data_28122 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28122 _Entry.Title ; 1H-13C-15N solid-state NMR assignment of a second conformation of HBV capsid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-15 _Entry.Accession_date 2020-05-15 _Entry.Last_release_date 2020-05-15 _Entry.Original_release_date 2020-05-15 _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 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 and sidechains chemical shifts of an alternative conformation of Hepatitis B Virus capsids at 17.5 kHz and 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 . . . . 28122 2 Anja Bockmann . . . . 28122 3 Shishan Wang . . . . 28122 4 Marie Dujardin . . . . 28122 5 Marie-Laure Fogeron . . . . 28122 6 Maarten Schledorn . . . . 28122 7 Roland Montserret . . . . 28122 8 Stephane Bressanelli . . . . 28122 9 Beat Meier . H. . . 28122 10 Michael Nassal . . . . 28122 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'MMSB / UMR5086 CNRS' . 28122 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28122 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 517 28122 '15N chemical shifts' 136 28122 '1H chemical shifts' 117 28122 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 . . 2021-04-27 . original BMRB . 28122 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27317 'Solid-state NMR assignment of HBV core protein at 17.5 kHz MAS' 28122 BMRB 27845 'Solid-state NMR backbone assignment of HBV core protein at 100 kHz' 28122 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28122 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33879615 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A pocket-factor-triggered conformational switch in the hepatitis B virus capsid ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 118 _Citation.Journal_issue 17 _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 e2022464118 _Citation.Page_last e2022464118 _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 Lauriane Lecoq L. . . . 28122 1 2 Shishan Wang S. . . . 28122 1 3 Marie Dujardin M. . . . 28122 1 4 Peter Zimmermann P. . . . 28122 1 5 Leonard Schuster L. . . . 28122 1 6 Marie-Laure Fogeron M. L. . . 28122 1 7 Mathilde Briday M. . . . 28122 1 8 Maarten Schledorn M. . . . 28122 1 9 Thomas Wiegand T. . . . 28122 1 10 Laura Cole L. . . . 28122 1 11 Roland Montserret R. . . . 28122 1 12 Stephane Bressanelli S. . . . 28122 1 13 Beat Meier B. H. . . 28122 1 14 Michael Nassal M. . . . 28122 1 15 Anja Bockmann A. . . . 28122 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Core protein' 28122 1 Cp183 28122 1 'Hepatitis B virus' 28122 1 capsid 28122 1 'solid-state NMR' 28122 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28122 _Assembly.ID 1 _Assembly.Name 'Hepatitis B Virus capsid' _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 5000000 _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 Capsid 1 $Cp183 A . yes native no no . . . 28122 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 BMRB 27317 . . 'solid-state NMR' . . 'Solid-state NMR assignment of HBV core protein at 17.5 kHz MAS' 28122 1 yes BMRB 27845 . . 'solid-state NMR' . . 'Solid-state NMR backbone assignment of HBV core protein at 100 kHz' 28122 1 yes PDB 1QGT . . X-ray . . 'X-ray structure of HBV capsid made of Cp149' 28122 1 yes PDB 3j2v . . Cryo-EM . . 'Cryo-EM structure of HBV capsid made of Cp183' 28122 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Protection of viral genome' 28122 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cp183 _Entity.Sf_category entity _Entity.Sf_framecode Cp183 _Entity.Entry_ID 28122 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cp183 _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 STLPETTVVRRRGRSPRRRT PSPRRRRSQSPRRRRSQSRE SQC ; _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 183 _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 22244 _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 P03146 . 'Capsid protein' . . . . . . . . . . . . . . 28122 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 . MET . 28122 1 2 . ASP . 28122 1 3 . ILE . 28122 1 4 . ASP . 28122 1 5 . PRO . 28122 1 6 . TYR . 28122 1 7 . LYS . 28122 1 8 . GLU . 28122 1 9 . PHE . 28122 1 10 . GLY . 28122 1 11 . ALA . 28122 1 12 . THR . 28122 1 13 . VAL . 28122 1 14 . GLU . 28122 1 15 . LEU . 28122 1 16 . LEU . 28122 1 17 . SER . 28122 1 18 . PHE . 28122 1 19 . LEU . 28122 1 20 . PRO . 28122 1 21 . SER . 28122 1 22 . ASP . 28122 1 23 . PHE . 28122 1 24 . PHE . 28122 1 25 . PRO . 28122 1 26 . SER . 28122 1 27 . VAL . 28122 1 28 . ARG . 28122 1 29 . ASP . 28122 1 30 . LEU . 28122 1 31 . LEU . 28122 1 32 . ASP . 28122 1 33 . THR . 28122 1 34 . ALA . 28122 1 35 . SER . 28122 1 36 . ALA . 28122 1 37 . LEU . 28122 1 38 . TYR . 28122 1 39 . ARG . 28122 1 40 . GLU . 28122 1 41 . ALA . 28122 1 42 . LEU . 28122 1 43 . GLU . 28122 1 44 . SER . 28122 1 45 . PRO . 28122 1 46 . GLU . 28122 1 47 . HIS . 28122 1 48 . CYS . 28122 1 49 . SER . 28122 1 50 . PRO . 28122 1 51 . HIS . 28122 1 52 . HIS . 28122 1 53 . THR . 28122 1 54 . ALA . 28122 1 55 . LEU . 28122 1 56 . ARG . 28122 1 57 . GLN . 28122 1 58 . ALA . 28122 1 59 . ILE . 28122 1 60 . LEU . 28122 1 61 . CYS . 28122 1 62 . TRP . 28122 1 63 . GLY . 28122 1 64 . GLU . 28122 1 65 . LEU . 28122 1 66 . MET . 28122 1 67 . THR . 28122 1 68 . LEU . 28122 1 69 . ALA . 28122 1 70 . THR . 28122 1 71 . TRP . 28122 1 72 . VAL . 28122 1 73 . GLY . 28122 1 74 . VAL . 28122 1 75 . ASN . 28122 1 76 . LEU . 28122 1 77 . GLU . 28122 1 78 . ASP . 28122 1 79 . PRO . 28122 1 80 . ALA . 28122 1 81 . SER . 28122 1 82 . ARG . 28122 1 83 . ASP . 28122 1 84 . LEU . 28122 1 85 . VAL . 28122 1 86 . VAL . 28122 1 87 . SER . 28122 1 88 . TYR . 28122 1 89 . VAL . 28122 1 90 . ASN . 28122 1 91 . THR . 28122 1 92 . ASN . 28122 1 93 . MET . 28122 1 94 . GLY . 28122 1 95 . LEU . 28122 1 96 . LYS . 28122 1 97 . PHE . 28122 1 98 . ARG . 28122 1 99 . GLN . 28122 1 100 . LEU . 28122 1 101 . LEU . 28122 1 102 . TRP . 28122 1 103 . PHE . 28122 1 104 . HIS . 28122 1 105 . ILE . 28122 1 106 . SER . 28122 1 107 . CYS . 28122 1 108 . LEU . 28122 1 109 . THR . 28122 1 110 . PHE . 28122 1 111 . GLY . 28122 1 112 . ARG . 28122 1 113 . GLU . 28122 1 114 . THR . 28122 1 115 . VAL . 28122 1 116 . ILE . 28122 1 117 . GLU . 28122 1 118 . TYR . 28122 1 119 . LEU . 28122 1 120 . VAL . 28122 1 121 . SER . 28122 1 122 . PHE . 28122 1 123 . GLY . 28122 1 124 . VAL . 28122 1 125 . TRP . 28122 1 126 . ILE . 28122 1 127 . ARG . 28122 1 128 . THR . 28122 1 129 . PRO . 28122 1 130 . PRO . 28122 1 131 . ALA . 28122 1 132 . TYR . 28122 1 133 . ARG . 28122 1 134 . PRO . 28122 1 135 . PRO . 28122 1 136 . ASN . 28122 1 137 . ALA . 28122 1 138 . PRO . 28122 1 139 . ILE . 28122 1 140 . LEU . 28122 1 141 . SER . 28122 1 142 . THR . 28122 1 143 . LEU . 28122 1 144 . PRO . 28122 1 145 . GLU . 28122 1 146 . THR . 28122 1 147 . THR . 28122 1 148 . VAL . 28122 1 149 . VAL . 28122 1 150 . ARG . 28122 1 151 . ARG . 28122 1 152 . ARG . 28122 1 153 . GLY . 28122 1 154 . ARG . 28122 1 155 . SER . 28122 1 156 . PRO . 28122 1 157 . ARG . 28122 1 158 . ARG . 28122 1 159 . ARG . 28122 1 160 . THR . 28122 1 161 . PRO . 28122 1 162 . SER . 28122 1 163 . PRO . 28122 1 164 . ARG . 28122 1 165 . ARG . 28122 1 166 . ARG . 28122 1 167 . ARG . 28122 1 168 . SER . 28122 1 169 . GLN . 28122 1 170 . SER . 28122 1 171 . PRO . 28122 1 172 . ARG . 28122 1 173 . ARG . 28122 1 174 . ARG . 28122 1 175 . ARG . 28122 1 176 . SER . 28122 1 177 . GLN . 28122 1 178 . SER . 28122 1 179 . ARG . 28122 1 180 . GLU . 28122 1 181 . SER . 28122 1 182 . GLN . 28122 1 183 . CYS . 28122 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 28122 1 . ASP 2 2 28122 1 . ILE 3 3 28122 1 . ASP 4 4 28122 1 . PRO 5 5 28122 1 . TYR 6 6 28122 1 . LYS 7 7 28122 1 . GLU 8 8 28122 1 . PHE 9 9 28122 1 . GLY 10 10 28122 1 . ALA 11 11 28122 1 . THR 12 12 28122 1 . VAL 13 13 28122 1 . GLU 14 14 28122 1 . LEU 15 15 28122 1 . LEU 16 16 28122 1 . SER 17 17 28122 1 . PHE 18 18 28122 1 . LEU 19 19 28122 1 . PRO 20 20 28122 1 . SER 21 21 28122 1 . ASP 22 22 28122 1 . PHE 23 23 28122 1 . PHE 24 24 28122 1 . PRO 25 25 28122 1 . SER 26 26 28122 1 . VAL 27 27 28122 1 . ARG 28 28 28122 1 . ASP 29 29 28122 1 . LEU 30 30 28122 1 . LEU 31 31 28122 1 . ASP 32 32 28122 1 . THR 33 33 28122 1 . ALA 34 34 28122 1 . SER 35 35 28122 1 . ALA 36 36 28122 1 . LEU 37 37 28122 1 . TYR 38 38 28122 1 . ARG 39 39 28122 1 . GLU 40 40 28122 1 . ALA 41 41 28122 1 . LEU 42 42 28122 1 . GLU 43 43 28122 1 . SER 44 44 28122 1 . PRO 45 45 28122 1 . GLU 46 46 28122 1 . HIS 47 47 28122 1 . CYS 48 48 28122 1 . SER 49 49 28122 1 . PRO 50 50 28122 1 . HIS 51 51 28122 1 . HIS 52 52 28122 1 . THR 53 53 28122 1 . ALA 54 54 28122 1 . LEU 55 55 28122 1 . ARG 56 56 28122 1 . GLN 57 57 28122 1 . ALA 58 58 28122 1 . ILE 59 59 28122 1 . LEU 60 60 28122 1 . CYS 61 61 28122 1 . TRP 62 62 28122 1 . GLY 63 63 28122 1 . GLU 64 64 28122 1 . LEU 65 65 28122 1 . MET 66 66 28122 1 . THR 67 67 28122 1 . LEU 68 68 28122 1 . ALA 69 69 28122 1 . THR 70 70 28122 1 . TRP 71 71 28122 1 . VAL 72 72 28122 1 . GLY 73 73 28122 1 . VAL 74 74 28122 1 . ASN 75 75 28122 1 . LEU 76 76 28122 1 . GLU 77 77 28122 1 . ASP 78 78 28122 1 . PRO 79 79 28122 1 . ALA 80 80 28122 1 . SER 81 81 28122 1 . ARG 82 82 28122 1 . ASP 83 83 28122 1 . LEU 84 84 28122 1 . VAL 85 85 28122 1 . VAL 86 86 28122 1 . SER 87 87 28122 1 . TYR 88 88 28122 1 . VAL 89 89 28122 1 . ASN 