data_28115 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28115 _Entry.Title ; Sequence-specific Backbone Resonance Assignments of Human PrP(23-144) at pH 4.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-16 _Entry.Accession_date 2020-04-16 _Entry.Last_release_date 2020-04-17 _Entry.Original_release_date 2020-04-17 _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 . _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 Daniel Flender . . . . 28115 2 Nadine Roesener . S. . . 28115 3 Lothar Gremer . . . . 28115 4 Henrike Heise . . . . 28115 5 Dieter Willbold . . . . 28115 6 Philipp Neudecker . . . . 28115 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut fuer Physikalische Biologie, Heinrich-Heine-Universitaet Duesseldorf' . 28115 2 . 'IBI-7 (Strukturbiochemie), Forschungszentrum Juelich' . 28115 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28115 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 330 28115 '15N chemical shifts' 127 28115 '1H chemical shifts' 139 28115 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-07-16 . original BMRB . 28115 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28116 'Sequence-specific Backbone Resonance Assignments of Human PrP(23-144) at pH 7.0' 28115 BMRB 4402 'Sequence-specific Resonance Assignments of Human PrP(23-230) at pH 4.5' 28115 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28115 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33667547 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural details of amyloid beta oligomers in complex with human prion protein as revealed by solid-state MAS NMR spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 296 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 100499 _Citation.Page_last 100499 _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 Anna Konig A. S. . . 28115 1 2 Nadine Rosener N. S. . . 28115 1 3 Lothar Gremer L. . . . 28115 1 4 Markus Tusche M. . . . 28115 1 5 Daniel Flender D. . . . 28115 1 6 Elke Reinartz E. . . . 28115 1 7 Wolfgang Hoyer W. . . . 28115 1 8 Philipp Neudecker P. . . . 28115 1 9 Dieter Willbold D. . . . 28115 1 10 Henrike Heise H. . . . 28115 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID "Alzheimer's disease" 28115 1 'amyloid beta' 28115 1 oligomer 28115 1 'prion protein' 28115 1 'solid-state NMR spectroscopy' 28115 1 'solution NMR spectroscopy' 28115 1 'structural biology' 28115 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28115 _Assembly.ID 1 _Assembly.Name huPrP(23-144) _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 12224.5 _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 huPrP(23-144) 1 $huPrP(23-144) A . yes 'intrinsically disordered' no no . . . 28115 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_huPrP(23-144) _Entity.Sf_category entity _Entity.Sf_framecode huPrP(23-144) _Entity.Entry_ID 28115 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name huPrP(23-144) _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 ; GKKRPKPGGWNTGGSRYPGQ GSPGGNRYPPQGGGGWGQPH GGGWGQPHGGGWGQPHGGGW GQPHGGGWGQGGGTHSQWNK PSKPKTNMKHMAGAAAAGAV VGGLGGYMLGSAMSRPIIHF GSD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The 22-residue N-terminal signal peptide is not included. Instead, the sequence has a short N-terminal cloning artifact consisting of a single glycine residue. ; _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'N-terminal fragment 23-144' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12224.5 _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 . yes UNP P04156 . PrP . . . . . . . . . . . . . . 28115 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID prion 28115 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 22 GLY . 28115 1 2 23 LYS . 28115 1 3 24 LYS . 28115 1 4 25 ARG . 28115 1 5 26 PRO . 28115 1 6 27 LYS . 28115 1 7 28 PRO . 28115 1 8 29 GLY . 28115 1 9 30 GLY . 28115 1 10 31 TRP . 28115 1 11 32 ASN . 28115 1 12 33 THR . 28115 1 13 34 GLY . 28115 1 14 35 GLY . 28115 1 15 36 SER . 28115 1 16 37 ARG . 28115 1 17 38 TYR . 28115 1 18 39 PRO . 28115 1 19 40 GLY . 28115 1 20 41 GLN . 28115 1 21 42 GLY . 28115 1 22 43 SER . 28115 1 23 44 PRO . 28115 1 24 45 GLY . 28115 1 25 46 GLY . 28115 1 26 47 ASN . 28115 1 27 48 ARG . 28115 1 28 49 TYR . 28115 1 29 50 PRO . 28115 1 30 51 PRO . 28115 1 31 52 GLN . 28115 1 32 53 GLY . 28115 1 33 54 GLY . 28115 1 34 55 GLY . 28115 1 35 56 GLY . 28115 1 36 57 TRP . 28115 1 37 58 GLY . 28115 1 38 59 GLN . 28115 1 39 60 PRO . 28115 1 40 61 HIS . 28115 1 41 62 GLY . 28115 1 42 63 GLY . 28115 1 43 64 GLY . 28115 1 44 65 TRP . 28115 1 45 66 GLY . 28115 1 46 67 GLN . 28115 1 47 68 PRO . 28115 1 48 69 HIS . 28115 1 49 70 GLY . 28115 1 50 71 GLY . 28115 1 51 72 GLY . 28115 1 52 73 TRP . 28115 1 53 74 GLY . 28115 1 54 75 GLN . 28115 1 55 76 PRO . 28115 1 56 77 HIS . 28115 1 57 78 GLY . 28115 1 58 79 GLY . 28115 1 59 80 GLY . 28115 1 60 81 TRP . 28115 1 61 82 GLY . 28115 1 62 83 GLN . 28115 1 63 84 PRO . 28115 1 64 85 HIS . 28115 1 65 86 GLY . 28115 1 66 87 GLY . 28115 1 67 88 GLY . 28115 1 68 89 TRP . 28115 1 69 90 GLY . 28115 1 70 91 GLN . 28115 1 71 92 GLY . 28115 1 72 93 GLY . 28115 1 73 94 GLY . 28115 1 74 95 THR . 28115 1 75 96 HIS . 28115 1 76 97 SER . 28115 1 77 98 GLN . 28115 1 78 99 TRP . 28115 1 79 100 ASN . 28115 1 80 101 LYS . 28115 1 81 102 PRO . 28115 1 82 103 SER . 28115 1 83 104 LYS . 28115 1 84 105 PRO . 28115 1 85 106 LYS . 28115 1 86 107 THR . 28115 1 87 108 ASN . 28115 1 88 109 MET . 28115 1 89 110 LYS . 28115 1 90 111 HIS . 28115 1 91 112 MET . 28115 1 92 113 ALA . 28115 1 93 114 GLY . 28115 1 94 115 ALA . 28115 1 95 116 ALA . 28115 1 96 117 ALA . 28115 1 97 118 ALA . 28115 1 98 119 GLY . 28115 1 99 120 ALA . 28115 1 100 121 VAL . 28115 1 101 122 VAL . 28115 1 102 123 GLY . 28115 1 103 124 GLY . 28115 1 104 125 LEU . 28115 1 105 126 GLY . 28115 1 106 127 GLY . 28115 1 107 128 TYR . 28115 1 108 129 MET . 28115 1 109 130 LEU . 28115 1 110 131 GLY . 28115 1 111 132 SER . 28115 1 112 133 ALA . 28115 1 113 134 MET . 28115 1 114 135 SER . 28115 1 115 136 ARG . 28115 1 116 137 PRO . 28115 1 117 138 ILE . 28115 1 118 139 ILE . 28115 1 119 140 HIS . 28115 1 120 141 PHE . 28115 1 121 142 GLY . 28115 1 122 143 SER . 28115 1 123 144 ASP . 