data_27845 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27845 _Entry.Title ; Solid-state NMR backbone assignment of HBV core protein at 100 kHz ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-20 _Entry.Accession_date 2019-03-20 _Entry.Last_release_date 2019-03-20 _Entry.Original_release_date 2019-03-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 15N backbone chemical shifts of Hepatitis B Virus capsids at 100 kHz MAS' _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 Lauriane Lecoq . . . . 27845 2 Maarten Schledorn . . . . 27845 3 Shishan Wang . . . . 27845 4 Susanne Smith-Penzel . . . . 27845 5 Alexander Malar . . . . 27845 6 Morgane Callon . . . . 27845 7 Michael Nassal . . . . 27845 8 Beat Meier . H. . . 27845 9 Anja Bockmann . . . . 27845 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27845 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 27845 '15N chemical shifts' 131 27845 '1H chemical shifts' 134 27845 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 . . 2019-08-14 . original BMRB . 27845 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27317 'Solid-state NMR of HBV core protein at 17.5 kHz MAS' 27845 PDB 1QGT 'X-ray structure of HBV capsid' 27845 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27845 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31396521 _Citation.Full_citation . _Citation.Title ; 100 kHz MAS Proton-Detected NMR Spectroscopy of Hepatitis B Virus Capsids ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Mol. Biosci.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 58 _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 . _Citation.Page_last . _Citation.Year 2019 _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 Lauriane Lecoq . . . . 27845 1 2 Maarten Schledorn . . . . 27845 1 3 Shishan Wang . . . . 27845 1 4 Susanne Smith-Penzel . . . . 27845 1 5 Alexander Malar . . . . 27845 1 6 Morgane Callon . . . . 27845 1 7 Michael Nassal . . . . 27845 1 8 Beat Meier . . . . 27845 1 9 Anja Bockmann . . . . 27845 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '100 kHz' 27845 1 'Core protein' 27845 1 Cp149 27845 1 'Hepatitis B virus' 27845 1 'Magic Angle Spinning' 27845 1 capsid 27845 1 'proton detection' 27845 1 'solid-state NMR' 27845 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27845 _Assembly.ID 1 _Assembly.Name 'Hepatitis B Virus capsid' _Assembly.BMRB_code . _Assembly.Number_of_components 240 _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 4200000 _Assembly.Enzyme_commission_number . _Assembly.Details 'Capsid contains 240 copies of core protein (T4)' _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 Cp149 1 $Cp149 A . yes native no no . . . 27845 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1QGT . . X-ray . 'Cp149 T4 capsid' . 27845 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cp149 _Entity.Sf_category entity _Entity.Sf_framecode Cp149 _Entity.Entry_ID 27845 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cp149 _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 ; MDIDPYKEFGATVELLSFLP SDFFPSVRDLLDTASALYRE ALESPEHCSPHHTALRQAIL CWGELMTLATWVGVNLEDPA SRDLVVSYVNTNMGLKFRQL LWFHISCLTFGRETVIEYLV SFGVWIRTPPAYRPPNAPIL STLPETTVV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 149 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17777 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P03146 . 'Capsid protein' . . . . . . . . . . . . . . 27845 1 2 yes BMRB 27317 . . . . . . . . . . . . . . . . 27845 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Capsid assembly' 27845 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 1 MET . 27845 1 2 2 ASP . 27845 1 3 3 ILE . 27845 1 4 4 ASP . 27845 1 5 5 PRO . 27845 1 6 6 TYR . 27845 1 7 7 LYS . 27845 1 8 8 GLU . 27845 1 9 9 PHE . 27845 1 10 10 GLY . 27845 1 11 11 ALA . 27845 1 12 12 THR . 27845 1 13 13 VAL . 27845 1 14 14 GLU . 27845 1 15 15 LEU . 27845 1 16 16 LEU . 27845 1 17 17 SER . 27845 1 18 18 PHE . 27845 1 19 19 LEU . 27845 1 20 20 PRO . 27845 1 21 21 SER . 27845 1 22 22 ASP . 27845 1 23 23 PHE . 27845 1 24 24 PHE . 27845 1 25 25 PRO . 27845 1 26 26 SER . 27845 1 27 27 VAL . 27845 1 28 28 ARG . 27845 1 29 29 ASP . 27845 1 30 30 LEU . 27845 1 31 31 LEU . 27845 1 32 32 ASP . 27845 1 33 33 THR . 27845 1 34 34 ALA . 27845 1 35 35 SER . 27845 1 36 36 ALA . 27845 1 37 37 LEU . 27845 1 38 38 TYR . 27845 1 39 39 ARG . 27845 1 40 40 GLU . 27845 1 41 41 ALA . 27845 1 42 42 LEU . 27845 1 43 43 GLU . 27845 1 44 44 SER . 27845 1 45 45 PRO . 27845 1 46 46 GLU . 27845 1 47 47 HIS . 27845 1 48 48 CYS . 27845 1 49 49 SER . 27845 1 50 50 PRO . 27845 1 51 51 HIS . 27845 1 52 52 HIS . 27845 1 53 53 THR . 27845 1 54 54 ALA . 27845 1 55 55 LEU . 27845 1 56 56 ARG . 27845 1 57 57 GLN . 27845 1 58 58 ALA . 27845 1 59 59 ILE . 27845 1 60 60 LEU . 27845 1 61 61 CYS . 27845 1 62 62 TRP . 27845 1 63 63 GLY . 27845 1 64 64 GLU . 27845 1 65 65 LEU . 27845 1 66 66 MET . 27845 1 67 67 THR . 27845 1 68 68 LEU . 27845 1 69 69 ALA . 27845 1 70 70 THR . 27845 1 71 71 TRP . 27845 1 72 72 VAL . 27845 1 73 73 GLY . 27845 1 74 74 VAL . 27845 1 75 75 ASN . 27845 1 76 76 LEU . 27845 1 77 77 GLU . 27845 1 78 78 ASP . 27845 1 79 79 PRO . 27845 1 80 80 ALA . 27845 1 81 81 SER . 27845 1 82 82 ARG . 27845 1 83 83 ASP . 27845 1 84 84 LEU . 27845 1 85 85 VAL . 27845 1 86 86 VAL . 27845 1 87 87 SER . 27845 1 88 88 TYR . 27845 1 89 89 VAL . 27845 1 90 90 ASN . 27845 1 91 91 THR . 27845 1 92 92 ASN . 27845 1 93 93 MET . 27845 1 94 94 GLY . 27845 1 95 95 LEU . 27845 1 96 96 LYS . 27845 1 97 97 PHE . 27845 1 98 98 ARG . 27845 1 99 99 GLN . 27845 1 100 100 LEU . 27845 1 101 101 LEU . 27845 1 102 102 TRP . 27845 1 103 103 PHE . 27845 1 104 104 HIS . 27845 1 105 105 ILE . 27845 1 106 106 SER . 27845 1 107 107 CYS . 27845 1 108 108 LEU . 27845 1 109 109 THR . 27845 1 110 110 PHE . 27845 1 111 111 GLY . 27845 1 112 112 ARG . 27845 1 113 113 GLU . 27845 1 114 114 THR . 27845 1 115 115 VAL . 27845 1 116 116 ILE . 27845 1 117 117 GLU . 27845 1 118 118 TYR . 27845 1 119 119 LEU . 27845 1 120 120 VAL . 27845 1 121 121 SER . 27845 1 122 122 PHE . 27845 1 123 123 GLY . 27845 1 124 124 VAL . 27845 1 125 125 TRP . 27845 1 126 126 ILE . 27845 1 127 127 ARG . 27845 1 128 128 THR . 27845 1 129 129 PRO . 27845 1 130 130 PRO . 27845 1 131 131 ALA . 27845 1 132 132 TYR . 27845 1 133 133 ARG . 27845 1 134 134 PRO . 27845 1 135 135 PRO . 27845 1 136 136 ASN . 27845 1 137 137 ALA . 27845 1 138 138 PRO . 27845 1 139 139 ILE . 27845 1 140 140 LEU . 27845 1 141 141 SER . 27845 1 142 142 THR . 27845 1 143 143 LEU . 27845 1 144 144 PRO . 27845 1 145 145 GLU . 27845 1 146 146 THR . 27845 1 147 147 THR . 27845 1 148 148 VAL . 