . . . . 82 GLY N . 50518 1 395 . 1 . 1 87 87 THR H H 1 9.015 0.004 . 1 . . . . . 83 THR H . 50518 1 396 . 1 . 1 87 87 THR C C 13 172.627 0.060 . 1 . . . . . 83 THR C . 50518 1 397 . 1 . 1 87 87 THR CA C 13 60.556 0.009 . 1 . . . . . 83 THR CA . 50518 1 398 . 1 . 1 87 87 THR CB C 13 67.802 0.041 . 1 . . . . . 83 THR CB . 50518 1 399 . 1 . 1 87 87 THR N N 15 119.655 0.039 . 1 . . . . . 83 THR N . 50518 1 400 . 1 . 1 88 88 TRP H H 1 9.427 0.004 . 1 . . . . . 84 TRP H . 50518 1 401 . 1 . 1 88 88 TRP C C 13 174.434 0.018 . 1 . . . . . 84 TRP C . 50518 1 402 . 1 . 1 88 88 TRP CA C 13 53.044 0.030 . 1 . . . . . 84 TRP CA . 50518 1 403 . 1 . 1 88 88 TRP CB C 13 29.560 0.099 . 1 . . . . . 84 TRP CB . 50518 1 404 . 1 . 1 88 88 TRP N N 15 126.296 0.044 . 1 . . . . . 84 TRP N . 50518 1 405 . 1 . 1 89 89 LEU H H 1 9.530 0.016 . 1 . . . . . 85 LEU H . 50518 1 406 . 1 . 1 89 89 LEU C C 13 176.840 0.064 . 1 . . . . . 85 LEU C . 50518 1 407 . 1 . 1 89 89 LEU CA C 13 51.349 0.000 . 1 . . . . . 85 LEU CA . 50518 1 408 . 1 . 1 89 89 LEU CB C 13 41.763 0.013 . 1 . . . . . 85 LEU CB . 50518 1 409 . 1 . 1 89 89 LEU N N 15 126.427 0.030 . 1 . . . . . 85 LEU N . 50518 1 410 . 1 . 1 90 90 THR H H 1 9.288 0.007 . 1 . . . . . 86 THR H . 50518 1 411 . 1 . 1 90 90 THR C C 13 173.504 0.095 . 1 . . . . . 86 THR C . 50518 1 412 . 1 . 1 90 90 THR CA C 13 57.809 0.000 . 1 . . . . . 86 THR CA . 50518 1 413 . 1 . 1 90 90 THR CB C 13 67.536 0.028 . 1 . . . . . 86 THR CB . 50518 1 414 . 1 . 1 90 90 THR N N 15 120.525 0.033 . 1 . . . . . 86 THR N . 50518 1 415 . 1 . 1 91 91 TYR H H 1 8.172 0.021 . 1 . . . . . 87 TYR H . 50518 1 416 . 1 . 1 91 91 TYR C C 13 173.550 0.057 . 1 . . . . . 87 TYR C . 50518 1 417 . 1 . 1 91 91 TYR CA C 13 52.564 0.042 . 1 . . . . . 87 TYR CA . 50518 1 418 . 1 . 1 91 91 TYR CB C 13 39.561 0.022 . 1 . . . . . 87 TYR CB . 50518 1 419 . 1 . 1 91 91 TYR N N 15 116.038 0.129 . 1 . . . . . 87 TYR N . 50518 1 420 . 1 . 1 92 92 THR H H 1 8.162 0.014 . 1 . . . . . 88 THR H . 50518 1 421 . 1 . 1 92 92 THR C C 13 171.871 0.098 . 1 . . . . . 88 THR C . 50518 1 422 . 1 . 1 92 92 THR CA C 13 57.538 0.017 . 1 . . . . . 88 THR CA . 50518 1 423 . 1 . 1 92 92 THR CB C 13 68.997 0.029 . 1 . . . . . 88 THR CB . 50518 1 424 . 