90 90 28122 1 . THR 91 91 28122 1 . ASN 92 92 28122 1 . MET 93 93 28122 1 . GLY 94 94 28122 1 . LEU 95 95 28122 1 . LYS 96 96 28122 1 . PHE 97 97 28122 1 . ARG 98 98 28122 1 . GLN 99 99 28122 1 . LEU 100 100 28122 1 . LEU 101 101 28122 1 . TRP 102 102 28122 1 . PHE 103 103 28122 1 . HIS 104 104 28122 1 . ILE 105 105 28122 1 . SER 106 106 28122 1 . CYS 107 107 28122 1 . LEU 108 108 28122 1 . THR 109 109 28122 1 . PHE 110 110 28122 1 . GLY 111 111 28122 1 . ARG 112 112 28122 1 . GLU 113 113 28122 1 . THR 114 114 28122 1 . VAL 115 115 28122 1 . ILE 116 116 28122 1 . GLU 117 117 28122 1 . TYR 118 118 28122 1 . LEU 119 119 28122 1 . VAL 120 120 28122 1 . SER 121 121 28122 1 . PHE 122 122 28122 1 . GLY 123 123 28122 1 . VAL 124 124 28122 1 . TRP 125 125 28122 1 . ILE 126 126 28122 1 . ARG 127 127 28122 1 . THR 128 128 28122 1 . PRO 129 129 28122 1 . PRO 130 130 28122 1 . ALA 131 131 28122 1 . TYR 132 132 28122 1 . ARG 133 133 28122 1 . PRO 134 134 28122 1 . PRO 135 135 28122 1 . ASN 136 136 28122 1 . ALA 137 137 28122 1 . PRO 138 138 28122 1 . ILE 139 139 28122 1 . LEU 140 140 28122 1 . SER 141 141 28122 1 . THR 142 142 28122 1 . LEU 143 143 28122 1 . PRO 144 144 28122 1 . GLU 145 145 28122 1 . THR 146 146 28122 1 . THR 147 147 28122 1 . VAL 148 148 28122 1 . VAL 149 149 28122 1 . ARG 150 150 28122 1 . ARG 151 151 28122 1 . ARG 152 152 28122 1 . GLY 153 153 28122 1 . ARG 154 154 28122 1 . SER 155 155 28122 1 . PRO 156 156 28122 1 . ARG 157 157 28122 1 . ARG 158 158 28122 1 . ARG 159 159 28122 1 . THR 160 160 28122 1 . PRO 161 161 28122 1 . SER 162 162 28122 1 . PRO 163 163 28122 1 . ARG 164 164 28122 1 . ARG 165 165 28122 1 . ARG 166 166 28122 1 . ARG 167 167 28122 1 . SER 168 168 28122 1 . GLN 169 169 28122 1 . SER 170 170 28122 1 . PRO 171 171 28122 1 . ARG 172 172 28122 1 . ARG 173 173 28122 1 . ARG 174 174 28122 1 . ARG 175 175 28122 1 . SER 176 176 28122 1 . GLN 177 177 28122 1 . SER 178 178 28122 1 . ARG 179 179 28122 1 . GLU 180 180 28122 1 . SER 181 181 28122 1 . GLN 182 182 28122 1 . CYS 183 183 28122 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 28122 _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 $Cp183 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'genotype D subtype ayw' 28122 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 28122 _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 $Cp183 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pRSF_T7 . . . 28122 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28122 _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 Cp183 '[U-99% 13C; U-99% 15N]' . . 1 $Cp183 . . 20 . . mg/mL . . . . 28122 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_rotor_3.2mm _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_rotor_3.2mm _Sample_condition_list.Entry_ID 28122 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details 'Carbon-detection at 17.5 kHz in 3.2 mm rotor' 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 28122 1 pH 7.5 . pH 28122 1 pressure 1 . atm 28122 1 temperature 277 . K 28122 1 stop_ save_ save_conditions_rotor_0.7mm _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_rotor_0.7mm _Sample_condition_list.Entry_ID 28122 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details 'Proton-detection at 100 kHz in 0.7 mm rotor' 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 28122 2 pH 7.5 . pH 28122 2 pressure 1 . atm 28122 2 temperature 295 . K 28122 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28122 _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' . . 28122 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 28122 1 processing . 28122 1 stop_ save_ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 28122 _Software.ID 2 _Software.Type . _Software.Name CcpNmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 28122 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 28122 2 'peak picking' . 28122 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800WB _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800WB _NMR_spectrometer.Entry_ID 28122 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'CRMN Lyon' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_850ETH _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 850ETH _NMR_spectrometer.Entry_ID 28122 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'ETH Zurich' _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 28122 _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 800WB Bruker Avance . 800 'CRMN Lyon' . . 28122 1 2 850ETH Bruker Avance . 850 'ETH Zurich' . . 28122 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 28122 _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 DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_rotor_3.2mm . . . 1 $800WB . . . . . . . . . . . . . . . . . 28122 1 2 '2D NCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_rotor_3.2mm . . . 1 $800WB . . . . . . . . . . . . . . . . . 28122 1 3 '2D NCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_rotor_3.2mm . . . 1 $800WB . . . . . . . . . . . . . . . . . 28122 1 4 '3D NCACX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_rotor_3.2mm . . . 1 $800WB . . . . . . . . . . . . . . . . . 28122 1 5 '3D CANCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_rotor_3.2mm . . . 1 $800WB . . . . . . . . . . . . . . . . . 28122 1 6 '3D NCOCX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_rotor_3.2mm . . . 1 $800WB . . . . . . . . . . . . . . . . . 28122 1 7 '2D hNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $conditions_rotor_0.7mm . . . 2 $850ETH . . . . . . . . . . . . . . . . . 28122 1 8 '3D hCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $conditions_rotor_0.7mm . . . 2 $850ETH . . . . . . . . . . . . . . . . . 28122 1 9 '3D hCONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $conditions_rotor_0.7mm . . . 2 $850ETH . . . . . . . . . . . . . . . . . 28122 1 10 '3D hCAcoNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $conditions_rotor_0.7mm . . . 2 $850ETH . . . . . . . . . . . . . . . . . 28122 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 28122 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'DSS was added directly into the NMR rotors' 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 . . . . . 28122 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28122 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28122 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 28122 _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 $conditions_rotor_3.2mm _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 DARR' . . . 28122 1 2 '2D NCA' . . . 28122 1 3 '2D NCO' . . . 28122 1 4 '3D NCACX' . . . 28122 1 5 '3D CANCO' . . . 28122 1 6 '3D NCOCX' . . . 28122 1 7 '2D hNH' . . . 28122 1 8 '3D hCANH' . . . 28122 1 9 '3D hCONH' . . . 28122 1 10 '3D hCAcoNH' . . . 28122 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 MET C C 13 173.511 0.000 . 1 . . . . . 1 MET C . 28122 1 2 . 1 . 1 1 1 MET CA C 13 55.582 0.000 . 1 . . . . . 1 MET CA . 28122 1 3 . 1 . 1 1 1 MET CB C 13 35.763 0.000 . 1 . . . . . 1 MET CB . 28122 1 4 . 1 . 1 1 1 MET CG C 13 31.633 0.000 . 1 . . . . . 1 MET CG . 28122 1 5 . 1 . 1 2 2 ASP H H 1 9.814 0.000 . 1 . . . . . 2 ASP H . 28122 1 6 . 1 . 1 2 2 ASP C C 13 173.683 0.004 . 1 . . . . . 2 ASP C . 28122 1 7 . 1 . 1 2 2 ASP CA C 13 52.885 0.000 . 1 . . . . . 2 ASP CA . 28122 1 8 . 1 . 1 2 2 ASP CB C 13 41.220 0.000 . 1 . . . . . 2 ASP CB . 28122 1 9 . 1 . 1 2 2 ASP CG C 13 180.855 0.000 . 1 . . . . . 2 ASP CG . 28122 1 10 . 1 . 1 2 2 ASP N N 15 127.505 0.062 . 1 . . . . . 2 ASP N . 28122 1 11 . 1 . 1 3 3 ILE H H 1 8.170 0.000 . 1 . . . . . 3 ILE H . 28122 1 12 . 1 . 1 3 3 ILE C C 13 174.529 0.000 . 1 . . . . . 3 ILE C . 28122 1 13 . 1 . 1 3 3 ILE CA C 13 59.137 0.000 . 1 . . . . . 3 ILE CA . 28122 1 14 . 1 . 1 3 3 ILE CB C 13 39.436 0.000 . 1 . . . . . 3 ILE CB . 28122 1 15 . 1 . 1 3 3 ILE CG1 C 13 27.647 0.000 . 1 . . . . . 3 ILE CG1 . 28122 1 16 . 1 . 1 3 3 ILE CG2 C 13 16.838 0.000 . 1 . . . . . 3 ILE CG2 . 28122 1 17 . 1 . 1 3 3 ILE CD1 C 13 13.715 0.000 . 1 . . . . . 3 ILE CD1 . 28122 1 18 . 1 . 1 3 3 ILE N N 15 123.053 0.011 . 1 . . . . . 3 ILE N . 28122 1 19 . 1 . 1 4 4 ASP H H 1 9.606 0.000 . 1 . . . . . 4 ASP H . 28122 1 20 . 1 . 1 4 4 ASP C C 13 176.325 0.018 . 1 . . . . . 4 ASP C . 28122 1 21 . 1 . 1 4 4 ASP CA C 13 49.929 0.000 . 1 . . . . . 4 ASP CA . 28122 1 22 . 1 . 1 4 4 ASP CB C 13 42.524 0.000 . 1 . . . . . 4 ASP CB . 28122 1 23 . 1 . 1 4 4 ASP CG C 13 178.373 0.000 . 1 . . . . . 4 ASP CG . 28122 1 24 . 1 . 1 4 4 ASP N N 15 131.031 0.035 . 1 . . . . . 4 ASP N . 28122 1 25 . 1 . 1 5 5 PRO C C 13 176.825 0.000 . 1 . . . . . 5 PRO C . 28122 1 26 . 1 . 1 5 5 PRO CA C 13 63.343 0.000 . 1 . . . . . 5 PRO CA . 28122 1 27 . 1 . 1 5 5 PRO CB C 13 31.364 0.000 . 1 . . . . . 5 PRO CB . 28122 1 28 . 1 . 1 5 5 PRO CG C 13 25.327 0.000 . 1 . . . . . 5 PRO CG . 28122 1 29 . 1 . 1 5 5 PRO CD C 13 50.417 0.000 . 1 . . . . . 5 PRO CD . 28122 1 30 . 1 . 1 5 5 PRO N N 15 134.379 0.037 . 1 . . . . . 5 PRO N . 28122 1 31 . 1 . 1 6 6 TYR H H 1 9.200 0.000 . 1 . . . . . 6 TYR H . 28122 1 32 . 1 . 1 6 6 TYR C C 13 177.700 0.020 . 1 . . . . . 6 TYR C . 28122 1 33 . 1 . 1 6 6 TYR CA C 13 58.973 0.000 . 1 . . . . . 6 TYR CA . 28122 1 34 . 1 . 1 6 6 TYR CB C 13 37.685 0.000 . 1 . . . . . 6 TYR CB . 28122 1 35 . 1 . 1 6 6 TYR N N 15 118.429 0.196 . 1 . . . . . 6 TYR N . 28122 1 36 . 1 . 