27845 1 149 149 VAL . 27845 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 . MET 1 1 27845 1 . ASP 2 2 27845 1 . ILE 3 3 27845 1 . ASP 4 4 27845 1 . PRO 5 5 27845 1 . TYR 6 6 27845 1 . LYS 7 7 27845 1 . GLU 8 8 27845 1 . PHE 9 9 27845 1 . GLY 10 10 27845 1 . ALA 11 11 27845 1 . THR 12 12 27845 1 . VAL 13 13 27845 1 . GLU 14 14 27845 1 . LEU 15 15 27845 1 . LEU 16 16 27845 1 . SER 17 17 27845 1 . PHE 18 18 27845 1 . LEU 19 19 27845 1 . PRO 20 20 27845 1 . SER 21 21 27845 1 . ASP 22 22 27845 1 . PHE 23 23 27845 1 . PHE 24 24 27845 1 . PRO 25 25 27845 1 . SER 26 26 27845 1 . VAL 27 27 27845 1 . ARG 28 28 27845 1 . ASP 29 29 27845 1 . LEU 30 30 27845 1 . LEU 31 31 27845 1 . ASP 32 32 27845 1 . THR 33 33 27845 1 . ALA 34 34 27845 1 . SER 35 35 27845 1 . ALA 36 36 27845 1 . LEU 37 37 27845 1 . TYR 38 38 27845 1 . ARG 39 39 27845 1 . GLU 40 40 27845 1 . ALA 41 41 27845 1 . LEU 42 42 27845 1 . GLU 43 43 27845 1 . SER 44 44 27845 1 . PRO 45 45 27845 1 . GLU 46 46 27845 1 . HIS 47 47 27845 1 . CYS 48 48 27845 1 . SER 49 49 27845 1 . PRO 50 50 27845 1 . HIS 51 51 27845 1 . HIS 52 52 27845 1 . THR 53 53 27845 1 . ALA 54 54 27845 1 . LEU 55 55 27845 1 . ARG 56 56 27845 1 . GLN 57 57 27845 1 . ALA 58 58 27845 1 . ILE 59 59 27845 1 . LEU 60 60 27845 1 . CYS 61 61 27845 1 . TRP 62 62 27845 1 . GLY 63 63 27845 1 . GLU 64 64 27845 1 . LEU 65 65 27845 1 . MET 66 66 27845 1 . THR 67 67 27845 1 . LEU 68 68 27845 1 . ALA 69 69 27845 1 . THR 70 70 27845 1 . TRP 71 71 27845 1 . VAL 72 72 27845 1 . GLY 73 73 27845 1 . VAL 74 74 27845 1 . ASN 75 75 27845 1 . LEU 76 76 27845 1 . GLU 77 77 27845 1 . ASP 78 78 27845 1 . PRO 79 79 27845 1 . ALA 80 80 27845 1 . SER 81 81 27845 1 . ARG 82 82 27845 1 . ASP 83 83 27845 1 . LEU 84 84 27845 1 . VAL 85 85 27845 1 . VAL 86 86 27845 1 . SER 87 87 27845 1 . TYR 88 88 27845 1 . VAL 89 89 27845 1 . ASN 90 90 27845 1 . THR 91 91 27845 1 . ASN 92 92 27845 1 . MET 93 93 27845 1 . GLY 94 94 27845 1 . LEU 95 95 27845 1 . LYS 96 96 27845 1 . PHE 97 97 27845 1 . ARG 98 98 27845 1 . GLN 99 99 27845 1 . LEU 100 100 27845 1 . LEU 101 101 27845 1 . TRP 102 102 27845 1 . PHE 103 103 27845 1 . HIS 104 104 27845 1 . ILE 105 105 27845 1 . SER 106 106 27845 1 . CYS 107 107 27845 1 . LEU 108 108 27845 1 . THR 109 109 27845 1 . PHE 110 110 27845 1 . GLY 111 111 27845 1 . ARG 112 112 27845 1 . GLU 113 113 27845 1 . THR 114 114 27845 1 . VAL 115 115 27845 1 . ILE 116 116 27845 1 . GLU 117 117 27845 1 . TYR 118 118 27845 1 . LEU 119 119 27845 1 . VAL 120 120 27845 1 . SER 121 121 27845 1 . PHE 122 122 27845 1 . GLY 123 123 27845 1 . VAL 124 124 27845 1 . TRP 125 125 27845 1 . ILE 126 126 27845 1 . ARG 127 127 27845 1 . THR 128 128 27845 1 . PRO 129 129 27845 1 . PRO 130 130 27845 1 . ALA 131 131 27845 1 . TYR 132 132 27845 1 . ARG 133 133 27845 1 . PRO 134 134 27845 1 . PRO 135 135 27845 1 . ASN 136 136 27845 1 . ALA 137 137 27845 1 . PRO 138 138 27845 1 . ILE 139 139 27845 1 . LEU 140 140 27845 1 . SER 141 141 27845 1 . THR 142 142 27845 1 . LEU 143 143 27845 1 . PRO 144 144 27845 1 . GLU 145 145 27845 1 . THR 146 146 27845 1 . THR 147 147 27845 1 . VAL 148 148 27845 1 . VAL 149 149 27845 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 27845 _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 $Cp149 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens 'genotype D subtype ayw' . . . . . . . . . . . . 27845 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 27845 _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 $Cp149 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a2 . . . 27845 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_protonated_Cp149 _Sample.Sf_category sample _Sample.Sf_framecode protonated_Cp149 _Sample.Entry_ID 27845 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details 'sedimented capsids' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 Cp149 '[U-100% 13C; U-100% 15N]' . . 1 $Cp149 . . 30 . . mg/mL . . . . 27845 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 27845 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27845 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details ; 0.7 mm rotor MAS 100 kHz ; 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 27845 1 pH 7.5 . pH 27845 1 pressure 1 . atm 27845 1 temperature 295 . K 27845 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27845 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27845 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27845 1 . processing 27845 1 stop_ save_ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 27845 _Software.ID 2 _Software.Type . _Software.Name CcpNmr _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27845 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27845 2 . 'peak picking' 27845 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27845 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 27845 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 27845 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 27845 _Experiment_list.ID 1 _Experiment_list.Details 'All spectra were recorded at 100 kHz MAS' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D hNH' no . . . . . . . . . . 1 $protonated_Cp149 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27845 1 2 '3D hCANH' no . . . . . . . . . . 1 $protonated_Cp149 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27845 1 3 '3D hCONH' no . . . . . . . . . . 1 $protonated_Cp149 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27845 1 4 '3D HNcoCA' no . . . . . . . . . . 1 $protonated_Cp149 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27845 1 5 '3D hncaCBCANH' no . . . . . . . . . . 1 $protonated_Cp149 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27845 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 27845 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Chemical shifts were referenced with DSS in the rotor' 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 . . . . . 27845 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'insert at center of experimental sample tube' . . . . 27845 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27845 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27845 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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 hNH' . . . 27845 1 2 '3D hCANH' . . . 27845 1 3 '3D hCONH' . . . 27845 1 5 '3D hncaCBCANH' . . . 27845 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 2 $CcpNmr . . 27845 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 172.313 0.000 . 1 . . . . . 1 Met C . 27845 1 2 . 1 1 1 1 MET CA C 13 55.663 0.000 . 1 . . . . . 1 Met CA . 27845 1 3 . 1 1 2 2 ASP H H 1 9.937 0.005 . 