data_27982 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27982 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments for C. elegans STIM EF-SAM (form 1) in the absence of calcium. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-22 _Entry.Accession_date 2019-07-22 _Entry.Last_release_date 2019-07-22 _Entry.Original_release_date 2019-07-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Masahiro Enomoto . . . . 27982 2 Tadateru Nishikawa . . . . 27982 3 Sung-In Back . . . . 27982 4 Noboru Ishiyama . . . . 27982 5 Le Zheng . . . . 27982 6 Peter Stathopulos . B. . . 27982 7 Mitsuhiko Ikura . . . . 27982 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27982 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 320 27982 '15N chemical shifts' 103 27982 '1H chemical shifts' 103 27982 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-02-05 2019-07-22 update BMRB 'update entry citation' 27982 1 . . 2019-11-07 2019-07-22 original author 'original release' 27982 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27981 'Ca2+ loaded monomer' 27982 BMRB 27983 'Ca2+ depleted form 2' 27982 PDB 6PW7 'X-ray crystal structure of C. elegans STIM EF-SAM domain' 27982 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27982 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31626806 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Coordination of a single calcium ion in the EF-hand maintains the off state of the stromal interaction molecule luminal domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 432 _Citation.Journal_issue 2 _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 367 _Citation.Page_last 383 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Masahiro Enomoto . . . . 27982 1 2 Tadateru Nishikawa . . . . 27982 1 3 Sung-In Back . . . . 27982 1 4 Noboru Ishiyama . . . . 27982 1 5 Le Zheng . . . . 27982 1 6 Peter Stathopulos . B. . . 27982 1 7 Mitsuhiko Ikura . . . . 27982 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27982 _Assembly.ID 1 _Assembly.Name 'Ca2+ depleted form 1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Ca2+ depleted form 1' 1 $stromal_interaction_molecule A . yes native no yes . . 'EF-SAM polypeptide region - form 1.' 27982 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_stromal_interaction_molecule _Entity.Sf_category entity _Entity.Sf_framecode stromal_interaction_molecule _Entity.Entry_ID 27982 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name stromal_interaction_molecule _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 ; GSHMASDRVTRNVEVTAEEE KIRDKLGYEAIRDIHRDMDD DHSGSIDRNESTGFMKEDMQ MRGSERTRRENKFHGDDDAI TVDDLWEAWFESIERTWTNE RLVEWLINDVNLPSIVEAVK AKKIDGKILPRFASPNSDFL NKELGIKSSVYRQKLRLNSL DVVLFGYKDNNNRTKD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues -5 to 0 are residual cloning artifact residues. Residues 23 to 192 are native protein residues. ; _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 176 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'EF-SAM region' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI ABG89384.1 . 'stromal interaction molecule-1 [Caenorhabditis elegans]' . . . . . . . . . . . . . . 27982 1 2 yes UNP G5EF60 . STIM1_CAEEL . . . . . . . . . . . . . . 27982 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'calcium sensing' 27982 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 . GLY . 27982 1 2 . SER . 27982 1 3 . HIS . 27982 1 4 . MET . 27982 1 5 . ALA . 27982 1 6 . SER . 27982 1 7 . ASP . 27982 1 8 . ARG . 27982 1 9 . VAL . 27982 1 10 . THR . 