1 7 7 LYS H H 1 7.452 0.000 . 1 . . . . . 7 LYS H . 28122 1 37 . 1 . 1 7 7 LYS C C 13 180.801 0.028 . 1 . . . . . 7 LYS C . 28122 1 38 . 1 . 1 7 7 LYS CA C 13 60.006 0.000 . 1 . . . . . 7 LYS CA . 28122 1 39 . 1 . 1 7 7 LYS CB C 13 32.901 0.000 . 1 . . . . . 7 LYS CB . 28122 1 40 . 1 . 1 7 7 LYS CG C 13 26.337 0.000 . 1 . . . . . 7 LYS CG . 28122 1 41 . 1 . 1 7 7 LYS CD C 13 29.568 0.000 . 1 . . . . . 7 LYS CD . 28122 1 42 . 1 . 1 7 7 LYS N N 15 125.877 0.069 . 1 . . . . . 7 LYS N . 28122 1 43 . 1 . 1 8 8 GLU H H 1 9.631 0.000 . 1 . . . . . 8 GLU H . 28122 1 44 . 1 . 1 8 8 GLU C C 13 173.678 0.106 . 1 . . . . . 8 GLU C . 28122 1 45 . 1 . 1 8 8 GLU CA C 13 57.161 0.000 . 1 . . . . . 8 GLU CA . 28122 1 46 . 1 . 1 8 8 GLU CB C 13 27.808 0.000 . 1 . . . . . 8 GLU CB . 28122 1 47 . 1 . 1 8 8 GLU CG C 13 37.579 0.000 . 1 . . . . . 8 GLU CG . 28122 1 48 . 1 . 1 8 8 GLU CD C 13 183.747 0.000 . 1 . . . . . 8 GLU CD . 28122 1 49 . 1 . 1 8 8 GLU N N 15 117.521 0.012 . 1 . . . . . 8 GLU N . 28122 1 50 . 1 . 1 9 9 PHE H H 1 7.648 0.000 . 1 . . . . . 9 PHE H . 28122 1 51 . 1 . 1 9 9 PHE C C 13 174.578 0.041 . 1 . . . . . 9 PHE C . 28122 1 52 . 1 . 1 9 9 PHE CA C 13 57.383 0.000 . 1 . . . . . 9 PHE CA . 28122 1 53 . 1 . 1 9 9 PHE CB C 13 40.635 0.000 . 1 . . . . . 9 PHE CB . 28122 1 54 . 1 . 1 9 9 PHE N N 15 115.799 0.000 . 1 . . . . . 9 PHE N . 28122 1 55 . 1 . 1 10 10 GLY H H 1 7.807 0.000 . 1 . . . . . 10 GLY H . 28122 1 56 . 1 . 1 10 10 GLY C C 13 173.291 0.007 . 1 . . . . . 10 GLY C . 28122 1 57 . 1 . 1 10 10 GLY CA C 13 45.761 0.000 . 1 . . . . . 10 GLY CA . 28122 1 58 . 1 . 1 10 10 GLY N N 15 104.471 0.042 . 1 . . . . . 10 GLY N . 28122 1 59 . 1 . 1 11 11 ALA H H 1 7.642 0.000 . 1 . . . . . 11 ALA H . 28122 1 60 . 1 . 1 11 11 ALA C C 13 173.036 0.006 . 1 . . . . . 11 ALA C . 28122 1 61 . 1 . 1 11 11 ALA CA C 13 48.790 0.000 . 1 . . . . . 11 ALA CA . 28122 1 62 . 1 . 1 11 11 ALA CB C 13 21.848 0.000 . 1 . . . . . 11 ALA CB . 28122 1 63 . 1 . 1 11 11 ALA N N 15 120.463 0.036 . 1 . . . . . 11 ALA N . 28122 1 64 . 1 . 1 12 12 THR H H 1 6.416 0.000 . 1 . . . . . 12 THR H . 28122 1 65 . 1 . 1 12 12 THR C C 13 175.757 0.018 . 1 . . . . . 12 THR C . 28122 1 66 . 1 . 1 12 12 THR CA C 13 58.989 0.000 . 1 . . . . . 12 THR CA . 28122 1 67 . 1 . 1 12 12 THR CB C 13 75.079 0.000 . 1 . . . . . 12 THR CB . 28122 1 68 . 1 . 1 12 12 THR CG2 C 13 23.072 0.000 . 1 . . . . . 12 THR CG2 . 28122 1 69 . 1 . 1 12 12 THR N N 15 103.980 0.128 . 1 . . . . . 12 THR N . 28122 1 70 . 1 . 1 13 13 VAL H H 1 11.033 0.000 . 1 . . . . . 13 VAL H . 28122 1 71 . 1 . 1 13 13 VAL C C 13 178.895 0.000 . 1 . . . . . 13 VAL C . 28122 1 72 . 1 . 1 13 13 VAL CA C 13 66.272 0.000 . 1 . . . . . 13 VAL CA . 28122 1 73 . 1 . 1 13 13 VAL CB C 13 32.006 0.000 . 1 . . . . . 13 VAL CB . 28122 1 74 . 1 . 1 13 13 VAL CG1 C 13 21.695 0.000 . 2 . . . . . 13 VAL CG1 . 28122 1 75 . 1 . 1 13 13 VAL CG2 C 13 21.356 0.000 . 2 . . . . . 13 VAL CG2 . 28122 1 76 . 1 . 1 13 13 VAL N N 15 123.740 0.004 . 1 . . . . . 13 VAL N . 28122 1 77 . 1 . 1 14 14 GLU H H 1 8.297 0.000 . 1 . . . . . 14 GLU H . 28122 1 78 . 1 . 1 14 14 GLU C C 13 178.408 0.009 . 1 . . . . . 14 GLU C . 28122 1 79 . 1 . 1 14 14 GLU CA C 13 60.123 0.000 . 1 . . . . . 14 GLU CA . 28122 1 80 . 1 . 1 14 14 GLU N N 15 120.404 0.049 . 1 . . . . . 14 GLU N . 28122 1 81 . 1 . 1 15 15 LEU H H 1 7.689 0.000 . 1 . . . . . 15 LEU H . 28122 1 82 . 1 . 1 15 15 LEU C C 13 178.060 0.020 . 1 . . . . . 15 LEU C . 28122 1 83 . 1 . 1 15 15 LEU CA C 13 56.687 0.003 . 1 . . . . . 15 LEU CA . 28122 1 84 . 1 . 1 15 15 LEU CB C 13 41.982 0.000 . 1 . . . . . 15 LEU CB . 28122 1 85 . 1 . 1 15 15 LEU CD1 C 13 23.058 0.000 . 1 . . . . . 15 LEU CD1 . 28122 1 86 . 1 . 1 15 15 LEU N N 15 121.685 0.024 . 1 . . . . . 15 LEU N . 28122 1 87 . 1 . 1 16 16 LEU C C 13 179.669 0.000 . 1 . . . . . 16 LEU C . 28122 1 88 . 1 . 1 16 16 LEU CA C 13 55.672 0.000 . 1 . . . . . 16 LEU CA . 28122 1 89 . 1 . 1 16 16 LEU CB C 13 40.229 0.000 . 1 . . . . . 16 LEU CB . 28122 1 90 . 1 . 1 16 16 LEU N N 15 119.722 0.161 . 1 . . . . . 16 LEU N . 28122 1 91 . 1 . 1 17 17 SER H H 1 7.605 0.000 . 1 . . . . . 17 SER H . 28122 1 92 . 1 . 1 17 17 SER C C 13 173.877 0.023 . 1 . . . . . 17 SER C . 28122 1 93 . 1 . 1 17 17 SER CA C 13 60.250 0.000 . 1 . . . . . 17 SER CA . 28122 1 94 . 1 . 1 17 17 SER CB C 13 62.786 0.000 . 1 . . . . . 17 SER CB . 28122 1 95 . 1 . 1 17 17 SER N N 15 113.067 0.072 . 1 . . . . . 17 SER N . 28122 1 96 . 1 . 1 18 18 PHE H H 1 7.797 0.000 . 1 . . . . . 18 PHE H . 28122 1 97 . 1 . 1 18 18 PHE CA C 13 57.411 0.000 . 1 . . . . . 18 PHE CA . 28122 1 98 . 1 . 1 18 18 PHE CB C 13 41.423 0.000 . 1 . . . . . 18 PHE CB . 28122 1 99 . 1 . 1 18 18 PHE N N 15 121.123 0.000 . 1 . . . . . 18 PHE N . 28122 1 100 . 1 . 1 19 19 LEU C C 13 174.115 0.000 . 1 . . . . . 19 LEU C . 28122 1 101 . 1 . 1 20 20 PRO C C 13 177.434 0.000 . 1 . . . . . 20 PRO C . 28122 1 102 . 1 . 1 20 20 PRO CA C 13 61.526 0.000 . 1 . . . . . 20 PRO CA . 28122 1 103 . 1 . 1 20 20 PRO CB C 13 32.731 0.000 . 1 . . . . . 20 PRO CB . 28122 1 104 . 1 . 1 20 20 PRO CG C 13 27.797 0.000 . 1 . . . . . 20 PRO CG . 28122 1 105 . 1 . 1 20 20 PRO CD C 13 50.571 0.000 . 1 . . . . . 20 PRO CD . 28122 1 106 . 1 . 1 20 20 PRO N N 15 134.486 0.018 . 1 . . . . . 20 PRO N . 28122 1 107 . 1 . 1 21 21 SER H H 1 8.775 0.000 . 1 . . . . . 21 SER H . 28122 1 108 . 1 . 1 21 21 SER C C 13 174.720 0.000 . 1 . . . . . 21 SER C . 28122 1 109 . 1 . 1 21 21 SER CA C 13 61.390 0.000 . 1 . . . . . 21 SER CA . 28122 1 110 . 1 . 1 21 21 SER CB C 13 62.909 0.000 . 1 . . . . . 21 SER CB . 28122 1 111 . 1 . 1 21 21 SER N N 15 116.616 0.024 . 1 . . . . . 21 SER N . 28122 1 112 . 1 . 1 22 22 ASP H H 1 8.104 0.000 . 1 . . . . . 22 ASP H . 28122 1 113 . 1 . 1 22 22 ASP C C 13 176.234 0.000 . 1 . . . . . 22 ASP C . 28122 1 114 . 1 . 1 22 22 ASP CA C 13 52.855 0.000 . 1 . . . . . 22 ASP CA . 28122 1 115 . 1 . 1 22 22 ASP CB C 13 39.231 0.000 . 1 . . . . . 22 ASP CB . 28122 1 116 . 1 . 1 22 22 ASP CG C 13 180.929 0.000 . 1 . . . . . 22 ASP CG . 28122 1 117 . 1 . 1 22 22 ASP N N 15 115.056 0.064 . 1 . . . . . 22 ASP N . 28122 1 118 . 1 . 1 23 23 PHE H H 1 7.720 0.000 . 1 . . . . . 23 PHE H . 28122 1 119 . 1 . 1 23 23 PHE C C 13 173.826 0.000 . 1 . . . . . 23 PHE C . 28122 1 120 . 1 . 1 23 23 PHE CA C 13 59.464 0.000 . 1 . . . . . 23 PHE CA . 28122 1 121 . 1 . 1 23 23 PHE CB C 13 39.010 0.000 . 1 . . . . . 23 PHE CB . 28122 1 122 . 1 . 1 23 23 PHE N N 15 119.239 0.174 . 1 . . . . . 23 PHE N . 28122 1 123 . 1 . 1 24 24 PHE H H 1 6.183 0.000 . 1 . . . . . 24 PHE H . 28122 1 124 . 1 . 1 24 24 PHE C C 13 174.184 0.047 . 1 . . . . . 24 PHE C . 28122 1 125 . 1 . 1 24 24 PHE CA C 13 57.445 0.000 . 1 . . . . . 24 PHE CA . 28122 1 126 . 1 . 1 24 24 PHE CB C 13 38.411 0.003 . 1 . . . . . 24 PHE CB . 28122 1 127 . 1 . 1 24 24 PHE N N 15 112.870 0.155 . 1 . . . . . 24 PHE N . 28122 1 128 . 1 . 1 25 25 PRO C C 13 174.112 0.005 . 1 . . . . . 25 PRO C . 28122 1 129 . 1 . 1 25 25 PRO CA C 13 61.907 0.000 . 1 . . . . . 25 PRO CA . 28122 1 130 . 1 . 1 25 25 PRO CB C 13 32.163 0.000 . 1 . . . . . 25 PRO CB . 28122 1 131 . 1 . 1 25 25 PRO CG C 13 27.945 0.000 . 1 . . . . . 25 PRO CG . 28122 1 132 . 1 . 1 25 25 PRO CD C 13 50.534 0.000 . 1 . . . . . 25 PRO CD . 28122 1 133 . 1 . 1 25 25 PRO N N 15 133.243 0.000 . 1 . . . . . 25 PRO N . 28122 1 134 . 1 . 1 26 26 SER H H 1 8.896 0.000 . 1 . . . . . 26 SER H . 28122 1 135 . 1 . 1 26 26 SER C C 13 174.085 0.000 . 1 . . . . . 26 SER C . 28122 1 136 . 1 . 1 26 26 SER CA C 13 57.071 0.000 . 1 . . . . . 26 SER CA . 28122 1 137 . 1 . 1 26 26 SER CB C 13 64.307 0.000 . 1 . . . . . 26 SER CB . 28122 1 138 . 1 . 1 26 26 SER N N 15 115.871 0.158 . 1 . . . . . 26 SER N . 28122 1 139 . 1 . 1 27 27 VAL H H 1 8.805 0.000 . 1 . . . . . 27 VAL H . 28122 1 140 . 1 . 1 27 27 VAL C C 13 177.425 0.000 . 1 . . . . . 27 VAL C . 28122 1 141 . 1 . 1 27 27 VAL CA C 13 67.449 0.000 . 1 . . . . . 27 VAL CA . 28122 1 142 . 1 . 1 27 27 VAL CB C 13 31.079 0.000 . 1 . . . . . 27 VAL CB . 28122 1 143 . 1 . 1 27 27 VAL CG1 C 13 22.611 0.000 . 2 . . . . . 27 VAL CG1 . 28122 1 144 . 1 . 1 27 27 VAL CG2 C 13 20.200 0.000 . 2 . . . . . 27 VAL CG2 . 28122 1 145 . 1 . 1 27 27 VAL N N 15 120.580 0.028 . 1 . . . . . 27 VAL N . 28122 1 146 . 1 . 1 28 28 ARG H H 1 8.272 0.000 . 1 . . . . . 28 ARG H . 28122 1 147 . 1 . 1 28 28 ARG C C 13 177.729 0.004 . 1 . . . . . 28 ARG C . 28122 1 148 . 1 . 1 28 28 ARG CA C 13 58.933 0.000 . 1 . . . . . 28 ARG CA . 28122 1 149 . 1 . 1 28 28 ARG CB C 13 30.275 0.000 . 1 . . . . . 28 ARG CB . 28122 1 150 . 1 . 1 28 28 ARG CG C 13 26.267 0.000 . 1 . . . . . 28 ARG CG . 28122 1 151 . 1 . 1 28 28 ARG N N 15 118.228 0.181 . 1 . . . . . 28 ARG N . 28122 1 152 . 1 . 1 29 29 ASP H H 1 7.841 0.000 . 1 . . . . . 29 ASP H . 28122 1 153 . 1 . 1 29 29 ASP C C 13 178.353 0.017 . 1 . . . . . 29 ASP C . 28122 1 154 . 1 . 1 29 29 ASP CA C 13 57.260 0.001 . 1 . . . . . 29 ASP CA . 28122 1 155 . 1 . 1 29 29 ASP CB C 13 39.625 0.003 . 1 . . . . . 29 ASP CB . 28122 1 156 . 1 . 1 29 29 ASP CG C 13 180.133 0.014 . 1 . . . . . 29 ASP CG . 28122 1 157 . 1 . 1 29 29 ASP N N 15 118.886 0.119 . 1 . . . . . 29 ASP N . 28122 1 158 . 1 . 1 30 30 LEU H H 1 8.160 0.000 . 1 . . . . . 30 LEU H . 28122 1 159 . 1 . 1 30 30 LEU C C 13 178.549 0.021 . 1 . . . . . 30 LEU C . 28122 1 160 . 1 . 1 30 30 LEU CA C 13 58.009 0.000 . 1 . . . . . 30 LEU CA . 28122 1 161 . 1 . 1 30 30 LEU CB C 13 42.108 0.000 . 