1 . 1 92 92 THR N N 15 114.304 0.049 . 1 . . . . . 88 THR N . 50518 1 425 . 1 . 1 93 93 GLY H H 1 7.878 0.011 . 1 . . . . . 89 GLY H . 50518 1 426 . 1 . 1 93 93 GLY C C 13 171.306 0.034 . 1 . . . . . 89 GLY C . 50518 1 427 . 1 . 1 93 93 GLY CA C 13 42.939 0.000 . 1 . . . . . 89 GLY CA . 50518 1 428 . 1 . 1 93 93 GLY N N 15 111.843 0.037 . 1 . . . . . 89 GLY N . 50518 1 429 . 1 . 1 94 94 ALA H H 1 8.335 0.005 . 1 . . . . . 90 ALA H . 50518 1 430 . 1 . 1 94 94 ALA C C 13 175.542 0.066 . 1 . . . . . 90 ALA C . 50518 1 431 . 1 . 1 94 94 ALA CA C 13 49.023 0.009 . 1 . . . . . 90 ALA CA . 50518 1 432 . 1 . 1 94 94 ALA CB C 13 20.068 0.014 . 1 . . . . . 90 ALA CB . 50518 1 433 . 1 . 1 94 94 ALA N N 15 122.075 0.047 . 1 . . . . . 90 ALA N . 50518 1 434 . 1 . 1 95 95 ILE H H 1 9.850 0.003 . 1 . . . . . 91 ILE H . 50518 1 435 . 1 . 1 95 95 ILE C C 13 174.309 0.071 . 1 . . . . . 91 ILE C . 50518 1 436 . 1 . 1 95 95 ILE CA C 13 57.818 0.002 . 1 . . . . . 91 ILE CA . 50518 1 437 . 1 . 1 95 95 ILE CB C 13 39.616 0.010 . 1 . . . . . 91 ILE CB . 50518 1 438 . 1 . 1 95 95 ILE N N 15 124.005 0.043 . 1 . . . . . 91 ILE N . 50518 1 439 . 1 . 1 96 96 LYS H H 1 8.902 0.004 . 1 . . . . . 92 LYS H . 50518 1 440 . 1 . 1 96 96 LYS C C 13 177.081 0.072 . 1 . . . . . 92 LYS C . 50518 1 441 . 1 . 1 96 96 LYS CA C 13 54.421 0.006 . 1 . . . . . 92 LYS CA . 50518 1 442 . 1 . 1 96 96 LYS CB C 13 30.346 0.059 . 1 . . . . . 92 LYS CB . 50518 1 443 . 1 . 1 96 96 LYS N N 15 131.697 0.054 . 1 . . . . . 92 LYS N . 50518 1 444 . 1 . 1 97 97 LEU H H 1 8.706 0.003 . 1 . . . . . 93 LEU H . 50518 1 445 . 1 . 1 97 97 LEU C C 13 176.174 0.034 . 1 . . . . . 93 LEU C . 50518 1 446 . 1 . 1 97 97 LEU CA C 13 53.722 0.072 . 1 . . . . . 93 LEU CA . 50518 1 447 . 1 . 1 97 97 LEU CB C 13 39.647 0.005 . 1 . . . . . 93 LEU CB . 50518 1 448 . 1 . 1 97 97 LEU N N 15 131.031 0.062 . 1 . . . . . 93 LEU N . 50518 1 449 . 1 . 1 98 98 ASP H H 1 9.107 0.016 . 1 . . . . . 94 ASP H . 50518 1 450 . 1 . 1 98 98 ASP C C 13 176.206 0.066 . 1 . . . . . 94 ASP C . 50518 1 451 . 1 . 1 98 98 ASP CA C 13 50.666 0.022 . 1 . . . . . 94 ASP CA . 50518 1 452 . 1 . 1 98 98 ASP CB C 13 38.223 0.023 . 1 . . . . . 94 ASP CB . 50518 1 453 . 1 . 1 98 98 ASP N N 15 122.194 0.031 . 