27982 1 11 . ARG . 27982 1 12 . ASN . 27982 1 13 . VAL . 27982 1 14 . GLU . 27982 1 15 . VAL . 27982 1 16 . THR . 27982 1 17 . ALA . 27982 1 18 . GLU . 27982 1 19 . GLU . 27982 1 20 . GLU . 27982 1 21 . LYS . 27982 1 22 . ILE . 27982 1 23 . ARG . 27982 1 24 . ASP . 27982 1 25 . LYS . 27982 1 26 . LEU . 27982 1 27 . GLY . 27982 1 28 . TYR . 27982 1 29 . GLU . 27982 1 30 . ALA . 27982 1 31 . ILE . 27982 1 32 . ARG . 27982 1 33 . ASP . 27982 1 34 . ILE . 27982 1 35 . HIS . 27982 1 36 . ARG . 27982 1 37 . ASP . 27982 1 38 . MET . 27982 1 39 . ASP . 27982 1 40 . ASP . 27982 1 41 . ASP . 27982 1 42 . HIS . 27982 1 43 . SER . 27982 1 44 . GLY . 27982 1 45 . SER . 27982 1 46 . ILE . 27982 1 47 . ASP . 27982 1 48 . ARG . 27982 1 49 . ASN . 27982 1 50 . GLU . 27982 1 51 . SER . 27982 1 52 . THR . 27982 1 53 . GLY . 27982 1 54 . PHE . 27982 1 55 . MET . 27982 1 56 . LYS . 27982 1 57 . GLU . 27982 1 58 . ASP . 27982 1 59 . MET . 27982 1 60 . GLN . 27982 1 61 . MET . 27982 1 62 . ARG . 27982 1 63 . GLY . 27982 1 64 . SER . 27982 1 65 . GLU . 27982 1 66 . ARG . 27982 1 67 . THR . 27982 1 68 . ARG . 27982 1 69 . ARG . 27982 1 70 . GLU . 27982 1 71 . ASN . 27982 1 72 . LYS . 27982 1 73 . PHE . 27982 1 74 . HIS . 27982 1 75 . GLY . 27982 1 76 . ASP . 27982 1 77 . ASP . 27982 1 78 . ASP . 27982 1 79 . ALA . 27982 1 80 . ILE . 27982 1 81 . THR . 27982 1 82 . VAL . 27982 1 83 . ASP . 27982 1 84 . ASP . 27982 1 85 . LEU . 27982 1 86 . TRP . 27982 1 87 . GLU . 27982 1 88 . ALA . 27982 1 89 . TRP . 27982 1 90 . PHE . 27982 1 91 . GLU . 27982 1 92 . SER . 27982 1 93 . ILE . 27982 1 94 . GLU . 27982 1 95 . ARG . 27982 1 96 . THR . 27982 1 97 . TRP . 27982 1 98 . THR . 27982 1 99 . ASN . 27982 1 100 . GLU . 27982 1 101 . ARG . 27982 1 102 . LEU . 27982 1 103 . VAL . 27982 1 104 . GLU . 27982 1 105 . TRP . 27982 1 106 . LEU . 27982 1 107 . ILE . 27982 1 108 . ASN . 27982 1 109 . ASP . 27982 1 110 . VAL . 27982 1 111 . ASN . 27982 1 112 . LEU . 27982 1 113 . PRO . 27982 1 114 . SER . 27982 1 115 . ILE . 27982 1 116 . VAL . 27982 1 117 . GLU . 27982 1 118 . ALA . 27982 1 119 . VAL . 27982 1 120 . LYS . 27982 1 121 . ALA . 27982 1 122 . LYS . 27982 1 123 . LYS . 27982 1 124 . ILE . 27982 1 125 . ASP . 27982 1 126 . GLY . 27982 1 127 . LYS . 27982 1 128 . ILE . 27982 1 129 . LEU . 27982 1 130 . PRO . 27982 1 131 . ARG . 27982 1 132 . PHE . 27982 1 133 . ALA . 27982 1 134 . SER . 27982 1 135 . PRO . 27982 1 136 . ASN . 27982 1 137 . SER . 27982 1 138 . ASP . 27982 1 139 . PHE . 27982 1 140 . LEU . 27982 1 141 . ASN . 27982 1 142 . LYS . 27982 1 143 . GLU . 27982 1 144 . LEU . 27982 1 145 . GLY . 27982 1 146 . ILE . 27982 1 147 . LYS . 27982 1 148 . SER . 27982 1 149 . SER . 27982 1 150 . VAL . 27982 1 151 . TYR . 27982 1 152 . ARG . 27982 1 153 . GLN . 27982 1 154 . LYS . 27982 1 155 . LEU . 27982 1 156 . ARG . 27982 1 157 . LEU . 27982 1 158 . ASN . 27982 1 159 . SER . 27982 1 160 . LEU . 27982 1 161 . ASP . 27982 1 162 . VAL . 27982 1 163 . VAL . 27982 1 164 . LEU . 27982 1 165 . PHE . 27982 1 166 . GLY . 27982 1 167 . TYR . 27982 1 168 . LYS . 27982 1 169 . ASP . 27982 1 170 . ASN . 27982 1 171 . ASN . 27982 1 172 . ASN . 27982 1 173 . ARG . 27982 1 174 . THR . 27982 1 175 . LYS . 27982 1 176 . ASP . 