1 . . . . . 30 LEU CB . 28122 1 162 . 1 . 1 30 30 LEU CG C 13 27.415 0.000 . 1 . . . . . 30 LEU CG . 28122 1 163 . 1 . 1 30 30 LEU CD1 C 13 22.473 0.000 . 2 . . . . . 30 LEU CD1 . 28122 1 164 . 1 . 1 30 30 LEU CD2 C 13 23.583 0.000 . 2 . . . . . 30 LEU CD2 . 28122 1 165 . 1 . 1 30 30 LEU N N 15 122.788 0.067 . 1 . . . . . 30 LEU N . 28122 1 166 . 1 . 1 31 31 LEU H H 1 9.067 0.000 . 1 . . . . . 31 LEU H . 28122 1 167 . 1 . 1 31 31 LEU C C 13 180.190 0.037 . 1 . . . . . 31 LEU C . 28122 1 168 . 1 . 1 31 31 LEU CA C 13 58.229 0.016 . 1 . . . . . 31 LEU CA . 28122 1 169 . 1 . 1 31 31 LEU CB C 13 40.836 0.007 . 1 . . . . . 31 LEU CB . 28122 1 170 . 1 . 1 31 31 LEU CG C 13 26.321 0.015 . 1 . . . . . 31 LEU CG . 28122 1 171 . 1 . 1 31 31 LEU CD1 C 13 23.340 0.022 . 1 . . . . . 31 LEU CD1 . 28122 1 172 . 1 . 1 31 31 LEU N N 15 121.966 0.131 . 1 . . . . . 31 LEU N . 28122 1 173 . 1 . 1 32 32 ASP H H 1 8.630 0.000 . 1 . . . . . 32 ASP H . 28122 1 174 . 1 . 1 32 32 ASP C C 13 179.542 0.002 . 1 . . . . . 32 ASP C . 28122 1 175 . 1 . 1 32 32 ASP CA C 13 57.277 0.002 . 1 . . . . . 32 ASP CA . 28122 1 176 . 1 . 1 32 32 ASP CB C 13 39.776 0.005 . 1 . . . . . 32 ASP CB . 28122 1 177 . 1 . 1 32 32 ASP CG C 13 178.609 0.005 . 1 . . . . . 32 ASP CG . 28122 1 178 . 1 . 1 32 32 ASP N N 15 120.457 0.034 . 1 . . . . . 32 ASP N . 28122 1 179 . 1 . 1 33 33 THR H H 1 7.889 0.000 . 1 . . . . . 33 THR H . 28122 1 180 . 1 . 1 33 33 THR C C 13 175.411 0.031 . 1 . . . . . 33 THR C . 28122 1 181 . 1 . 1 33 33 THR CA C 13 67.795 0.002 . 1 . . . . . 33 THR CA . 28122 1 182 . 1 . 1 33 33 THR CB C 13 67.557 0.045 . 1 . . . . . 33 THR CB . 28122 1 183 . 1 . 1 33 33 THR CG2 C 13 21.644 0.003 . 1 . . . . . 33 THR CG2 . 28122 1 184 . 1 . 1 33 33 THR N N 15 119.630 0.000 . 1 . . . . . 33 THR N . 28122 1 185 . 1 . 1 34 34 ALA H H 1 8.644 0.000 . 1 . . . . . 34 ALA H . 28122 1 186 . 1 . 1 34 34 ALA C C 13 178.913 0.066 . 1 . . . . . 34 ALA C . 28122 1 187 . 1 . 1 34 34 ALA CA C 13 55.359 0.000 . 1 . . . . . 34 ALA CA . 28122 1 188 . 1 . 1 34 34 ALA CB C 13 16.734 0.000 . 1 . . . . . 34 ALA CB . 28122 1 189 . 1 . 1 34 34 ALA N N 15 122.681 0.128 . 1 . . . . . 34 ALA N . 28122 1 190 . 1 . 1 35 35 SER H H 1 8.325 0.000 . 1 . . . . . 35 SER H . 28122 1 191 . 1 . 1 35 35 SER C C 13 176.639 0.000 . 1 . . . . . 35 SER C . 28122 1 192 . 1 . 1 35 35 SER CA C 13 60.724 0.000 . 1 . . . . . 35 SER CA . 28122 1 193 . 1 . 1 35 35 SER CB C 13 63.063 0.000 . 1 . . . . . 35 SER CB . 28122 1 194 . 1 . 1 35 35 SER N N 15 110.503 0.149 . 1 . . . . . 35 SER N . 28122 1 195 . 1 . 1 36 36 ALA H H 1 7.994 0.000 . 1 . . . . . 36 ALA H . 28122 1 196 . 1 . 1 36 36 ALA C C 13 179.115 0.006 . 1 . . . . . 36 ALA C . 28122 1 197 . 1 . 1 36 36 ALA CA C 13 54.524 0.000 . 1 . . . . . 36 ALA CA . 28122 1 198 . 1 . 1 36 36 ALA CB C 13 19.232 0.000 . 1 . . . . . 36 ALA CB . 28122 1 199 . 1 . 1 36 36 ALA N N 15 120.693 0.061 . 1 . . . . . 36 ALA N . 28122 1 200 . 1 . 1 37 37 LEU H H 1 7.569 0.000 . 1 . . . . . 37 LEU H . 28122 1 201 . 1 . 1 37 37 LEU C C 13 178.734 0.067 . 1 . . . . . 37 LEU C . 28122 1 202 . 1 . 1 37 37 LEU CA C 13 55.668 0.000 . 1 . . . . . 37 LEU CA . 28122 1 203 . 1 . 1 37 37 LEU CB C 13 42.998 0.007 . 1 . . . . . 37 LEU CB . 28122 1 204 . 1 . 1 37 37 LEU CG C 13 27.179 0.003 . 1 . . . . . 37 LEU CG . 28122 1 205 . 1 . 1 37 37 LEU CD1 C 13 22.984 0.002 . 2 . . . . . 37 LEU CD1 . 28122 1 206 . 1 . 1 37 37 LEU CD2 C 13 25.386 0.010 . 2 . . . . . 37 LEU CD2 . 28122 1 207 . 1 . 1 37 37 LEU N N 15 111.511 0.055 . 1 . . . . . 37 LEU N . 28122 1 208 . 1 . 1 38 38 TYR H H 1 7.927 0.000 . 1 . . . . . 38 TYR H . 28122 1 209 . 1 . 1 38 38 TYR C C 13 175.907 0.000 . 1 . . . . . 38 TYR C . 28122 1 210 . 1 . 1 38 38 TYR CA C 13 56.828 0.000 . 1 . . . . . 38 TYR CA . 28122 1 211 . 1 . 1 38 38 TYR CB C 13 39.302 0.000 . 1 . . . . . 38 TYR CB . 28122 1 212 . 1 . 1 38 38 TYR N N 15 113.437 0.094 . 1 . . . . . 38 TYR N . 28122 1 213 . 1 . 1 39 39 ARG H H 1 7.681 0.000 . 1 . . . . . 39 ARG H . 28122 1 214 . 1 . 1 39 39 ARG C C 13 176.976 0.000 . 1 . . . . . 39 ARG C . 28122 1 215 . 1 . 1 39 39 ARG CA C 13 61.854 0.000 . 1 . . . . . 39 ARG CA . 28122 1 216 . 1 . 1 39 39 ARG CB C 13 30.441 0.000 . 1 . . . . . 39 ARG CB . 28122 1 217 . 1 . 1 39 39 ARG CG C 13 26.731 0.000 . 1 . . . . . 39 ARG CG . 28122 1 218 . 1 . 1 39 39 ARG CD C 13 43.444 0.000 . 1 . . . . . 39 ARG CD . 28122 1 219 . 1 . 1 39 39 ARG N N 15 121.151 0.000 . 1 . . . . . 39 ARG N . 28122 1 220 . 1 . 1 40 40 GLU H H 1 8.687 0.000 . 1 . . . . . 40 GLU H . 28122 1 221 . 1 . 1 40 40 GLU C C 13 179.420 0.000 . 1 . . . . . 40 GLU C . 28122 1 222 . 1 . 1 40 40 GLU CA C 13 59.877 0.000 . 1 . . . . . 40 GLU CA . 28122 1 223 . 1 . 1 40 40 GLU CB C 13 28.681 0.000 . 1 . . . . . 40 GLU CB . 28122 1 224 . 1 . 1 40 40 GLU CG C 13 36.820 0.000 . 1 . . . . . 40 GLU CG . 28122 1 225 . 1 . 1 40 40 GLU N N 15 115.835 0.047 . 1 . . . . . 40 GLU N . 28122 1 226 . 1 . 1 41 41 ALA H H 1 8.101 0.000 . 1 . . . . . 41 ALA H . 28122 1 227 . 1 . 1 41 41 ALA C C 13 182.594 0.050 . 1 . . . . . 41 ALA C . 28122 1 228 . 1 . 1 41 41 ALA CA C 13 54.774 0.000 . 1 . . . . . 41 ALA CA . 28122 1 229 . 1 . 1 41 41 ALA CB C 13 19.028 0.000 . 1 . . . . . 41 ALA CB . 28122 1 230 . 1 . 1 41 41 ALA N N 15 120.778 0.001 . 1 . . . . . 41 ALA N . 28122 1 231 . 1 . 1 42 42 LEU H H 1 9.273 0.000 . 1 . . . . . 42 LEU H . 28122 1 232 . 1 . 1 42 42 LEU C C 13 179.664 0.000 . 1 . . . . . 42 LEU C . 28122 1 233 . 1 . 1 42 42 LEU CA C 13 58.279 0.000 . 1 . . . . . 42 LEU CA . 28122 1 234 . 1 . 1 42 42 LEU CB C 13 40.914 0.000 . 1 . . . . . 42 LEU CB . 28122 1 235 . 1 . 1 42 42 LEU CG C 13 27.184 0.000 . 1 . . . . . 42 LEU CG . 28122 1 236 . 1 . 1 42 42 LEU CD1 C 13 23.977 0.000 . 2 . . . . . 42 LEU CD1 . 28122 1 237 . 1 . 1 42 42 LEU CD2 C 13 26.075 0.005 . 2 . . . . . 42 LEU CD2 . 28122 1 238 . 1 . 1 42 42 LEU N N 15 119.280 0.013 . 1 . . . . . 42 LEU N . 28122 1 239 . 1 . 1 43 43 GLU H H 1 8.528 0.000 . 1 . . . . . 43 GLU H . 28122 1 240 . 1 . 1 43 43 GLU C C 13 174.952 0.000 . 1 . . . . . 43 GLU C . 28122 1 241 . 1 . 1 43 43 GLU CA C 13 57.420 0.000 . 1 . . . . . 43 GLU CA . 28122 1 242 . 1 . 1 43 43 GLU CB C 13 30.156 0.000 . 1 . . . . . 43 GLU CB . 28122 1 243 . 1 . 1 43 43 GLU CG C 13 37.317 0.000 . 1 . . . . . 43 GLU CG . 28122 1 244 . 1 . 1 43 43 GLU CD C 13 183.237 0.000 . 1 . . . . . 43 GLU CD . 28122 1 245 . 1 . 1 43 43 GLU N N 15 118.585 0.127 . 1 . . . . . 43 GLU N . 28122 1 246 . 1 . 1 44 44 SER H H 1 7.294 0.000 . 1 . . . . . 44 SER H . 28122 1 247 . 1 . 1 44 44 SER C C 13 172.771 0.016 . 1 . . . . . 44 SER C . 28122 1 248 . 1 . 1 44 44 SER CA C 13 57.777 0.000 . 1 . . . . . 44 SER CA . 28122 1 249 . 1 . 1 44 44 SER CB C 13 63.443 0.000 . 1 . . . . . 44 SER CB . 28122 1 250 . 1 . 1 44 44 SER N N 15 116.205 0.160 . 1 . . . . . 44 SER N . 28122 1 251 . 1 . 1 45 45 PRO C C 13 174.728 0.000 . 1 . . . . . 45 PRO C . 28122 1 252 . 1 . 1 45 45 PRO CA C 13 62.395 0.000 . 1 . . . . . 45 PRO CA . 28122 1 253 . 1 . 1 45 45 PRO CB C 13 30.584 0.000 . 1 . . . . . 45 PRO CB . 28122 1 254 . 1 . 1 45 45 PRO CG C 13 27.032 0.000 . 1 . . . . . 45 PRO CG . 28122 1 255 . 1 . 1 45 45 PRO CD C 13 49.872 0.000 . 1 . . . . . 45 PRO CD . 28122 1 256 . 1 . 1 45 45 PRO N N 15 132.037 0.095 . 1 . . . . . 45 PRO N . 28122 1 257 . 1 . 1 46 46 GLU H H 1 7.616 0.000 . 1 . . . . . 46 GLU H . 28122 1 258 . 1 . 1 46 46 GLU C C 13 175.679 0.000 . 1 . . . . . 46 GLU C . 28122 1 259 . 1 . 1 46 46 GLU CA C 13 53.973 0.000 . 1 . . . . . 46 GLU CA . 28122 1 260 . 1 . 1 46 46 GLU CB C 13 31.075 0.000 . 1 . . . . . 46 GLU CB . 28122 1 261 . 1 . 1 46 46 GLU CG C 13 35.661 0.000 . 1 . . . . . 46 GLU CG . 28122 1 262 . 1 . 1 46 46 GLU CD C 13 183.551 0.000 . 1 . . . . . 46 GLU CD . 28122 1 263 . 1 . 1 46 46 GLU N N 15 117.916 0.181 . 1 . . . . . 46 GLU N . 28122 1 264 . 1 . 1 47 47 HIS H H 1 8.133 0.000 . 1 . . . . . 47 HIS H . 28122 1 265 . 1 . 1 47 47 HIS C C 13 178.546 0.011 . 1 . . . . . 47 HIS C . 28122 1 266 . 1 . 1 47 47 HIS CA C 13 59.230 0.000 . 1 . . . . . 47 HIS CA . 28122 1 267 . 1 . 1 47 47 HIS CB C 13 28.300 0.000 . 1 . . . . . 47 HIS CB . 28122 1 268 . 1 . 1 47 47 HIS N N 15 120.770 0.000 . 1 . . . . . 47 HIS N . 28122 1 269 . 1 . 1 48 48 CYS H H 1 8.713 0.000 . 1 . . . . . 48 CYS H . 28122 1 270 . 1 . 1 48 48 CYS C C 13 175.116 0.003 . 1 . . . . . 48 CYS C . 28122 1 271 . 1 . 1 48 48 CYS CA C 13 65.255 0.000 . 1 . . . . . 48 CYS CA . 28122 1 272 . 1 . 1 48 48 CYS CB C 13 22.886 0.000 . 1 . . . . . 48 CYS CB . 28122 1 273 . 1 . 1 48 48 CYS N N 15 107.865 0.109 . 1 . . . . . 48 CYS N . 28122 1 274 . 1 . 1 49 49 SER H H 1 8.855 0.000 . 1 . . . . . 49 SER H . 28122 1 275 . 1 . 1 49 49 SER C C 13 173.222 0.013 . 1 . . . . . 49 SER C . 28122 1 276 . 1 . 1 49 49 SER CA C 13 59.274 0.000 . 1 . . . . . 49 SER CA . 28122 1 277 . 1 . 1 49 49 SER CB C 13 64.381 0.000 . 1 . . . . . 49 SER CB . 28122 1 278 . 1 . 1 49 49 SER N N 15 118.730 0.096 . 1 . . . . . 49 SER N . 28122 1 279 . 1 . 1 50 50 PRO C C 13 178.952 0.000 . 1 . . . . . 50 PRO C . 28122 1 280 . 1 . 1 50 50 PRO CA C 13 64.876 0.000 . 1 . . . . . 50 PRO CA . 28122 1 281 . 1 . 1 50 50 PRO CB C 13 32.431 0.000 . 1 . . . . . 50 PRO CB . 28122 1 282 . 1 . 1 50 50 PRO CG C 13 27.093 0.000 . 1 . . . . . 50 PRO CG . 28122 1 283 . 1 . 1 50 50 PRO CD C 13 50.565 0.000 . 1 . . . . . 50 PRO CD . 28122 1 284 . 1 . 1 50 50 PRO N N 15 133.292 0.010 . 1 . . . . . 50 PRO N . 