1 . . . . . 94 ASP N . 50518 1 454 . 1 . 1 99 99 ASP H H 1 7.820 0.010 . 1 . . . . . 95 ASP H . 50518 1 455 . 1 . 1 99 99 ASP C C 13 176.295 0.085 . 1 . . . . . 95 ASP C . 50518 1 456 . 1 . 1 99 99 ASP CA C 13 51.584 0.036 . 1 . . . . . 95 ASP CA . 50518 1 457 . 1 . 1 99 99 ASP CB C 13 36.733 0.051 . 1 . . . . . 95 ASP CB . 50518 1 458 . 1 . 1 99 99 ASP N N 15 124.584 0.051 . 1 . . . . . 95 ASP N . 50518 1 459 . 1 . 1 100 100 LYS H H 1 8.104 0.020 . 1 . . . . . 96 LYS H . 50518 1 460 . 1 . 1 100 100 LYS C C 13 177.220 0.056 . 1 . . . . . 96 LYS C . 50518 1 461 . 1 . 1 100 100 LYS CA C 13 52.682 0.023 . 1 . . . . . 96 LYS CA . 50518 1 462 . 1 . 1 100 100 LYS CB C 13 28.991 0.053 . 1 . . . . . 96 LYS CB . 50518 1 463 . 1 . 1 100 100 LYS N N 15 118.026 0.226 . 1 . . . . . 96 LYS N . 50518 1 464 . 1 . 1 101 101 ASP H H 1 7.445 0.004 . 1 . . . . . 97 ASP H . 50518 1 465 . 1 . 1 101 101 ASP C C 13 176.805 0.000 . 1 . . . . . 97 ASP C . 50518 1 466 . 1 . 1 101 101 ASP CA C 13 49.676 0.000 . 1 . . . . . 97 ASP CA . 50518 1 467 . 1 . 1 101 101 ASP CB C 13 40.262 0.000 . 1 . . . . . 97 ASP CB . 50518 1 468 . 1 . 1 101 101 ASP N N 15 125.011 0.041 . 1 . . . . . 97 ASP N . 50518 1 469 . 1 . 1 102 102 PRO C C 13 177.749 0.000 . 1 . . . . . 98 PRO C . 50518 1 470 . 1 . 1 102 102 PRO CA C 13 62.460 0.000 . 1 . . . . . 98 PRO CA . 50518 1 471 . 1 . 1 102 102 PRO CB C 13 29.553 0.000 . 1 . . . . . 98 PRO CB . 50518 1 472 . 1 . 1 103 103 ASN H H 1 9.436 0.003 . 1 . . . . . 99 ASN H . 50518 1 473 . 1 . 1 103 103 ASN C C 13 174.944 0.010 . 1 . . . . . 99 ASN C . 50518 1 474 . 1 . 1 103 103 ASN CA C 13 50.575 0.029 . 1 . . . . . 99 ASN CA . 50518 1 475 . 1 . 1 103 103 ASN CB C 13 36.518 0.000 . 1 . . . . . 99 ASN CB . 50518 1 476 . 1 . 1 103 103 ASN N N 15 116.724 0.164 . 1 . . . . . 99 ASN N . 50518 1 477 . 1 . 1 104 104 PHE H H 1 8.247 0.007 . 1 . . . . . 100 PHE H . 50518 1 478 . 1 . 1 104 104 PHE C C 13 176.201 0.069 . 1 . . . . . 100 PHE C . 50518 1 479 . 1 . 1 104 104 PHE CA C 13 58.640 0.007 . 1 . . . . . 100 PHE CA . 50518 1 480 . 1 . 1 104 104 PHE CB C 13 36.761 0.000 . 1 . . . . . 100 PHE CB . 50518 1 481 . 1 . 1 104 104 PHE N N 15 123.232 0.064 . 1 . . . . . 100 PHE N . 50518 1 482 . 1 . 