28115 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 28115 1 . LYS 2 2 28115 1 . LYS 3 3 28115 1 . ARG 4 4 28115 1 . PRO 5 5 28115 1 . LYS 6 6 28115 1 . PRO 7 7 28115 1 . GLY 8 8 28115 1 . GLY 9 9 28115 1 . TRP 10 10 28115 1 . ASN 11 11 28115 1 . THR 12 12 28115 1 . GLY 13 13 28115 1 . GLY 14 14 28115 1 . SER 15 15 28115 1 . ARG 16 16 28115 1 . TYR 17 17 28115 1 . PRO 18 18 28115 1 . GLY 19 19 28115 1 . GLN 20 20 28115 1 . GLY 21 21 28115 1 . SER 22 22 28115 1 . PRO 23 23 28115 1 . GLY 24 24 28115 1 . GLY 25 25 28115 1 . ASN 26 26 28115 1 . ARG 27 27 28115 1 . TYR 28 28 28115 1 . PRO 29 29 28115 1 . PRO 30 30 28115 1 . GLN 31 31 28115 1 . GLY 32 32 28115 1 . GLY 33 33 28115 1 . GLY 34 34 28115 1 . GLY 35 35 28115 1 . TRP 36 36 28115 1 . GLY 37 37 28115 1 . GLN 38 38 28115 1 . PRO 39 39 28115 1 . HIS 40 40 28115 1 . GLY 41 41 28115 1 . GLY 42 42 28115 1 . GLY 43 43 28115 1 . TRP 44 44 28115 1 . GLY 45 45 28115 1 . GLN 46 46 28115 1 . PRO 47 47 28115 1 . HIS 48 48 28115 1 . GLY 49 49 28115 1 . GLY 50 50 28115 1 . GLY 51 51 28115 1 . TRP 52 52 28115 1 . GLY 53 53 28115 1 . GLN 54 54 28115 1 . PRO 55 55 28115 1 . HIS 56 56 28115 1 . GLY 57 57 28115 1 . GLY 58 58 28115 1 . GLY 59 59 28115 1 . TRP 60 60 28115 1 . GLY 61 61 28115 1 . GLN 62 62 28115 1 . PRO 63 63 28115 1 . HIS 64 64 28115 1 . GLY 65 65 28115 1 . GLY 66 66 28115 1 . GLY 67 67 28115 1 . TRP 68 68 28115 1 . GLY 69 69 28115 1 . GLN 70 70 28115 1 . GLY 71 71 28115 1 . GLY 72 72 28115 1 . GLY 73 73 28115 1 . THR 74 74 28115 1 . HIS 75 75 28115 1 . SER 76 76 28115 1 . GLN 77 77 28115 1 . TRP 78 78 28115 1 . ASN 79 79 28115 1 . LYS 80 80 28115 1 . PRO 81 81 28115 1 . SER 82 82 28115 1 . LYS 83 83 28115 1 . PRO 84 84 28115 1 . LYS 85 85 28115 1 . THR 86 86 28115 1 . ASN 87 87 28115 1 . MET 88 88 28115 1 . LYS 89 89 28115 1 . HIS 90 90 28115 1 . MET 91 91 28115 1 . ALA 92 92 28115 1 . GLY 93 93 28115 1 . ALA 94 94 28115 1 . ALA 95 95 28115 1 . ALA 96 96 28115 1 . ALA 97 97 28115 1 . GLY 98 98 28115 1 . ALA 99 99 28115 1 . VAL 100 100 28115 1 . VAL 101 101 28115 1 . GLY 102 102 28115 1 . GLY 103 103 28115 1 . LEU 104 104 28115 1 . GLY 105 105 28115 1 . GLY 106 106 28115 1 . TYR 107 107 28115 1 . MET 108 108 28115 1 . LEU 109 109 28115 1 . GLY 110 110 28115 1 . SER 111 111 28115 1 . ALA 112 112 28115 1 . MET 113 113 28115 1 . SER 114 114 28115 1 . ARG 115 115 28115 1 . PRO 116 116 28115 1 . ILE 117 117 28115 1 . ILE 118 118 28115 1 . HIS 119 119 28115 1 . PHE 120 120 28115 1 . GLY 121 121 28115 1 . SER 122 122 28115 1 . ASP 123 123 28115 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 28115 _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 $huPrP(23-144) . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . PRNP . 28115 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 28115 _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 $huPrP(23-144) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET302/NT-His . . . 28115 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_13C15N_acetate _Sample.Sf_category sample _Sample.Sf_framecode sample_13C15N_acetate _Sample.Entry_ID 28115 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 huPrP(23-144) '[U-13C; U-15N]' . . 1 $huPrP(23-144) . . 0.36 . . mM . . . . 28115 1 2 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 28115 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 28115 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 28115 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_acetate _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_acetate _Sample_condition_list.Entry_ID 28115 _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 28115 1 pH 4.5 . pH 28115 1 pressure 1 . atm 28115 1 temperature 278.15 . K 28115 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28115 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 28115 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 28115 1 stop_ save_ save_NMRViewJ _Software.Sf_category software _Software.Sf_framecode NMRViewJ _Software.Entry_ID 28115 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version 8.0.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 28115 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 28115 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_B600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_B600 _NMR_spectrometer.Entry_ID 28115 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _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 28115 _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_B600 Bruker 'Avance III HD' . 600 . . . 28115 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 28115 _Experiment_list.ID 1 _Experiment_list.Details . 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 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_13C15N_acetate isotropic . . 1 $sample_conditions_acetate . . . 1 $spectrometer_B600 . . . . . . . . . . . . . . . . . 28115 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_13C15N_acetate isotropic . . 1 $sample_conditions_acetate . . . 1 $spectrometer_B600 . . . . . . . . . . . . . . . . . 28115 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_13C15N_acetate isotropic . . 1 $sample_conditions_acetate . . . 1 $spectrometer_B600 . . . . . . . . . . . . . . . . . 28115 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 28115 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28115 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 28115 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28115 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_acetate _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_acetate _Assigned_chem_shift_list.Entry_ID 28115 _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_acetate _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 28115 1 2 '3D HNCO' . . . 28115 1 3 '3D HNCACB' . . . 28115 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 $NMRPipe . . 28115 1 2 $NMRViewJ . . 28115 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 C C 13 169.9210 0.1 . 1 . . . . . 22 GLY C . 28115 1 2 . 1 . 1 1 1 GLY CA C 13 43.0510 0.1 . 1 . . . . . 22 GLY CA . 28115 1 3 . 1 . 1 2 2 LYS H H 1 8.6790 0.02 . 1 . . . . . 23 LYS H . 28115 1 4 . 1 . 1 2 2 LYS C C 13 176.7020 0.1 . 1 . . . . . 23 LYS C . 28115 1 5 . 1 . 1 2 2 LYS CA C 13 56.3510 0.1 . 1 . . . . . 23 LYS CA . 28115 1 6 . 1 . 1 2 2 LYS CB C 13 33.3670 0.1 . 1 . . . . . 23 LYS CB . 28115 1 7 . 1 . 1 2 2 LYS N N 15 120.8780 0.1 . 1 . . . . . 23 LYS N . 28115 1 8 . 1 . 1 3 3 LYS H H 1 8.6220 0.02 . 1 . . . . . 24 LYS H . 28115 1 9 . 1 . 1 3 3 LYS C C 13 176.3780 0.1 . 1 . . . . . 24 LYS C . 28115 1 10 . 1 . 1 3 3 LYS CA C 13 56.2000 0.1 . 1 . . . . . 24 LYS CA . 28115 1 11 . 1 . 1 3 3 LYS CB C 13 33.1350 0.1 . 1 . . . . . 24 LYS CB . 28115 1 12 . 1 . 1 3 3 LYS N N 15 123.9790 0.1 . 1 . . . . . 24 LYS N . 28115 1 13 . 1 . 1 4 4 ARG H H 1 8.6540 0.02 . 1 . . . . . 25 ARG H . 28115 1 14 . 1 . 1 4 4 ARG CA C 13 53.9300 0.1 . 1 . . . . . 25 ARG CA . 28115 1 15 . 1 . 1 4 4 ARG CB C 13 30.1090 0.1 . 1 . . . . . 25 ARG CB . 28115 1 16 . 1 . 1 4 4 ARG N N 15 125.1460 0.1 . 1 . . . . . 25 ARG N . 28115 1 17 . 1 . 1 5 5 PRO C C 13 176.4910 0.1 . 1 . . . . . 26 PRO C . 28115 1 18 . 1 . 1 5 5 PRO CA C 13 62.7020 0.1 . 1 . . . . . 26 PRO CA . 28115 1 19 . 1 . 1 5 5 PRO CB C 13 32.3310 0.1 . 1 . . . . . 26 PRO CB . 28115 1 20 . 1 . 1 6 6 LYS H H 1 8.5250 0.02 . 1 . . . . . 27 LYS H . 28115 1 21 . 1 . 1 6 6 LYS CA C 13 54.3170 0.1 . 1 . . . . . 27 LYS CA . 28115 1 22 . 1 . 1 6 6 LYS CB C 13 32.3310 0.1 . 1 . . . . . 27 LYS CB . 28115 1 23 . 1 . 1 6 6 LYS N N 15 123.3020 0.1 . 1 . . . . . 27 LYS N . 28115 1 24 . 1 . 1 7 7 PRO C C 13 177.3640 0.1 . 1 . . . . . 28 PRO C . 28115 1 25 . 1 . 1 7 7 PRO CA C 13 63.2250 0.1 . 1 . . . . . 28 PRO CA . 28115 1 26 . 1 . 1 7 7 PRO CB C 13 32.0150 0.1 . 1 . . . . . 28 PRO CB . 28115 1 27 . 1 . 1 8 8 GLY H H 1 8.5530 0.02 . 1 . . . . . 29 GLY H . 28115 1 28 . 1 . 1 8 8 GLY C C 13 174.6670 0.1 . 1 . . . . . 29 GLY C . 28115 1 29 . 1 . 1 8 8 GLY CA C 13 45.1740 0.1 . 1 . . . . . 29 GLY CA . 28115 1 30 . 1 . 1 8 8 GLY N N 15 109.7670 0.1 . 1 . . . . . 