1 . . . . . 2 Asp H . 27845 1 4 . 1 1 2 2 ASP C C 13 173.711 0.000 . 1 . . . . . 2 Asp C . 27845 1 5 . 1 1 2 2 ASP CA C 13 53.156 0.000 . 1 . . . . . 2 Asp CA . 27845 1 6 . 1 1 2 2 ASP N N 15 127.565 0.045 . 1 . . . . . 2 Asp N . 27845 1 7 . 1 1 3 3 ILE H H 1 8.109 0.012 . 1 . . . . . 3 Ile H . 27845 1 8 . 1 1 3 3 ILE C C 13 174.134 0.000 . 1 . . . . . 3 Ile C . 27845 1 9 . 1 1 3 3 ILE CA C 13 59.352 0.000 . 1 . . . . . 3 Ile CA . 27845 1 10 . 1 1 3 3 ILE CB C 13 39.436 0.000 . 1 . . . . . 3 Ile CB . 27845 1 11 . 1 1 3 3 ILE N N 15 123.109 0.040 . 1 . . . . . 3 Ile N . 27845 1 12 . 1 1 4 4 ASP H H 1 9.589 0.003 . 1 . . . . . 4 Asp H . 27845 1 13 . 1 1 4 4 ASP CA C 13 49.726 0.000 . 1 . . . . . 4 Asp CA . 27845 1 14 . 1 1 4 4 ASP N N 15 131.001 0.060 . 1 . . . . . 4 Asp N . 27845 1 15 . 1 1 5 5 PRO C C 13 176.639 0.000 . 1 . . . . . 5 Pro C . 27845 1 16 . 1 1 5 5 PRO CA C 13 63.362 0.000 . 1 . . . . . 5 Pro CA . 27845 1 17 . 1 1 6 6 TYR H H 1 8.894 0.003 . 1 . . . . . 6 Tyr H . 27845 1 18 . 1 1 6 6 TYR C C 13 177.892 0.000 . 1 . . . . . 6 Tyr C . 27845 1 19 . 1 1 6 6 TYR CA C 13 57.997 0.000 . 1 . . . . . 6 Tyr CA . 27845 1 20 . 1 1 6 6 TYR N N 15 116.763 0.042 . 1 . . . . . 6 Tyr N . 27845 1 21 . 1 1 7 7 LYS H H 1 7.349 0.007 . 1 . . . . . 7 Lys H . 27845 1 22 . 1 1 7 7 LYS C C 13 180.988 0.000 . 1 . . . . . 7 Lys C . 27845 1 23 . 1 1 7 7 LYS CA C 13 60.035 0.000 . 1 . . . . . 7 Lys CA . 27845 1 24 . 1 1 7 7 LYS N N 15 125.757 0.009 . 1 . . . . . 7 Lys N . 27845 1 25 . 1 1 8 8 GLU H H 1 9.603 0.016 . 1 . . . . . 8 Glu H . 27845 1 26 . 1 1 8 8 GLU CA C 13 57.225 0.000 . 1 . . . . . 8 Glu CA . 27845 1 27 . 1 1 8 8 GLU N N 15 117.369 0.074 . 1 . . . . . 8 Glu N . 27845 1 28 . 1 1 9 9 PHE H H 1 7.594 0.002 . 1 . . . . . 9 Phe H . 27845 1 29 . 1 1 9 9 PHE C C 13 174.894 0.000 . 1 . . . . . 9 Phe C . 27845 1 30 . 1 1 9 9 PHE CA C 13 57.671 0.000 . 1 . . . . . 9 Phe CA . 27845 1 31 . 1 1 9 9 PHE N N 15 116.975 0.002 . 1 . . . . . 9 Phe N . 27845 1 32 . 1 1 10 10 GLY H H 1 7.782 0.019 . 1 . . . . . 10 Gly H . 27845 1 33 . 1 1 10 10 GLY C C 13 173.239 0.000 . 1 . . . . . 10 Gly C . 27845 1 34 . 1 1 10 10 GLY CA C 13 45.792 0.000 . 1 . . . . . 10 Gly CA . 27845 1 35 . 1 1 10 10 GLY N N 15 105.326 0.109 . 1 . . . . . 10 Gly N . 27845 1 36 . 1 1 11 11 ALA H H 1 7.672 0.013 . 1 . . . . . 11 Ala H . 27845 1 37 . 1 1 11 11 ALA C C 13 172.957 0.000 . 1 . . . . . 11 Ala C . 27845 1 38 . 1 1 11 11 ALA CA C 13 48.871 0.000 . 1 . . . . . 11 Ala CA . 27845 1 39 . 1 1 11 11 ALA N N 15 120.444 0.012 . 1 . . . . . 11 Ala N . 27845 1 40 . 1 1 12 12 THR H H 1 6.426 0.042 . 1 . . . . . 12 Thr H . 27845 1 41 . 1 1 12 12 THR C C 13 175.998 0.000 . 1 . . . . . 12 Thr C . 27845 1 42 . 1 1 12 12 THR CA C 13 59.010 0.000 . 1 . . . . . 12 Thr CA . 27845 1 43 . 1 1 12 12 THR N N 15 103.678 0.102 . 1 . . . . . 12 Thr N . 27845 1 44 . 1 1 13 13 VAL H H 1 11.070 0.014 . 1 . . . . . 13 Val H . 27845 1 45 . 1 1 13 13 VAL C C 13 178.622 0.000 . 1 . . . . . 13 Val C . 27845 1 46 . 1 1 13 13 VAL CA C 13 66.672 0.000 . 1 . . . . . 13 Val CA . 27845 1 47 . 1 1 13 13 VAL N N 15 124.052 0.043 . 1 . . . . . 13 Val N . 27845 1 48 . 1 1 14 14 GLU H H 1 8.369 0.002 . 1 . . . . . 14 Glu H . 27845 1 49 . 1 1 14 14 GLU C C 13 178.549 0.000 . 1 . . . . . 14 Glu C . 27845 1 50 . 1 1 14 14 GLU CA C 13 60.117 0.000 . 1 . . . . . 14 Glu CA . 27845 1 51 . 1 1 14 14 GLU CB C 13 28.665 0.000 . 1 . . . . . 14 Glu CB . 27845 1 52 . 1 1 14 14 GLU N N 15 120.471 0.009 . 1 . . . . . 14 Glu N . 27845 1 53 . 1 1 15 15 LEU H H 1 7.710 0.020 . 1 . . . . . 15 Leu H . 27845 1 54 . 1 1 15 15 LEU CA C 13 57.099 0.000 . 1 . . . . . 15 Leu CA . 27845 1 55 . 1 1 15 15 LEU N N 15 121.530 0.061 . 1 . . . . . 15 Leu N . 27845 1 56 . 1 1 16 16 LEU C C 13 179.785 0.000 . 1 . . . . . 16 Leu C . 27845 1 57 . 1 1 16 16 LEU CA C 13 55.628 0.000 . 1 . . . . . 16 Leu CA . 27845 1 58 . 1 1 17 17 SER H H 1 7.690 0.000 . 1 . . . . . 17 Ser H . 27845 1 59 . 1 1 17 17 SER C C 13 173.784 0.000 . 1 . . . . . 17 Ser C . 27845 1 60 . 1 1 17 17 SER CA C 13 60.460 0.000 . 1 . . . . . 17 Ser CA . 27845 1 61 . 1 1 17 17 SER N N 15 113.231 0.158 . 1 . . . . . 17 Ser N . 27845 1 62 . 1 1 18 18 PHE H H 1 7.669 0.027 . 1 . . . . . 18 Phe H . 27845 1 63 . 1 1 18 18 PHE CA C 13 57.690 0.000 . 1 . . . . . 18 Phe CA . 27845 1 64 . 1 1 18 18 PHE N N 15 121.460 0.050 . 1 . . . . . 18 Phe N . 27845 1 65 . 1 1 20 20 PRO C C 13 177.530 0.000 . 1 . . . . . 20 Pro C . 27845 1 66 . 1 1 20 20 PRO CA C 13 61.683 0.000 . 1 . . . . . 20 Pro CA . 27845 1 67 . 1 1 21 21 SER H H 1 8.803 0.009 . 1 . . . . . 21 Ser H . 27845 1 68 . 1 1 21 21 SER C C 13 174.408 0.000 . 1 . . . . . 21 Ser C . 27845 1 69 . 1 1 21 21 SER CA C 13 61.663 0.000 . 1 . . . . . 21 Ser CA . 27845 1 70 . 1 1 21 21 SER N N 15 116.509 0.040 . 1 . . . . . 21 Ser N . 27845 1 71 . 1 1 22 22 ASP H H 1 8.116 0.002 . 1 . . . . . 22 Asp H . 27845 1 72 . 1 1 22 22 ASP C C 13 176.342 0.000 . 1 . . . . . 22 Asp C . 27845 1 73 . 1 1 22 22 ASP CA C 13 52.862 0.000 . 1 . . . . . 22 Asp CA . 27845 1 74 . 1 1 22 22 ASP CB C 13 39.056 0.000 . 1 . . . . . 22 Asp CB . 27845 1 75 . 1 1 22 22 ASP N N 15 114.807 0.083 . 1 . . . . . 22 Asp N . 27845 1 76 . 1 1 23 23 PHE H H 1 7.672 0.030 . 1 . . . . . 23 Phe H . 27845 1 77 . 1 1 23 23 PHE C C 13 173.912 0.000 . 1 . . . . . 23 Phe C . 27845 1 78 . 1 1 23 23 PHE CA C 13 59.220 0.000 . 1 . . . . . 23 Phe CA . 27845 1 79 . 1 1 23 23 PHE N N 15 119.264 0.043 . 1 . . . . . 23 Phe N . 27845 1 80 . 1 1 24 24 PHE H H 1 6.161 0.013 . 1 . . . . . 24 Phe H . 27845 1 81 . 1 1 24 24 PHE CA C 13 57.478 0.000 . 1 . . . . . 24 Phe CA . 27845 1 82 . 1 1 24 24 PHE N N 15 113.161 0.101 . 1 . . . . . 24 Phe N . 27845 1 83 . 1 1 25 25 PRO C C 13 173.630 0.000 . 1 . . . . . 25 Pro C . 27845 1 84 . 1 1 25 25 PRO CA C 13 61.790 0.000 . 1 . . . . . 25 Pro CA . 27845 1 85 . 1 1 26 26 SER H H 1 8.780 0.001 . 1 . . . . . 26 Ser H . 27845 1 86 . 1 1 26 26 SER C C 13 173.902 0.000 . 1 . . . . . 26 Ser C . 27845 1 87 . 1 1 26 26 SER CA C 13 57.009 0.000 . 1 . . . . . 26 Ser CA . 27845 1 88 . 1 1 26 26 SER N N 15 115.849 0.005 . 1 . . . . . 26 Ser N . 27845 1 89 . 1 1 27 27 VAL H H 1 8.667 0.019 . 1 . . . . . 27 Val H . 27845 1 90 . 1 1 27 27 VAL C C 13 177.256 0.000 . 1 . . . . . 27 Val C . 27845 1 91 . 1 1 27 27 VAL CA C 13 67.763 0.000 . 1 . . . . . 27 Val CA . 27845 1 92 . 1 1 27 27 VAL N N 15 119.911 0.026 . 1 . . . . . 27 Val N . 27845 1 93 . 1 1 28 28 ARG H H 1 8.232 0.014 . 1 . . . . . 28 Arg H . 27845 1 94 . 1 1 28 28 ARG HE H 1 7.388 0.000 . 1 . . . . . 28 Arg HE . 27845 1 95 . 1 1 28 28 ARG C C 13 177.923 0.000 . 1 . . . . . 28 Arg C . 27845 1 96 . 1 1 28 28 ARG CA C 13 58.964 0.000 . 