27982 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27982 1 . SER 2 2 27982 1 . HIS 3 3 27982 1 . MET 4 4 27982 1 . ALA 5 5 27982 1 . SER 6 6 27982 1 . ASP 7 7 27982 1 . ARG 8 8 27982 1 . VAL 9 9 27982 1 . THR 10 10 27982 1 . ARG 11 11 27982 1 . ASN 12 12 27982 1 . VAL 13 13 27982 1 . GLU 14 14 27982 1 . VAL 15 15 27982 1 . THR 16 16 27982 1 . ALA 17 17 27982 1 . GLU 18 18 27982 1 . GLU 19 19 27982 1 . GLU 20 20 27982 1 . LYS 21 21 27982 1 . ILE 22 22 27982 1 . ARG 23 23 27982 1 . ASP 24 24 27982 1 . LYS 25 25 27982 1 . LEU 26 26 27982 1 . GLY 27 27 27982 1 . TYR 28 28 27982 1 . GLU 29 29 27982 1 . ALA 30 30 27982 1 . ILE 31 31 27982 1 . ARG 32 32 27982 1 . ASP 33 33 27982 1 . ILE 34 34 27982 1 . HIS 35 35 27982 1 . ARG 36 36 27982 1 . ASP 37 37 27982 1 . MET 38 38 27982 1 . ASP 39 39 27982 1 . ASP 40 40 27982 1 . ASP 41 41 27982 1 . HIS 42 42 27982 1 . SER 43 43 27982 1 . GLY 44 44 27982 1 . SER 45 45 27982 1 . ILE 46 46 27982 1 . ASP 47 47 27982 1 . ARG 48 48 27982 1 . ASN 49 49 27982 1 . GLU 50 50 27982 1 . SER 51 51 27982 1 . THR 52 52 27982 1 . GLY 53 53 27982 1 . PHE 54 54 27982 1 . MET 55 55 27982 1 . LYS 56 56 27982 1 . GLU 57 57 27982 1 . ASP 58 58 27982 1 . MET 59 59 27982 1 . GLN 60 60 27982 1 . MET 61 61 27982 1 . ARG 62 62 27982 1 . GLY 63 63 27982 1 . SER 64 64 27982 1 . GLU 65 65 27982 1 . ARG 66 66 27982 1 . THR 67 67 27982 1 . ARG 68 68 27982 1 . ARG 69 69 27982 1 . GLU 70 70 27982 1 . ASN 71 71 27982 1 . LYS 72 72 27982 1 . PHE 73 73 27982 1 . HIS 74 74 27982 1 . GLY 75 75 27982 1 . ASP 76 76 27982 1 . ASP 77 77 27982 1 . ASP 78 78 27982 1 . ALA 79 79 27982 1 . ILE 80 80 27982 1 . THR 81 81 27982 1 . VAL 82 82 27982 1 . ASP 83 83 27982 1 . ASP 84 84 27982 1 . LEU 85 85 27982 1 . TRP 86 86 27982 1 . GLU 87 87 27982 1 . ALA 88 88 27982 1 . TRP 89 89 27982 1 . PHE 90 90 27982 1 . GLU 91 91 27982 1 . SER 92 92 27982 1 . ILE 93 93 27982 1 . GLU 94 94 27982 1 . ARG 95 95 27982 1 . THR 96 96 27982 1 . TRP 97 97 27982 1 . THR 98 98 27982 1 . ASN 99 99 27982 1 . GLU 100 100 27982 1 . ARG 101 101 27982 1 . LEU 102 102 27982 1 . VAL 103 103 27982 1 . GLU 104 104 27982 1 . TRP 105 105 27982 1 . LEU 106 106 27982 1 . ILE 107 107 27982 1 . ASN 108 108 27982 1 . ASP 109 109 27982 1 . VAL 110 110 27982 1 . ASN 111 111 27982 1 . LEU 112 112 27982 1 . PRO 113 113 27982 1 . SER 114 114 27982 1 . ILE 115 115 27982 1 . VAL 116 116 27982 1 . GLU 117 117 27982 1 . ALA 118 118 27982 1 . VAL 119 119 27982 1 . LYS 120 120 27982 1 . ALA 121 121 27982 1 . LYS 122 122 27982 1 . LYS 123 123 27982 1 . ILE 124 124 27982 1 . ASP 125 125 27982 1 . GLY 126 126 27982 1 . LYS 127 127 27982 1 . ILE 128 128 27982 1 . LEU 129 129 27982 1 . PRO 130 130 27982 1 . ARG 131 131 27982 1 . PHE 132 132 27982 1 . ALA 133 133 27982 1 . SER 134 134 27982 1 . PRO 135 135 27982 1 . ASN 136 136 27982 1 . SER 137 137 27982 1 . ASP 138 138 27982 1 . PHE 139 139 27982 1 . LEU 140 140 27982 1 . ASN 141 141 27982 1 . LYS 142 142 27982 1 . GLU 143 143 27982 1 . LEU 144 144 27982 1 . GLY 145 145 27982 1 . ILE 146 146 27982 1 . LYS 147 147 27982 1 . SER 148 148 27982 1 . SER 149 149 27982 1 . VAL 150 150 27982 1 . TYR 151 151 27982 1 . ARG 152 152 27982 1 . GLN 153 153 27982 1 . LYS 154 154 27982 1 . LEU 155 155 27982 1 . ARG 156 156 27982 1 . LEU 157 157 27982 1 . ASN 158 158 27982 1 . SER 159 159 27982 1 . LEU 160 160 27982 1 . ASP 161 161 27982 1 . VAL 162 162 27982 1 . VAL 163 163 27982 1 . LEU 164 164 27982 1 . PHE 165 165 27982 1 . GLY 166 166 27982 1 . TYR 167 167 27982 1 . LYS 168 168 27982 1 . ASP 169 169 27982 1 . ASN 170 170 27982 1 . ASN 171 171 27982 1 . ASN 172 172 27982 1 . ARG 173 173 27982 1 . THR 174 174 27982 1 . LYS 175 175 27982 1 . ASP 176 176 27982 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 27982 _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 $stromal_interaction_molecule . 6293 organism . 