29 GLY N . 28115 1 31 . 1 . 1 9 9 GLY H H 1 8.3400 0.02 . 1 . . . . . 30 GLY H . 28115 1 32 . 1 . 1 9 9 GLY C C 13 174.0890 0.1 . 1 . . . . . 30 GLY C . 28115 1 33 . 1 . 1 9 9 GLY CA C 13 45.0650 0.1 . 1 . . . . . 30 GLY CA . 28115 1 34 . 1 . 1 9 9 GLY N N 15 108.8370 0.1 . 1 . . . . . 30 GLY N . 28115 1 35 . 1 . 1 10 10 TRP H H 1 8.1310 0.02 . 1 . . . . . 31 TRP H . 28115 1 36 . 1 . 1 10 10 TRP HE1 H 1 10.1120 0.02 . 1 . . . . . 31 TRP HE1 . 28115 1 37 . 1 . 1 10 10 TRP C C 13 176.1180 0.1 . 1 . . . . . 31 TRP C . 28115 1 38 . 1 . 1 10 10 TRP CA C 13 57.5090 0.1 . 1 . . . . . 31 TRP CA . 28115 1 39 . 1 . 1 10 10 TRP CB C 13 29.3710 0.1 . 1 . . . . . 31 TRP CB . 28115 1 40 . 1 . 1 10 10 TRP N N 15 120.8940 0.1 . 1 . . . . . 31 TRP N . 28115 1 41 . 1 . 1 10 10 TRP NE1 N 15 129.3520 0.1 . 1 . . . . . 31 TRP NE1 . 28115 1 42 . 1 . 1 11 11 ASN H H 1 8.2990 0.02 . 1 . . . . . 32 ASN H . 28115 1 43 . 1 . 1 11 11 ASN HD21 H 1 7.4950 0.02 . 2 . . . . . 32 ASN HD21 . 28115 1 44 . 1 . 1 11 11 ASN HD22 H 1 6.8590 0.02 . 2 . . . . . 32 ASN HD22 . 28115 1 45 . 1 . 1 11 11 ASN C C 13 175.3260 0.1 . 1 . . . . . 32 ASN C . 28115 1 46 . 1 . 1 11 11 ASN CA C 13 53.0000 0.1 . 1 . . . . . 32 ASN CA . 28115 1 47 . 1 . 1 11 11 ASN CB C 13 38.3440 0.1 . 1 . . . . . 32 ASN CB . 28115 1 48 . 1 . 1 11 11 ASN CG C 13 177.1060 0.1 . 1 . . . . . 32 ASN CG . 28115 1 49 . 1 . 1 11 11 ASN N N 15 120.6560 0.1 . 1 . . . . . 32 ASN N . 28115 1 50 . 1 . 1 11 11 ASN ND2 N 15 112.8480 0.1 . 1 . . . . . 32 ASN ND2 . 28115 1 51 . 1 . 1 12 12 THR H H 1 8.0710 0.02 . 1 . . . . . 33 THR H . 28115 1 52 . 1 . 1 12 12 THR C C 13 175.3550 0.1 . 1 . . . . . 33 THR C . 28115 1 53 . 1 . 1 12 12 THR CA C 13 62.0700 0.1 . 1 . . . . . 33 THR CA . 28115 1 54 . 1 . 1 12 12 THR CB C 13 69.5050 0.1 . 1 . . . . . 33 THR CB . 28115 1 55 . 1 . 1 12 12 THR N N 15 113.6890 0.1 . 1 . . . . . 33 THR N . 28115 1 56 . 1 . 1 13 13 GLY H H 1 8.4990 0.02 . 1 . . . . . 34 GLY H . 28115 1 57 . 1 . 1 13 13 GLY C C 13 174.7810 0.1 . 1 . . . . . 34 GLY C . 28115 1 58 . 1 . 1 13 13 GLY CA C 13 45.4780 0.1 . 1 . . . . . 34 GLY CA . 28115 1 59 . 1 . 1 13 13 GLY N N 15 111.2000 0.1 . 1 . . . . . 34 GLY N . 28115 1 60 . 1 . 1 14 14 GLY H H 1 8.3060 0.02 . 1 . . . . . 35 GLY H . 28115 1 61 . 1 . 1 14 14 GLY C C 13 174.1990 0.1 . 1 . . . . . 35 GLY C . 28115 1 62 . 1 . 1 14 14 GLY CA C 13 45.0570 0.1 . 1 . . . . . 35 GLY CA . 28115 1 63 . 1 . 1 14 14 GLY N N 15 108.9120 0.1 . 1 . . . . . 35 GLY N . 28115 1 64 . 1 . 1 15 15 SER H H 1 8.2880 0.02 . 1 . . . . . 36 SER H . 28115 1 65 . 1 . 1 15 15 SER C C 13 174.4210 0.1 . 1 . . . . . 36 SER C . 28115 1 66 . 1 . 1 15 15 SER CA C 13 58.3510 0.1 . 1 . . . . . 36 SER CA . 28115 1 67 . 1 . 1 15 15 SER CB C 13 63.7940 0.1 . 1 . . . . . 36 SER CB . 28115 1 68 . 1 . 1 15 15 SER N N 15 115.6980 0.1 . 1 . . . . . 36 SER N . 28115 1 69 . 1 . 1 16 16 ARG H H 1 8.3830 0.02 . 1 . . . . . 37 ARG H . 28115 1 70 . 1 . 1 16 16 ARG C C 13 175.6690 0.1 . 1 . . . . . 37 ARG C . 28115 1 71 . 1 . 1 16 16 ARG CA C 13 56.1310 0.1 . 1 . . . . . 37 ARG CA . 28115 1 72 . 1 . 1 16 16 ARG CB C 13 30.7710 0.1 . 1 . . . . . 37 ARG CB . 28115 1 73 . 1 . 1 16 16 ARG N N 15 122.8630 0.1 . 1 . . . . . 37 ARG N . 28115 1 74 . 1 . 1 17 17 TYR H H 1 8.1600 0.02 . 1 . . . . . 38 TYR H . 28115 1 75 . 1 . 1 17 17 TYR CA C 13 55.4280 0.1 . 1 . . . . . 38 TYR CA . 28115 1 76 . 1 . 1 17 17 TYR CB C 13 38.0820 0.1 . 1 . . . . . 38 TYR CB . 28115 1 77 . 1 . 1 17 17 TYR N N 15 121.4650 0.1 . 1 . . . . . 38 TYR N . 28115 1 78 . 1 . 1 18 18 PRO C C 13 177.5000 0.1 . 1 . . . . . 39 PRO C . 28115 1 79 . 1 . 1 18 18 PRO CA C 13 63.5110 0.1 . 1 . . . . . 39 PRO CA . 28115 1 80 . 1 . 1 18 18 PRO CB C 13 31.8940 0.1 . 1 . . . . . 39 PRO CB . 28115 1 81 . 1 . 1 19 19 GLY H H 1 8.2890 0.02 . 1 . . . . . 40 GLY H . 28115 1 82 . 1 . 1 19 19 GLY C C 13 174.2120 0.1 . 1 . . . . . 40 GLY C . 28115 1 83 . 1 . 1 19 19 GLY CA C 13 45.1580 0.1 . 1 . . . . . 40 GLY CA . 28115 1 84 . 1 . 1 19 19 GLY N N 15 109.5120 0.1 . 1 . . . . . 40 GLY N . 28115 1 85 . 1 . 1 20 20 GLN H H 1 8.2050 0.02 . 1 . . . . . 41 GLN H . 28115 1 86 . 1 . 1 20 20 GLN HE21 H 1 7.5620 0.02 . 2 . . . . . 41 GLN HE21 . 28115 1 87 . 1 . 1 20 20 GLN HE22 H 1 6.8710 0.02 . 2 . . . . . 41 GLN HE22 . 28115 1 88 . 1 . 1 20 20 GLN C C 13 176.5810 0.1 . 1 . . . . . 41 GLN C . 28115 1 89 . 1 . 1 20 20 GLN CA C 13 56.1750 0.1 . 1 . . . . . 41 GLN CA . 28115 1 90 . 1 . 1 20 20 GLN CB C 13 29.3120 0.1 . 1 . . . . . 41 GLN CB . 28115 1 91 . 1 . 1 20 20 GLN CG C 13 33.7680 0.1 . 1 . . . . . 41 GLN CG . 28115 1 92 . 1 . 1 20 20 GLN CD C 13 180.2260 0.1 . 1 . . . . . 41 GLN CD . 28115 1 93 . 1 . 1 20 20 GLN N N 15 120.0380 0.1 . 1 . . . . . 41 GLN N . 28115 1 94 . 1 . 1 20 20 GLN NE2 N 15 112.4930 0.1 . 1 . . . . . 41 GLN NE2 . 28115 1 95 . 1 . 1 21 21 GLY H H 1 8.6060 0.02 . 1 . . . . . 42 GLY H . 28115 1 96 . 1 . 1 21 21 GLY C C 13 173.6930 0.1 . 1 . . . . . 42 GLY C . 28115 1 97 . 1 . 1 21 21 GLY CA C 13 44.9670 0.1 . 1 . . . . . 42 GLY CA . 28115 1 98 . 1 . 1 21 21 GLY N N 15 110.7230 0.1 . 1 . . . . . 42 GLY N . 28115 1 99 . 1 . 1 22 22 SER H H 1 8.2780 0.02 . 1 . . . . . 43 SER H . 28115 1 100 . 1 . 1 22 22 SER CA C 13 56.4540 0.1 . 1 . . . . . 43 SER CA . 28115 1 101 . 1 . 1 22 22 SER CB C 13 63.2290 0.1 . 1 . . . . . 43 SER CB . 28115 1 102 . 1 . 1 22 22 SER N N 15 116.8350 0.1 . 1 . . . . . 43 SER N . 28115 1 103 . 1 . 1 23 23 PRO C C 13 177.6610 0.1 . 1 . . . . . 44 PRO C . 28115 1 104 . 1 . 1 23 23 PRO CA C 13 63.6630 0.1 . 1 . . . . . 44 PRO CA . 28115 1 105 . 1 . 1 23 23 PRO CB C 13 32.0150 0.1 . 1 . . . . . 44 PRO CB . 28115 1 106 . 1 . 1 24 24 GLY H H 1 8.5360 0.02 . 1 . . . . . 45 GLY H . 28115 1 107 . 1 . 1 24 24 GLY C C 13 174.6830 0.1 . 1 . . . . . 45 GLY C . 28115 1 108 . 1 . 1 24 24 GLY CA C 13 45.1740 0.1 . 1 . . . . . 45 GLY CA . 28115 1 109 . 1 . 1 24 24 GLY N N 15 109.5660 0.1 . 1 . . . . . 45 GLY N . 28115 1 110 . 1 . 1 25 25 GLY H H 1 8.2420 0.02 . 1 . . . . . 46 GLY H . 28115 1 111 . 1 . 1 25 25 GLY C C 13 173.9120 0.1 . 1 . . . . . 46 GLY C . 28115 1 112 . 1 . 1 25 25 GLY CA C 13 45.1320 0.1 . 1 . . . . . 46 GLY CA . 28115 1 113 . 1 . 1 25 25 GLY N N 15 108.5560 0.1 . 1 . . . . . 46 GLY N . 28115 1 114 . 1 . 1 26 26 ASN H H 1 8.3990 0.02 . 1 . . . . . 47 ASN H . 28115 1 115 . 1 . 1 26 26 ASN HD21 H 1 7.5740 0.02 . 2 . . . . . 47 ASN HD21 . 28115 1 116 . 1 . 1 26 26 ASN HD22 H 1 6.9400 0.02 . 2 . . . . . 47 ASN HD22 . 28115 1 117 . 1 . 1 26 26 ASN C C 13 175.0970 0.1 . 1 . . . . . 47 ASN C . 28115 1 118 . 1 . 1 26 26 ASN CA C 13 53.1890 0.1 . 1 . . . . . 47 ASN CA . 28115 1 119 . 1 . 1 26 26 ASN CB C 13 38.7210 0.1 . 1 . . . . . 47 ASN CB . 28115 1 120 . 1 . 1 26 26 ASN CG C 13 176.9990 0.1 . 1 . . . . . 47 ASN CG . 28115 1 121 . 1 . 1 26 26 ASN N N 15 118.6390 0.1 . 1 . . . . . 47 ASN N . 28115 1 122 . 1 . 1 26 26 ASN ND2 N 15 112.9100 0.1 . 1 . . . . . 47 ASN ND2 . 28115 1 123 . 1 . 1 27 27 ARG H H 1 8.2950 0.02 . 1 . . . . . 48 ARG H . 28115 1 124 . 1 . 1 27 27 ARG C C 13 175.5390 0.1 . 1 . . . . . 48 ARG C . 28115 1 125 . 1 . 1 27 27 ARG CA C 13 56.1480 0.1 . 1 . . . . . 48 ARG CA . 28115 1 126 . 1 . 1 27 27 ARG CB C 13 30.6490 0.1 . 1 . . . . . 