1 . . . . . 28 Arg CA . 27845 1 97 . 1 1 28 28 ARG N N 15 117.490 0.150 . 1 . . . . . 28 Arg N . 27845 1 98 . 1 1 28 28 ARG NE N 15 86.043 0.000 . 1 . . . . . 28 Arg NE . 27845 1 99 . 1 1 29 29 ASP H H 1 7.783 0.017 . 1 . . . . . 29 Asp H . 27845 1 100 . 1 1 29 29 ASP CA C 13 57.350 0.000 . 1 . . . . . 29 Asp CA . 27845 1 101 . 1 1 29 29 ASP CB C 13 39.392 0.000 . 1 . . . . . 29 Asp CB . 27845 1 102 . 1 1 29 29 ASP N N 15 118.567 0.111 . 1 . . . . . 29 Asp N . 27845 1 103 . 1 1 30 30 LEU C C 13 178.706 0.000 . 1 . . . . . 30 Leu C . 27845 1 104 . 1 1 30 30 LEU CA C 13 57.970 0.000 . 1 . . . . . 30 Leu CA . 27845 1 105 . 1 1 31 31 LEU H H 1 9.091 0.005 . 1 . . . . . 31 Leu H . 27845 1 106 . 1 1 31 31 LEU C C 13 180.287 0.000 . 1 . . . . . 31 Leu C . 27845 1 107 . 1 1 31 31 LEU CA C 13 58.190 0.000 . 1 . . . . . 31 Leu CA . 27845 1 108 . 1 1 31 31 LEU N N 15 121.884 0.124 . 1 . . . . . 31 Leu N . 27845 1 109 . 1 1 32 32 ASP H H 1 8.685 0.003 . 1 . . . . . 32 Asp H . 27845 1 110 . 1 1 32 32 ASP C C 13 179.602 0.000 . 1 . . . . . 32 Asp C . 27845 1 111 . 1 1 32 32 ASP CA C 13 57.290 0.000 . 1 . . . . . 32 Asp CA . 27845 1 112 . 1 1 32 32 ASP N N 15 120.830 0.122 . 1 . . . . . 32 Asp N . 27845 1 113 . 1 1 33 33 THR H H 1 7.916 0.009 . 1 . . . . . 33 Thr H . 27845 1 114 . 1 1 33 33 THR C C 13 175.568 0.000 . 1 . . . . . 33 Thr C . 27845 1 115 . 1 1 33 33 THR CA C 13 67.719 0.000 . 1 . . . . . 33 Thr CA . 27845 1 116 . 1 1 33 33 THR N N 15 119.197 0.042 . 1 . . . . . 33 Thr N . 27845 1 117 . 1 1 34 34 ALA H H 1 8.605 0.027 . 1 . . . . . 34 Ala H . 27845 1 118 . 1 1 34 34 ALA C C 13 179.003 0.000 . 1 . . . . . 34 Ala C . 27845 1 119 . 1 1 34 34 ALA CA C 13 55.331 0.000 . 1 . . . . . 34 Ala CA . 27845 1 120 . 1 1 34 34 ALA N N 15 122.602 0.177 . 1 . . . . . 34 Ala N . 27845 1 121 . 1 1 35 35 SER H H 1 8.338 0.025 . 1 . . . . . 35 Ser H . 27845 1 122 . 1 1 35 35 SER C C 13 176.500 0.000 . 1 . . . . . 35 Ser C . 27845 1 123 . 1 1 35 35 SER CA C 13 60.769 0.000 . 1 . . . . . 35 Ser CA . 27845 1 124 . 1 1 35 35 SER N N 15 110.845 0.131 . 1 . . . . . 35 Ser N . 27845 1 125 . 1 1 36 36 ALA H H 1 8.041 0.008 . 1 . . . . . 36 Ala H . 27845 1 126 . 1 1 36 36 ALA C C 13 178.908 0.000 . 1 . . . . . 36 Ala C . 27845 1 127 . 1 1 36 36 ALA CA C 13 54.601 0.000 . 1 . . . . . 36 Ala CA . 27845 1 128 . 1 1 36 36 ALA N N 15 120.894 0.120 . 1 . . . . . 36 Ala N . 27845 1 129 . 1 1 37 37 LEU H H 1 7.526 0.001 . 1 . . . . . 37 Leu H . 27845 1 130 . 1 1 37 37 LEU C C 13 178.578 0.000 . 1 . . . . . 37 Leu C . 27845 1 131 . 1 1 37 37 LEU CA C 13 55.563 0.000 . 1 . . . . . 37 Leu CA . 27845 1 132 . 1 1 37 37 LEU N N 15 111.016 0.191 . 1 . . . . . 37 Leu N . 27845 1 133 . 1 1 38 38 TYR H H 1 7.846 0.024 . 1 . . . . . 38 Tyr H . 27845 1 134 . 1 1 38 38 TYR C C 13 175.945 0.000 . 1 . . . . . 38 Tyr C . 27845 1 135 . 1 1 38 38 TYR CA C 13 57.252 0.000 . 1 . . . . . 38 Tyr CA . 27845 1 136 . 1 1 38 38 TYR CB C 13 39.363 0.000 . 1 . . . . . 38 Tyr CB . 27845 1 137 . 1 1 38 38 TYR N N 15 113.153 0.063 . 1 . . . . . 38 Tyr N . 27845 1 138 . 1 1 39 39 ARG H H 1 7.617 0.019 . 1 . . . . . 39 Arg H . 27845 1 139 . 1 1 39 39 ARG HE H 1 7.683 0.000 . 1 . . . . . 39 Arg HE . 27845 1 140 . 1 1 39 39 ARG HH11 H 1 6.372 0.000 . 1 . . . . . 39 Arg HH11 . 27845 1 141 . 1 1 39 39 ARG C C 13 177.075 0.000 . 1 . . . . . 39 Arg C . 27845 1 142 . 1 1 39 39 ARG CA C 13 61.773 0.000 . 1 . . . . . 39 Arg CA . 27845 1 143 . 1 1 39 39 ARG N N 15 121.631 0.084 . 1 . . . . . 39 Arg N . 27845 1 144 . 1 1 39 39 ARG NE N 15 83.912 0.000 . 1 . . . . . 39 Arg NE . 27845 1 145 . 1 1 39 39 ARG NH1 N 15 71.545 0.000 . 1 . . . . . 39 Arg NH1 . 27845 1 146 . 1 1 40 40 GLU H H 1 8.636 0.005 . 1 . . . . . 40 Glu H . 27845 1 147 . 1 1 40 40 GLU C C 13 179.526 0.000 . 1 . . . . . 40 Glu C . 27845 1 148 . 1 1 40 40 GLU CA C 13 59.868 0.000 . 1 . . . . . 40 Glu CA . 27845 1 149 . 1 1 40 40 GLU N N 15 116.064 0.072 . 1 . . . . . 40 Glu N . 27845 1 150 . 1 1 41 41 ALA H H 1 8.147 0.024 . 1 . . . . . 41 Ala H . 27845 1 151 . 1 1 41 41 ALA C C 13 182.639 0.000 . 1 . . . . . 41 Ala C . 27845 1 152 . 1 1 41 41 ALA CA C 13 54.748 0.000 . 1 . . . . . 41 Ala CA . 27845 1 153 . 1 1 41 41 ALA CB C 13 18.899 0.000 . 1 . . . . . 41 Ala CB . 27845 1 154 . 1 1 41 41 ALA N N 15 120.611 0.097 . 1 . . . . . 41 Ala N . 27845 1 155 . 1 1 42 42 LEU H H 1 9.273 0.015 . 1 . . . . . 42 Leu H . 27845 1 156 . 1 1 42 42 LEU C C 13 179.510 0.000 . 1 . . . . . 42 Leu C . 27845 1 157 . 1 1 42 42 LEU CA C 13 58.497 0.000 . 1 . . . . . 42 Leu CA . 27845 1 158 . 1 1 42 42 LEU N N 15 119.650 0.055 . 1 . . . . . 42 Leu N . 27845 1 159 . 1 1 43 43 GLU H H 1 8.469 0.016 . 1 . . . . . 43 Glu H . 27845 1 160 . 1 1 43 43 GLU C C 13 175.139 0.000 . 1 . . . . . 43 Glu C . 27845 1 161 . 1 1 43 43 GLU CA C 13 57.385 0.000 . 1 . . . . . 43 Glu CA . 27845 1 162 . 1 1 43 43 GLU N N 15 118.514 0.034 . 1 . . . . . 43 Glu N . 27845 1 163 . 1 1 44 44 SER H H 1 7.291 0.034 . 1 . . . . . 44 Ser H . 27845 1 164 . 1 1 44 44 SER CA C 13 57.831 0.000 . 1 . . . . . 44 Ser CA . 27845 1 165 . 1 1 44 44 SER CB C 13 63.458 0.000 . 1 . . . . . 44 Ser CB . 27845 1 166 . 1 1 44 44 SER N N 15 116.091 0.104 . 1 . . . . . 44 Ser N . 27845 1 167 . 1 1 45 45 PRO C C 13 174.839 0.000 . 1 . . . . . 45 Pro C . 27845 1 168 . 1 1 45 45 PRO CA C 13 62.353 0.000 . 1 . . . . . 45 Pro CA . 27845 1 169 . 1 1 46 46 GLU H H 1 7.530 0.004 . 1 . . . . . 46 Glu H . 27845 1 170 . 1 1 46 46 GLU C C 13 175.932 0.000 . 1 . . . . . 46 Glu C . 27845 1 171 . 1 1 46 46 GLU CA C 13 54.120 0.000 . 1 . . . . . 46 Glu CA . 27845 1 172 . 1 1 46 46 GLU CB C 13 30.973 0.000 . 1 . . . . . 46 Glu CB . 27845 1 173 . 1 1 46 46 GLU N N 15 117.820 0.052 . 1 . . . . . 46 Glu N . 27845 1 174 . 1 1 47 47 HIS H H 1 8.265 0.018 . 1 . . . . . 47 His H . 27845 1 175 . 1 1 47 47 HIS C C 13 178.398 0.000 . 1 . . . . . 47 His C . 27845 1 176 . 1 1 47 47 HIS CA C 13 59.334 0.000 . 1 . . . . . 47 His CA . 27845 1 177 . 1 1 47 47 HIS N N 15 120.128 0.156 . 1 . . . . . 47 His N . 27845 1 178 . 1 1 48 48 CYS H H 1 8.730 0.025 . 1 . . . . . 48 Cys H . 27845 1 179 . 1 1 48 48 CYS C C 13 174.973 0.000 . 1 . . . . . 48 Cys C . 27845 1 180 . 1 1 48 48 CYS CA C 13 65.228 0.000 . 1 . . . . . 48 Cys CA . 27845 1 181 . 1 1 48 48 CYS CB C 13 22.711 0.000 . 1 . . . . . 48 Cys CB . 27845 1 182 . 1 1 48 48 CYS N N 15 108.165 0.159 . 1 . . . . . 48 Cys N . 27845 1 183 . 1 1 49 49 SER H H 1 8.766 0.004 . 1 . . . . . 49 Ser H . 27845 1 184 . 1 1 49 49 SER CA C 13 59.268 0.000 . 1 . . . . . 49 Ser CA . 27845 1 185 . 1 1 49 49 SER N N 15 118.841 0.012 . 1 . . . . . 49 Ser N . 27845 1 186 . 1 1 50 50 PRO C C 13 178.818 0.000 . 1 . . . . . 