'Caenorhabditis elegans' roundworm . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . . . 27982 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 27982 _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 $stromal_interaction_molecule . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 27982 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27982 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'stromal interaction molecule' '[U-99% 15N]' . . 1 $stromal_interaction_molecule . . 0.2 0.1 0.3 mM . . . . 27982 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 27982 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27982 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27982 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'stromal interaction molecule' '[U-99% 13C; U-99% 15N]' . . 1 $stromal_interaction_molecule . . 0.2 0.1 0.3 mM . . . . 27982 2 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 27982 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27982 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 27982 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'stromal interaction molecule' '[U-99% 13C; U-99% 15N]' . . 1 $stromal_interaction_molecule . . 0.2 0.1 0.3 mM . . . . 27982 3 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 27982 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27982 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27982 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27982 1 pH 7.5 . pH 27982 1 pressure 1 . atm 27982 1 temperature 288 . K 27982 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 27982 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27982 2 pD 7.9 . pD 27982 2 pressure 1 . atm 27982 2 temperature 288 . K 27982 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27982 _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' . . 27982 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27982 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27982 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 27982 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27982 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27982 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27982 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27982 3 . 'data analysis' 27982 3 . 'peak picking' 27982 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27982 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 27982 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27982 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27982 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27982 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27982 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 27982 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27982 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27982 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27982 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27982 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27982 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 27982 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27982 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27982 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27982 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_apo_form_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode apo_form_1 _Assigned_chem_shift_list.Entry_ID 27982 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27982 1 2 '3D CBCA(CO)NH' . . . 