48 ARG CB . 28115 1 127 . 1 . 1 27 27 ARG N N 15 121.3560 0.1 . 1 . . . . . 48 ARG N . 28115 1 128 . 1 . 1 28 28 TYR H H 1 8.1910 0.02 . 1 . . . . . 49 TYR H . 28115 1 129 . 1 . 1 28 28 TYR CA C 13 55.4560 0.1 . 1 . . . . . 49 TYR CA . 28115 1 130 . 1 . 1 28 28 TYR CB C 13 38.0650 0.1 . 1 . . . . . 49 TYR CB . 28115 1 131 . 1 . 1 28 28 TYR N N 15 121.1270 0.1 . 1 . . . . . 49 TYR N . 28115 1 132 . 1 . 1 30 30 PRO C C 13 177.1590 0.1 . 1 . . . . . 51 PRO C . 28115 1 133 . 1 . 1 30 30 PRO CA C 13 63.0440 0.1 . 1 . . . . . 51 PRO CA . 28115 1 134 . 1 . 1 30 30 PRO CB C 13 31.9330 0.1 . 1 . . . . . 51 PRO CB . 28115 1 135 . 1 . 1 31 31 GLN H H 1 8.6180 0.02 . 1 . . . . . 52 GLN H . 28115 1 136 . 1 . 1 31 31 GLN HE21 H 1 7.5420 0.02 . 2 . . . . . 52 GLN HE21 . 28115 1 137 . 1 . 1 31 31 GLN HE22 H 1 6.9030 0.02 . 2 . . . . . 52 GLN HE22 . 28115 1 138 . 1 . 1 31 31 GLN C C 13 176.6530 0.1 . 1 . . . . . 52 GLN C . 28115 1 139 . 1 . 1 31 31 GLN CA C 13 55.9010 0.1 . 1 . . . . . 52 GLN CA . 28115 1 140 . 1 . 1 31 31 GLN CB C 13 29.3010 0.1 . 1 . . . . . 52 GLN CB . 28115 1 141 . 1 . 1 31 31 GLN CG C 13 33.5710 0.1 . 1 . . . . . 52 GLN CG . 28115 1 142 . 1 . 1 31 31 GLN CD C 13 180.4050 0.1 . 1 . . . . . 52 GLN CD . 28115 1 143 . 1 . 1 31 31 GLN N N 15 120.5820 0.1 . 1 . . . . . 52 GLN N . 28115 1 144 . 1 . 1 31 31 GLN NE2 N 15 113.0650 0.1 . 1 . . . . . 52 GLN NE2 . 28115 1 145 . 1 . 1 32 32 GLY H H 1 8.4970 0.02 . 1 . . . . . 53 GLY H . 28115 1 146 . 1 . 1 32 32 GLY C C 13 174.6670 0.1 . 1 . . . . . 53 GLY C . 28115 1 147 . 1 . 1 32 32 GLY CA C 13 45.0890 0.1 . 1 . . . . . 53 GLY CA . 28115 1 148 . 1 . 1 32 32 GLY N N 15 110.3760 0.1 . 1 . . . . . 53 GLY N . 28115 1 149 . 1 . 1 33 33 GLY H H 1 8.3400 0.02 . 1 . . . . . 54 GLY H . 28115 1 150 . 1 . 1 33 33 GLY C C 13 174.6670 0.1 . 1 . . . . . 54 GLY C . 28115 1 151 . 1 . 1 33 33 GLY CA C 13 45.1370 0.1 . 1 . . . . . 54 GLY CA . 28115 1 152 . 1 . 1 33 33 GLY N N 15 108.8370 0.1 . 1 . . . . . 54 GLY N . 28115 1 153 . 1 . 1 34 34 GLY H H 1 8.3400 0.02 . 1 . . . . . 55 GLY H . 28115 1 154 . 1 . 1 34 34 GLY C C 13 174.6830 0.1 . 1 . . . . . 55 GLY C . 28115 1 155 . 1 . 1 34 34 GLY CA C 13 45.1370 0.1 . 1 . . . . . 55 GLY CA . 28115 1 156 . 1 . 1 34 34 GLY N N 15 108.8370 0.1 . 1 . . . . . 55 GLY N . 28115 1 157 . 1 . 1 35 35 GLY H H 1 8.2420 0.02 . 1 . . . . . 56 GLY H . 28115 1 158 . 1 . 1 35 35 GLY C C 13 174.0500 0.1 . 1 . . . . . 56 GLY C . 28115 1 159 . 1 . 1 35 35 GLY CA C 13 45.1030 0.1 . 1 . . . . . 56 GLY CA . 28115 1 160 . 1 . 1 35 35 GLY N N 15 108.5560 0.1 . 1 . . . . . 56 GLY N . 28115 1 161 . 1 . 1 36 36 TRP H H 1 8.0810 0.02 . 1 . . . . . 57 TRP H . 28115 1 162 . 1 . 1 36 36 TRP HE1 H 1 10.0720 0.02 . 1 . . . . . 57 TRP HE1 . 28115 1 163 . 1 . 1 36 36 TRP C C 13 176.9570 0.1 . 1 . . . . . 57 TRP C . 28115 1 164 . 1 . 1 36 36 TRP CA C 13 57.7320 0.1 . 1 . . . . . 57 TRP CA . 28115 1 165 . 1 . 1 36 36 TRP CB C 13 29.5260 0.1 . 1 . . . . . 57 TRP CB . 28115 1 166 . 1 . 1 36 36 TRP N N 15 121.1140 0.1 . 1 . . . . . 57 TRP N . 28115 1 167 . 1 . 1 36 36 TRP NE1 N 15 129.3560 0.1 . 1 . . . . . 57 TRP NE1 . 28115 1 168 . 1 . 1 37 37 GLY H H 1 8.3710 0.02 . 1 . . . . . 58 GLY H . 28115 1 169 . 1 . 1 37 37 GLY C C 13 173.5060 0.1 . 1 . . . . . 58 GLY C . 28115 1 170 . 1 . 1 37 37 GLY CA C 13 45.0380 0.1 . 1 . . . . . 58 GLY CA . 28115 1 171 . 1 . 1 37 37 GLY N N 15 110.7540 0.1 . 1 . . . . . 58 GLY N . 28115 1 172 . 1 . 1 38 38 GLN H H 1 8.0120 0.02 . 1 . . . . . 59 GLN H . 28115 1 173 . 1 . 1 38 38 GLN HE21 H 1 7.5430 0.02 . 2 . . . . . 59 GLN HE21 . 28115 1 174 . 1 . 1 38 38 GLN HE22 H 1 6.9050 0.02 . 2 . . . . . 59 GLN HE22 . 28115 1 175 . 1 . 1 38 38 GLN CA C 13 53.5270 0.1 . 1 . . . . . 59 GLN CA . 28115 1 176 . 1 . 1 38 38 GLN CB C 13 28.6640 0.1 . 1 . . . . . 59 GLN CB . 28115 1 177 . 1 . 1 38 38 GLN CG C 13 33.3490 0.1 . 1 . . . . . 59 GLN CG . 28115 1 178 . 1 . 1 38 38 GLN CD C 13 180.3480 0.1 . 1 . . . . . 59 GLN CD . 28115 1 179 . 1 . 1 38 38 GLN N N 15 120.2520 0.1 . 1 . . . . . 59 GLN N . 28115 1 180 . 1 . 1 38 38 GLN NE2 N 15 112.8050 0.1 . 1 . . . . . 59 GLN NE2 . 28115 1 181 . 1 . 1 39 39 PRO C C 13 176.8050 0.1 . 1 . . . . . 60 PRO C . 28115 1 182 . 1 . 1 39 39 PRO CA C 13 63.1430 0.1 . 1 . . . . . 60 PRO CA . 28115 1 183 . 1 . 1 39 39 PRO CB C 13 31.8870 0.1 . 1 . . . . . 60 PRO CB . 28115 1 184 . 1 . 1 40 40 HIS H H 1 8.6050 0.02 . 1 . . . . . 61 HIS H . 28115 1 185 . 1 . 1 40 40 HIS C C 13 174.9290 0.1 . 1 . . . . . 61 HIS C . 28115 1 186 . 1 . 1 40 40 HIS CA C 13 55.2250 0.1 . 1 . . . . . 61 HIS CA . 28115 1 187 . 1 . 1 40 40 HIS CB C 13 28.8260 0.1 . 1 . . . . . 61 HIS CB . 28115 1 188 . 1 . 1 40 40 HIS N N 15 118.4230 0.1 . 1 . . . . . 61 HIS N . 28115 1 189 . 1 . 1 41 41 GLY H H 1 8.4820 0.02 . 1 . . . . . 62 GLY H . 28115 1 190 . 1 . 1 41 41 GLY C C 13 174.5940 0.1 . 1 . . . . . 62 GLY C . 28115 1 191 . 1 . 1 41 41 GLY CA C 13 45.0890 0.1 . 1 . . . . . 62 GLY CA . 28115 1 192 . 1 . 1 41 41 GLY N N 15 110.1780 0.1 . 1 . . . . . 62 GLY N . 28115 1 193 . 1 . 1 42 42 GLY H H 1 8.3750 0.02 . 1 . . . . . 63 GLY H . 28115 1 194 . 1 . 1 42 42 GLY C C 13 174.6830 0.1 . 1 . . . . . 63 GLY C . 28115 1 195 . 1 . 1 42 42 GLY CA C 13 45.1750 0.1 . 1 . . . . . 63 GLY CA . 28115 1 196 . 1 . 1 42 42 GLY N N 15 108.5030 0.1 . 1 . . . . . 63 GLY N . 28115 1 197 . 1 . 1 43 43 GLY H H 1 8.2420 0.02 . 1 . . . . . 64 GLY H . 28115 1 198 . 1 . 1 43 43 GLY C C 13 174.0500 0.1 . 1 . . . . . 64 GLY C . 28115 1 199 . 1 . 1 43 43 GLY CA C 13 45.1030 0.1 . 1 . . . . . 64 GLY CA . 28115 1 200 . 1 . 1 43 43 GLY N N 15 108.5560 0.1 . 1 . . . . . 64 GLY N . 28115 1 201 . 1 . 1 44 44 TRP H H 1 8.0810 0.02 . 1 . . . . . 65 TRP H . 28115 1 202 . 1 . 1 44 44 TRP HE1 H 1 10.0720 0.02 . 1 . . . . . 65 TRP HE1 . 28115 1 203 . 1 . 1 44 44 TRP C C 13 176.9570 0.1 . 1 . . . . . 65 TRP C . 28115 1 204 . 1 . 1 44 44 TRP CA C 13 57.7320 0.1 . 1 . . . . . 65 TRP CA . 28115 1 205 . 1 . 1 44 44 TRP CB C 13 29.5260 0.1 . 1 . . . . . 65 TRP CB . 28115 1 206 . 1 . 1 44 44 TRP N N 15 121.1140 0.1 . 1 . . . . . 65 TRP N . 28115 1 207 . 1 . 1 44 44 TRP NE1 N 15 129.3560 0.1 . 1 . . . . . 65 TRP NE1 . 28115 1 208 . 1 . 1 45 45 GLY H H 1 8.3380 0.02 . 1 . . . . . 66 GLY H . 28115 1 209 . 1 . 1 45 45 GLY C C 13 173.5060 0.1 . 1 . . . . . 66 GLY C . 28115 1 210 . 1 . 1 45 45 GLY CA C 13 45.0380 0.1 . 1 . . . . . 66 GLY CA . 28115 1 211 . 1 . 1 45 45 GLY N N 15 111.1600 0.1 . 1 . . . . . 66 GLY N . 28115 1 212 . 1 . 1 46 46 GLN H H 1 8.0120 0.02 . 1 . . . . . 67 GLN H . 28115 1 213 . 1 . 1 46 46 GLN HE21 H 1 7.5430 0.02 . 2 . . . . . 67 GLN HE21 . 28115 1 214 . 1 . 1 46 46 GLN HE22 H 1 6.9050 0.02 . 2 . . . . . 67 GLN HE22 . 28115 1 215 . 1 . 1 46 46 GLN CA C 13 53.5270 0.1 . 1 . . . . . 67 GLN CA . 28115 1 216 . 1 . 1 46 46 GLN CB C 13 28.6640 0.1 . 1 . . . . . 67 GLN CB . 28115 1 217 . 1 . 1 46 46 GLN CG C 13 33.3490 0.1 . 1 . . . . . 67 GLN CG . 28115 1 218 . 1 . 1 46 46 GLN CD C 13 180.3480 0.1 . 1 . . . . . 67 GLN CD . 28115 1 219 . 1 . 1 46 46 GLN N N 15 120.2520 0.1 . 1 . . . . . 67 GLN N . 28115 1 220 . 1 . 1 46 46 GLN NE2 N 15 112.8050 0.1 . 1 . . . . . 67 GLN NE2 . 28115 1 221 . 1 . 1 47 47 PRO C C 13 176.8050 0.1 . 1 . . . . . 