50 Pro C . 27845 1 187 . 1 1 50 50 PRO CA C 13 64.805 0.000 . 1 . . . . . 50 Pro CA . 27845 1 188 . 1 1 51 51 HIS H H 1 7.533 0.011 . 1 . . . . . 51 His H . 27845 1 189 . 1 1 51 51 HIS C C 13 177.621 0.000 . 1 . . . . . 51 His C . 27845 1 190 . 1 1 51 51 HIS CA C 13 59.087 0.000 . 1 . . . . . 51 His CA . 27845 1 191 . 1 1 51 51 HIS N N 15 113.899 0.040 . 1 . . . . . 51 His N . 27845 1 192 . 1 1 52 52 HIS H H 1 7.983 0.001 . 1 . . . . . 52 His H . 27845 1 193 . 1 1 52 52 HIS C C 13 178.040 0.000 . 1 . . . . . 52 His C . 27845 1 194 . 1 1 52 52 HIS CA C 13 61.453 0.000 . 1 . . . . . 52 His CA . 27845 1 195 . 1 1 52 52 HIS N N 15 118.801 0.026 . 1 . . . . . 52 His N . 27845 1 196 . 1 1 53 53 THR H H 1 8.219 0.004 . 1 . . . . . 53 Thr H . 27845 1 197 . 1 1 53 53 THR C C 13 177.185 0.000 . 1 . . . . . 53 Thr C . 27845 1 198 . 1 1 53 53 THR CA C 13 68.052 0.000 . 1 . . . . . 53 Thr CA . 27845 1 199 . 1 1 53 53 THR CB C 13 69.295 0.000 . 1 . . . . . 53 Thr CB . 27845 1 200 . 1 1 53 53 THR N N 15 117.393 0.076 . 1 . . . . . 53 Thr N . 27845 1 201 . 1 1 54 54 ALA H H 1 8.124 0.019 . 1 . . . . . 54 Ala H . 27845 1 202 . 1 1 54 54 ALA C C 13 179.180 0.000 . 1 . . . . . 54 Ala C . 27845 1 203 . 1 1 54 54 ALA CA C 13 56.341 0.000 . 1 . . . . . 54 Ala CA . 27845 1 204 . 1 1 54 54 ALA N N 15 122.987 0.028 . 1 . . . . . 54 Ala N . 27845 1 205 . 1 1 55 55 LEU H H 1 8.083 0.035 . 1 . . . . . 55 Leu H . 27845 1 206 . 1 1 55 55 LEU C C 13 178.628 0.000 . 1 . . . . . 55 Leu C . 27845 1 207 . 1 1 55 55 LEU CA C 13 57.778 0.000 . 1 . . . . . 55 Leu CA . 27845 1 208 . 1 1 55 55 LEU N N 15 117.364 0.079 . 1 . . . . . 55 Leu N . 27845 1 209 . 1 1 56 56 ARG H H 1 8.635 0.016 . 1 . . . . . 56 Arg H . 27845 1 210 . 1 1 56 56 ARG HE H 1 8.046 0.000 . 1 . . . . . 56 Arg HE . 27845 1 211 . 1 1 56 56 ARG HH11 H 1 7.563 0.000 . 1 . . . . . 56 Arg HH11 . 27845 1 212 . 1 1 56 56 ARG HH12 H 1 6.814 0.000 . 1 . . . . . 56 Arg HH12 . 27845 1 213 . 1 1 56 56 ARG HH21 H 1 6.652 0.000 . 1 . . . . . 56 Arg HH21 . 27845 1 214 . 1 1 56 56 ARG C C 13 177.501 0.000 . 1 . . . . . 56 Arg C . 27845 1 215 . 1 1 56 56 ARG CA C 13 60.553 0.000 . 1 . . . . . 56 Arg CA . 27845 1 216 . 1 1 56 56 ARG N N 15 117.061 0.051 . 1 . . . . . 56 Arg N . 27845 1 217 . 1 1 56 56 ARG NE N 15 89.323 0.000 . 1 . . . . . 56 Arg NE . 27845 1 218 . 1 1 56 56 ARG NH1 N 15 74.641 0.017 . 1 . . . . . 56 Arg NH1 . 27845 1 219 . 1 1 56 56 ARG NH2 N 15 70.280 0.000 . 1 . . . . . 56 Arg NH2 . 27845 1 220 . 1 1 57 57 GLN H H 1 7.222 0.019 . 1 . . . . . 57 Gln H . 27845 1 221 . 1 1 57 57 GLN C C 13 178.621 0.000 . 1 . . . . . 57 Gln C . 27845 1 222 . 1 1 57 57 GLN CA C 13 57.270 0.000 . 1 . . . . . 57 Gln CA . 27845 1 223 . 1 1 57 57 GLN N N 15 112.791 0.061 . 1 . . . . . 57 Gln N . 27845 1 224 . 1 1 58 58 ALA H H 1 8.236 0.026 . 1 . . . . . 58 Ala H . 27845 1 225 . 1 1 58 58 ALA C C 13 179.168 0.000 . 1 . . . . . 58 Ala C . 27845 1 226 . 1 1 58 58 ALA CA C 13 56.040 0.000 . 1 . . . . . 58 Ala CA . 27845 1 227 . 1 1 58 58 ALA N N 15 119.647 0.025 . 1 . . . . . 58 Ala N . 27845 1 228 . 1 1 59 59 ILE H H 1 8.988 0.016 . 1 . . . . . 59 Ile H . 27845 1 229 . 1 1 59 59 ILE C C 13 179.251 0.000 . 1 . . . . . 59 Ile C . 27845 1 230 . 1 1 59 59 ILE CA C 13 66.197 0.000 . 1 . . . . . 59 Ile CA . 27845 1 231 . 1 1 59 59 ILE N N 15 118.229 0.008 . 1 . . . . . 59 Ile N . 27845 1 232 . 1 1 60 60 LEU H H 1 7.922 0.001 . 1 . . . . . 60 Leu H . 27845 1 233 . 1 1 60 60 LEU C C 13 180.385 0.000 . 1 . . . . . 60 Leu C . 27845 1 234 . 1 1 60 60 LEU CA C 13 57.797 0.000 . 1 . . . . . 60 Leu CA . 27845 1 235 . 1 1 60 60 LEU N N 15 121.581 0.033 . 1 . . . . . 60 Leu N . 27845 1 236 . 1 1 61 61 CYS H H 1 8.841 0.019 . 1 . . . . . 61 Cys H . 27845 1 237 . 1 1 61 61 CYS C C 13 176.492 0.000 . 1 . . . . . 61 Cys C . 27845 1 238 . 1 1 61 61 CYS CA C 13 63.295 0.000 . 1 . . . . . 61 Cys CA . 27845 1 239 . 1 1 61 61 CYS N N 15 120.097 0.048 . 1 . . . . . 61 Cys N . 27845 1 240 . 1 1 62 62 TRP H H 1 8.579 0.004 . 1 . . . . . 62 Trp H . 27845 1 241 . 1 1 62 62 TRP HE1 H 1 10.148 0.003 . 1 . . . . . 62 Trp HE1 . 27845 1 242 . 1 1 62 62 TRP C C 13 178.091 0.000 . 1 . . . . . 62 Trp C . 27845 1 243 . 1 1 62 62 TRP CA C 13 60.208 0.000 . 1 . . . . . 62 Trp CA . 27845 1 244 . 1 1 62 62 TRP CD1 C 13 126.097 0.000 . 1 . . . . . 62 Trp CD1 . 27845 1 245 . 1 1 62 62 TRP N N 15 120.457 0.019 . 1 . . . . . 62 Trp N . 27845 1 246 . 1 1 62 62 TRP NE1 N 15 132.220 0.022 . 1 . . . . . 62 Trp NE1 . 27845 1 247 . 1 1 63 63 GLY H H 1 8.355 0.025 . 1 . . . . . 63 Gly H . 27845 1 248 . 1 1 63 63 GLY C C 13 177.507 0.000 . 1 . . . . . 63 Gly C . 27845 1 249 . 1 1 63 63 GLY CA C 13 47.412 0.000 . 1 . . . . . 63 Gly CA . 27845 1 250 . 1 1 63 63 GLY N N 15 104.756 0.107 . 1 . . . . . 63 Gly N . 27845 1 251 . 1 1 64 64 GLU H H 1 7.944 0.011 . 1 . . . . . 64 Glu H . 27845 1 252 . 1 1 64 64 GLU C C 13 180.411 0.000 . 1 . . . . . 64 Glu C . 27845 1 253 . 1 1 64 64 GLU CA C 13 58.047 0.000 . 1 . . . . . 64 Glu CA . 27845 1 254 . 1 1 64 64 GLU N N 15 120.586 0.008 . 1 . . . . . 64 Glu N . 27845 1 255 . 1 1 65 65 LEU H H 1 8.363 0.021 . 1 . . . . . 65 Leu H . 27845 1 256 . 1 1 65 65 LEU C C 13 178.532 0.000 . 1 . . . . . 65 Leu C . 27845 1 257 . 1 1 65 65 LEU CA C 13 57.344 0.000 . 1 . . . . . 65 Leu CA . 27845 1 258 . 1 1 65 65 LEU N N 15 124.600 0.028 . 1 . . . . . 65 Leu N . 27845 1 259 . 1 1 66 66 MET H H 1 8.473 0.004 . 1 . . . . . 66 Met H . 27845 1 260 . 1 1 66 66 MET C C 13 180.050 0.000 . 1 . . . . . 66 Met C . 27845 1 261 . 1 1 66 66 MET CA C 13 56.865 0.000 . 1 . . . . . 66 Met CA . 27845 1 262 . 1 1 66 66 MET N N 15 120.054 0.160 . 1 . . . . . 66 Met N . 27845 1 263 . 1 1 67 67 THR H H 1 8.237 0.008 . 1 . . . . . 67 Thr H . 27845 1 264 . 1 1 67 67 THR C C 13 176.516 0.000 . 1 . . . . . 67 Thr C . 27845 1 265 . 1 1 67 67 THR CA C 13 67.003 0.000 . 1 . . . . . 67 Thr CA . 27845 1 266 . 1 1 67 67 THR N N 15 121.285 0.014 . 1 . . . . . 67 Thr N . 27845 1 267 . 1 1 68 68 LEU H H 1 7.975 0.025 . 1 . . . . . 68 Leu H . 27845 1 268 . 1 1 68 68 LEU C C 13 177.366 0.000 . 1 . . . . . 68 Leu C . 27845 1 269 . 1 1 68 68 LEU CA C 13 58.448 0.000 . 1 . . . . . 68 Leu CA . 27845 1 270 . 1 1 68 68 LEU CB C 13 39.794 0.000 . 1 . . . . . 68 Leu CB . 27845 1 271 . 1 1 68 68 LEU N N 15 124.613 0.016 . 1 . . . . . 68 Leu N . 27845 1 272 . 1 1 69 69 ALA H H 1 8.586 0.010 . 1 . . . . . 69 Ala H . 27845 1 273 . 1 1 69 69 ALA C C 13 180.205 0.000 . 1 . . . . . 69 Ala C . 27845 1 274 . 1 1 69 69 ALA CA C 13 55.548 0.000 . 1 . . . . . 69 Ala CA . 27845 1 275 . 1 1 69 69 ALA CB C 13 17.065 0.000 . 1 . . . . . 69 Ala CB . 27845 1 276 . 1 1 69 69 ALA N N 15 121.809 0.093 . 1 . . . . . 