1 105 105 LYS H H 1 8.592 0.003 . 1 . . . . . 101 LYS H . 50518 1 483 . 1 . 1 105 105 LYS C C 13 178.990 0.013 . 1 . . . . . 101 LYS C . 50518 1 484 . 1 . 1 105 105 LYS CA C 13 57.200 0.022 . 1 . . . . . 101 LYS CA . 50518 1 485 . 1 . 1 105 105 LYS CB C 13 28.761 0.010 . 1 . . . . . 101 LYS CB . 50518 1 486 . 1 . 1 105 105 LYS N N 15 117.058 0.251 . 1 . . . . . 101 LYS N . 50518 1 487 . 1 . 1 106 106 ASP H H 1 7.504 0.005 . 1 . . . . . 102 ASP H . 50518 1 488 . 1 . 1 106 106 ASP C C 13 179.381 0.084 . 1 . . . . . 102 ASP C . 50518 1 489 . 1 . 1 106 106 ASP CA C 13 54.294 0.023 . 1 . . . . . 102 ASP CA . 50518 1 490 . 1 . 1 106 106 ASP CB C 13 38.125 0.029 . 1 . . . . . 102 ASP CB . 50518 1 491 . 1 . 1 106 106 ASP N N 15 117.974 0.070 . 1 . . . . . 102 ASP N . 50518 1 492 . 1 . 1 107 107 GLN H H 1 8.297 0.041 . 1 . . . . . 103 GLN H . 50518 1 493 . 1 . 1 107 107 GLN C C 13 177.704 0.042 . 1 . . . . . 103 GLN C . 50518 1 494 . 1 . 1 107 107 GLN CA C 13 56.590 0.090 . 1 . . . . . 103 GLN CA . 50518 1 495 . 1 . 1 107 107 GLN CB C 13 24.613 0.007 . 1 . . . . . 103 GLN CB . 50518 1 496 . 1 . 1 107 107 GLN N N 15 122.965 0.257 . 1 . . . . . 103 GLN N . 50518 1 497 . 1 . 1 108 108 VAL H H 1 7.787 0.012 . 1 . . . . . 104 VAL H . 50518 1 498 . 1 . 1 108 108 VAL C C 13 177.962 0.066 . 1 . . . . . 104 VAL C . 50518 1 499 . 1 . 1 108 108 VAL CA C 13 64.685 0.076 . 1 . . . . . 104 VAL CA . 50518 1 500 . 1 . 1 108 108 VAL CB C 13 29.140 0.038 . 1 . . . . . 104 VAL CB . 50518 1 501 . 1 . 1 108 108 VAL N N 15 119.136 0.031 . 1 . . . . . 104 VAL N . 50518 1 502 . 1 . 1 109 109 ILE H H 1 7.519 0.012 . 1 . . . . . 105 ILE H . 50518 1 503 . 1 . 1 109 109 ILE C C 13 178.683 0.026 . 1 . . . . . 105 ILE C . 50518 1 504 . 1 . 1 109 109 ILE CA C 13 62.540 0.060 . 1 . . . . . 105 ILE CA . 50518 1 505 . 1 . 1 109 109 ILE CB C 13 35.755 0.019 . 1 . . . . . 105 ILE CB . 50518 1 506 . 1 . 1 109 109 ILE N N 15 119.433 0.042 . 1 . . . . . 105 ILE N . 50518 1 507 . 1 . 1 110 110 LEU H H 1 7.832 0.005 . 1 . . . . . 106 LEU H . 50518 1 508 . 1 . 1 110 110 LEU C C 13 178.376 0.015 . 1 . . . . . 106 LEU C . 50518 1 509 . 1 . 1 110 110 LEU CA C 13 55.398 0.039 . 1 . . . . . 106 LEU CA . 50518 1 510 . 1 . 1 110 110 LEU CB C 13 39.018 0.000 . 