68 PRO C . 28115 1 222 . 1 . 1 47 47 PRO CA C 13 63.1430 0.1 . 1 . . . . . 68 PRO CA . 28115 1 223 . 1 . 1 47 47 PRO CB C 13 31.8870 0.1 . 1 . . . . . 68 PRO CB . 28115 1 224 . 1 . 1 48 48 HIS H H 1 8.6050 0.02 . 1 . . . . . 69 HIS H . 28115 1 225 . 1 . 1 48 48 HIS C C 13 174.9290 0.1 . 1 . . . . . 69 HIS C . 28115 1 226 . 1 . 1 48 48 HIS CA C 13 55.2250 0.1 . 1 . . . . . 69 HIS CA . 28115 1 227 . 1 . 1 48 48 HIS CB C 13 28.8260 0.1 . 1 . . . . . 69 HIS CB . 28115 1 228 . 1 . 1 48 48 HIS N N 15 118.4230 0.1 . 1 . . . . . 69 HIS N . 28115 1 229 . 1 . 1 49 49 GLY H H 1 8.4820 0.02 . 1 . . . . . 70 GLY H . 28115 1 230 . 1 . 1 49 49 GLY C C 13 174.5940 0.1 . 1 . . . . . 70 GLY C . 28115 1 231 . 1 . 1 49 49 GLY CA C 13 45.0890 0.1 . 1 . . . . . 70 GLY CA . 28115 1 232 . 1 . 1 49 49 GLY N N 15 110.1780 0.1 . 1 . . . . . 70 GLY N . 28115 1 233 . 1 . 1 50 50 GLY H H 1 8.3750 0.02 . 1 . . . . . 71 GLY H . 28115 1 234 . 1 . 1 50 50 GLY C C 13 174.6830 0.1 . 1 . . . . . 71 GLY C . 28115 1 235 . 1 . 1 50 50 GLY CA C 13 45.1750 0.1 . 1 . . . . . 71 GLY CA . 28115 1 236 . 1 . 1 50 50 GLY N N 15 108.5030 0.1 . 1 . . . . . 71 GLY N . 28115 1 237 . 1 . 1 51 51 GLY H H 1 8.2420 0.02 . 1 . . . . . 72 GLY H . 28115 1 238 . 1 . 1 51 51 GLY C C 13 174.0500 0.1 . 1 . . . . . 72 GLY C . 28115 1 239 . 1 . 1 51 51 GLY CA C 13 45.1030 0.1 . 1 . . . . . 72 GLY CA . 28115 1 240 . 1 . 1 51 51 GLY N N 15 108.5560 0.1 . 1 . . . . . 72 GLY N . 28115 1 241 . 1 . 1 52 52 TRP H H 1 8.0810 0.02 . 1 . . . . . 73 TRP H . 28115 1 242 . 1 . 1 52 52 TRP HE1 H 1 10.0720 0.02 . 1 . . . . . 73 TRP HE1 . 28115 1 243 . 1 . 1 52 52 TRP C C 13 176.9570 0.1 . 1 . . . . . 73 TRP C . 28115 1 244 . 1 . 1 52 52 TRP CA C 13 57.7320 0.1 . 1 . . . . . 73 TRP CA . 28115 1 245 . 1 . 1 52 52 TRP CB C 13 29.5260 0.1 . 1 . . . . . 73 TRP CB . 28115 1 246 . 1 . 1 52 52 TRP N N 15 121.1140 0.1 . 1 . . . . . 73 TRP N . 28115 1 247 . 1 . 1 52 52 TRP NE1 N 15 129.3560 0.1 . 1 . . . . . 73 TRP NE1 . 28115 1 248 . 1 . 1 53 53 GLY H H 1 8.3380 0.02 . 1 . . . . . 74 GLY H . 28115 1 249 . 1 . 1 53 53 GLY C C 13 173.5060 0.1 . 1 . . . . . 74 GLY C . 28115 1 250 . 1 . 1 53 53 GLY CA C 13 45.0380 0.1 . 1 . . . . . 74 GLY CA . 28115 1 251 . 1 . 1 53 53 GLY N N 15 111.1600 0.1 . 1 . . . . . 74 GLY N . 28115 1 252 . 1 . 1 54 54 GLN H H 1 8.0120 0.02 . 1 . . . . . 75 GLN H . 28115 1 253 . 1 . 1 54 54 GLN HE21 H 1 7.5430 0.02 . 2 . . . . . 75 GLN HE21 . 28115 1 254 . 1 . 1 54 54 GLN HE22 H 1 6.9050 0.02 . 2 . . . . . 75 GLN HE22 . 28115 1 255 . 1 . 1 54 54 GLN CA C 13 53.5270 0.1 . 1 . . . . . 75 GLN CA . 28115 1 256 . 1 . 1 54 54 GLN CB C 13 28.6640 0.1 . 1 . . . . . 75 GLN CB . 28115 1 257 . 1 . 1 54 54 GLN CG C 13 33.3490 0.1 . 1 . . . . . 75 GLN CG . 28115 1 258 . 1 . 1 54 54 GLN CD C 13 180.3480 0.1 . 1 . . . . . 75 GLN CD . 28115 1 259 . 1 . 1 54 54 GLN N N 15 120.2520 0.1 . 1 . . . . . 75 GLN N . 28115 1 260 . 1 . 1 54 54 GLN NE2 N 15 112.8050 0.1 . 1 . . . . . 75 GLN NE2 . 28115 1 261 . 1 . 1 55 55 PRO C C 13 176.8050 0.1 . 1 . . . . . 76 PRO C . 28115 1 262 . 1 . 1 55 55 PRO CA C 13 63.1430 0.1 . 1 . . . . . 76 PRO CA . 28115 1 263 . 1 . 1 55 55 PRO CB C 13 31.8870 0.1 . 1 . . . . . 76 PRO CB . 28115 1 264 . 1 . 1 56 56 HIS H H 1 8.6050 0.02 . 1 . . . . . 77 HIS H . 28115 1 265 . 1 . 1 56 56 HIS C C 13 174.9290 0.1 . 1 . . . . . 77 HIS C . 28115 1 266 . 1 . 1 56 56 HIS CA C 13 55.2250 0.1 . 1 . . . . . 77 HIS CA . 28115 1 267 . 1 . 1 56 56 HIS CB C 13 28.8260 0.1 . 1 . . . . . 77 HIS CB . 28115 1 268 . 1 . 1 56 56 HIS N N 15 118.4230 0.1 . 1 . . . . . 77 HIS N . 28115 1 269 . 1 . 1 57 57 GLY H H 1 8.4820 0.02 . 1 . . . . . 78 GLY H . 28115 1 270 . 1 . 1 57 57 GLY C C 13 174.5940 0.1 . 1 . . . . . 78 GLY C . 28115 1 271 . 1 . 1 57 57 GLY CA C 13 45.0890 0.1 . 1 . . . . . 78 GLY CA . 28115 1 272 . 1 . 1 57 57 GLY N N 15 110.1780 0.1 . 1 . . . . . 78 GLY N . 28115 1 273 . 1 . 1 58 58 GLY H H 1 8.3750 0.02 . 1 . . . . . 79 GLY H . 28115 1 274 . 1 . 1 58 58 GLY C C 13 174.6830 0.1 . 1 . . . . . 79 GLY C . 28115 1 275 . 1 . 1 58 58 GLY CA C 13 45.1750 0.1 . 1 . . . . . 79 GLY CA . 28115 1 276 . 1 . 1 58 58 GLY N N 15 108.5030 0.1 . 1 . . . . . 79 GLY N . 28115 1 277 . 1 . 1 59 59 GLY H H 1 8.2420 0.02 . 1 . . . . . 80 GLY H . 28115 1 278 . 1 . 1 59 59 GLY C C 13 174.0500 0.1 . 1 . . . . . 80 GLY C . 28115 1 279 . 1 . 1 59 59 GLY CA C 13 45.1030 0.1 . 1 . . . . . 80 GLY CA . 28115 1 280 . 1 . 1 59 59 GLY N N 15 108.5560 0.1 . 1 . . . . . 80 GLY N . 28115 1 281 . 1 . 1 60 60 TRP H H 1 8.0810 0.02 . 1 . . . . . 81 TRP H . 28115 1 282 . 1 . 1 60 60 TRP HE1 H 1 10.0720 0.02 . 1 . . . . . 81 TRP HE1 . 28115 1 283 . 1 . 1 60 60 TRP C C 13 176.9570 0.1 . 1 . . . . . 81 TRP C . 28115 1 284 . 1 . 1 60 60 TRP CA C 13 57.7320 0.1 . 1 . . . . . 81 TRP CA . 28115 1 285 . 1 . 1 60 60 TRP CB C 13 29.5260 0.1 . 1 . . . . . 81 TRP CB . 28115 1 286 . 1 . 1 60 60 TRP N N 15 121.1140 0.1 . 1 . . . . . 81 TRP N . 28115 1 287 . 1 . 1 60 60 TRP NE1 N 15 129.3560 0.1 . 1 . . . . . 81 TRP NE1 . 28115 1 288 . 1 . 1 61 61 GLY H H 1 8.3380 0.02 . 1 . . . . . 82 GLY H . 28115 1 289 . 1 . 1 61 61 GLY C C 13 173.5060 0.1 . 1 . . . . . 82 GLY C . 28115 1 290 . 1 . 1 61 61 GLY CA C 13 45.0380 0.1 . 1 . . . . . 82 GLY CA . 28115 1 291 . 1 . 1 61 61 GLY N N 15 111.1600 0.1 . 1 . . . . . 82 GLY N . 28115 1 292 . 1 . 1 62 62 GLN H H 1 8.0120 0.02 . 1 . . . . . 83 GLN H . 28115 1 293 . 1 . 1 62 62 GLN HE21 H 1 7.5430 0.02 . 2 . . . . . 83 GLN HE21 . 28115 1 294 . 1 . 1 62 62 GLN HE22 H 1 6.9050 0.02 . 2 . . . . . 83 GLN HE22 . 28115 1 295 . 1 . 1 62 62 GLN CA C 13 53.5270 0.1 . 1 . . . . . 83 GLN CA . 28115 1 296 . 1 . 1 62 62 GLN CB C 13 28.6640 0.1 . 1 . . . . . 83 GLN CB . 28115 1 297 . 1 . 1 62 62 GLN CG C 13 33.3490 0.1 . 1 . . . . . 83 GLN CG . 28115 1 298 . 1 . 1 62 62 GLN CD C 13 180.3480 0.1 . 1 . . . . . 83 GLN CD . 28115 1 299 . 1 . 1 62 62 GLN N N 15 120.2520 0.1 . 1 . . . . . 83 GLN N . 28115 1 300 . 1 . 1 62 62 GLN NE2 N 15 112.8050 0.1 . 1 . . . . . 83 GLN NE2 . 28115 1 301 . 1 . 1 63 63 PRO C C 13 176.8050 0.1 . 1 . . . . . 84 PRO C . 28115 1 302 . 1 . 1 63 63 PRO CA C 13 63.1430 0.1 . 1 . . . . . 84 PRO CA . 28115 1 303 . 1 . 1 63 63 PRO CB C 13 31.8870 0.1 . 1 . . . . . 84 PRO CB . 28115 1 304 . 1 . 1 64 64 HIS H H 1 8.6050 0.02 . 1 . . . . . 85 HIS H . 28115 1 305 . 1 . 1 64 64 HIS C C 13 174.9290 0.1 . 1 . . . . . 85 HIS C . 28115 1 306 . 1 . 1 64 64 HIS CA C 13 55.2250 0.1 . 1 . . . . . 85 HIS CA . 28115 1 307 . 1 . 1 64 64 HIS CB C 13 28.8260 0.1 . 1 . . . . . 85 HIS CB . 28115 1 308 . 1 . 1 64 64 HIS N N 15 118.4230 0.1 . 1 . . . . . 85 HIS N . 28115 1 309 . 1 . 1 65 65 GLY H H 1 8.4820 0.02 . 1 . . . . . 86 GLY H . 28115 1 310 . 1 . 1 65 65 GLY C C 13 174.5940 0.1 . 1 . . . . . 86 GLY C . 28115 1 311 . 1 . 1 65 65 GLY CA C 13 45.0890 0.1 . 1 . . . . . 86 GLY CA . 28115 1 312 . 1 . 1 65 65 GLY N N 15 110.1780 0.1 . 1 . . . . . 86 GLY N . 28115 1 313 . 1 . 1 66 66 GLY H H 1 8.3750 0.02 . 1 . . . . . 87 GLY H . 28115 1 314 . 1 . 1 66 66 GLY C C 13 174.6830 0.1 . 1 . . . . . 87 GLY C . 28115 1 315 . 1 . 1 66 66 GLY CA C 13 45.1750 0.1 . 1 . . . . . 87 GLY CA . 28115 1 316 . 1 . 1 66 66 GLY N N 15 108.5030 0.1 . 1 . . . . . 87 GLY N . 