69 Ala N . 27845 1 277 . 1 1 70 70 THR H H 1 8.356 0.011 . 1 . . . . . 70 Thr H . 27845 1 278 . 1 1 70 70 THR C C 13 176.216 0.000 . 1 . . . . . 70 Thr C . 27845 1 279 . 1 1 70 70 THR CA C 13 66.112 0.000 . 1 . . . . . 70 Thr CA . 27845 1 280 . 1 1 70 70 THR CB C 13 68.670 0.000 . 1 . . . . . 70 Thr CB . 27845 1 281 . 1 1 70 70 THR N N 15 117.360 0.125 . 1 . . . . . 70 Thr N . 27845 1 282 . 1 1 71 71 TRP H H 1 8.845 0.018 . 1 . . . . . 71 Trp H . 27845 1 283 . 1 1 71 71 TRP HE1 H 1 10.224 0.006 . 1 . . . . . 71 Trp HE1 . 27845 1 284 . 1 1 71 71 TRP C C 13 180.837 0.000 . 1 . . . . . 71 Trp C . 27845 1 285 . 1 1 71 71 TRP CA C 13 62.429 0.000 . 1 . . . . . 71 Trp CA . 27845 1 286 . 1 1 71 71 TRP CD2 C 13 127.302 0.000 . 1 . . . . . 71 Trp CD2 . 27845 1 287 . 1 1 71 71 TRP CE2 C 13 134.374 0.000 . 1 . . . . . 71 Trp CE2 . 27845 1 288 . 1 1 71 71 TRP N N 15 125.340 0.142 . 1 . . . . . 71 Trp N . 27845 1 289 . 1 1 71 71 TRP NE1 N 15 130.377 0.116 . 1 . . . . . 71 Trp NE1 . 27845 1 290 . 1 1 72 72 VAL H H 1 9.361 0.013 . 1 . . . . . 72 Val H . 27845 1 291 . 1 1 72 72 VAL C C 13 177.128 0.000 . 1 . . . . . 72 Val C . 27845 1 292 . 1 1 72 72 VAL CA C 13 65.787 0.000 . 1 . . . . . 72 Val CA . 27845 1 293 . 1 1 72 72 VAL N N 15 119.013 0.006 . 1 . . . . . 72 Val N . 27845 1 294 . 1 1 73 73 GLY H H 1 7.544 0.010 . 1 . . . . . 73 Gly H . 27845 1 295 . 1 1 73 73 GLY C C 13 174.528 0.000 . 1 . . . . . 73 Gly C . 27845 1 296 . 1 1 73 73 GLY CA C 13 46.566 0.000 . 1 . . . . . 73 Gly CA . 27845 1 297 . 1 1 73 73 GLY N N 15 105.235 0.018 . 1 . . . . . 73 Gly N . 27845 1 298 . 1 1 74 74 VAL H H 1 7.009 0.009 . 1 . . . . . 74 Val H . 27845 1 299 . 1 1 74 74 VAL C C 13 176.963 0.000 . 1 . . . . . 74 Val C . 27845 1 300 . 1 1 74 74 VAL CA C 13 63.131 0.000 . 1 . . . . . 74 Val CA . 27845 1 301 . 1 1 74 74 VAL CB C 13 32.867 0.000 . 1 . . . . . 74 Val CB . 27845 1 302 . 1 1 74 74 VAL N N 15 114.804 0.051 . 1 . . . . . 74 Val N . 27845 1 303 . 1 1 75 75 ASN H H 1 7.667 0.024 . 1 . . . . . 75 Asn H . 27845 1 304 . 1 1 75 75 ASN HD21 H 1 6.785 0.024 . 1 . . . . . 75 Asn HD21 . 27845 1 305 . 1 1 75 75 ASN HD22 H 1 5.758 0.014 . 1 . . . . . 75 Asn HD22 . 27845 1 306 . 1 1 75 75 ASN C C 13 174.429 0.000 . 1 . . . . . 75 Asn C . 27845 1 307 . 1 1 75 75 ASN CA C 13 55.398 0.000 . 1 . . . . . 75 Asn CA . 27845 1 308 . 1 1 75 75 ASN CB C 13 39.399 0.000 . 1 . . . . . 75 Asn CB . 27845 1 309 . 1 1 75 75 ASN CG C 13 176.246 0.019 . 1 . . . . . 75 Asn CG . 27845 1 310 . 1 1 75 75 ASN N N 15 114.637 0.047 . 1 . . . . . 75 Asn N . 27845 1 311 . 1 1 75 75 ASN ND2 N 15 116.466 0.119 . 1 . . . . . 75 Asn ND2 . 27845 1 312 . 1 1 76 76 LEU H H 1 7.790 0.011 . 1 . . . . . 76 Leu H . 27845 1 313 . 1 1 76 76 LEU C C 13 176.714 0.000 . 1 . . . . . 76 Leu C . 27845 1 314 . 1 1 76 76 LEU CA C 13 55.403 0.000 . 1 . . . . . 76 Leu CA . 27845 1 315 . 1 1 76 76 LEU N N 15 119.303 0.033 . 1 . . . . . 76 Leu N . 27845 1 316 . 1 1 77 77 GLU H H 1 8.783 0.014 . 1 . . . . . 77 Glu H . 27845 1 317 . 1 1 77 77 GLU C C 13 176.061 0.000 . 1 . . . . . 77 Glu C . 27845 1 318 . 1 1 77 77 GLU CA C 13 57.012 0.000 . 1 . . . . . 77 Glu CA . 27845 1 319 . 1 1 77 77 GLU N N 15 123.222 0.059 . 1 . . . . . 77 Glu N . 27845 1 320 . 1 1 78 78 ASP H H 1 7.404 0.006 . 1 . . . . . 78 Asp H . 27845 1 321 . 1 1 78 78 ASP CA C 13 51.237 0.000 . 1 . . . . . 78 Asp CA . 27845 1 322 . 1 1 78 78 ASP N N 15 118.922 0.100 . 1 . . . . . 78 Asp N . 27845 1 323 . 1 1 79 79 PRO C C 13 178.199 0.000 . 1 . . . . . 79 Pro C . 27845 1 324 . 1 1 79 79 PRO CA C 13 65.184 0.000 . 1 . . . . . 79 Pro CA . 27845 1 325 . 1 1 80 80 ALA H H 1 7.982 0.017 . 1 . . . . . 80 Ala H . 27845 1 326 . 1 1 80 80 ALA C C 13 181.121 0.000 . 1 . . . . . 80 Ala C . 27845 1 327 . 1 1 80 80 ALA CA C 13 55.204 0.000 . 1 . . . . . 80 Ala CA . 27845 1 328 . 1 1 80 80 ALA CB C 13 17.931 0.000 . 1 . . . . . 80 Ala CB . 27845 1 329 . 1 1 80 80 ALA N N 15 118.470 0.095 . 1 . . . . . 80 Ala N . 27845 1 330 . 1 1 81 81 SER H H 1 7.708 0.017 . 1 . . . . . 81 Ser H . 27845 1 331 . 1 1 81 81 SER C C 13 174.997 0.000 . 1 . . . . . 81 Ser C . 27845 1 332 . 1 1 81 81 SER CA C 13 62.949 0.000 . 1 . . . . . 81 Ser CA . 27845 1 333 . 1 1 81 81 SER N N 15 114.755 0.046 . 1 . . . . . 81 Ser N . 27845 1 334 . 1 1 82 82 ARG H H 1 7.751 0.020 . 1 . . . . . 82 Arg H . 27845 1 335 . 1 1 82 82 ARG HE H 1 6.175 0.000 . 1 . . . . . 82 Arg HE . 27845 1 336 . 1 1 82 82 ARG C C 13 177.398 0.000 . 1 . . . . . 82 Arg C . 27845 1 337 . 1 1 82 82 ARG CA C 13 59.749 0.000 . 1 . . . . . 82 Arg CA . 27845 1 338 . 1 1 82 82 ARG N N 15 120.524 0.070 . 1 . . . . . 82 Arg N . 27845 1 339 . 1 1 82 82 ARG NE N 15 83.294 0.000 . 1 . . . . . 82 Arg NE . 27845 1 340 . 1 1 83 83 ASP H H 1 8.197 0.004 . 1 . . . . . 83 Asp H . 27845 1 341 . 1 1 83 83 ASP C C 13 179.559 0.000 . 1 . . . . . 83 Asp C . 27845 1 342 . 1 1 83 83 ASP CA C 13 57.086 0.000 . 1 . . . . . 83 Asp CA . 27845 1 343 . 1 1 83 83 ASP N N 15 117.533 0.018 . 1 . . . . . 83 Asp N . 27845 1 344 . 1 1 84 84 LEU H H 1 8.168 0.025 . 1 . . . . . 84 Leu H . 27845 1 345 . 1 1 84 84 LEU C C 13 179.599 0.000 . 1 . . . . . 84 Leu C . 27845 1 346 . 1 1 84 84 LEU CA C 13 58.208 0.000 . 1 . . . . . 84 Leu CA . 27845 1 347 . 1 1 84 84 LEU N N 15 121.389 0.099 . 1 . . . . . 84 Leu N . 27845 1 348 . 1 1 85 85 VAL H H 1 7.796 0.018 . 1 . . . . . 85 Val H . 27845 1 349 . 1 1 85 85 VAL C C 13 177.288 0.000 . 1 . . . . . 85 Val C . 27845 1 350 . 1 1 85 85 VAL CA C 13 67.216 0.000 . 1 . . . . . 85 Val CA . 27845 1 351 . 1 1 85 85 VAL CB C 13 31.769 0.000 . 1 . . . . . 85 Val CB . 27845 1 352 . 1 1 85 85 VAL N N 15 117.654 0.030 . 1 . . . . . 85 Val N . 27845 1 353 . 1 1 86 86 VAL H H 1 8.339 0.003 . 1 . . . . . 86 Val H . 27845 1 354 . 1 1 86 86 VAL C C 13 178.498 0.000 . 1 . . . . . 86 Val C . 27845 1 355 . 1 1 86 86 VAL CA C 13 68.032 0.000 . 1 . . . . . 86 Val CA . 27845 1 356 . 1 1 86 86 VAL CB C 13 31.558 0.000 . 1 . . . . . 86 Val CB . 27845 1 357 . 1 1 86 86 VAL N N 15 118.778 0.108 . 1 . . . . . 86 Val N . 27845 1 358 . 1 1 87 87 SER H H 1 8.443 0.007 . 1 . . . . . 87 Ser H . 27845 1 359 . 1 1 87 87 SER C C 13 176.780 0.000 . 1 . . . . . 87 Ser C . 27845 1 360 . 1 1 87 87 SER CA C 13 61.801 0.000 . 1 . . . . . 87 Ser CA . 27845 1 361 . 1 1 87 87 SER CB C 13 62.678 0.000 . 1 . . . . . 87 Ser CB . 27845 1 362 . 1 1 87 87 SER N N 15 114.399 0.085 . 1 . . . . . 87 Ser N . 27845 1 363 . 1 1 88 88 TYR H H 1 7.962 0.010 . 1 . . . . . 88 Tyr H . 27845 1 364 . 1 1 88 88 TYR C C 13 178.767 0.000 . 1 . . . . . 88 Tyr C . 27845 1 365 . 1 1 88 88 TYR CA C 13 61.837 0.000 . 1 . . . . . 88 Tyr CA . 27845 1 366 . 1 1 88 88 TYR N N 15 124.928 0.074 . 1 . . . . . 