1 . . . . . 106 LEU CB . 50518 1 511 . 1 . 1 110 110 LEU N N 15 121.114 0.037 . 1 . . . . . 106 LEU N . 50518 1 512 . 1 . 1 111 111 LEU H H 1 8.405 0.003 . 1 . . . . . 107 LEU H . 50518 1 513 . 1 . 1 111 111 LEU C C 13 179.501 0.011 . 1 . . . . . 107 LEU C . 50518 1 514 . 1 . 1 111 111 LEU CA C 13 55.970 0.000 . 1 . . . . . 107 LEU CA . 50518 1 515 . 1 . 1 111 111 LEU CB C 13 39.299 0.035 . 1 . . . . . 107 LEU CB . 50518 1 516 . 1 . 1 111 111 LEU N N 15 117.650 0.058 . 1 . . . . . 107 LEU N . 50518 1 517 . 1 . 1 112 112 ASN H H 1 8.337 0.006 . 1 . . . . . 108 ASN H . 50518 1 518 . 1 . 1 112 112 ASN C C 13 177.427 0.017 . 1 . . . . . 108 ASN C . 50518 1 519 . 1 . 1 112 112 ASN CA C 13 53.287 0.069 . 1 . . . . . 108 ASN CA . 50518 1 520 . 1 . 1 112 112 ASN CB C 13 35.894 0.043 . 1 . . . . . 108 ASN CB . 50518 1 521 . 1 . 1 112 112 ASN N N 15 115.916 0.086 . 1 . . . . . 108 ASN N . 50518 1 522 . 1 . 1 113 113 LYS H H 1 7.682 0.000 . 1 . . . . . 109 LYS H . 50518 1 523 . 1 . 1 113 113 LYS C C 13 176.743 0.028 . 1 . . . . . 109 LYS C . 50518 1 524 . 1 . 1 113 113 LYS CA C 13 55.742 0.064 . 1 . . . . . 109 LYS CA . 50518 1 525 . 1 . 1 113 113 LYS CB C 13 29.490 0.061 . 1 . . . . . 109 LYS CB . 50518 1 526 . 1 . 1 113 113 LYS N N 15 119.474 0.032 . 1 . . . . . 109 LYS N . 50518 1 527 . 1 . 1 114 114 HIS H H 1 6.825 0.009 . 1 . . . . . 110 HIS H . 50518 1 528 . 1 . 1 114 114 HIS C C 13 178.680 0.000 . 1 . . . . . 110 HIS C . 50518 1 529 . 1 . 1 114 114 HIS CA C 13 54.850 0.000 . 1 . . . . . 110 HIS CA . 50518 1 530 . 1 . 1 114 114 HIS CB C 13 30.046 0.000 . 1 . . . . . 110 HIS CB . 50518 1 531 . 1 . 1 114 114 HIS N N 15 113.776 0.027 . 1 . . . . . 110 HIS N . 50518 1 532 . 1 . 1 115 115 ILE H H 1 7.749 0.005 . 1 . . . . . 111 ILE H . 50518 1 533 . 1 . 1 115 115 ILE C C 13 175.018 0.067 . 1 . . . . . 111 ILE C . 50518 1 534 . 1 . 1 115 115 ILE CA C 13 62.513 0.068 . 1 . . . . . 111 ILE CA . 50518 1 535 . 1 . 1 115 115 ILE CB C 13 35.949 0.013 . 1 . . . . . 111 ILE CB . 50518 1 536 . 1 . 1 115 115 ILE N N 15 126.281 0.034 . 1 . . . . . 111 ILE N . 50518 1 537 . 1 . 1 116 116 ASP H H 1 8.216 0.015 . 1 . . . . . 112 ASP H . 50518 1 538 . 1 . 1 116 116 ASP C C 13 175.911 0.052 . 1 . . . . . 112 ASP C . 