28115 1 317 . 1 . 1 67 67 GLY H H 1 8.2420 0.02 . 1 . . . . . 88 GLY H . 28115 1 318 . 1 . 1 67 67 GLY C C 13 174.0500 0.1 . 1 . . . . . 88 GLY C . 28115 1 319 . 1 . 1 67 67 GLY CA C 13 45.1030 0.1 . 1 . . . . . 88 GLY CA . 28115 1 320 . 1 . 1 67 67 GLY N N 15 108.5560 0.1 . 1 . . . . . 88 GLY N . 28115 1 321 . 1 . 1 68 68 TRP H H 1 8.0810 0.02 . 1 . . . . . 89 TRP H . 28115 1 322 . 1 . 1 68 68 TRP HE1 H 1 10.0720 0.02 . 1 . . . . . 89 TRP HE1 . 28115 1 323 . 1 . 1 68 68 TRP C C 13 177.1220 0.1 . 1 . . . . . 89 TRP C . 28115 1 324 . 1 . 1 68 68 TRP CA C 13 57.7320 0.1 . 1 . . . . . 89 TRP CA . 28115 1 325 . 1 . 1 68 68 TRP CB C 13 29.5260 0.1 . 1 . . . . . 89 TRP CB . 28115 1 326 . 1 . 1 68 68 TRP N N 15 121.1140 0.1 . 1 . . . . . 89 TRP N . 28115 1 327 . 1 . 1 68 68 TRP NE1 N 15 129.3560 0.1 . 1 . . . . . 89 TRP NE1 . 28115 1 328 . 1 . 1 69 69 GLY H H 1 8.3720 0.02 . 1 . . . . . 90 GLY H . 28115 1 329 . 1 . 1 69 69 GLY C C 13 174.1720 0.1 . 1 . . . . . 90 GLY C . 28115 1 330 . 1 . 1 69 69 GLY CA C 13 45.3270 0.1 . 1 . . . . . 90 GLY CA . 28115 1 331 . 1 . 1 69 69 GLY N N 15 111.2210 0.1 . 1 . . . . . 90 GLY N . 28115 1 332 . 1 . 1 70 70 GLN H H 1 8.1820 0.02 . 1 . . . . . 91 GLN H . 28115 1 333 . 1 . 1 70 70 GLN HE21 H 1 7.4860 0.02 . 2 . . . . . 91 GLN HE21 . 28115 1 334 . 1 . 1 70 70 GLN HE22 H 1 6.8400 0.02 . 2 . . . . . 91 GLN HE22 . 28115 1 335 . 1 . 1 70 70 GLN C C 13 176.6920 0.1 . 1 . . . . . 91 GLN C . 28115 1 336 . 1 . 1 70 70 GLN CA C 13 55.8360 0.1 . 1 . . . . . 91 GLN CA . 28115 1 337 . 1 . 1 70 70 GLN CB C 13 29.2080 0.1 . 1 . . . . . 91 GLN CB . 28115 1 338 . 1 . 1 70 70 GLN CG C 13 32.6450 0.1 . 1 . . . . . 91 GLN CG . 28115 1 339 . 1 . 1 70 70 GLN CD C 13 180.0690 0.1 . 1 . . . . . 91 GLN CD . 28115 1 340 . 1 . 1 70 70 GLN N N 15 119.5730 0.1 . 1 . . . . . 91 GLN N . 28115 1 341 . 1 . 1 70 70 GLN NE2 N 15 112.1310 0.1 . 1 . . . . . 91 GLN NE2 . 28115 1 342 . 1 . 1 71 71 GLY H H 1 8.5600 0.02 . 1 . . . . . 92 GLY H . 28115 1 343 . 1 . 1 71 71 GLY CA C 13 45.2590 0.1 . 1 . . . . . 92 GLY CA . 28115 1 344 . 1 . 1 71 71 GLY N N 15 110.1740 0.1 . 1 . . . . . 92 GLY N . 28115 1 345 . 1 . 1 72 72 GLY C C 13 174.6670 0.1 . 1 . . . . . 93 GLY C . 28115 1 346 . 1 . 1 73 73 GLY H H 1 8.3400 0.02 . 1 . . . . . 94 GLY H . 28115 1 347 . 1 . 1 73 73 GLY C C 13 174.5150 0.1 . 1 . . . . . 94 GLY C . 28115 1 348 . 1 . 1 73 73 GLY CA C 13 45.0320 0.1 . 1 . . . . . 94 GLY CA . 28115 1 349 . 1 . 1 73 73 GLY N N 15 108.8370 0.1 . 1 . . . . . 94 GLY N . 28115 1 350 . 1 . 1 74 74 THR H H 1 8.1770 0.02 . 1 . . . . . 95 THR H . 28115 1 351 . 1 . 1 74 74 THR C C 13 174.7300 0.1 . 1 . . . . . 95 THR C . 28115 1 352 . 1 . 1 74 74 THR CA C 13 62.0340 0.1 . 1 . . . . . 95 THR CA . 28115 1 353 . 1 . 1 74 74 THR CB C 13 69.6750 0.1 . 1 . . . . . 95 THR CB . 28115 1 354 . 1 . 1 74 74 THR N N 15 113.4560 0.1 . 1 . . . . . 95 THR N . 28115 1 355 . 1 . 1 75 75 HIS H H 1 8.6300 0.02 . 1 . . . . . 96 HIS H . 28115 1 356 . 1 . 1 75 75 HIS C C 13 174.4760 0.1 . 1 . . . . . 96 HIS C . 28115 1 357 . 1 . 1 75 75 HIS CA C 13 55.1790 0.1 . 1 . . . . . 96 HIS CA . 28115 1 358 . 1 . 1 75 75 HIS CB C 13 28.6670 0.1 . 1 . . . . . 96 HIS CB . 28115 1 359 . 1 . 1 75 75 HIS N N 15 120.6020 0.1 . 1 . . . . . 96 HIS N . 28115 1 360 . 1 . 1 76 76 SER H H 1 8.3620 0.02 . 1 . . . . . 97 SER H . 28115 1 361 . 1 . 1 76 76 SER C C 13 174.5460 0.1 . 1 . . . . . 97 SER C . 28115 1 362 . 1 . 1 76 76 SER CA C 13 58.5710 0.1 . 1 . . . . . 97 SER CA . 28115 1 363 . 1 . 1 76 76 SER CB C 13 63.6820 0.1 . 1 . . . . . 97 SER CB . 28115 1 364 . 1 . 1 76 76 SER N N 15 117.0700 0.1 . 1 . . . . . 97 SER N . 28115 1 365 . 1 . 1 77 77 GLN H H 1 8.5660 0.02 . 1 . . . . . 98 GLN H . 28115 1 366 . 1 . 1 77 77 GLN HE21 H 1 7.4720 0.02 . 2 . . . . . 98 GLN HE21 . 28115 1 367 . 1 . 1 77 77 GLN HE22 H 1 6.8850 0.02 . 2 . . . . . 98 GLN HE22 . 28115 1 368 . 1 . 1 77 77 GLN C C 13 175.6530 0.1 . 1 . . . . . 98 GLN C . 28115 1 369 . 1 . 1 77 77 GLN CA C 13 55.9860 0.1 . 1 . . . . . 98 GLN CA . 28115 1 370 . 1 . 1 77 77 GLN CB C 13 29.1310 0.1 . 1 . . . . . 98 GLN CB . 28115 1 371 . 1 . 1 77 77 GLN CG C 13 33.4170 0.1 . 1 . . . . . 98 GLN CG . 28115 1 372 . 1 . 1 77 77 GLN CD C 13 180.4030 0.1 . 1 . . . . . 98 GLN CD . 28115 1 373 . 1 . 1 77 77 GLN N N 15 122.2600 0.1 . 1 . . . . . 98 GLN N . 28115 1 374 . 1 . 1 77 77 GLN NE2 N 15 112.7780 0.1 . 1 . . . . . 98 GLN NE2 . 28115 1 375 . 1 . 1 78 78 TRP H H 1 8.1960 0.02 . 1 . . . . . 99 TRP H . 28115 1 376 . 1 . 1 78 78 TRP HE1 H 1 10.1670 0.02 . 1 . . . . . 99 TRP HE1 . 28115 1 377 . 1 . 1 78 78 TRP C C 13 175.7340 0.1 . 1 . . . . . 99 TRP C . 28115 1 378 . 1 . 1 78 78 TRP CA C 13 57.2000 0.1 . 1 . . . . . 99 TRP CA . 28115 1 379 . 1 . 1 78 78 TRP CB C 13 29.3510 0.1 . 1 . . . . . 99 TRP CB . 28115 1 380 . 1 . 1 78 78 TRP N N 15 122.1100 0.1 . 1 . . . . . 99 TRP N . 28115 1 381 . 1 . 1 78 78 TRP NE1 N 15 129.6810 0.1 . 1 . . . . . 99 TRP NE1 . 28115 1 382 . 1 . 1 79 79 ASN H H 1 8.1370 0.02 . 1 . . . . . 100 ASN H . 28115 1 383 . 1 . 1 79 79 ASN HD21 H 1 7.5190 0.02 . 2 . . . . . 100 ASN HD21 . 28115 1 384 . 1 . 1 79 79 ASN HD22 H 1 6.8760 0.02 . 2 . . . . . 100 ASN HD22 . 28115 1 385 . 1 . 1 79 79 ASN C C 13 174.1480 0.1 . 1 . . . . . 100 ASN C . 28115 1 386 . 1 . 1 79 79 ASN CA C 13 52.6390 0.1 . 1 . . . . . 100 ASN CA . 28115 1 387 . 1 . 1 79 79 ASN CB C 13 38.8600 0.1 . 1 . . . . . 100 ASN CB . 28115 1 388 . 1 . 1 79 79 ASN CG C 13 176.8640 0.1 . 1 . . . . . 100 ASN CG . 28115 1 389 . 1 . 1 79 79 ASN N N 15 120.8550 0.1 . 1 . . . . . 100 ASN N . 28115 1 390 . 1 . 1 79 79 ASN ND2 N 15 112.9440 0.1 . 1 . . . . . 100 ASN ND2 . 28115 1 391 . 1 . 1 80 80 LYS H H 1 8.1030 0.02 . 1 . . . . . 101 LYS H . 28115 1 392 . 1 . 1 80 80 LYS CA C 13 54.2300 0.1 . 1 . . . . . 101 LYS CA . 28115 1 393 . 1 . 1 80 80 LYS CB C 13 32.3490 0.1 . 1 . . . . . 101 LYS CB . 28115 1 394 . 1 . 1 80 80 LYS N N 15 122.9930 0.1 . 1 . . . . . 101 LYS N . 28115 1 395 . 1 . 1 81 81 PRO C C 13 176.9150 0.1 . 1 . . . . . 102 PRO C . 28115 1 396 . 1 . 1 81 81 PRO CA C 13 63.0040 0.1 . 1 . . . . . 102 PRO CA . 28115 1 397 . 1 . 1 81 81 PRO CB C 13 32.1160 0.1 . 1 . . . . . 102 PRO CB . 28115 1 398 . 1 . 1 82 82 SER H H 1 8.5560 0.02 . 1 . . . . . 103 SER H . 28115 1 399 . 1 . 1 82 82 SER C C 13 174.1200 0.1 . 1 . . . . . 103 SER C . 28115 1 400 . 1 . 1 82 82 SER CA C 13 58.0430 0.1 . 1 . . . . . 103 SER CA . 28115 1 401 . 1 . 1 82 82 SER CB C 13 63.9800 0.1 . 1 . . . . . 103 SER CB . 28115 1 402 . 1 . 1 82 82 SER N N 15 117.3310 0.1 . 1 . . . . . 103 SER N . 28115 1 403 . 1 . 1 83 83 LYS H H 1 8.4810 0.02 . 1 . . . . . 104 LYS H . 28115 1 404 . 1 . 1 83 83 LYS CA C 13 54.2740 0.1 . 1 . . . . . 104 LYS CA . 28115 1 405 . 1 . 1 83 83 LYS CB C 13 32.5350 0.1 . 1 . . . . . 104 LYS CB . 28115 1 406 . 1 . 1 83 83 LYS N N 15 124.5610 0.1 . 1 . . . . . 104 LYS N . 28115 1 407 . 1 . 1 84 84 PRO C C 13 176.8320 0.1 . 1 . . . . . 105 PRO C . 28115 1 408 . 1 . 1 84 84 PRO CA C 13 62.9440 0.1 . 1 . . . . . 105 PRO CA . 28115 1 409 . 1 . 1 84 84 PRO CB C 13 32.2020 0.1 . 1 . . . . . 105 PRO CB . 28115 1 410 . 1 . 1 85 85 LYS H H 1 8.6450 0.02 . 1 . . . . . 106 LYS H . 28115 1 411 . 1 . 1 85 85 LYS C C 13 176.9180 0.1 . 