88 Tyr N . 27845 1 367 . 1 1 89 89 VAL H H 1 8.267 0.020 . 1 . . . . . 89 Val H . 27845 1 368 . 1 1 89 89 VAL C C 13 177.390 0.000 . 1 . . . . . 89 Val C . 27845 1 369 . 1 1 89 89 VAL CA C 13 66.486 0.000 . 1 . . . . . 89 Val CA . 27845 1 370 . 1 1 89 89 VAL N N 15 119.278 0.180 . 1 . . . . . 89 Val N . 27845 1 371 . 1 1 90 90 ASN H H 1 8.317 0.010 . 1 . . . . . 90 Asn H . 27845 1 372 . 1 1 90 90 ASN HD21 H 1 7.399 0.003 . 1 . . . . . 90 Asn HD21 . 27845 1 373 . 1 1 90 90 ASN HD22 H 1 6.927 0.007 . 1 . . . . . 90 Asn HD22 . 27845 1 374 . 1 1 90 90 ASN C C 13 177.031 0.000 . 1 . . . . . 90 Asn C . 27845 1 375 . 1 1 90 90 ASN CA C 13 57.125 0.000 . 1 . . . . . 90 Asn CA . 27845 1 376 . 1 1 90 90 ASN CB C 13 39.190 0.000 . 1 . . . . . 90 Asn CB . 27845 1 377 . 1 1 90 90 ASN CG C 13 176.001 0.021 . 1 . . . . . 90 Asn CG . 27845 1 378 . 1 1 90 90 ASN N N 15 114.727 0.010 . 1 . . . . . 90 Asn N . 27845 1 379 . 1 1 90 90 ASN ND2 N 15 112.513 0.003 . 1 . . . . . 90 Asn ND2 . 27845 1 380 . 1 1 91 91 THR H H 1 8.637 0.035 . 1 . . . . . 91 Thr H . 27845 1 381 . 1 1 91 91 THR C C 13 174.846 0.000 . 1 . . . . . 91 Thr C . 27845 1 382 . 1 1 91 91 THR CA C 13 64.720 0.000 . 1 . . . . . 91 Thr CA . 27845 1 383 . 1 1 91 91 THR CB C 13 69.096 0.000 . 1 . . . . . 91 Thr CB . 27845 1 384 . 1 1 91 91 THR N N 15 112.886 0.149 . 1 . . . . . 91 Thr N . 27845 1 385 . 1 1 92 92 ASN H H 1 7.930 0.005 . 1 . . . . . 92 Asn H . 27845 1 386 . 1 1 92 92 ASN C C 13 177.271 0.000 . 1 . . . . . 92 Asn C . 27845 1 387 . 1 1 92 92 ASN CA C 13 56.257 0.000 . 1 . . . . . 92 Asn CA . 27845 1 388 . 1 1 92 92 ASN N N 15 120.590 0.045 . 1 . . . . . 92 Asn N . 27845 1 389 . 1 1 93 93 MET H H 1 7.313 0.029 . 1 . . . . . 93 Met H . 27845 1 390 . 1 1 93 93 MET C C 13 178.778 0.000 . 1 . . . . . 93 Met C . 27845 1 391 . 1 1 93 93 MET CA C 13 59.498 0.000 . 1 . . . . . 93 Met CA . 27845 1 392 . 1 1 93 93 MET N N 15 117.038 0.041 . 1 . . . . . 93 Met N . 27845 1 393 . 1 1 94 94 GLY H H 1 7.942 0.000 . 1 . . . . . 94 Gly H . 27845 1 394 . 1 1 94 94 GLY C C 13 175.161 0.000 . 1 . . . . . 94 Gly C . 27845 1 395 . 1 1 94 94 GLY CA C 13 47.519 0.000 . 1 . . . . . 94 Gly CA . 27845 1 396 . 1 1 94 94 GLY N N 15 104.862 0.145 . 1 . . . . . 94 Gly N . 27845 1 397 . 1 1 95 95 LEU H H 1 7.074 0.003 . 1 . . . . . 95 Leu H . 27845 1 398 . 1 1 95 95 LEU C C 13 177.507 0.000 . 1 . . . . . 95 Leu C . 27845 1 399 . 1 1 95 95 LEU CA C 13 58.563 0.000 . 1 . . . . . 95 Leu CA . 27845 1 400 . 1 1 95 95 LEU N N 15 120.534 0.053 . 1 . . . . . 95 Leu N . 27845 1 401 . 1 1 96 96 LYS H H 1 8.127 0.006 . 1 . . . . . 96 Lys H . 27845 1 402 . 1 1 96 96 LYS C C 13 177.407 0.000 . 1 . . . . . 96 Lys C . 27845 1 403 . 1 1 96 96 LYS CA C 13 59.751 0.000 . 1 . . . . . 96 Lys CA . 27845 1 404 . 1 1 96 96 LYS CB C 13 31.685 0.000 . 1 . . . . . 96 Lys CB . 27845 1 405 . 1 1 96 96 LYS N N 15 117.524 0.062 . 1 . . . . . 96 Lys N . 27845 1 406 . 1 1 97 97 PHE H H 1 7.978 0.002 . 1 . . . . . 97 Phe H . 27845 1 407 . 1 1 97 97 PHE C C 13 176.366 0.000 . 1 . . . . . 97 Phe C . 27845 1 408 . 1 1 97 97 PHE CA C 13 59.881 0.000 . 1 . . . . . 97 Phe CA . 27845 1 409 . 1 1 97 97 PHE N N 15 117.153 0.009 . 1 . . . . . 97 Phe N . 27845 1 410 . 1 1 98 98 ARG H H 1 8.537 0.006 . 1 . . . . . 98 Arg H . 27845 1 411 . 1 1 98 98 ARG HE H 1 6.955 0.000 . 1 . . . . . 98 Arg HE . 27845 1 412 . 1 1 98 98 ARG HH11 H 1 6.881 0.000 . 1 . . . . . 98 Arg HH11 . 27845 1 413 . 1 1 98 98 ARG CA C 13 58.921 0.000 . 1 . . . . . 98 Arg CA . 27845 1 414 . 1 1 98 98 ARG N N 15 116.980 0.117 . 1 . . . . . 98 Arg N . 27845 1 415 . 1 1 98 98 ARG NE N 15 81.869 0.000 . 1 . . . . . 98 Arg NE . 27845 1 416 . 1 1 98 98 ARG NH1 N 15 72.984 0.000 . 1 . . . . . 98 Arg NH1 . 27845 1 417 . 1 1 99 99 GLN C C 13 176.996 0.000 . 1 . . . . . 99 Gln C . 27845 1 418 . 1 1 99 99 GLN CA C 13 59.062 0.000 . 1 . . . . . 99 Gln CA . 27845 1 419 . 1 1 99 99 GLN CB C 13 29.258 0.000 . 1 . . . . . 99 Gln CB . 27845 1 420 . 1 1 100 100 LEU H H 1 7.779 0.016 . 1 . . . . . 100 Leu H . 27845 1 421 . 1 1 100 100 LEU C C 13 180.133 0.000 . 1 . . . . . 100 Leu C . 27845 1 422 . 1 1 100 100 LEU CA C 13 59.624 0.000 . 1 . . . . . 100 Leu CA . 27845 1 423 . 1 1 100 100 LEU N N 15 120.377 0.017 . 1 . . . . . 100 Leu N . 27845 1 424 . 1 1 101 101 LEU H H 1 9.053 0.005 . 1 . . . . . 101 Leu H . 27845 1 425 . 1 1 101 101 LEU C C 13 179.002 0.000 . 1 . . . . . 101 Leu C . 27845 1 426 . 1 1 101 101 LEU CA C 13 58.327 0.000 . 1 . . . . . 101 Leu CA . 27845 1 427 . 1 1 101 101 LEU N N 15 119.766 0.057 . 1 . . . . . 101 Leu N . 27845 1 428 . 1 1 102 102 TRP H H 1 8.816 0.016 . 1 . . . . . 102 Trp H . 27845 1 429 . 1 1 102 102 TRP HE1 H 1 11.062 0.003 . 1 . . . . . 102 Trp HE1 . 27845 1 430 . 1 1 102 102 TRP C C 13 179.264 0.000 . 1 . . . . . 102 Trp C . 27845 1 431 . 1 1 102 102 TRP CA C 13 63.339 0.000 . 1 . . . . . 102 Trp CA . 27845 1 432 . 1 1 102 102 TRP CD1 C 13 124.462 0.000 . 1 . . . . . 102 Trp CD1 . 27845 1 433 . 1 1 102 102 TRP N N 15 118.133 0.162 . 1 . . . . . 102 Trp N . 27845 1 434 . 1 1 102 102 TRP NE1 N 15 132.993 0.024 . 1 . . . . . 102 Trp NE1 . 27845 1 435 . 1 1 103 103 PHE H H 1 8.966 0.004 . 1 . . . . . 103 Phe H . 27845 1 436 . 1 1 103 103 PHE C C 13 177.172 0.000 . 1 . . . . . 103 Phe C . 27845 1 437 . 1 1 103 103 PHE CA C 13 62.408 0.000 . 1 . . . . . 103 Phe CA . 27845 1 438 . 1 1 103 103 PHE N N 15 122.468 0.013 . 1 . . . . . 103 Phe N . 27845 1 439 . 1 1 104 104 HIS H H 1 8.372 0.021 . 1 . . . . . 104 His H . 27845 1 440 . 1 1 104 104 HIS C C 13 178.239 0.000 . 1 . . . . . 104 His C . 27845 1 441 . 1 1 104 104 HIS CA C 13 61.334 0.000 . 1 . . . . . 104 His CA . 27845 1 442 . 1 1 104 104 HIS CB C 13 31.588 0.000 . 1 . . . . . 104 His CB . 27845 1 443 . 1 1 104 104 HIS N N 15 118.461 0.148 . 1 . . . . . 104 His N . 27845 1 444 . 1 1 105 105 ILE H H 1 8.883 0.015 . 1 . . . . . 105 Ile H . 27845 1 445 . 1 1 105 105 ILE C C 13 179.201 0.000 . 1 . . . . . 105 Ile C . 27845 1 446 . 1 1 105 105 ILE CA C 13 65.458 0.000 . 1 . . . . . 105 Ile CA . 27845 1 447 . 1 1 105 105 ILE N N 15 118.272 0.022 . 1 . . . . . 105 Ile N . 27845 1 448 . 1 1 106 106 SER H H 1 8.091 0.045 . 1 . . . . . 106 Ser H . 27845 1 449 . 1 1 106 106 SER C C 13 175.355 0.000 . 1 . . . . . 106 Ser C . 27845 1 450 . 1 1 106 106 SER CA C 13 63.005 0.000 . 1 . . . . . 106 Ser CA . 27845 1 451 . 1 1 106 106 SER N N 15 118.136 0.099 . 1 . . . . . 106 Ser N . 27845 1 452 . 1 1 107 107 CYS H H 1 8.018 0.020 . 1 . . . . . 107 Cys H . 27845 1 453 . 1 1 107 107 CYS C C 13 177.461 0.000 . 1 . . . . . 107 Cys C . 27845 1 454 . 1 1 107 107 CYS CA C 13 64.151 0.000 . 1 . . . . . 107 Cys CA . 27845 1 455 . 1 1 107 107 CYS CB C 13 26.360 0.000 . 