27982 1 3 '3D HNCACB' . . . 27982 1 4 '3D HNCO' . . . 27982 1 5 '2D 1H-13C HSQC' . . . 27982 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 7 7 ASP C C 13 176.3243 0.0000 . 1 . . 50638 . . 7 ASP C . 27982 1 2 . 1 . 1 7 7 ASP CA C 13 53.9470 0.0000 . 1 . . 57457 . . 7 ASP CA . 27982 1 3 . 1 . 1 8 8 ARG H H 1 8.3029 0.0000 . 1 . . 50637 . . 8 ARG H . 27982 1 4 . 1 . 1 8 8 ARG C C 13 176.3994 0.0000 . 1 . . 57526 . . 8 ARG C . 27982 1 5 . 1 . 1 8 8 ARG CA C 13 55.8514 0.0000 . 1 . . 57477 . . 8 ARG CA . 27982 1 6 . 1 . 1 8 8 ARG CB C 13 29.8282 0.0000 . 1 . . 57551 . . 8 ARG CB . 27982 1 7 . 1 . 1 8 8 ARG N N 15 122.7355 0.0000 . 1 . . 50639 . . 8 ARG N . 27982 1 8 . 1 . 1 9 9 VAL H H 1 8.1321 0.0000 . 1 . . 35133 . . 9 VAL H . 27982 1 9 . 1 . 1 9 9 VAL C C 13 176.5882 0.0000 . 1 . . 38917 . . 9 VAL C . 27982 1 10 . 1 . 1 9 9 VAL CA C 13 62.0223 0.0000 . 1 . . 38915 . . 9 VAL CA . 27982 1 11 . 1 . 1 9 9 VAL CB C 13 32.1134 0.0000 . 1 . . 38916 . . 9 VAL CB . 27982 1 12 . 1 . 1 9 9 VAL N N 15 121.8400 0.0000 . 1 . . 35135 . . 9 VAL N . 27982 1 13 . 1 . 1 10 10 THR H H 1 8.2658 0.0000 . 1 . . 35808 . . 10 THR H . 27982 1 14 . 1 . 1 10 10 THR C C 13 174.2631 0.0000 . 1 . . 58250 . . 10 THR C . 27982 1 15 . 1 . 1 10 10 THR CA C 13 61.6082 0.0000 . 1 . . 58254 . . 10 THR CA . 27982 1 16 . 1 . 1 10 10 THR CB C 13 69.1474 0.0000 . 1 . . 58253 . . 10 THR CB . 27982 1 17 . 1 . 1 10 10 THR N N 15 119.3242 0.0000 . 1 . . 35810 . . 10 THR N . 27982 1 18 . 1 . 1 16 16 THR C C 13 175.0217 0.0000 . 1 . . 50285 . . 16 THR C . 27982 1 19 . 1 . 1 16 16 THR CA C 13 59.9229 0.0000 . 1 . . 50289 . . 16 THR CA . 27982 1 20 . 1 . 1 16 16 THR CB C 13 71.0589 0.0000 . 1 . . 50291 . . 16 THR CB . 27982 1 21 . 1 . 1 17 17 ALA H H 1 8.7643 0.0000 . 1 . . 35676 . . 17 ALA H . 27982 1 22 . 1 . 1 17 17 ALA C C 13 180.7435 0.0000 . 1 . . 38646 . . 17 ALA C . 27982 1 23 . 1 . 1 17 17 ALA CA C 13 54.4359 0.0000 . 1 . . 38645 . . 17 ALA CA . 27982 1 24 . 1 . 1 17 17 ALA CB C 13 17.4170 0.0000 . 1 . . 38642 . . 17 ALA CB . 27982 1 25 . 1 . 1 17 17 ALA N N 15 124.5666 0.0000 . 1 . . 35678 . . 17 ALA N . 27982 1 26 . 1 . 1 18 18 GLU H H 1 8.0169 0.0000 . 1 . . 35817 . . 18 GLU H . 27982 1 27 . 1 . 1 18 18 GLU C C 13 179.3137 0.0000 . 1 . . 39457 . . 18 GLU C . 27982 1 28 . 1 . 1 18 18 GLU CA C 13 58.7233 0.0000 . 1 . . 39455 . . 18 GLU CA . 27982 1 29 . 1 . 1 18 18 GLU CB C 13 28.5828 0.0000 . 1 . . 39454 . . 18 GLU CB . 27982 1 30 . 1 . 1 18 18 GLU N N 15 117.2123 0.0000 . 1 . . 35819 . . 18 GLU N . 27982 1 31 . 1 . 1 19 19 GLU H H 1 7.5792 0.0000 . 1 . . 37422 . . 19 GLU H . 27982 1 32 . 1 . 1 19 19 GLU C C 13 180.2530 0.0000 . 1 . . 39098 . . 19 GLU C . 27982 1 33 . 1 . 1 19 19 GLU CA C 13 58.1593 0.0000 . 1 . . 39099 . . 19 GLU CA . 27982 1 34 . 1 . 1 19 19 GLU CB C 13 29.0820 0.0000 . 1 . . 39097 . . 19 GLU CB . 27982 1 35 . 1 . 1 19 19 GLU N N 15 120.8698 0.0000 . 1 . . 37424 . . 19 GLU N . 27982 1 36 . 1 . 1 20 20 GLU H H 1 8.3824 0.0000 . 1 . . 33795 . . 20 GLU H . 27982 1 37 . 1 . 1 20 20 GLU C C 13 177.4734 0.0000 . 1 . . 38828 . . 20 GLU C . 27982 1 38 . 1 . 1 20 20 GLU CA C 13 56.9560 0.0000 . 1 . . 38830 . . 20 GLU CA . 27982 1 39 . 1 . 1 20 20 GLU CB C 13 28.2057 0.0000 . 1 . . 38827 . . 20 GLU CB . 27982 1 40 . 1 . 1 20 20 GLU N N 15 122.4046 0.0000 . 1 . . 33797 . . 20 GLU N . 27982 1 41 . 1 . 1 21 21 LYS H H 1 7.2565 0.0000 . 1 . . 34023 . . 21 LYS H . 27982 1 42 . 1 . 1 21 21 LYS C C 13 176.8565 0.0000 . 1 . . 39387 . . 21 LYS C . 27982 1 43 . 1 . 1 21 21 LYS CA C 13 58.8716 0.0000 . 1 . . 39386 . . 