50518 1 539 . 1 . 1 116 116 ASP CA C 13 54.186 0.000 . 1 . . . . . 112 ASP CA . 50518 1 540 . 1 . 1 116 116 ASP CB C 13 35.602 0.034 . 1 . . . . . 112 ASP CB . 50518 1 541 . 1 . 1 116 116 ASP N N 15 123.507 0.167 . 1 . . . . . 112 ASP N . 50518 1 542 . 1 . 1 117 117 ALA H H 1 7.220 0.025 . 1 . . . . . 113 ALA H . 50518 1 543 . 1 . 1 117 117 ALA C C 13 179.244 0.000 . 1 . . . . . 113 ALA C . 50518 1 544 . 1 . 1 117 117 ALA CA C 13 52.464 0.000 . 1 . . . . . 113 ALA CA . 50518 1 545 . 1 . 1 117 117 ALA CB C 13 14.699 0.000 . 1 . . . . . 113 ALA CB . 50518 1 546 . 1 . 1 117 117 ALA N N 15 125.018 0.063 . 1 . . . . . 113 ALA N . 50518 1 547 . 1 . 1 118 118 TYR H H 1 8.667 0.004 . 1 . . . . . 114 TYR H . 50518 1 548 . 1 . 1 118 118 TYR C C 13 176.553 0.000 . 1 . . . . . 114 TYR C . 50518 1 549 . 1 . 1 118 118 TYR CA C 13 54.908 0.000 . 1 . . . . . 114 TYR CA . 50518 1 550 . 1 . 1 118 118 TYR CB C 13 33.550 0.000 . 1 . . . . . 114 TYR CB . 50518 1 551 . 1 . 1 118 118 TYR N N 15 115.590 0.051 . 1 . . . . . 114 TYR N . 50518 1 552 . 1 . 1 119 119 LYS H H 1 6.222 0.013 . 1 . . . . . 115 LYS H . 50518 1 553 . 1 . 1 119 119 LYS C C 13 177.662 0.031 . 1 . . . . . 115 LYS C . 50518 1 554 . 1 . 1 119 119 LYS CA C 13 55.929 0.049 . 1 . . . . . 115 LYS CA . 50518 1 555 . 1 . 1 119 119 LYS CB C 13 30.073 0.025 . 1 . . . . . 115 LYS CB . 50518 1 556 . 1 . 1 119 119 LYS N N 15 121.541 0.031 . 1 . . . . . 115 LYS N . 50518 1 557 . 1 . 1 120 120 THR H H 1 7.801 0.009 . 1 . . . . . 116 THR H . 50518 1 558 . 1 . 1 120 120 THR C C 13 174.955 0.000 . 1 . . . . . 116 THR C . 50518 1 559 . 1 . 1 120 120 THR CA C 13 58.251 0.023 . 1 . . . . . 116 THR CA . 50518 1 560 . 1 . 1 120 120 THR CB C 13 67.017 0.041 . 1 . . . . . 116 THR CB . 50518 1 561 . 1 . 1 120 120 THR N N 15 107.279 0.048 . 1 . . . . . 116 THR N . 50518 1 562 . 1 . 1 121 121 PHE H H 1 7.236 0.011 . 1 . . . . . 117 PHE H . 50518 1 563 . 1 . 1 121 121 PHE C C 13 173.767 0.000 . 1 . . . . . 117 PHE C . 50518 1 564 . 1 . 1 121 121 PHE CA C 13 50.647 0.000 . 1 . . . . . 117 PHE CA . 50518 1 565 . 1 . 1 121 121 PHE CB C 13 33.152 0.000 . 1 . . . . . 117 PHE CB . 50518 1 566 . 1 . 1 121 121 PHE N N 15 123.746 0.037 . 1 . . . . . 117 PHE N . 50518 1 stop_ save_