1 . . . . . 107 Cys CB . 27845 1 456 . 1 1 107 107 CYS N N 15 121.456 0.051 . 1 . . . . . 107 Cys N . 27845 1 457 . 1 1 108 108 LEU H H 1 7.432 0.066 . 1 . . . . . 108 Leu H . 27845 1 458 . 1 1 108 108 LEU C C 13 177.842 0.000 . 1 . . . . . 108 Leu C . 27845 1 459 . 1 1 108 108 LEU CA C 13 57.246 0.000 . 1 . . . . . 108 Leu CA . 27845 1 460 . 1 1 108 108 LEU N N 15 118.157 0.157 . 1 . . . . . 108 Leu N . 27845 1 461 . 1 1 109 109 THR H H 1 7.317 0.011 . 1 . . . . . 109 Thr H . 27845 1 462 . 1 1 109 109 THR C C 13 174.399 0.000 . 1 . . . . . 109 Thr C . 27845 1 463 . 1 1 109 109 THR CA C 13 65.266 0.000 . 1 . . . . . 109 Thr CA . 27845 1 464 . 1 1 109 109 THR CB C 13 69.370 0.000 . 1 . . . . . 109 Thr CB . 27845 1 465 . 1 1 109 109 THR N N 15 113.137 0.040 . 1 . . . . . 109 Thr N . 27845 1 466 . 1 1 110 110 PHE H H 1 8.126 0.009 . 1 . . . . . 110 Phe H . 27845 1 467 . 1 1 110 110 PHE C C 13 175.533 0.000 . 1 . . . . . 110 Phe C . 27845 1 468 . 1 1 110 110 PHE CA C 13 58.786 0.000 . 1 . . . . . 110 Phe CA . 27845 1 469 . 1 1 110 110 PHE N N 15 115.031 0.007 . 1 . . . . . 110 Phe N . 27845 1 470 . 1 1 111 111 GLY H H 1 7.401 0.008 . 1 . . . . . 111 Gly H . 27845 1 471 . 1 1 111 111 GLY C C 13 174.286 0.000 . 1 . . . . . 111 Gly C . 27845 1 472 . 1 1 111 111 GLY CA C 13 44.177 0.000 . 1 . . . . . 111 Gly CA . 27845 1 473 . 1 1 111 111 GLY N N 15 110.355 0.010 . 1 . . . . . 111 Gly N . 27845 1 474 . 1 1 112 112 ARG H H 1 8.779 0.025 . 1 . . . . . 112 Arg H . 27845 1 475 . 1 1 112 112 ARG HE H 1 6.891 0.000 . 1 . . . . . 112 Arg HE . 27845 1 476 . 1 1 112 112 ARG HH11 H 1 7.070 0.000 . 1 . . . . . 112 Arg HH11 . 27845 1 477 . 1 1 112 112 ARG C C 13 177.743 0.000 . 1 . . . . . 112 Arg C . 27845 1 478 . 1 1 112 112 ARG CA C 13 59.692 0.000 . 1 . . . . . 112 Arg CA . 27845 1 479 . 1 1 112 112 ARG N N 15 126.185 0.065 . 1 . . . . . 112 Arg N . 27845 1 480 . 1 1 112 112 ARG NE N 15 83.626 0.000 . 1 . . . . . 112 Arg NE . 27845 1 481 . 1 1 112 112 ARG NH1 N 15 72.706 0.000 . 1 . . . . . 112 Arg NH1 . 27845 1 482 . 1 1 113 113 GLU H H 1 9.296 0.012 . 1 . . . . . 113 Glu H . 27845 1 483 . 1 1 113 113 GLU C C 13 179.056 0.000 . 1 . . . . . 113 Glu C . 27845 1 484 . 1 1 113 113 GLU CA C 13 60.796 0.000 . 1 . . . . . 113 Glu CA . 27845 1 485 . 1 1 113 113 GLU CB C 13 27.966 0.000 . 1 . . . . . 113 Glu CB . 27845 1 486 . 1 1 113 113 GLU N N 15 117.087 0.050 . 1 . . . . . 113 Glu N . 27845 1 487 . 1 1 114 114 THR H H 1 7.510 0.019 . 1 . . . . . 114 Thr H . 27845 1 488 . 1 1 114 114 THR C C 13 176.538 0.000 . 1 . . . . . 114 Thr C . 27845 1 489 . 1 1 114 114 THR CA C 13 65.900 0.000 . 1 . . . . . 114 Thr CA . 27845 1 490 . 1 1 114 114 THR CB C 13 68.273 0.000 . 1 . . . . . 114 Thr CB . 27845 1 491 . 1 1 114 114 THR N N 15 116.467 0.059 . 1 . . . . . 114 Thr N . 27845 1 492 . 1 1 115 115 VAL H H 1 7.795 0.010 . 1 . . . . . 115 Val H . 27845 1 493 . 1 1 115 115 VAL C C 13 177.108 0.000 . 1 . . . . . 115 Val C . 27845 1 494 . 1 1 115 115 VAL CA C 13 67.257 0.000 . 1 . . . . . 115 Val CA . 27845 1 495 . 1 1 115 115 VAL CB C 13 30.540 0.000 . 1 . . . . . 115 Val CB . 27845 1 496 . 1 1 115 115 VAL N N 15 123.187 0.136 . 1 . . . . . 115 Val N . 27845 1 497 . 1 1 116 116 ILE H H 1 8.193 0.012 . 1 . . . . . 116 Ile H . 27845 1 498 . 1 1 116 116 ILE C C 13 177.810 0.000 . 1 . . . . . 116 Ile C . 27845 1 499 . 1 1 116 116 ILE CA C 13 65.567 0.000 . 1 . . . . . 116 Ile CA . 27845 1 500 . 1 1 116 116 ILE N N 15 120.725 0.103 . 1 . . . . . 116 Ile N . 27845 1 501 . 1 1 117 117 GLU H H 1 7.932 0.007 . 1 . . . . . 117 Glu H . 27845 1 502 . 1 1 117 117 GLU CA C 13 59.216 0.000 . 1 . . . . . 117 Glu CA . 27845 1 503 . 1 1 117 117 GLU N N 15 117.132 0.015 . 1 . . . . . 117 Glu N . 27845 1 504 . 1 1 118 118 TYR H H 1 7.882 0.001 . 1 . . . . . 118 Tyr H . 27845 1 505 . 1 1 118 118 TYR CA C 13 61.830 0.000 . 1 . . . . . 118 Tyr CA . 27845 1 506 . 1 1 118 118 TYR N N 15 121.598 0.014 . 1 . . . . . 118 Tyr N . 27845 1 507 . 1 1 121 121 SER C C 13 176.936 0.000 . 1 . . . . . 121 Ser C . 27845 1 508 . 1 1 122 122 PHE H H 1 9.938 0.002 . 1 . . . . . 122 Phe H . 27845 1 509 . 1 1 122 122 PHE C C 13 177.315 0.000 . 1 . . . . . 122 Phe C . 27845 1 510 . 1 1 122 122 PHE CA C 13 62.055 0.000 . 1 . . . . . 122 Phe CA . 27845 1 511 . 1 1 122 122 PHE N N 15 126.571 0.014 . 1 . . . . . 122 Phe N . 27845 1 512 . 1 1 123 123 GLY H H 1 8.397 0.003 . 1 . . . . . 123 Gly H . 27845 1 513 . 1 1 123 123 GLY C C 13 174.370 0.000 . 1 . . . . . 123 Gly C . 27845 1 514 . 1 1 123 123 GLY CA C 13 47.002 0.000 . 1 . . . . . 123 Gly CA . 27845 1 515 . 1 1 123 123 GLY N N 15 105.707 0.019 . 1 . . . . . 123 Gly N . 27845 1 516 . 1 1 124 124 VAL H H 1 7.219 0.021 . 1 . . . . . 124 Val H . 27845 1 517 . 1 1 124 124 VAL C C 13 178.166 0.000 . 1 . . . . . 124 Val C . 27845 1 518 . 1 1 124 124 VAL CA C 13 66.563 0.000 . 1 . . . . . 124 Val CA . 27845 1 519 . 1 1 124 124 VAL N N 15 118.382 0.113 . 1 . . . . . 124 Val N . 27845 1 520 . 1 1 125 125 TRP H H 1 7.450 0.013 . 1 . . . . . 125 Trp H . 27845 1 521 . 1 1 125 125 TRP CA C 13 63.644 0.000 . 1 . . . . . 125 Trp CA . 27845 1 522 . 1 1 125 125 TRP N N 15 121.572 0.078 . 1 . . . . . 125 Trp N . 27845 1 523 . 1 1 128 128 THR H H 1 7.342 0.031 . 1 . . . . . 128 Thr H . 27845 1 524 . 1 1 128 128 THR CA C 13 61.083 0.000 . 1 . . . . . 128 Thr CA . 27845 1 525 . 1 1 128 128 THR CB C 13 69.556 0.000 . 1 . . . . . 128 Thr CB . 27845 1 526 . 1 1 128 128 THR N N 15 121.069 0.022 . 1 . . . . . 128 Thr N . 27845 1 527 . 1 1 130 130 PRO C C 13 177.632 0.000 . 1 . . . . . 130 Pro C . 27845 1 528 . 1 1 130 130 PRO CA C 13 65.513 0.000 . 1 . . . . . 130 Pro CA . 27845 1 529 . 1 1 131 131 ALA H H 1 8.283 0.016 . 1 . . . . . 131 Ala H . 27845 1 530 . 1 1 131 131 ALA CA C 13 54.417 0.000 . 1 . . . . . 131 Ala CA . 27845 1 531 . 1 1 131 131 ALA CB C 13 17.842 0.000 . 1 . . . . . 131 Ala CB . 27845 1 532 . 1 1 131 131 ALA N N 15 117.518 0.045 . 1 . . . . . 131 Ala N . 27845 1 533 . 1 1 135 135 PRO C C 13 177.287 0.000 . 1 . . . . . 135 Pro C . 27845 1 534 . 1 1 135 135 PRO CA C 13 64.744 0.000 . 1 . . . . . 135 Pro CA . 27845 1 535 . 1 1 136 136 ASN H H 1 8.208 0.006 . 1 . . . . . 136 Asn H . 27845 1 536 . 1 1 136 136 ASN C C 13 172.760 0.096 . 1 . . . . . 136 Asn C . 27845 1 537 . 1 1 136 136 ASN CA C 13 51.689 0.000 . 1 . . . . . 136 Asn CA . 27845 1 538 . 1 1 136 136 ASN N N 15 114.825 0.106 . 1 . . . . . 136 Asn N . 27845 1 539 . 1 1 137 137 ALA H H 1 8.203 0.024 . 1 . . . . . 137 Ala H . 27845 1 540 . 1 1 137 137 ALA CA C 13 49.361 0.000 . 1 . . . . . 137 Ala CA . 27845 1 541 . 1 1 137 137 ALA N N 15 126.236 0.065 . 1 . . . . . 137 Ala N . 27845 1 stop_ save_