1 . . . . . 106 LYS C . 28115 1 412 . 1 . 1 85 85 LYS CA C 13 56.3820 0.1 . 1 . . . . . 106 LYS CA . 28115 1 413 . 1 . 1 85 85 LYS CB C 13 32.9360 0.1 . 1 . . . . . 106 LYS CB . 28115 1 414 . 1 . 1 85 85 LYS N N 15 122.4920 0.1 . 1 . . . . . 106 LYS N . 28115 1 415 . 1 . 1 86 86 THR H H 1 8.2780 0.02 . 1 . . . . . 107 THR H . 28115 1 416 . 1 . 1 86 86 THR C C 13 173.9350 0.1 . 1 . . . . . 107 THR C . 28115 1 417 . 1 . 1 86 86 THR CA C 13 61.5900 0.1 . 1 . . . . . 107 THR CA . 28115 1 418 . 1 . 1 86 86 THR CB C 13 70.0100 0.1 . 1 . . . . . 107 THR CB . 28115 1 419 . 1 . 1 86 86 THR N N 15 115.8690 0.1 . 1 . . . . . 107 THR N . 28115 1 420 . 1 . 1 87 87 ASN H H 1 8.6520 0.02 . 1 . . . . . 108 ASN H . 28115 1 421 . 1 . 1 87 87 ASN HD21 H 1 7.6740 0.02 . 2 . . . . . 108 ASN HD21 . 28115 1 422 . 1 . 1 87 87 ASN HD22 H 1 6.9520 0.02 . 2 . . . . . 108 ASN HD22 . 28115 1 423 . 1 . 1 87 87 ASN C C 13 175.1370 0.1 . 1 . . . . . 108 ASN C . 28115 1 424 . 1 . 1 87 87 ASN CA C 13 53.0630 0.1 . 1 . . . . . 108 ASN CA . 28115 1 425 . 1 . 1 87 87 ASN CB C 13 38.6840 0.1 . 1 . . . . . 108 ASN CB . 28115 1 426 . 1 . 1 87 87 ASN CG C 13 177.0440 0.1 . 1 . . . . . 108 ASN CG . 28115 1 427 . 1 . 1 87 87 ASN N N 15 121.5940 0.1 . 1 . . . . . 108 ASN N . 28115 1 428 . 1 . 1 87 87 ASN ND2 N 15 112.9860 0.1 . 1 . . . . . 108 ASN ND2 . 28115 1 429 . 1 . 1 88 88 MET H H 1 8.4660 0.02 . 1 . . . . . 109 MET H . 28115 1 430 . 1 . 1 88 88 MET C C 13 176.2100 0.1 . 1 . . . . . 109 MET C . 28115 1 431 . 1 . 1 88 88 MET CA C 13 55.4810 0.1 . 1 . . . . . 109 MET CA . 28115 1 432 . 1 . 1 88 88 MET CB C 13 32.6620 0.1 . 1 . . . . . 109 MET CB . 28115 1 433 . 1 . 1 88 88 MET N N 15 121.6420 0.1 . 1 . . . . . 109 MET N . 28115 1 434 . 1 . 1 89 89 LYS H H 1 8.3970 0.02 . 1 . . . . . 110 LYS H . 28115 1 435 . 1 . 1 89 89 LYS C C 13 176.2670 0.1 . 1 . . . . . 110 LYS C . 28115 1 436 . 1 . 1 89 89 LYS CA C 13 56.3710 0.1 . 1 . . . . . 110 LYS CA . 28115 1 437 . 1 . 1 89 89 LYS CB C 13 32.9000 0.1 . 1 . . . . . 110 LYS CB . 28115 1 438 . 1 . 1 89 89 LYS N N 15 122.6100 0.1 . 1 . . . . . 110 LYS N . 28115 1 439 . 1 . 1 90 90 HIS H H 1 8.6390 0.02 . 1 . . . . . 111 HIS H . 28115 1 440 . 1 . 1 90 90 HIS C C 13 174.2280 0.1 . 1 . . . . . 111 HIS C . 28115 1 441 . 1 . 1 90 90 HIS CA C 13 55.2370 0.1 . 1 . . . . . 111 HIS CA . 28115 1 442 . 1 . 1 90 90 HIS CB C 13 28.8140 0.1 . 1 . . . . . 111 HIS CB . 28115 1 443 . 1 . 1 90 90 HIS N N 15 120.2020 0.1 . 1 . . . . . 111 HIS N . 28115 1 444 . 1 . 1 91 91 MET H H 1 8.5430 0.02 . 1 . . . . . 112 MET H . 28115 1 445 . 1 . 1 91 91 MET C C 13 175.7560 0.1 . 1 . . . . . 112 MET C . 28115 1 446 . 1 . 1 91 91 MET CA C 13 55.1490 0.1 . 1 . . . . . 112 MET CA . 28115 1 447 . 1 . 1 91 91 MET CB C 13 32.9100 0.1 . 1 . . . . . 112 MET CB . 28115 1 448 . 1 . 1 91 91 MET N N 15 123.2210 0.1 . 1 . . . . . 112 MET N . 28115 1 449 . 1 . 1 92 92 ALA H H 1 8.5610 0.02 . 1 . . . . . 113 ALA H . 28115 1 450 . 1 . 1 92 92 ALA C C 13 178.1790 0.1 . 1 . . . . . 113 ALA C . 28115 1 451 . 1 . 1 92 92 ALA CA C 13 52.6520 0.1 . 1 . . . . . 113 ALA CA . 28115 1 452 . 1 . 1 92 92 ALA CB C 13 19.1760 0.1 . 1 . . . . . 113 ALA CB . 28115 1 453 . 1 . 1 92 92 ALA N N 15 126.1720 0.1 . 1 . . . . . 113 ALA N . 28115 1 454 . 1 . 1 93 93 GLY H H 1 8.5030 0.02 . 1 . . . . . 114 GLY H . 28115 1 455 . 1 . 1 93 93 GLY C C 13 173.8550 0.1 . 1 . . . . . 114 GLY C . 28115 1 456 . 1 . 1 93 93 GLY CA C 13 45.0020 0.1 . 1 . . . . . 114 GLY CA . 28115 1 457 . 1 . 1 93 93 GLY N N 15 108.8640 0.1 . 1 . . . . . 114 GLY N . 28115 1 458 . 1 . 1 94 94 ALA H H 1 8.2370 0.02 . 1 . . . . . 115 ALA H . 28115 1 459 . 1 . 1 94 94 ALA C C 13 177.7590 0.1 . 1 . . . . . 115 ALA C . 28115 1 460 . 1 . 1 94 94 ALA CA C 13 52.4250 0.1 . 1 . . . . . 115 ALA CA . 28115 1 461 . 1 . 1 94 94 ALA CB C 13 19.2830 0.1 . 1 . . . . . 115 ALA CB . 28115 1 462 . 1 . 1 94 94 ALA N N 15 123.9970 0.1 . 1 . . . . . 115 ALA N . 28115 1 463 . 1 . 1 95 95 ALA H H 1 8.4110 0.02 . 1 . . . . . 116 ALA H . 28115 1 464 . 1 . 1 95 95 ALA C C 13 177.6860 0.1 . 1 . . . . . 116 ALA C . 28115 1 465 . 1 . 1 95 95 ALA CA C 13 52.3820 0.1 . 1 . . . . . 116 ALA CA . 28115 1 466 . 1 . 1 95 95 ALA CB C 13 19.0870 0.1 . 1 . . . . . 116 ALA CB . 28115 1 467 . 1 . 1 95 95 ALA N N 15 123.6530 0.1 . 1 . . . . . 116 ALA N . 28115 1 468 . 1 . 1 96 96 ALA H H 1 8.3260 0.02 . 1 . . . . . 117 ALA H . 28115 1 469 . 1 . 1 96 96 ALA C C 13 177.6560 0.1 . 1 . . . . . 117 ALA C . 28115 1 470 . 1 . 1 96 96 ALA CA C 13 52.3300 0.1 . 1 . . . . . 117 ALA CA . 28115 1 471 . 1 . 1 96 96 ALA CB C 13 19.0470 0.1 . 1 . . . . . 117 ALA CB . 28115 1 472 . 1 . 1 96 96 ALA N N 15 123.7340 0.1 . 1 . . . . . 117 ALA N . 28115 1 473 . 1 . 1 97 97 ALA H H 1 8.3610 0.02 . 1 . . . . . 118 ALA H . 28115 1 474 . 1 . 1 97 97 ALA C C 13 178.3680 0.1 . 1 . . . . . 118 ALA C . 28115 1 475 . 1 . 1 97 97 ALA CA C 13 52.6360 0.1 . 1 . . . . . 118 ALA CA . 28115 1 476 . 1 . 1 97 97 ALA CB C 13 19.0250 0.1 . 1 . . . . . 118 ALA CB . 28115 1 477 . 1 . 1 97 97 ALA N N 15 123.6990 0.1 . 1 . . . . . 118 ALA N . 28115 1 478 . 1 . 1 98 98 GLY H H 1 8.3950 0.02 . 1 . . . . . 119 GLY H . 28115 1 479 . 1 . 1 98 98 GLY C C 13 173.7040 0.1 . 1 . . . . . 119 GLY C . 28115 1 480 . 1 . 1 98 98 GLY CA C 13 44.9670 0.1 . 1 . . . . . 119 GLY CA . 28115 1 481 . 1 . 1 98 98 GLY N N 15 108.3590 0.1 . 1 . . . . . 119 GLY N . 28115 1 482 . 1 . 1 99 99 ALA H H 1 8.1160 0.02 . 1 . . . . . 120 ALA H . 28115 1 483 . 1 . 1 99 99 ALA C C 13 177.7100 0.1 . 1 . . . . . 120 ALA C . 28115 1 484 . 1 . 1 99 99 ALA CA C 13 52.3360 0.1 . 1 . . . . . 120 ALA CA . 28115 1 485 . 1 . 1 99 99 ALA CB C 13 19.2860 0.1 . 1 . . . . . 120 ALA CB . 28115 1 486 . 1 . 1 99 99 ALA N N 15 123.7480 0.1 . 1 . . . . . 120 ALA N . 28115 1 487 . 1 . 1 100 100 VAL H H 1 8.2660 0.02 . 1 . . . . . 121 VAL H . 28115 1 488 . 1 . 1 100 100 VAL C C 13 176.4640 0.1 . 1 . . . . . 121 VAL C . 28115 1 489 . 1 . 1 100 100 VAL CA C 13 62.2480 0.1 . 1 . . . . . 121 VAL CA . 28115 1 490 . 1 . 1 100 100 VAL CB C 13 32.7500 0.1 . 1 . . . . . 121 VAL CB . 28115 1 491 . 1 . 1 100 100 VAL N N 15 120.4930 0.1 . 1 . . . . . 121 VAL N . 28115 1 492 . 1 . 1 101 101 VAL H H 1 8.4330 0.02 . 1 . . . . . 122 VAL H . 28115 1 493 . 1 . 1 101 101 VAL C C 13 176.7130 0.1 . 1 . . . . . 122 VAL C . 28115 1 494 . 1 . 1 101 101 VAL CA C 13 62.5460 0.1 . 1 . . . . . 122 VAL CA . 28115 1 495 . 1 . 1 101 101 VAL CB C 13 32.6480 0.1 . 1 . . . . . 122 VAL CB . 28115 1 496 . 1 . 1 101 101 VAL N N 15 125.8830 0.1 . 1 . . . . . 122 VAL N . 28115 1 497 . 1 . 1 102 102 GLY H H 1 8.6430 0.02 . 1 . . . . . 123 GLY H . 28115 1 498 . 1 . 1 102 102 GLY C C 13 174.5070 0.1 . 1 . . . . . 123 GLY C . 28115 1 499 . 1 . 1 102 102 GLY CA C 13 45.1110 0.1 . 1 . . . . . 123 GLY CA . 28115 1 500 . 1 . 1 102 102 GLY N N 15 113.5640 0.1 . 1 . . . . . 123 GLY N . 28115 1 501 . 1 . 1 103 103 GLY H H 1 8.3110 0.02 . 1 . . . . . 124 GLY H . 28115 1 502 . 1 . 1 103 103 GLY C C 13 174.3670 0.1 . 1 . . . . . 124 GLY C . 28115 1 503 . 1 . 1 103 103 GLY CA C 13 45.1190 0.1 . 1 . . . . . 124 GLY CA . 28115 1 504 . 1 . 1 103 103 GLY N N 15 108.5000 0.1 . 1 . . . . . 124 GLY N . 28115 1 505 . 1 . 