28122 1 285 . 1 . 1 51 51 HIS H H 1 7.552 0.000 . 1 . . . . . 51 HIS H . 28122 1 286 . 1 . 1 51 51 HIS C C 13 177.534 0.000 . 1 . . . . . 51 HIS C . 28122 1 287 . 1 . 1 51 51 HIS CA C 13 59.321 0.000 . 1 . . . . . 51 HIS CA . 28122 1 288 . 1 . 1 51 51 HIS CB C 13 28.776 0.000 . 1 . . . . . 51 HIS CB . 28122 1 289 . 1 . 1 51 51 HIS N N 15 113.304 0.194 . 1 . . . . . 51 HIS N . 28122 1 290 . 1 . 1 52 52 HIS H H 1 8.040 0.000 . 1 . . . . . 52 HIS H . 28122 1 291 . 1 . 1 52 52 HIS C C 13 178.091 0.000 . 1 . . . . . 52 HIS C . 28122 1 292 . 1 . 1 52 52 HIS CA C 13 61.800 0.000 . 1 . . . . . 52 HIS CA . 28122 1 293 . 1 . 1 52 52 HIS CB C 13 29.593 0.000 . 1 . . . . . 52 HIS CB . 28122 1 294 . 1 . 1 52 52 HIS CG C 13 138.461 0.000 . 1 . . . . . 52 HIS CG . 28122 1 295 . 1 . 1 52 52 HIS N N 15 119.391 0.082 . 1 . . . . . 52 HIS N . 28122 1 296 . 1 . 1 53 53 THR H H 1 8.280 0.000 . 1 . . . . . 53 THR H . 28122 1 297 . 1 . 1 53 53 THR C C 13 177.200 0.000 . 1 . . . . . 53 THR C . 28122 1 298 . 1 . 1 53 53 THR CA C 13 67.820 0.000 . 1 . . . . . 53 THR CA . 28122 1 299 . 1 . 1 53 53 THR CB C 13 69.093 0.000 . 1 . . . . . 53 THR CB . 28122 1 300 . 1 . 1 53 53 THR CG2 C 13 21.590 0.000 . 1 . . . . . 53 THR CG2 . 28122 1 301 . 1 . 1 53 53 THR N N 15 117.493 0.185 . 1 . . . . . 53 THR N . 28122 1 302 . 1 . 1 54 54 ALA H H 1 8.209 0.000 . 1 . . . . . 54 ALA H . 28122 1 303 . 1 . 1 54 54 ALA C C 13 179.351 0.000 . 1 . . . . . 54 ALA C . 28122 1 304 . 1 . 1 54 54 ALA CA C 13 56.236 0.000 . 1 . . . . . 54 ALA CA . 28122 1 305 . 1 . 1 54 54 ALA CB C 13 17.212 0.000 . 1 . . . . . 54 ALA CB . 28122 1 306 . 1 . 1 54 54 ALA N N 15 122.451 0.013 . 1 . . . . . 54 ALA N . 28122 1 307 . 1 . 1 55 55 LEU H H 1 8.247 0.000 . 1 . . . . . 55 LEU H . 28122 1 308 . 1 . 1 55 55 LEU C C 13 178.424 0.087 . 1 . . . . . 55 LEU C . 28122 1 309 . 1 . 1 55 55 LEU CA C 13 57.855 0.017 . 1 . . . . . 55 LEU CA . 28122 1 310 . 1 . 1 55 55 LEU CB C 13 42.432 0.010 . 1 . . . . . 55 LEU CB . 28122 1 311 . 1 . 1 55 55 LEU CG C 13 26.859 0.003 . 1 . . . . . 55 LEU CG . 28122 1 312 . 1 . 1 55 55 LEU CD1 C 13 24.777 0.000 . 1 . . . . . 55 LEU CD1 . 28122 1 313 . 1 . 1 55 55 LEU N N 15 119.191 0.310 . 1 . . . . . 55 LEU N . 28122 1 314 . 1 . 1 56 56 ARG H H 1 8.785 0.000 . 1 . . . . . 56 ARG H . 28122 1 315 . 1 . 1 56 56 ARG C C 13 177.675 0.013 . 1 . . . . . 56 ARG C . 28122 1 316 . 1 . 1 56 56 ARG CA C 13 60.611 0.027 . 1 . . . . . 56 ARG CA . 28122 1 317 . 1 . 1 56 56 ARG CB C 13 30.761 0.000 . 1 . . . . . 56 ARG CB . 28122 1 318 . 1 . 1 56 56 ARG CG C 13 30.140 0.016 . 1 . . . . . 56 ARG CG . 28122 1 319 . 1 . 1 56 56 ARG CD C 13 44.379 0.026 . 1 . . . . . 56 ARG CD . 28122 1 320 . 1 . 1 56 56 ARG CZ C 13 158.871 0.000 . 1 . . . . . 56 ARG CZ . 28122 1 321 . 1 . 1 56 56 ARG N N 15 117.107 0.014 . 1 . . . . . 56 ARG N . 28122 1 322 . 1 . 1 56 56 ARG NE N 15 88.985 0.000 . 1 . . . . . 56 ARG NE . 28122 1 323 . 1 . 1 57 57 GLN H H 1 7.375 0.000 . 1 . . . . . 57 GLN H . 28122 1 324 . 1 . 1 57 57 GLN C C 13 178.617 0.000 . 1 . . . . . 57 GLN C . 28122 1 325 . 1 . 1 57 57 GLN CA C 13 57.228 0.000 . 1 . . . . . 57 GLN CA . 28122 1 326 . 1 . 1 57 57 GLN CB C 13 27.640 0.000 . 1 . . . . . 57 GLN CB . 28122 1 327 . 1 . 1 57 57 GLN N N 15 112.944 0.133 . 1 . . . . . 57 GLN N . 28122 1 328 . 1 . 1 58 58 ALA H H 1 8.658 0.000 . 1 . . . . . 58 ALA H . 28122 1 329 . 1 . 1 58 58 ALA C C 13 179.340 0.000 . 1 . . . . . 58 ALA C . 28122 1 330 . 1 . 1 58 58 ALA CA C 13 55.635 0.000 . 1 . . . . . 58 ALA CA . 28122 1 331 . 1 . 1 58 58 ALA CB C 13 18.529 0.000 . 1 . . . . . 58 ALA CB . 28122 1 332 . 1 . 1 58 58 ALA N N 15 122.010 0.155 . 1 . . . . . 58 ALA N . 28122 1 333 . 1 . 1 59 59 ILE H H 1 8.804 0.000 . 1 . . . . . 59 ILE H . 28122 1 334 . 1 . 1 59 59 ILE C C 13 179.250 0.000 . 1 . . . . . 59 ILE C . 28122 1 335 . 1 . 1 59 59 ILE CA C 13 66.046 0.000 . 1 . . . . . 59 ILE CA . 28122 1 336 . 1 . 1 59 59 ILE CB C 13 38.432 0.000 . 1 . . . . . 59 ILE CB . 28122 1 337 . 1 . 1 59 59 ILE CG1 C 13 30.171 0.000 . 1 . . . . . 59 ILE CG1 . 28122 1 338 . 1 . 1 59 59 ILE CG2 C 13 17.202 0.000 . 1 . . . . . 59 ILE CG2 . 28122 1 339 . 1 . 1 59 59 ILE CD1 C 13 14.875 0.000 . 1 . . . . . 59 ILE CD1 . 28122 1 340 . 1 . 1 59 59 ILE N N 15 118.148 0.016 . 1 . . . . . 59 ILE N . 28122 1 341 . 1 . 1 60 60 LEU H H 1 7.936 0.000 . 1 . . . . . 60 LEU H . 28122 1 342 . 1 . 1 60 60 LEU C C 13 180.246 0.000 . 1 . . . . . 60 LEU C . 28122 1 343 . 1 . 1 60 60 LEU CA C 13 57.528 0.000 . 1 . . . . . 60 LEU CA . 28122 1 344 . 1 . 1 60 60 LEU CB C 13 41.617 0.000 . 1 . . . . . 60 LEU CB . 28122 1 345 . 1 . 1 60 60 LEU CG C 13 26.893 0.000 . 1 . . . . . 60 LEU CG . 28122 1 346 . 1 . 1 60 60 LEU N N 15 121.478 0.023 . 1 . . . . . 60 LEU N . 28122 1 347 . 1 . 1 61 61 CYS H H 1 8.588 0.000 . 1 . . . . . 61 CYS H . 28122 1 348 . 1 . 1 61 61 CYS C C 13 176.707 0.012 . 1 . . . . . 61 CYS C . 28122 1 349 . 1 . 1 61 61 CYS CA C 13 64.088 0.000 . 1 . . . . . 61 CYS CA . 28122 1 350 . 1 . 1 61 61 CYS CB C 13 27.474 0.000 . 1 . . . . . 61 CYS CB . 28122 1 351 . 1 . 1 61 61 CYS N N 15 119.246 0.191 . 1 . . . . . 61 CYS N . 28122 1 352 . 1 . 1 62 62 TRP H H 1 8.780 0.000 . 1 . . . . . 62 TRP H . 28122 1 353 . 1 . 1 62 62 TRP C C 13 177.847 0.029 . 1 . . . . . 62 TRP C . 28122 1 354 . 1 . 1 62 62 TRP CA C 13 59.998 0.000 . 1 . . . . . 62 TRP CA . 28122 1 355 . 1 . 1 62 62 TRP CB C 13 28.789 0.029 . 1 . . . . . 62 TRP CB . 28122 1 356 . 1 . 1 62 62 TRP CG C 13 110.336 0.000 . 1 . . . . . 62 TRP CG . 28122 1 357 . 1 . 1 62 62 TRP CD1 C 13 125.595 0.000 . 1 . . . . . 62 TRP CD1 . 28122 1 358 . 1 . 1 62 62 TRP N N 15 120.822 0.005 . 1 . . . . . 62 TRP N . 28122 1 359 . 1 . 1 63 63 GLY H H 1 8.179 0.000 . 1 . . . . . 63 GLY H . 28122 1 360 . 1 . 1 63 63 GLY C C 13 177.265 0.000 . 1 . . . . . 63 GLY C . 28122 1 361 . 1 . 1 63 63 GLY CA C 13 47.330 0.000 . 1 . . . . . 63 GLY CA . 28122 1 362 . 1 . 1 63 63 GLY N N 15 104.913 0.052 . 1 . . . . . 63 GLY N . 28122 1 363 . 1 . 1 64 64 GLU H H 1 7.881 0.000 . 1 . . . . . 64 GLU H . 28122 1 364 . 1 . 1 64 64 GLU C C 13 180.171 0.000 . 1 . . . . . 64 GLU C . 28122 1 365 . 1 . 1 64 64 GLU CA C 13 58.355 0.000 . 1 . . . . . 64 GLU CA . 28122 1 366 . 1 . 1 64 64 GLU CB C 13 28.483 0.000 . 1 . . . . . 64 GLU CB . 28122 1 367 . 1 . 1 64 64 GLU CG C 13 35.477 0.000 . 1 . . . . . 64 GLU CG . 28122 1 368 . 1 . 1 64 64 GLU CD C 13 182.268 0.000 . 1 . . . . . 64 GLU CD . 28122 1 369 . 1 . 1 64 64 GLU N N 15 121.479 0.038 . 1 . . . . . 64 GLU N . 28122 1 370 . 1 . 1 65 65 LEU H H 1 8.238 0.000 . 1 . . . . . 65 LEU H . 28122 1 371 . 1 . 1 65 65 LEU C C 13 178.486 0.000 . 1 . . . . . 65 LEU C . 28122 1 372 . 1 . 1 65 65 LEU CA C 13 57.450 0.000 . 1 . . . . . 65 LEU CA . 28122 1 373 . 1 . 1 65 65 LEU CB C 13 39.396 0.003 . 1 . . . . . 65 LEU CB . 28122 1 374 . 1 . 1 65 65 LEU CG C 13 27.264 0.000 . 1 . . . . . 65 LEU CG . 28122 1 375 . 1 . 1 65 65 LEU CD1 C 13 23.497 0.003 . 2 . . . . . 65 LEU CD1 . 28122 1 376 . 1 . 1 65 65 LEU CD2 C 13 26.157 0.006 . 2 . . . . . 65 LEU CD2 . 28122 1 377 . 1 . 1 65 65 LEU N N 15 124.108 0.139 . 1 . . . . . 65 LEU N . 28122 1 378 . 1 . 1 66 66 MET H H 1 8.501 0.000 . 1 . . . . . 66 MET H . 28122 1 379 . 1 . 1 66 66 MET C C 13 180.034 0.000 . 1 . . . . . 66 MET C . 28122 1 380 . 1 . 1 66 66 MET CA C 13 56.939 0.000 . 1 . . . . . 66 MET CA . 28122 1 381 . 1 . 1 66 66 MET CB C 13 33.831 0.000 . 1 . . . . . 66 MET CB . 28122 1 382 . 1 . 1 66 66 MET CG C 13 32.830 0.000 . 1 . . . . . 66 MET CG . 28122 1 383 . 1 . 1 66 66 MET N N 15 120.136 0.174 . 1 . . . . . 66 MET N . 28122 1 384 . 1 . 1 67 67 THR H H 1 8.329 0.000 . 1 . . . . . 67 THR H . 28122 1 385 . 1 . 1 67 67 THR C C 13 176.594 0.010 . 1 . . . . . 67 THR C . 28122 1 386 . 1 . 1 67 67 THR CA C 13 66.924 0.000 . 1 . . . . . 67 THR CA . 28122 1 387 . 1 . 1 67 67 THR CB C 13 67.937 0.000 . 1 . . . . . 67 THR CB . 28122 1 388 . 1 . 1 67 67 THR CG2 C 13 22.280 0.000 . 1 . . . . . 67 THR CG2 . 28122 1 389 . 1 . 1 67 67 THR N N 15 121.531 0.044 . 1 . . . . . 67 THR N . 28122 1 390 . 1 . 1 68 68 LEU H H 1 8.008 0.000 . 1 . . . . . 68 LEU H . 28122 1 391 . 1 . 1 68 68 LEU C C 13 177.284 0.038 . 1 . . . . . 68 LEU C . 28122 1 392 . 1 . 1 68 68 LEU CA C 13 58.496 0.000 . 1 . . . . . 68 LEU CA . 28122 1 393 . 1 . 1 68 68 LEU CB C 13 39.582 0.016 . 1 . . . . . 68 LEU CB . 28122 1 394 . 1 . 1 68 68 LEU CG C 13 27.905 0.004 . 1 . . . . . 68 LEU CG . 28122 1 395 . 1 . 1 68 68 LEU CD1 C 13 24.038 0.013 . 2 . . . . . 68 LEU CD1 . 28122 1 396 . 1 . 1 68 68 LEU CD2 C 13 26.232 0.034 . 2 . . . . . 68 LEU CD2 . 28122 1 397 . 1 . 1 68 68 LEU N N 15 124.668 0.030 . 1 . . . . . 68 LEU N . 28122 1 398 . 1 . 1 69 69 ALA H H 1 8.590 0.000 . 1 . . . . . 69 ALA H . 28122 1 399 . 1 . 1 69 69 ALA C C 13 180.482 0.032 . 1 . . . . . 69 ALA C . 28122 1 400 . 1 . 1 69 69 ALA CA C 13 55.691 0.000 . 1 . . . . . 69 ALA CA . 28122 1 401 . 1 . 1 69 69 ALA CB C 13 17.310 0.000 . 1 . . . . . 69 ALA CB . 28122 1 402 . 1 . 1 69 69 ALA N N 15 121.797 0.040 . 1 . . . . . 69 ALA N . 28122 1 403 . 1 . 1 70 70 THR H H 1 8.430 0.000 . 1 . . . . . 70 THR H . 28122 1 404 . 1 . 1 70 70 THR C C 13 176.058 0.006 . 1 . . . . . 70 THR C . 28122 1 405 . 1 . 1 70 70 THR CA C 13 66.307 0.000 . 1 . . . . . 70 THR CA . 28122 1 406 . 1 . 1 70 70 THR CB C 13 68.657 0.000 . 1 . . . . . 70 THR CB . 28122 1 407 . 1 . 1 70 70 THR CG2 C 13 21.639 0.000 . 1 . . . . . 70 THR CG2 . 28122 1 408 . 1 . 