21 LYS CA . 27982 1 44 . 1 . 1 21 21 LYS CB C 13 31.6502 0.0000 . 1 . . 39385 . . 21 LYS CB . 27982 1 45 . 1 . 1 21 21 LYS N N 15 118.5208 0.0000 . 1 . . 34025 . . 21 LYS N . 27982 1 46 . 1 . 1 22 22 ILE H H 1 6.7726 0.0000 . 1 . . 35478 . . 22 ILE H . 27982 1 47 . 1 . 1 22 22 ILE C C 13 177.9170 0.0000 . 1 . . 42235 . . 22 ILE C . 27982 1 48 . 1 . 1 22 22 ILE CA C 13 61.5838 0.0000 . 1 . . 39636 . . 22 ILE CA . 27982 1 49 . 1 . 1 22 22 ILE CB C 13 36.9953 0.0000 . 1 . . 39638 . . 22 ILE CB . 27982 1 50 . 1 . 1 22 22 ILE N N 15 114.1536 0.0000 . 1 . . 35480 . . 22 ILE N . 27982 1 51 . 1 . 1 23 23 ARG H H 1 7.1794 0.0000 . 1 . . 34002 . . 23 ARG H . 27982 1 52 . 1 . 1 23 23 ARG C C 13 177.3631 0.0000 . 1 . . 39322 . . 23 ARG C . 27982 1 53 . 1 . 1 23 23 ARG CA C 13 58.4171 0.0000 . 1 . . 39324 . . 23 ARG CA . 27982 1 54 . 1 . 1 23 23 ARG CB C 13 30.2082 0.0000 . 1 . . 39323 . . 23 ARG CB . 27982 1 55 . 1 . 1 23 23 ARG N N 15 119.8258 0.0000 . 1 . . 34004 . . 23 ARG N . 27982 1 56 . 1 . 1 24 24 ASP H H 1 8.7709 0.0000 . 1 . . 33864 . . 24 ASP H . 27982 1 57 . 1 . 1 24 24 ASP C C 13 174.9164 0.0000 . 1 . . 46491 . . 24 ASP C . 27982 1 58 . 1 . 1 24 24 ASP CA C 13 51.0249 0.0000 . 1 . . 46493 . . 24 ASP CA . 27982 1 59 . 1 . 1 24 24 ASP CB C 13 39.4031 0.0000 . 1 . . 46494 . . 24 ASP CB . 27982 1 60 . 1 . 1 24 24 ASP N N 15 121.5270 0.0000 . 1 . . 33866 . . 24 ASP N . 27982 1 61 . 1 . 1 25 25 LYS H H 1 6.9982 0.0000 . 1 . . 33816 . . 25 LYS H . 27982 1 62 . 1 . 1 25 25 LYS C C 13 179.2223 0.0000 . 1 . . 38901 . . 25 LYS C . 27982 1 63 . 1 . 1 25 25 LYS CA C 13 59.3038 0.0000 . 1 . . 38900 . . 25 LYS CA . 27982 1 64 . 1 . 1 25 25 LYS CB C 13 32.0909 0.0000 . 1 . . 38899 . . 25 LYS CB . 27982 1 65 . 1 . 1 25 25 LYS N N 15 121.9872 0.0000 . 1 . . 33818 . . 25 LYS N . 27982 1 66 . 1 . 1 26 26 LEU H H 1 8.5485 0.0000 . 1 . . 34089 . . 26 LEU H . 27982 1 67 . 1 . 1 26 26 LEU C C 13 180.7451 0.0000 . 1 . . 39511 . . 26 LEU C . 27982 1 68 . 1 . 1 26 26 LEU CA C 13 56.9005 0.0000 . 1 . . 39510 . . 26 LEU CA . 27982 1 69 . 1 . 1 26 26 LEU CB C 13 39.3158 0.0000 . 1 . . 39508 . . 26 LEU CB . 27982 1 70 . 1 . 1 26 26 LEU N N 15 115.9505 0.0000 . 1 . . 34091 . . 26 LEU N . 27982 1 71 . 1 . 1 27 27 GLY H H 1 7.5167 0.0000 . 1 . . 35499 . . 27 GLY H . 27982 1 72 . 1 . 1 27 27 GLY C C 13 175.0501 0.0000 . 1 . . 39666 . . 27 GLY C . 27982 1 73 . 1 . 1 27 27 GLY CA C 13 47.3512 0.0000 . 1 . . 39664 . . 27 GLY CA . 27982 1 74 . 1 . 1 27 27 GLY N N 15 112.3974 0.0000 . 1 . . 35501 . . 27 GLY N . 27982 1 75 . 1 . 1 28 28 TYR H H 1 8.2688 0.0000 . 1 . . 48404 . . 28 TYR H . 27982 1 76 . 1 . 1 28 28 TYR C C 13 177.3068 0.0000 . 1 . . 48465 . . 28 TYR C . 27982 1 77 . 1 . 1 28 28 TYR CA C 13 60.8467 0.0000 . 1 . . 48411 . . 28 TYR CA . 27982 1 78 . 1 . 1 28 28 TYR CB C 13 36.5446 0.0000 . 1 . . 48408 . . 28 TYR CB . 27982 1 79 . 1 . 1 28 28 TYR N N 15 123.6180 0.0000 . 1 . . 48406 . . 28 TYR N . 27982 1 80 . 1 . 1 29 29 GLU H H 1 8.5115 0.0000 . 1 . . 35379 . . 29 GLU H . 27982 1 81 . 1 . 1 29 29 GLU C C 13 178.1985 0.0000 . 1 . . 45262 . . 29 GLU C . 27982 1 82 . 1 . 1 29 29 GLU CA C 13 58.7370 0.0000 . 1 . . 39398 . . 29 GLU CA . 27982 1 83 . 1 . 1 29 29 GLU CB C 13 28.8074 0.0000 . 1 . . 39399 . . 29 GLU CB . 27982 1 84 . 1 . 1 29 29 GLU N N 15 118.3273 0.0000 . 1 . . 35381 . . 29 GLU N . 27982 1 85 . 1 . 1 30 30 ALA H H 1 7.3729 0.0000 . 1 . . 33903 . . 30 ALA H . 27982 1 86 . 1 . 1 30 30 ALA C C 13 179.5063 0.0000 . 1 . . 39061 . . 30 ALA C . 27982 1 87 . 1 . 1 30 30 ALA CA C 13 54.5154 0.0000 . 1 . . 