1 104 104 LEU H H 1 8.3870 0.02 . 1 . . . . . 125 LEU H . 28115 1 506 . 1 . 1 104 104 LEU C C 13 178.2750 0.1 . 1 . . . . . 125 LEU C . 28115 1 507 . 1 . 1 104 104 LEU CA C 13 55.4040 0.1 . 1 . . . . . 125 LEU CA . 28115 1 508 . 1 . 1 104 104 LEU CB C 13 42.2210 0.1 . 1 . . . . . 125 LEU CB . 28115 1 509 . 1 . 1 104 104 LEU N N 15 121.7630 0.1 . 1 . . . . . 125 LEU N . 28115 1 510 . 1 . 1 105 105 GLY H H 1 8.5900 0.02 . 1 . . . . . 126 GLY H . 28115 1 511 . 1 . 1 105 105 GLY C C 13 174.6830 0.1 . 1 . . . . . 126 GLY C . 28115 1 512 . 1 . 1 105 105 GLY CA C 13 45.3960 0.1 . 1 . . . . . 126 GLY CA . 28115 1 513 . 1 . 1 105 105 GLY N N 15 109.7640 0.1 . 1 . . . . . 126 GLY N . 28115 1 514 . 1 . 1 106 106 GLY H H 1 8.2420 0.02 . 1 . . . . . 127 GLY H . 28115 1 515 . 1 . 1 106 106 GLY C C 13 173.9360 0.1 . 1 . . . . . 127 GLY C . 28115 1 516 . 1 . 1 106 106 GLY CA C 13 45.1440 0.1 . 1 . . . . . 127 GLY CA . 28115 1 517 . 1 . 1 106 106 GLY N N 15 108.5560 0.1 . 1 . . . . . 127 GLY N . 28115 1 518 . 1 . 1 107 107 TYR H H 1 8.1050 0.02 . 1 . . . . . 128 TYR H . 28115 1 519 . 1 . 1 107 107 TYR C C 13 175.7890 0.1 . 1 . . . . . 128 TYR C . 28115 1 520 . 1 . 1 107 107 TYR CA C 13 58.1010 0.1 . 1 . . . . . 128 TYR CA . 28115 1 521 . 1 . 1 107 107 TYR CB C 13 38.7340 0.1 . 1 . . . . . 128 TYR CB . 28115 1 522 . 1 . 1 107 107 TYR N N 15 120.2590 0.1 . 1 . . . . . 128 TYR N . 28115 1 523 . 1 . 1 108 108 MET H H 1 8.3290 0.02 . 1 . . . . . 129 MET H . 28115 1 524 . 1 . 1 108 108 MET C C 13 175.8440 0.1 . 1 . . . . . 129 MET C . 28115 1 525 . 1 . 1 108 108 MET CA C 13 55.1800 0.1 . 1 . . . . . 129 MET CA . 28115 1 526 . 1 . 1 108 108 MET CB C 13 32.6700 0.1 . 1 . . . . . 129 MET CB . 28115 1 527 . 1 . 1 108 108 MET N N 15 122.5510 0.1 . 1 . . . . . 129 MET N . 28115 1 528 . 1 . 1 109 109 LEU H H 1 8.2200 0.02 . 1 . . . . . 130 LEU H . 28115 1 529 . 1 . 1 109 109 LEU C C 13 177.9870 0.1 . 1 . . . . . 130 LEU C . 28115 1 530 . 1 . 1 109 109 LEU CA C 13 55.4930 0.1 . 1 . . . . . 130 LEU CA . 28115 1 531 . 1 . 1 109 109 LEU CB C 13 42.1090 0.1 . 1 . . . . . 130 LEU CB . 28115 1 532 . 1 . 1 109 109 LEU N N 15 123.5920 0.1 . 1 . . . . . 130 LEU N . 28115 1 533 . 1 . 1 110 110 GLY H H 1 8.5310 0.02 . 1 . . . . . 131 GLY H . 28115 1 534 . 1 . 1 110 110 GLY C C 13 174.3420 0.1 . 1 . . . . . 131 GLY C . 28115 1 535 . 1 . 1 110 110 GLY CA C 13 45.3080 0.1 . 1 . . . . . 131 GLY CA . 28115 1 536 . 1 . 1 110 110 GLY N N 15 110.3930 0.1 . 1 . . . . . 131 GLY N . 28115 1 537 . 1 . 1 111 111 SER H H 1 8.2160 0.02 . 1 . . . . . 132 SER H . 28115 1 538 . 1 . 1 111 111 SER C C 13 174.6330 0.1 . 1 . . . . . 132 SER C . 28115 1 539 . 1 . 1 111 111 SER CA C 13 58.3890 0.1 . 1 . . . . . 132 SER CA . 28115 1 540 . 1 . 1 111 111 SER CB C 13 63.9570 0.1 . 1 . . . . . 132 SER CB . 28115 1 541 . 1 . 1 111 111 SER N N 15 115.7010 0.1 . 1 . . . . . 132 SER N . 28115 1 542 . 1 . 1 112 112 ALA H H 1 8.4930 0.02 . 1 . . . . . 133 ALA H . 28115 1 543 . 1 . 1 112 112 ALA C C 13 177.8980 0.1 . 1 . . . . . 133 ALA C . 28115 1 544 . 1 . 1 112 112 ALA CA C 13 52.8980 0.1 . 1 . . . . . 133 ALA CA . 28115 1 545 . 1 . 1 112 112 ALA CB C 13 18.9370 0.1 . 1 . . . . . 133 ALA CB . 28115 1 546 . 1 . 1 112 112 ALA N N 15 125.8050 0.1 . 1 . . . . . 133 ALA N . 28115 1 547 . 1 . 1 113 113 MET H H 1 8.2760 0.02 . 1 . . . . . 134 MET H . 28115 1 548 . 1 . 1 113 113 MET C C 13 176.2840 0.1 . 1 . . . . . 134 MET C . 28115 1 549 . 1 . 1 113 113 MET CA C 13 55.5200 0.1 . 1 . . . . . 134 MET CA . 28115 1 550 . 1 . 1 113 113 MET CB C 13 32.6880 0.1 . 1 . . . . . 134 MET CB . 28115 1 551 . 1 . 1 113 113 MET N N 15 118.6660 0.1 . 1 . . . . . 134 MET N . 28115 1 552 . 1 . 1 114 114 SER H H 1 8.2550 0.02 . 1 . . . . . 135 SER H . 28115 1 553 . 1 . 1 114 114 SER C C 13 173.9400 0.1 . 1 . . . . . 135 SER C . 28115 1 554 . 1 . 1 114 114 SER CA C 13 58.2860 0.1 . 1 . . . . . 135 SER CA . 28115 1 555 . 1 . 1 114 114 SER CB C 13 63.6590 0.1 . 1 . . . . . 135 SER CB . 28115 1 556 . 1 . 1 114 114 SER N N 15 117.0710 0.1 . 1 . . . . . 135 SER N . 28115 1 557 . 1 . 1 115 115 ARG H H 1 8.3150 0.02 . 1 . . . . . 136 ARG H . 28115 1 558 . 1 . 1 115 115 ARG CA C 13 53.9510 0.1 . 1 . . . . . 136 ARG CA . 28115 1 559 . 1 . 1 115 115 ARG CB C 13 30.1430 0.1 . 1 . . . . . 136 ARG CB . 28115 1 560 . 1 . 1 115 115 ARG N N 15 123.9860 0.1 . 1 . . . . . 136 ARG N . 28115 1 561 . 1 . 1 116 116 PRO C C 13 176.5390 0.1 . 1 . . . . . 137 PRO C . 28115 1 562 . 1 . 1 116 116 PRO CA C 13 62.9400 0.1 . 1 . . . . . 137 PRO CA . 28115 1 563 . 1 . 1 116 116 PRO CB C 13 32.0780 0.1 . 1 . . . . . 137 PRO CB . 28115 1 564 . 1 . 1 117 117 ILE H H 1 8.3940 0.02 . 1 . . . . . 138 ILE H . 28115 1 565 . 1 . 1 117 117 ILE C C 13 176.0910 0.1 . 1 . . . . . 138 ILE C . 28115 1 566 . 1 . 1 117 117 ILE CA C 13 61.0010 0.1 . 1 . . . . . 138 ILE CA . 28115 1 567 . 1 . 1 117 117 ILE CB C 13 38.4800 0.1 . 1 . . . . . 138 ILE CB . 28115 1 568 . 1 . 1 117 117 ILE N N 15 122.2810 0.1 . 1 . . . . . 138 ILE N . 28115 1 569 . 1 . 1 118 118 ILE H H 1 8.2850 0.02 . 1 . . . . . 139 ILE H . 28115 1 570 . 1 . 1 118 118 ILE C C 13 175.5110 0.1 . 1 . . . . . 139 ILE C . 28115 1 571 . 1 . 1 118 118 ILE CA C 13 60.5910 0.1 . 1 . . . . . 139 ILE CA . 28115 1 572 . 1 . 1 118 118 ILE CB C 13 38.5000 0.1 . 1 . . . . . 139 ILE CB . 28115 1 573 . 1 . 1 118 118 ILE N N 15 126.3270 0.1 . 1 . . . . . 139 ILE N . 28115 1 574 . 1 . 1 119 119 HIS H H 1 8.6450 0.02 . 1 . . . . . 140 HIS H . 28115 1 575 . 1 . 1 119 119 HIS C C 13 173.5800 0.1 . 1 . . . . . 140 HIS C . 28115 1 576 . 1 . 1 119 119 HIS CA C 13 54.8370 0.1 . 1 . . . . . 140 HIS CA . 28115 1 577 . 1 . 1 119 119 HIS CB C 13 29.2380 0.1 . 1 . . . . . 140 HIS CB . 28115 1 578 . 1 . 1 119 119 HIS N N 15 123.8630 0.1 . 1 . . . . . 140 HIS N . 28115 1 579 . 1 . 1 120 120 PHE H H 1 8.5670 0.02 . 1 . . . . . 141 PHE H . 28115 1 580 . 1 . 1 120 120 PHE C C 13 176.0080 0.1 . 1 . . . . . 141 PHE C . 28115 1 581 . 1 . 1 120 120 PHE CA C 13 57.9860 0.1 . 1 . . . . . 141 PHE CA . 28115 1 582 . 1 . 1 120 120 PHE CB C 13 39.8620 0.1 . 1 . . . . . 141 PHE CB . 28115 1 583 . 1 . 1 120 120 PHE N N 15 123.6770 0.1 . 1 . . . . . 141 PHE N . 28115 1 584 . 1 . 1 121 121 GLY H H 1 8.5130 0.02 . 1 . . . . . 142 GLY H . 28115 1 585 . 1 . 1 121 121 GLY C C 13 173.9000 0.1 . 1 . . . . . 142 GLY C . 28115 1 586 . 1 . 1 121 121 GLY CA C 13 45.0930 0.1 . 1 . . . . . 142 GLY CA . 28115 1 587 . 1 . 1 121 121 GLY N N 15 111.9380 0.1 . 1 . . . . . 142 GLY N . 28115 1 588 . 1 . 1 122 122 SER H H 1 8.3200 0.02 . 1 . . . . . 143 SER H . 28115 1 589 . 1 . 1 122 122 SER C C 13 173.5660 0.1 . 1 . . . . . 143 SER C . 28115 1 590 . 1 . 1 122 122 SER CA C 13 58.1950 0.1 . 1 . . . . . 143 SER CA . 28115 1 591 . 1 . 1 122 122 SER CB C 13 64.0710 0.1 . 1 . . . . . 143 SER CB . 28115 1 592 . 1 . 1 122 122 SER N N 15 115.9910 0.1 . 1 . . . . . 143 SER N . 28115 1 593 . 1 . 1 123 123 ASP H H 1 8.2260 0.02 . 1 . . . . . 144 ASP H . 28115 1 594 . 1 . 1 123 123 ASP CA C 13 55.2030 0.1 . 1 . . . . . 144 ASP CA . 28115 1 595 . 1 . 1 123 123 ASP CB C 13 41.0210 0.1 . 1 . . . . . 144 ASP CB . 28115 1 596 . 1 . 1 123 123 ASP N N 15 126.6640 0.1 . 1 . . . . . 144 ASP N . 28115 1 stop_ save_