1 70 70 THR N N 15 117.671 0.000 . 1 . . . . . 70 THR N . 28122 1 409 . 1 . 1 71 71 TRP H H 1 8.836 0.000 . 1 . . . . . 71 TRP H . 28122 1 410 . 1 . 1 71 71 TRP C C 13 180.704 0.000 . 1 . . . . . 71 TRP C . 28122 1 411 . 1 . 1 71 71 TRP CA C 13 62.360 0.000 . 1 . . . . . 71 TRP CA . 28122 1 412 . 1 . 1 71 71 TRP CB C 13 28.994 0.000 . 1 . . . . . 71 TRP CB . 28122 1 413 . 1 . 1 71 71 TRP CG C 13 111.002 0.000 . 1 . . . . . 71 TRP CG . 28122 1 414 . 1 . 1 71 71 TRP N N 15 125.294 0.061 . 1 . . . . . 71 TRP N . 28122 1 415 . 1 . 1 72 72 VAL H H 1 9.304 0.000 . 1 . . . . . 72 VAL H . 28122 1 416 . 1 . 1 72 72 VAL C C 13 177.058 0.025 . 1 . . . . . 72 VAL C . 28122 1 417 . 1 . 1 72 72 VAL CA C 13 65.885 0.016 . 1 . . . . . 72 VAL CA . 28122 1 418 . 1 . 1 72 72 VAL CB C 13 31.146 0.000 . 1 . . . . . 72 VAL CB . 28122 1 419 . 1 . 1 72 72 VAL CG1 C 13 23.140 0.000 . 1 . . . . . 72 VAL CG1 . 28122 1 420 . 1 . 1 72 72 VAL N N 15 119.231 0.135 . 1 . . . . . 72 VAL N . 28122 1 421 . 1 . 1 73 73 GLY H H 1 7.611 0.000 . 1 . . . . . 73 GLY H . 28122 1 422 . 1 . 1 73 73 GLY C C 13 174.478 0.000 . 1 . . . . . 73 GLY C . 28122 1 423 . 1 . 1 73 73 GLY CA C 13 46.684 0.000 . 1 . . . . . 73 GLY CA . 28122 1 424 . 1 . 1 73 73 GLY N N 15 105.075 0.063 . 1 . . . . . 73 GLY N . 28122 1 425 . 1 . 1 74 74 VAL H H 1 7.064 0.000 . 1 . . . . . 74 VAL H . 28122 1 426 . 1 . 1 74 74 VAL C C 13 176.943 0.000 . 1 . . . . . 74 VAL C . 28122 1 427 . 1 . 1 74 74 VAL CA C 13 63.149 0.000 . 1 . . . . . 74 VAL CA . 28122 1 428 . 1 . 1 74 74 VAL CB C 13 33.073 0.000 . 1 . . . . . 74 VAL CB . 28122 1 429 . 1 . 1 74 74 VAL CG1 C 13 21.182 0.000 . 1 . . . . . 74 VAL CG1 . 28122 1 430 . 1 . 1 74 74 VAL N N 15 114.870 0.002 . 1 . . . . . 74 VAL N . 28122 1 431 . 1 . 1 75 75 ASN H H 1 7.680 0.000 . 1 . . . . . 75 ASN H . 28122 1 432 . 1 . 1 75 75 ASN HD21 H 1 5.825 0.000 . 1 . . . . . 75 ASN HD21 . 28122 1 433 . 1 . 1 75 75 ASN HD22 H 1 6.818 0.000 . 1 . . . . . 75 ASN HD22 . 28122 1 434 . 1 . 1 75 75 ASN C C 13 174.199 0.000 . 1 . . . . . 75 ASN C . 28122 1 435 . 1 . 1 75 75 ASN CA C 13 55.277 0.000 . 1 . . . . . 75 ASN CA . 28122 1 436 . 1 . 1 75 75 ASN CB C 13 39.439 0.000 . 1 . . . . . 75 ASN CB . 28122 1 437 . 1 . 1 75 75 ASN CG C 13 176.091 0.000 . 1 . . . . . 75 ASN CG . 28122 1 438 . 1 . 1 75 75 ASN N N 15 114.676 0.082 . 1 . . . . . 75 ASN N . 28122 1 439 . 1 . 1 75 75 ASN ND2 N 15 116.979 0.143 . 1 . . . . . 75 ASN ND2 . 28122 1 440 . 1 . 1 76 76 LEU H H 1 7.846 0.000 . 1 . . . . . 76 LEU H . 28122 1 441 . 1 . 1 76 76 LEU C C 13 176.441 0.000 . 1 . . . . . 76 LEU C . 28122 1 442 . 1 . 1 76 76 LEU CA C 13 55.416 0.000 . 1 . . . . . 76 LEU CA . 28122 1 443 . 1 . 1 76 76 LEU CB C 13 40.333 0.000 . 1 . . . . . 76 LEU CB . 28122 1 444 . 1 . 1 76 76 LEU CG C 13 30.001 0.000 . 1 . . . . . 76 LEU CG . 28122 1 445 . 1 . 1 76 76 LEU CD1 C 13 24.549 0.000 . 1 . . . . . 76 LEU CD1 . 28122 1 446 . 1 . 1 76 76 LEU N N 15 119.578 0.015 . 1 . . . . . 76 LEU N . 28122 1 447 . 1 . 1 77 77 GLU H H 1 8.761 0.000 . 1 . . . . . 77 GLU H . 28122 1 448 . 1 . 1 77 77 GLU C C 13 176.085 0.000 . 1 . . . . . 77 GLU C . 28122 1 449 . 1 . 1 77 77 GLU CA C 13 56.822 0.000 . 1 . . . . . 77 GLU CA . 28122 1 450 . 1 . 1 77 77 GLU CB C 13 30.447 0.000 . 1 . . . . . 77 GLU CB . 28122 1 451 . 1 . 1 77 77 GLU CG C 13 36.440 0.000 . 1 . . . . . 77 GLU CG . 28122 1 452 . 1 . 1 77 77 GLU CD C 13 183.965 0.000 . 1 . . . . . 77 GLU CD . 28122 1 453 . 1 . 1 77 77 GLU N N 15 123.292 0.008 . 1 . . . . . 77 GLU N . 28122 1 454 . 1 . 1 78 78 ASP H H 1 7.501 0.000 . 1 . . . . . 78 ASP H . 28122 1 455 . 1 . 1 78 78 ASP C C 13 173.918 0.003 . 1 . . . . . 78 ASP C . 28122 1 456 . 1 . 1 78 78 ASP CA C 13 51.364 0.000 . 1 . . . . . 78 ASP CA . 28122 1 457 . 1 . 1 78 78 ASP CB C 13 42.568 0.000 . 1 . . . . . 78 ASP CB . 28122 1 458 . 1 . 1 78 78 ASP CG C 13 180.326 0.000 . 1 . . . . . 78 ASP CG . 28122 1 459 . 1 . 1 78 78 ASP N N 15 119.401 0.020 . 1 . . . . . 78 ASP N . 28122 1 460 . 1 . 1 79 79 PRO C C 13 177.984 0.014 . 1 . . . . . 79 PRO C . 28122 1 461 . 1 . 1 79 79 PRO CA C 13 65.190 0.000 . 1 . . . . . 79 PRO CA . 28122 1 462 . 1 . 1 79 79 PRO CB C 13 32.188 0.000 . 1 . . . . . 79 PRO CB . 28122 1 463 . 1 . 1 79 79 PRO CG C 13 27.500 0.000 . 1 . . . . . 79 PRO CG . 28122 1 464 . 1 . 1 79 79 PRO CD C 13 51.278 0.000 . 1 . . . . . 79 PRO CD . 28122 1 465 . 1 . 1 79 79 PRO N N 15 141.119 0.003 . 1 . . . . . 79 PRO N . 28122 1 466 . 1 . 1 80 80 ALA H H 1 8.025 0.000 . 1 . . . . . 80 ALA H . 28122 1 467 . 1 . 1 80 80 ALA C C 13 181.253 0.020 . 1 . . . . . 80 ALA C . 28122 1 468 . 1 . 1 80 80 ALA CA C 13 55.129 0.000 . 1 . . . . . 80 ALA CA . 28122 1 469 . 1 . 1 80 80 ALA CB C 13 18.055 0.000 . 1 . . . . . 80 ALA CB . 28122 1 470 . 1 . 1 80 80 ALA N N 15 118.279 0.168 . 1 . . . . . 80 ALA N . 28122 1 471 . 1 . 1 81 81 SER H H 1 7.725 0.000 . 1 . . . . . 81 SER H . 28122 1 472 . 1 . 1 81 81 SER C C 13 174.862 0.060 . 1 . . . . . 81 SER C . 28122 1 473 . 1 . 1 81 81 SER CA C 13 62.790 0.000 . 1 . . . . . 81 SER CA . 28122 1 474 . 1 . 1 81 81 SER CB C 13 63.057 0.000 . 1 . . . . . 81 SER CB . 28122 1 475 . 1 . 1 81 81 SER N N 15 114.686 0.069 . 1 . . . . . 81 SER N . 28122 1 476 . 1 . 1 82 82 ARG H H 1 7.929 0.000 . 1 . . . . . 82 ARG H . 28122 1 477 . 1 . 1 82 82 ARG C C 13 177.241 0.000 . 1 . . . . . 82 ARG C . 28122 1 478 . 1 . 1 82 82 ARG CA C 13 59.635 0.005 . 1 . . . . . 82 ARG CA . 28122 1 479 . 1 . 1 82 82 ARG CB C 13 30.471 0.001 . 1 . . . . . 82 ARG CB . 28122 1 480 . 1 . 1 82 82 ARG CG C 13 25.965 0.004 . 1 . . . . . 82 ARG CG . 28122 1 481 . 1 . 1 82 82 ARG CD C 13 44.116 0.009 . 1 . . . . . 82 ARG CD . 28122 1 482 . 1 . 1 82 82 ARG N N 15 120.860 0.053 . 1 . . . . . 82 ARG N . 28122 1 483 . 1 . 1 83 83 ASP H H 1 8.329 0.000 . 1 . . . . . 83 ASP H . 28122 1 484 . 1 . 1 83 83 ASP C C 13 179.565 0.000 . 1 . . . . . 83 ASP C . 28122 1 485 . 1 . 1 83 83 ASP CA C 13 57.060 0.000 . 1 . . . . . 83 ASP CA . 28122 1 486 . 1 . 1 83 83 ASP CB C 13 39.747 0.000 . 1 . . . . . 83 ASP CB . 28122 1 487 . 1 . 1 83 83 ASP N N 15 117.451 0.000 . 1 . . . . . 83 ASP N . 28122 1 488 . 1 . 1 84 84 LEU H H 1 8.240 0.000 . 1 . . . . . 84 LEU H . 28122 1 489 . 1 . 1 84 84 LEU C C 13 179.827 0.000 . 1 . . . . . 84 LEU C . 28122 1 490 . 1 . 1 84 84 LEU CA C 13 58.311 0.000 . 1 . . . . . 84 LEU CA . 28122 1 491 . 1 . 1 84 84 LEU CB C 13 43.079 0.000 . 1 . . . . . 84 LEU CB . 28122 1 492 . 1 . 1 84 84 LEU CG C 13 27.391 0.000 . 1 . . . . . 84 LEU CG . 28122 1 493 . 1 . 1 84 84 LEU CD1 C 13 23.735 0.000 . 1 . . . . . 84 LEU CD1 . 28122 1 494 . 1 . 1 84 84 LEU N N 15 121.278 0.182 . 1 . . . . . 84 LEU N . 28122 1 495 . 1 . 1 85 85 VAL H H 1 7.891 0.000 . 1 . . . . . 85 VAL H . 28122 1 496 . 1 . 1 85 85 VAL C C 13 177.083 0.000 . 1 . . . . . 85 VAL C . 28122 1 497 . 1 . 1 85 85 VAL CA C 13 67.003 0.000 . 1 . . . . . 85 VAL CA . 28122 1 498 . 1 . 1 85 85 VAL CB C 13 31.819 0.000 . 1 . . . . . 85 VAL CB . 28122 1 499 . 1 . 1 85 85 VAL CG1 C 13 21.555 0.000 . 2 . . . . . 85 VAL CG1 . 28122 1 500 . 1 . 1 85 85 VAL CG2 C 13 24.688 0.000 . 2 . . . . . 85 VAL CG2 . 28122 1 501 . 1 . 1 85 85 VAL N N 15 117.544 0.043 . 1 . . . . . 85 VAL N . 28122 1 502 . 1 . 1 86 86 VAL H H 1 8.476 0.000 . 1 . . . . . 86 VAL H . 28122 1 503 . 1 . 1 86 86 VAL C C 13 178.512 0.000 . 1 . . . . . 86 VAL C . 28122 1 504 . 1 . 1 86 86 VAL CA C 13 68.093 0.000 . 1 . . . . . 86 VAL CA . 28122 1 505 . 1 . 1 86 86 VAL CB C 13 31.724 0.000 . 1 . . . . . 86 VAL CB . 28122 1 506 . 1 . 1 86 86 VAL CG1 C 13 23.531 0.000 . 2 . . . . . 86 VAL CG1 . 28122 1 507 . 1 . 1 86 86 VAL CG2 C 13 21.600 0.000 . 2 . . . . . 86 VAL CG2 . 28122 1 508 . 1 . 1 86 86 VAL N N 15 119.264 0.060 . 1 . . . . . 86 VAL N . 28122 1 509 . 1 . 1 87 87 SER H H 1 8.463 0.000 . 1 . . . . . 87 SER H . 28122 1 510 . 1 . 1 87 87 SER C C 13 176.542 0.000 . 1 . . . . . 87 SER C . 28122 1 511 . 1 . 1 87 87 SER CA C 13 61.693 0.000 . 1 . . . . . 87 SER CA . 28122 1 512 . 1 . 1 87 87 SER CB C 13 62.764 0.000 . 1 . . . . . 87 SER CB . 28122 1 513 . 1 . 1 87 87 SER N N 15 114.157 0.197 . 1 . . . . . 87 SER N . 28122 1 514 . 1 . 1 88 88 TYR H H 1 8.007 0.000 . 1 . . . . . 88 TYR H . 28122 1 515 . 1 . 1 88 88 TYR C C 13 178.588 0.000 . 1 . . . . . 88 TYR C . 28122 1 516 . 1 . 1 88 88 TYR CA C 13 61.643 0.000 . 1 . . . . . 88 TYR CA . 28122 1 517 . 1 . 1 88 88 TYR CB C 13 37.494 0.000 . 1 . . . . . 88 TYR CB . 28122 1 518 . 1 . 1 88 88 TYR N N 15 124.852 0.114 . 1 . . . . . 88 TYR N . 28122 1 519 . 1 . 1 89 89 VAL H H 1 8.388 0.000 . 1 . . . . . 89 VAL H . 28122 1 520 . 1 . 1 89 89 VAL C C 13 177.096 0.000 . 1 . . . . . 89 VAL C . 28122 1 521 . 1 . 1 89 89 VAL CA C 13 66.528 0.000 . 1 . . . . . 89 VAL CA . 28122 1 522 . 1 . 1 89 89 VAL CB C 13 31.928 0.000 . 1 . . . . . 89 VAL CB . 28122 1 523 . 1 . 1 89 89 VAL CG1 C 13 21.821 0.000 . 1 . . . . . 89 VAL CG1 . 28122 1 524 . 1 . 1 89 89 VAL N N 15 119.121 0.116 . 1 . . . . . 89 VAL N . 28122 1 525 . 1 . 1 90 90 ASN H H 1 8.348 0.000 . 1 . . . . . 90 ASN H . 28122 1 526 . 1 . 1 90 90 ASN C C 13 177.144 0.000 . 1 . . . . . 90 ASN C . 28122 1 527 . 1 . 1 90 90 ASN CA C 13 56.856 0.000 . 1 . . . . . 90 ASN CA . 28122 1 528 . 1 . 1 90 90 ASN CB C 13 39.299 0.000 . 1 . . . . . 90 ASN CB . 28122 1 529 . 1 . 1 90 90 ASN CG C 13 176.049 0.000 . 1 . . . . . 90 ASN CG . 28122 1 530 . 1 . 1 90 90 ASN N N 15 113.856 0.000 . 1 . . . . . 90 ASN N . 28122 1 531 . 1 . 1 90 90 ASN ND2 N 15 112.904 0.000 . 1 . . . . . 