39060 . . 30 ALA CA . 27982 1 88 . 1 . 1 30 30 ALA CB C 13 17.4256 0.0000 . 1 . . 39059 . . 30 ALA CB . 27982 1 89 . 1 . 1 30 30 ALA N N 15 121.1990 0.0000 . 1 . . 33905 . . 30 ALA N . 27982 1 90 . 1 . 1 31 31 ILE H H 1 7.8321 0.0000 . 1 . . 33942 . . 31 ILE H . 27982 1 91 . 1 . 1 31 31 ILE C C 13 177.5983 0.0000 . 1 . . 39179 . . 31 ILE C . 27982 1 92 . 1 . 1 31 31 ILE CA C 13 61.6912 0.0000 . 1 . . 45631 . . 31 ILE CA . 27982 1 93 . 1 . 1 31 31 ILE CB C 13 33.4867 0.0000 . 1 . . 39178 . . 31 ILE CB . 27982 1 94 . 1 . 1 31 31 ILE N N 15 120.6977 0.0000 . 1 . . 33944 . . 31 ILE N . 27982 1 95 . 1 . 1 35 35 HIS C C 13 175.2894 0.0000 . 1 . . 38730 . . 35 HIS C . 27982 1 96 . 1 . 1 35 35 HIS CA C 13 56.0065 0.0000 . 1 . . 38733 . . 35 HIS CA . 27982 1 97 . 1 . 1 35 35 HIS CB C 13 29.7003 0.0000 . 1 . . 48656 . . 35 HIS CB . 27982 1 98 . 1 . 1 36 36 ARG H H 1 8.0379 0.0000 . 1 . . 37263 . . 36 ARG H . 27982 1 99 . 1 . 1 36 36 ARG C C 13 175.8142 0.0000 . 1 . . 48623 . . 36 ARG C . 27982 1 100 . 1 . 1 36 36 ARG CA C 13 55.5155 0.0000 . 1 . . 38731 . . 36 ARG CA . 27982 1 101 . 1 . 1 36 36 ARG CB C 13 30.2276 0.0000 . 1 . . 38732 . . 36 ARG CB . 27982 1 102 . 1 . 1 36 36 ARG N N 15 123.0971 0.0000 . 1 . . 37265 . . 36 ARG N . 27982 1 103 . 1 . 1 37 37 ASP H H 1 8.4685 0.0000 . 1 . . 35730 . . 37 ASP H . 27982 1 104 . 1 . 1 37 37 ASP C C 13 176.3925 0.0000 . 1 . . 59462 . . 37 ASP C . 27982 1 105 . 1 . 1 37 37 ASP CA C 13 54.3283 0.0000 . 1 . . 59466 . . 37 ASP CA . 27982 1 106 . 1 . 1 37 37 ASP CB C 13 40.4469 0.0000 . 1 . . 59468 . . 37 ASP CB . 27982 1 107 . 1 . 1 37 37 ASP N N 15 122.2012 0.0000 . 1 . . 35732 . . 37 ASP N . 27982 1 108 . 1 . 1 38 38 MET H H 1 8.3001 0.0000 . 1 . . 59066 . . 38 MET H . 27982 1 109 . 1 . 1 38 38 MET C C 13 176.2773 0.0000 . 1 . . 59471 . . 38 MET C . 27982 1 110 . 1 . 1 38 38 MET CA C 13 55.1730 0.0000 . 1 . . 59473 . . 38 MET CA . 27982 1 111 . 1 . 1 38 38 MET CB C 13 32.0171 0.0000 . 1 . . 59475 . . 38 MET CB . 27982 1 112 . 1 . 1 38 38 MET N N 15 120.7224 0.0000 . 1 . . 59068 . . 38 MET N . 27982 1 113 . 1 . 1 39 39 ASP H H 1 8.3360 0.0000 . 1 . . 48556 . . 39 ASP H . 27982 1 114 . 1 . 1 39 39 ASP CA C 13 56.3954 0.0000 . 1 . . 49334 . . 39 ASP CA . 27982 1 115 . 1 . 1 39 39 ASP CB C 13 40.5377 0.0000 . 1 . . 49391 . . 39 ASP CB . 27982 1 116 . 1 . 1 39 39 ASP N N 15 121.5720 0.0000 . 1 . . 48558 . . 39 ASP N . 27982 1 117 . 1 . 1 52 52 THR C C 13 175.2978 0.0000 . 1 . . 56860 . . 52 THR C . 27982 1 118 . 1 . 1 52 52 THR CA C 13 61.7252 0.0000 . 1 . . 56862 . . 52 THR CA . 27982 1 119 . 1 . 1 53 53 GLY H H 1 8.3049 0.0000 . 1 . . 34707 . . 53 GLY H . 27982 1 120 . 1 . 1 53 53 GLY C C 13 173.8450 0.0000 . 1 . . 56889 . . 53 GLY C . 27982 1 121 . 1 . 1 53 53 GLY CA C 13 44.8490 0.0000 . 1 . . 56863 . . 53 GLY CA . 27982 1 122 . 1 . 1 53 53 GLY N N 15 111.1135 0.0000 . 1 . . 34709 . . 53 GLY N . 27982 1 123 . 1 . 1 54 54 PHE H H 1 8.0195 0.0000 . 1 . . 35310 . . 54 PHE H . 27982 1 124 . 1 . 1 54 54 PHE C C 13 175.6655 0.0000 . 1 . . 38755 . . 54 PHE C . 27982 1 125 . 1 . 1 54 54 PHE CA C 13 57.4868 0.0000 . 1 . . 38756 . . 54 PHE CA . 27982 1 126 . 1 . 1 54 54 PHE CB C 13 38.8799 0.0000 . 1 . . 38751 . . 54 PHE CB . 27982 1 127 . 1 . 1 54 54 PHE N N 15 120.5601 0.0000 . 1 . . 35312 . . 54 PHE N . 27982 1 128 . 1 . 1 55 55 MET H H 1 8.2894 0.0000 . 1 . . 35697 . . 55 MET H . 27982 1 129 . 1 . 1 55 55 MET C C 13 175.8549 0.0000 . 1 . . 38752 . . 55 MET C . 27982 1 130 . 1 . 1 55 55 MET CA C 13 54.8019 0.0000 . 1 . . 38753 . . 55 MET CA . 27982 1 131 . 1 . 