90 ASN ND2 . 28122 1 532 . 1 . 1 91 91 THR H H 1 8.663 0.000 . 1 . . . . . 91 THR H . 28122 1 533 . 1 . 1 91 91 THR C C 13 174.692 0.000 . 1 . . . . . 91 THR C . 28122 1 534 . 1 . 1 91 91 THR CA C 13 64.389 0.000 . 1 . . . . . 91 THR CA . 28122 1 535 . 1 . 1 91 91 THR CB C 13 68.730 0.000 . 1 . . . . . 91 THR CB . 28122 1 536 . 1 . 1 91 91 THR CG2 C 13 21.202 0.000 . 1 . . . . . 91 THR CG2 . 28122 1 537 . 1 . 1 91 91 THR N N 15 113.559 0.000 . 1 . . . . . 91 THR N . 28122 1 538 . 1 . 1 92 92 ASN H H 1 8.060 0.000 . 1 . . . . . 92 ASN H . 28122 1 539 . 1 . 1 92 92 ASN C C 13 177.737 0.000 . 1 . . . . . 92 ASN C . 28122 1 540 . 1 . 1 92 92 ASN CA C 13 56.802 0.000 . 1 . . . . . 92 ASN CA . 28122 1 541 . 1 . 1 92 92 ASN CB C 13 36.762 0.000 . 1 . . . . . 92 ASN CB . 28122 1 542 . 1 . 1 92 92 ASN CG C 13 175.810 0.000 . 1 . . . . . 92 ASN CG . 28122 1 543 . 1 . 1 92 92 ASN N N 15 121.536 0.086 . 1 . . . . . 92 ASN N . 28122 1 544 . 1 . 1 92 92 ASN ND2 N 15 113.004 0.000 . 1 . . . . . 92 ASN ND2 . 28122 1 545 . 1 . 1 93 93 MET H H 1 7.694 0.000 . 1 . . . . . 93 MET H . 28122 1 546 . 1 . 1 93 93 MET C C 13 179.662 0.064 . 1 . . . . . 93 MET C . 28122 1 547 . 1 . 1 93 93 MET CA C 13 59.429 0.000 . 1 . . . . . 93 MET CA . 28122 1 548 . 1 . 1 93 93 MET CB C 13 31.341 0.000 . 1 . . . . . 93 MET CB . 28122 1 549 . 1 . 1 93 93 MET CG C 13 33.389 0.000 . 1 . . . . . 93 MET CG . 28122 1 550 . 1 . 1 93 93 MET N N 15 117.298 0.015 . 1 . . . . . 93 MET N . 28122 1 551 . 1 . 1 94 94 GLY H H 1 7.994 0.000 . 1 . . . . . 94 GLY H . 28122 1 552 . 1 . 1 94 94 GLY C C 13 175.151 0.000 . 1 . . . . . 94 GLY C . 28122 1 553 . 1 . 1 94 94 GLY CA C 13 47.820 0.000 . 1 . . . . . 94 GLY CA . 28122 1 554 . 1 . 1 94 94 GLY N N 15 105.031 0.158 . 1 . . . . . 94 GLY N . 28122 1 555 . 1 . 1 95 95 LEU H H 1 7.298 0.000 . 1 . . . . . 95 LEU H . 28122 1 556 . 1 . 1 95 95 LEU C C 13 177.663 0.000 . 1 . . . . . 95 LEU C . 28122 1 557 . 1 . 1 95 95 LEU CA C 13 58.699 0.000 . 1 . . . . . 95 LEU CA . 28122 1 558 . 1 . 1 95 95 LEU CB C 13 40.620 0.000 . 1 . . . . . 95 LEU CB . 28122 1 559 . 1 . 1 95 95 LEU CG C 13 27.382 0.000 . 1 . . . . . 95 LEU CG . 28122 1 560 . 1 . 1 95 95 LEU CD1 C 13 23.196 0.000 . 1 . . . . . 95 LEU CD1 . 28122 1 561 . 1 . 1 95 95 LEU N N 15 120.710 0.101 . 1 . . . . . 95 LEU N . 28122 1 562 . 1 . 1 96 96 LYS CA C 13 58.168 0.006 . 1 . . . . . 96 LYS CA . 28122 1 563 . 1 . 1 96 96 LYS CB C 13 31.238 0.012 . 1 . . . . . 96 LYS CB . 28122 1 564 . 1 . 1 96 96 LYS CD C 13 28.044 0.008 . 1 . . . . . 96 LYS CD . 28122 1 565 . 1 . 1 96 96 LYS N N 15 115.664 0.002 . 1 . . . . . 96 LYS N . 28122 1 566 . 1 . 1 97 97 PHE C C 13 177.023 0.000 . 1 . . . . . 97 PHE C . 28122 1 567 . 1 . 1 97 97 PHE CA C 13 61.486 0.000 . 1 . . . . . 97 PHE CA . 28122 1 568 . 1 . 1 97 97 PHE CB C 13 38.514 0.000 . 1 . . . . . 97 PHE CB . 28122 1 569 . 1 . 1 98 98 ARG C C 13 177.898 0.004 . 1 . . . . . 98 ARG C . 28122 1 570 . 1 . 1 98 98 ARG CA C 13 59.830 0.008 . 1 . . . . . 98 ARG CA . 28122 1 571 . 1 . 1 98 98 ARG CB C 13 30.289 0.008 . 1 . . . . . 98 ARG CB . 28122 1 572 . 1 . 1 98 98 ARG CG C 13 27.572 0.006 . 1 . . . . . 98 ARG CG . 28122 1 573 . 1 . 1 98 98 ARG CD C 13 44.873 0.049 . 1 . . . . . 98 ARG CD . 28122 1 574 . 1 . 1 98 98 ARG CZ C 13 159.668 0.000 . 1 . . . . . 98 ARG CZ . 28122 1 575 . 1 . 1 98 98 ARG N N 15 121.045 0.139 . 1 . . . . . 98 ARG N . 28122 1 576 . 1 . 1 98 98 ARG NE N 15 81.925 0.000 . 1 . . . . . 98 ARG NE . 28122 1 577 . 1 . 1 99 99 GLN H H 1 8.088 0.000 . 1 . . . . . 99 GLN H . 28122 1 578 . 1 . 1 99 99 GLN C C 13 176.916 0.005 . 1 . . . . . 99 GLN C . 28122 1 579 . 1 . 1 99 99 GLN CA C 13 59.058 0.004 . 1 . . . . . 99 GLN CA . 28122 1 580 . 1 . 1 99 99 GLN CB C 13 28.595 0.003 . 1 . . . . . 99 GLN CB . 28122 1 581 . 1 . 1 99 99 GLN N N 15 115.845 0.008 . 1 . . . . . 99 GLN N . 28122 1 582 . 1 . 1 100 100 LEU H H 1 7.276 0.000 . 1 . . . . . 100 LEU H . 28122 1 583 . 1 . 1 100 100 LEU C C 13 179.705 0.005 . 1 . . . . . 100 LEU C . 28122 1 584 . 1 . 1 100 100 LEU CA C 13 58.478 0.018 . 1 . . . . . 100 LEU CA . 28122 1 585 . 1 . 1 100 100 LEU CB C 13 44.386 0.001 . 1 . . . . . 100 LEU CB . 28122 1 586 . 1 . 1 100 100 LEU CG C 13 27.144 0.139 . 1 . . . . . 100 LEU CG . 28122 1 587 . 1 . 1 100 100 LEU N N 15 119.234 0.145 . 1 . . . . . 100 LEU N . 28122 1 588 . 1 . 1 101 101 LEU H H 1 8.922 0.000 . 1 . . . . . 101 LEU H . 28122 1 589 . 1 . 1 101 101 LEU C C 13 178.653 0.001 . 1 . . . . . 101 LEU C . 28122 1 590 . 1 . 1 101 101 LEU CA C 13 58.109 0.000 . 1 . . . . . 101 LEU CA . 28122 1 591 . 1 . 1 101 101 LEU CB C 13 42.876 0.000 . 1 . . . . . 101 LEU CB . 28122 1 592 . 1 . 1 101 101 LEU CG C 13 28.107 0.000 . 1 . . . . . 101 LEU CG . 28122 1 593 . 1 . 1 101 101 LEU CD1 C 13 24.321 0.000 . 1 . . . . . 101 LEU CD1 . 28122 1 594 . 1 . 1 101 101 LEU N N 15 117.250 0.029 . 1 . . . . . 101 LEU N . 28122 1 595 . 1 . 1 102 102 TRP H H 1 8.763 0.000 . 1 . . . . . 102 TRP H . 28122 1 596 . 1 . 1 102 102 TRP C C 13 179.266 0.000 . 1 . . . . . 102 TRP C . 28122 1 597 . 1 . 1 102 102 TRP CA C 13 63.386 0.000 . 1 . . . . . 102 TRP CA . 28122 1 598 . 1 . 1 102 102 TRP CB C 13 29.377 0.000 . 1 . . . . . 102 TRP CB . 28122 1 599 . 1 . 1 102 102 TRP N N 15 118.159 0.080 . 1 . . . . . 102 TRP N . 28122 1 600 . 1 . 1 103 103 PHE H H 1 9.235 0.000 . 1 . . . . . 103 PHE H . 28122 1 601 . 1 . 1 103 103 PHE C C 13 177.202 0.000 . 1 . . . . . 103 PHE C . 28122 1 602 . 1 . 1 103 103 PHE CA C 13 62.551 0.000 . 1 . . . . . 103 PHE CA . 28122 1 603 . 1 . 1 103 103 PHE CB C 13 39.504 0.000 . 1 . . . . . 103 PHE CB . 28122 1 604 . 1 . 1 103 103 PHE N N 15 122.277 0.029 . 1 . . . . . 103 PHE N . 28122 1 605 . 1 . 1 104 104 HIS H H 1 8.269 0.000 . 1 . . . . . 104 HIS H . 28122 1 606 . 1 . 1 104 104 HIS C C 13 178.211 0.190 . 1 . . . . . 104 HIS C . 28122 1 607 . 1 . 1 104 104 HIS CA C 13 61.457 0.003 . 1 . . . . . 104 HIS CA . 28122 1 608 . 1 . 1 104 104 HIS CB C 13 31.836 0.000 . 1 . . . . . 104 HIS CB . 28122 1 609 . 1 . 1 104 104 HIS CE1 C 13 137.183 0.000 . 1 . . . . . 104 HIS CE1 . 28122 1 610 . 1 . 1 104 104 HIS N N 15 118.143 0.106 . 1 . . . . . 104 HIS N . 28122 1 611 . 1 . 1 105 105 ILE H H 1 8.757 0.000 . 1 . . . . . 105 ILE H . 28122 1 612 . 1 . 1 105 105 ILE C C 13 179.249 0.000 . 1 . . . . . 105 ILE C . 28122 1 613 . 1 . 1 105 105 ILE CA C 13 65.753 0.000 . 1 . . . . . 105 ILE CA . 28122 1 614 . 1 . 1 105 105 ILE CB C 13 37.921 0.000 . 1 . . . . . 105 ILE CB . 28122 1 615 . 1 . 1 105 105 ILE CG1 C 13 30.930 0.000 . 1 . . . . . 105 ILE CG1 . 28122 1 616 . 1 . 1 105 105 ILE CG2 C 13 17.140 0.000 . 1 . . . . . 105 ILE CG2 . 28122 1 617 . 1 . 1 105 105 ILE CD1 C 13 15.960 0.000 . 1 . . . . . 105 ILE CD1 . 28122 1 618 . 1 . 1 105 105 ILE N N 15 118.438 0.046 . 1 . . . . . 105 ILE N . 28122 1 619 . 1 . 1 106 106 SER H H 1 8.241 0.000 . 1 . . . . . 106 SER H . 28122 1 620 . 1 . 1 106 106 SER C C 13 175.302 0.113 . 1 . . . . . 106 SER C . 28122 1 621 . 1 . 1 106 106 SER CA C 13 62.865 0.000 . 1 . . . . . 106 SER CA . 28122 1 622 . 1 . 1 106 106 SER CB C 13 61.345 0.000 . 1 . . . . . 106 SER CB . 28122 1 623 . 1 . 1 106 106 SER N N 15 118.070 0.146 . 1 . . . . . 106 SER N . 28122 1 624 . 1 . 1 107 107 CYS H H 1 8.047 0.000 . 1 . . . . . 107 CYS H . 28122 1 625 . 1 . 1 107 107 CYS C C 13 177.737 0.000 . 1 . . . . . 107 CYS C . 28122 1 626 . 1 . 1 107 107 CYS CA C 13 64.236 0.000 . 1 . . . . . 107 CYS CA . 28122 1 627 . 1 . 1 107 107 CYS CB C 13 25.924 0.000 . 1 . . . . . 107 CYS CB . 28122 1 628 . 1 . 1 107 107 CYS N N 15 121.697 0.251 . 1 . . . . . 107 CYS N . 28122 1 629 . 1 . 1 108 108 LEU H H 1 7.317 0.000 . 1 . . . . . 108 LEU H . 28122 1 630 . 1 . 1 108 108 LEU C C 13 177.842 0.000 . 1 . . . . . 108 LEU C . 28122 1 631 . 1 . 1 108 108 LEU CA C 13 57.237 0.000 . 1 . . . . . 108 LEU CA . 28122 1 632 . 1 . 1 108 108 LEU CB C 13 42.209 0.000 . 1 . . . . . 108 LEU CB . 28122 1 633 . 1 . 1 108 108 LEU CG C 13 25.591 0.000 . 1 . . . . . 108 LEU CG . 28122 1 634 . 1 . 1 108 108 LEU CD1 C 13 23.021 0.000 . 1 . . . . . 108 LEU CD1 . 28122 1 635 . 1 . 1 108 108 LEU N N 15 118.899 0.000 . 1 . . . . . 108 LEU N . 28122 1 636 . 1 . 1 109 109 THR H H 1 7.334 0.000 . 1 . . . . . 109 THR H . 28122 1 637 . 1 . 1 109 109 THR C C 13 174.912 0.000 . 1 . . . . . 109 THR C . 28122 1 638 . 1 . 1 109 109 THR CA C 13 65.163 0.000 . 1 . . . . . 109 THR CA . 28122 1 639 . 1 . 1 109 109 THR CB C 13 69.584 0.000 . 1 . . . . . 109 THR CB . 28122 1 640 . 1 . 1 109 109 THR CG2 C 13 20.988 0.000 . 1 . . . . . 109 THR CG2 . 28122 1 641 . 1 . 1 109 109 THR N N 15 113.251 0.080 . 1 . . . . . 109 THR N . 28122 1 642 . 1 . 1 110 110 PHE H H 1 8.272 0.000 . 1 . . . . . 110 PHE H . 28122 1 643 . 1 . 1 110 110 PHE C C 13 175.662 0.173 . 1 . . . . . 110 PHE C . 28122 1 644 . 1 . 1 110 110 PHE CA C 13 58.708 0.000 . 1 . . . . . 110 PHE CA . 28122 1 645 . 1 . 1 110 110 PHE CB C 13 40.532 0.000 . 1 . . . . . 110 PHE CB . 28122 1 646 . 1 . 1 110 110 PHE N N 15 116.049 0.000 . 1 . . . . . 110 PHE N . 28122 1 647 . 1 . 1 111 111 GLY H H 1 7.388 0.000 . 1 . . . . . 111 GLY H . 28122 1 648 . 1 . 1 111 111 GLY C C 13 173.995 0.005 . 1 . . . . . 111 GLY C . 28122 1 649 . 1 . 1 111 111 GLY CA C 13 44.192 0.000 . 1 . . . . . 111 GLY CA . 28122 1 650 . 1 . 1 111 111 GLY N N 15 110.366 0.011 . 1 . . . . . 111 GLY N . 28122 1 651 . 1 . 1 112 112 ARG H H 1 8.738 0.000 . 1 . . . . . 112 ARG H . 28122 1 652 . 1 . 1 112 112 ARG C C 13 177.739 0.009 . 1 . . . . . 112 ARG C . 28122 1 653 . 1 . 1 112 112 ARG CA C 13 59.589 0.000 . 1 . . . . . 112 ARG CA . 28122 1 654 . 1 . 1 112 112 ARG CB C 13 31.251 0.000 . 1 . . . . . 112 ARG CB . 28122 1 655 . 1 . 1 112 112 ARG CG C 13 25.850 0.000 . 1 . . . . . 112 ARG CG . 28122 1 656 . 1 . 1 112 112 ARG CD C 13 44.017 0.003 . 1 . . . . . 112 ARG CD . 28122 1 657 . 1 . 1 112 112 ARG CZ C 13 159.660 0.000 . 1 . . . . . 112 ARG CZ . 28122 1 658 . 1 . 1 112 112 ARG N N 15 126.040 0.263 . 1 . . . . . 112 ARG N . 28122 1 659 . 1 . 1 113 113 GLU H H 1 9.209 0.000 . 1 . . . . . 113 GLU H . 28122 1 660 . 1 . 1 113 113 GLU C C 13 179.095 0.000 . 1 . . . . . 113 GLU C . 28122 1 661 . 1 . 1 113 113 GLU CA C 13 60.446 0.000 . 1 . . . . . 113 GLU CA . 28122 1 662 . 1 . 1 113 113 GLU CB C 13 28.460 0.000 . 1 . . . . . 113 GLU CB . 28122 1 663 . 1 . 1 113 113 GLU CG C 13 37.899 0.000 . 1 . . . . . 113 GLU CG . 28122 1 664 . 1 . 1 113 113 GLU N N 15 117.055 0.051 . 1 . . . . . 113 GLU N . 28122 1 665 . 1 . 1 114 114 THR H H 1 7.529 0.000 . 1 . . . . . 114 THR H . 28122 1 666 . 1 . 1 114 114 THR C C 13 176.963 0.064 . 1 . . . . . 114 THR C . 28122 1 667 . 1 . 1 114 114 THR CA C 13 65.856 0.000 . 1 . . . . . 114 THR CA . 28122 1 668 . 1 . 1 114 114 THR CB C 13 68.144 0.000 . 1 . . . . . 114 THR CB . 28122 1 669 . 1 . 1 114 114 THR CG2 C 13 22.559 0.000 . 1 . . . . . 114 THR CG2 . 28122 1 670 . 1 . 1 114 114 THR N N 15 116.503 0.178 . 1 . . . . . 114 THR N . 28122 1 671 . 1 . 1 115 115 VAL H H 1 7.780 0.000 . 1 . . . . . 115 VAL H . 28122 1 672 . 1 . 1 115 115 VAL C C 13 177.353 0.198 . 1 . . . . . 115 VAL C . 28122 1 673 . 1 . 1 115 115 VAL CA C 13 67.232 0.000 . 1 . . . . . 115 VAL CA . 28122 1 674 . 1 . 1 115 115 VAL CB C 13 30.689 0.000 . 1 . . . . . 115 VAL CB . 28122 1 675 . 1 . 1 115 115 VAL CG1 C 13 24.212 0.000 . 2 . . . . . 115 VAL CG1 . 28122 1 676 . 1 . 1 115 115 VAL CG2 C 13 21.477 0.000 . 2 . . . . . 115 VAL CG2 . 28122 1 677 . 1 . 1 115 115 VAL N N 15 123.221 0.676 . 1 . . . . . 115 VAL N . 28122 1 678 . 1 . 1 116 116 ILE H H 1 8.272 0.000 . 1 . . . . . 116 ILE H . 28122 1 679 . 1 . 1 116 116 ILE C C 13 177.742 0.000 . 1 . . . . . 116 ILE C . 28122 1 680 . 1 . 1 116 116 ILE CA C 13 65.485 0.000 . 1 . . . . . 116 ILE CA . 28122 1 681 . 1 . 1 116 116 ILE CB C 13 36.557 0.000 . 1 . . . . . 116 ILE CB . 28122 1 682 . 1 . 1 116 116 ILE CG1 C 13 29.420 0.000 . 1 . . . . . 116 ILE CG1 . 28122 1 683 . 1 . 1 116 116 ILE CG2 C 13 17.296 0.000 . 1 . . . . . 116 ILE CG2 . 28122 1 684 . 1 . 1 116 116 ILE CD1 C 13 12.338 0.000 . 1 . . . . . 116 ILE CD1 . 28122 1 685 . 1 . 1 116 116 ILE N N 15 120.647 0.145 . 1 . . . . . 116 ILE N . 28122 1 686 . 1 . 1 117 117 GLU H H 1 8.038 0.000 . 1 . . . . . 117 GLU H . 28122 1 687 . 1 . 1 117 117 GLU C C 13 179.058 0.220 . 1 . . . . . 117 GLU C . 28122 1 688 . 1 . 1 117 117 GLU CA C 13 59.162 0.001 . 1 . . . . . 117 GLU CA . 28122 1 689 . 1 . 1 117 117 GLU CB C 13 29.096 0.048 . 1 . . . . . 117 GLU CB . 28122 1 690 . 1 . 1 117 117 GLU CG C 13 36.400 0.001 . 1 . . . . . 117 GLU CG . 28122 1 691 . 1 . 1 117 117 GLU CD C 13 183.659 0.008 . 1 . . . . . 117 GLU CD . 28122 1 692 . 1 . 1 117 117 GLU N N 15 117.288 0.046 . 1 . . . . . 117 GLU N . 28122 1 693 . 1 . 1 118 118 TYR H H 1 7.915 0.000 . 1 . . . . . 118 TYR H . 28122 1 694 . 1 . 1 118 118 TYR C C 13 176.912 0.005 . 1 . . . . . 118 TYR C . 28122 1 695 . 1 . 1 118 118 TYR CA C 13 61.888 0.036 . 1 . . . . . 118 TYR CA . 28122 1 696 . 1 . 1 118 118 TYR CB C 13 37.891 0.006 . 1 . . . . . 118 TYR CB . 28122 1 697 . 1 . 1 118 118 TYR N N 15 121.830 0.170 . 1 . . . . . 118 TYR N . 28122 1 698 . 1 . 1 119 119 LEU N N 15 120.653 0.000 . 1 . . . . . 119 LEU N . 28122 1 699 . 1 . 1 121 121 SER C C 13 176.803 0.090 . 1 . . . . . 121 SER C . 28122 1 700 . 1 . 1 121 121 SER CA C 13 62.547 0.000 . 1 . . . . . 121 SER CA . 28122 1 701 . 1 . 1 121 121 SER N N 15 117.504 0.000 . 1 . . . . . 121 SER N . 28122 1 702 . 1 . 1 122 122 PHE H H 1 9.537 0.000 . 1 . . . . . 122 PHE H . 28122 1 703 . 1 . 1 122 122 PHE C C 13 178.213 0.000 . 1 . . . . . 122 PHE C . 28122 1 704 . 1 . 1 122 122 PHE CA C 13 61.823 0.000 . 1 . . . . . 122 PHE CA . 28122 1 705 . 1 . 1 122 122 PHE CB C 13 38.657 0.000 . 1 . . . . . 122 PHE CB . 28122 1 706 . 1 . 1 122 122 PHE N N 15 126.982 0.365 . 1 . . . . . 122 PHE N . 28122 1 707 . 1 . 1 123 123 GLY H H 1 8.397 0.000 . 1 . . . . . 123 GLY H . 28122 1 708 . 1 . 1 123 123 GLY C C 13 174.286 0.005 . 1 . . . . . 123 GLY C . 28122 1 709 . 1 . 1 123 123 GLY CA C 13 47.044 0.000 . 1 . . . . . 123 GLY CA . 28122 1 710 . 1 . 1 123 123 GLY N N 15 105.607 0.175 . 1 . . . . . 123 GLY N . 28122 1 711 . 1 . 1 124 124 VAL H H 1 7.237 0.000 . 1 . . . . . 124 VAL H . 28122 1 712 . 1 . 1 124 124 VAL C C 13 178.214 0.001 . 1 . . . . . 124 VAL C . 28122 1 713 . 1 . 1 124 124 VAL CA C 13 66.506 0.000 . 1 . . . . . 124 VAL CA . 28122 1 714 . 1 . 1 124 124 VAL CB C 13 32.035 0.000 . 1 . . . . . 124 VAL CB . 28122 1 715 . 1 . 1 124 124 VAL CG1 C 13 21.048 0.000 . 2 . . . . . 124 VAL CG1 . 28122 1 716 . 1 . 1 124 124 VAL CG2 C 13 22.924 0.001 . 2 . . . . . 124 VAL CG2 . 28122 1 717 . 1 . 1 124 124 VAL N N 15 118.802 0.486 . 1 . . . . . 124 VAL N . 28122 1 718 . 1 . 1 125 125 TRP H H 1 7.566 0.000 . 1 . . . . . 125 TRP H . 28122 1 719 . 1 . 1 125 125 TRP C C 13 177.713 0.000 . 1 . . . . . 125 TRP C . 28122 1 720 . 1 . 1 125 125 TRP CA C 13 63.532 0.000 . 1 . . . . . 125 TRP CA . 28122 1 721 . 1 . 1 125 125 TRP CB C 13 28.674 0.000 . 1 . . . . . 125 TRP CB . 28122 1 722 . 1 . 1 125 125 TRP N N 15 121.165 0.000 . 1 . . . . . 125 TRP N . 28122 1 723 . 1 . 1 127 127 ARG H H 1 6.507 0.000 . 1 . . . . . 127 ARG H . 28122 1 724 . 1 . 1 127 127 ARG CA C 13 55.981 0.024 . 1 . . . . . 127 ARG CA . 28122 1 725 . 1 . 1 127 127 ARG CB C 13 30.772 0.000 . 1 . . . . . 127 ARG CB . 28122 1 726 . 1 . 1 127 127 ARG CG C 13 29.310 0.000 . 1 . . . . . 127 ARG CG . 28122 1 727 . 1 . 1 127 127 ARG N N 15 118.938 0.000 . 1 . . . . . 127 ARG N . 28122 1 728 . 1 . 1 128 128 THR H H 1 7.414 0.000 . 1 . . . . . 128 THR H . 28122 1 729 . 1 . 1 128 128 THR C C 13 171.533 0.018 . 1 . . . . . 128 THR C . 28122 1 730 . 1 . 1 128 128 THR CA C 13 60.944 0.000 . 1 . . . . . 128 THR CA . 28122 1 731 . 1 . 1 128 128 THR CB C 13 69.622 0.000 . 1 . . . . . 128 THR CB . 28122 1 732 . 1 . 1 128 128 THR CG2 C 13 18.922 0.000 . 1 . . . . . 128 THR CG2 . 28122 1 733 . 1 . 1 128 128 THR N N 15 121.337 0.000 . 1 . . . . . 128 THR N . 28122 1 734 . 1 . 1 129 129 PRO C C 13 175.289 0.013 . 1 . . . . . 129 PRO C . 28122 1 735 . 1 . 1 129 129 PRO CA C 13 61.424 0.000 . 1 . . . . . 129 PRO CA . 28122 1 736 . 1 . 1 129 129 PRO CB C 13 31.561 0.001 . 1 . . . . . 129 PRO CB . 28122 1 737 . 1 . 1 129 129 PRO CG C 13 28.051 0.009 . 1 . . . . . 129 PRO CG . 28122 1 738 . 1 . 1 129 129 PRO CD C 13 52.047 0.000 . 1 . . . . . 129 PRO CD . 28122 1 739 . 1 . 1 129 129 PRO N N 15 143.323 0.033 . 1 . . . . . 129 PRO N . 28122 1 740 . 1 . 1 130 130 PRO C C 13 177.620 0.014 . 1 . . . . . 130 PRO C . 28122 1 741 . 1 . 1 130 130 PRO CA C 13 65.370 0.009 . 1 . . . . . 130 PRO CA . 28122 1 742 . 1 . 1 130 130 PRO CB C 13 32.112 0.005 . 1 . . . . . 130 PRO CB . 28122 1 743 . 1 . 1 130 130 PRO CG C 13 27.265 0.004 . 1 . . . . . 130 PRO CG . 28122 1 744 . 1 . 1 130 130 PRO CD C 13 50.323 0.003 . 1 . . . . . 130 PRO CD . 28122 1 745 . 1 . 1 130 130 PRO N N 15 133.799 0.000 . 1 . . . . . 130 PRO N . 28122 1 746 . 1 . 1 131 131 ALA H H 1 8.320 0.000 . 1 . . . . . 131 ALA H . 28122 1 747 . 1 . 1 131 131 ALA C C 13 177.837 0.000 . 1 . . . . . 131 ALA C . 28122 1 748 . 1 . 1 131 131 ALA CA C 13 54.142 0.000 . 1 . . . . . 131 ALA CA . 28122 1 749 . 1 . 1 131 131 ALA CB C 13 17.940 0.000 . 1 . . . . . 131 ALA CB . 28122 1 750 . 1 . 1 131 131 ALA N N 15 117.502 0.100 . 1 . . . . . 131 ALA N . 28122 1 751 . 1 . 1 132 132 TYR N N 15 112.312 0.000 . 1 . . . . . 132 TYR N . 28122 1 752 . 1 . 1 135 135 PRO C C 13 177.425 0.000 . 1 . . . . . 135 PRO C . 28122 1 753 . 1 . 1 136 136 ASN H H 1 8.029 0.000 . 1 . . . . . 136 ASN H . 28122 1 754 . 1 . 1 136 136 ASN C C 13 172.552 0.012 . 1 . . . . . 136 ASN C . 28122 1 755 . 1 . 1 136 136 ASN CA C 13 51.690 0.018 . 1 . . . . . 136 ASN CA . 28122 1 756 . 1 . 1 136 136 ASN CB C 13 38.795 0.034 . 1 . . . . . 136 ASN CB . 28122 1 757 . 1 . 1 136 136 ASN CG C 13 177.329 0.007 . 1 . . . . . 136 ASN CG . 28122 1 758 . 1 . 1 136 136 ASN N N 15 114.400 0.353 . 1 . . . . . 136 ASN N . 28122 1 759 . 1 . 1 137 137 ALA H H 1 8.196 0.000 . 1 . . . . . 137 ALA H . 28122 1 760 . 1 . 1 137 137 ALA C C 13 174.765 0.000 . 1 . . . . . 137 ALA C . 28122 1 761 . 1 . 1 137 137 ALA CA C 13 49.302 0.000 . 1 . . . . . 137 ALA CA . 28122 1 762 . 1 . 1 137 137 ALA CB C 13 17.341 0.000 . 1 . . . . . 137 ALA CB . 28122 1 763 . 1 . 1 137 137 ALA N N 15 126.642 0.000 . 1 . . . . . 137 ALA N . 28122 1 764 . 1 . 1 138 138 PRO C C 13 176.851 0.118 . 1 . . . . . 138 PRO C . 28122 1 765 . 1 . 1 138 138 PRO CA C 13 62.400 0.013 . 1 . . . . . 138 PRO CA . 28122 1 766 . 1 . 1 138 138 PRO CB C 13 31.520 0.004 . 1 . . . . . 138 PRO CB . 28122 1 767 . 1 . 1 138 138 PRO CG C 13 27.177 0.013 . 1 . . . . . 138 PRO CG . 28122 1 768 . 1 . 1 138 138 PRO CD C 13 48.848 0.040 . 1 . . . . . 138 PRO CD . 28122 1 769 . 1 . 1 138 138 PRO N N 15 132.958 0.322 . 1 . . . . . 138 PRO N . 28122 1 770 . 1 . 1 139 139 ILE N N 15 127.712 0.000 . 1 . . . . . 139 ILE N . 28122 1 stop_ save_