1 55 55 MET CB C 13 32.0340 0.0000 . 1 . . 48529 . . 55 MET CB . 27982 1 132 . 1 . 1 55 55 MET N N 15 123.0239 0.0000 . 1 . . 35699 . . 55 MET N . 27982 1 133 . 1 . 1 56 56 LYS H H 1 8.2720 0.0000 . 1 . . 48386 . . 56 LYS H . 27982 1 134 . 1 . 1 56 56 LYS C C 13 176.7820 0.0000 . 1 . . 48431 . . 56 LYS C . 27982 1 135 . 1 . 1 56 56 LYS CA C 13 56.2013 0.0000 . 1 . . 48430 . . 56 LYS CA . 27982 1 136 . 1 . 1 56 56 LYS CB C 13 32.1139 0.0000 . 1 . . 48426 . . 56 LYS CB . 27982 1 137 . 1 . 1 56 56 LYS N N 15 123.5941 0.0000 . 1 . . 48388 . . 56 LYS N . 27982 1 138 . 1 . 1 57 57 GLU H H 1 8.5395 0.0000 . 1 . . 35718 . . 57 GLU H . 27982 1 139 . 1 . 1 57 57 GLU C C 13 176.2846 0.0000 . 1 . . 38835 . . 57 GLU C . 27982 1 140 . 1 . 1 57 57 GLU CA C 13 56.3580 0.0000 . 1 . . 38836 . . 57 GLU CA . 27982 1 141 . 1 . 1 57 57 GLU CB C 13 29.3365 0.0000 . 1 . . 38834 . . 57 GLU CB . 27982 1 142 . 1 . 1 57 57 GLU N N 15 122.5046 0.0000 . 1 . . 35720 . . 57 GLU N . 27982 1 143 . 1 . 1 84 84 ASP C C 13 174.5336 0.0000 . 1 . . 53056 . . 84 ASP C . 27982 1 144 . 1 . 1 84 84 ASP CA C 13 58.1735 0.0000 . 1 . . 53057 . . 84 ASP CA . 27982 1 145 . 1 . 1 84 84 ASP CB C 13 40.5373 0.0000 . 1 . . 53059 . . 84 ASP CB . 27982 1 146 . 1 . 1 85 85 LEU H H 1 8.2852 0.0000 . 1 . . 37317 . . 85 LEU H . 27982 1 147 . 1 . 1 85 85 LEU C C 13 176.1732 0.0000 . 1 . . 53061 . . 85 LEU C . 27982 1 148 . 1 . 1 85 85 LEU CA C 13 53.9923 0.0000 . 1 . . 53060 . . 85 LEU CA . 27982 1 149 . 1 . 1 85 85 LEU CB C 13 40.5071 0.0000 . 1 . . 53058 . . 85 LEU CB . 27982 1 150 . 1 . 1 85 85 LEU N N 15 122.5632 0.0000 . 1 . . 37319 . . 85 LEU N . 27982 1 151 . 1 . 1 86 86 TRP H H 1 8.1117 0.0000 . 1 . . 33888 . . 86 TRP H . 27982 1 152 . 1 . 1 86 86 TRP C C 13 176.3295 0.0000 . 1 . . 39077 . . 86 TRP C . 27982 1 153 . 1 . 1 86 86 TRP CA C 13 55.7724 0.0000 . 1 . . 39081 . . 86 TRP CA . 27982 1 154 . 1 . 1 86 86 TRP CB C 13 29.6068 0.0000 . 1 . . 39076 . . 86 TRP CB . 27982 1 155 . 1 . 1 86 86 TRP N N 15 121.0484 0.0000 . 1 . . 33890 . . 86 TRP N . 27982 1 156 . 1 . 1 87 87 GLU H H 1 8.1636 0.0000 . 1 . . 35733 . . 87 GLU H . 27982 1 157 . 1 . 1 87 87 GLU C C 13 176.4424 0.0000 . 1 . . 58922 . . 87 GLU C . 27982 1 158 . 1 . 1 87 87 GLU CA C 13 62.0762 0.0000 . 1 . . 58924 . . 87 GLU CA . 27982 1 159 . 1 . 1 87 87 GLU CB C 13 31.8905 0.0000 . 1 . . 58927 . . 87 GLU CB . 27982 1 160 . 1 . 1 87 87 GLU N N 15 122.0818 0.0000 . 1 . . 35735 . . 87 GLU N . 27982 1 161 . 1 . 1 89 89 TRP C C 13 178.2490 0.0000 . 1 . . 50488 . . 89 TRP C . 27982 1 162 . 1 . 1 89 89 TRP CA C 13 58.7869 0.0000 . 1 . . 50490 . . 89 TRP CA . 27982 1 163 . 1 . 1 90 90 PHE H H 1 9.0581 0.0000 . 1 . . 50380 . . 90 PHE H . 27982 1 164 . 1 . 1 90 90 PHE C C 13 176.5830 0.0000 . 1 . . 50493 . . 90 PHE C . 27982 1 165 . 1 . 1 90 90 PHE CA C 13 59.7042 0.0000 . 1 . . 50489 . . 90 PHE CA . 27982 1 166 . 1 . 1 90 90 PHE CB C 13 37.6130 0.0000 . 1 . . 50492 . . 90 PHE CB . 27982 1 167 . 1 . 1 90 90 PHE N N 15 120.9848 0.0000 . 1 . . 50382 . . 90 PHE N . 27982 1 168 . 1 . 1 91 91 GLU H H 1 7.1310 0.0000 . 1 . . 34095 . . 91 GLU H . 27982 1 169 . 1 . 1 91 91 GLU C C 13 176.0838 0.0000 . 1 . . 39530 . . 91 GLU C . 27982 1 170 . 1 . 1 91 91 GLU CA C 13 55.1445 0.0000 . 1 . . 39531 . . 91 GLU CA . 27982 1 171 . 1 . 1 91 91 GLU N N 15 115.5087 0.0000 . 1 . . 34097 . . 91 GLU N . 27982 1 172 . 1 . 1 92 92 SER H H 1 7.2070 0.0000 . 1 . . 35376 . . 92 SER H . 27982 1 173 . 1 . 1 92 92 SER CA C 13 59.0573 0.0000 . 1 . . 39396 . . 92 SER CA . 27982 1 174 . 1 . 1 92 92 SER CB C 13 64.2881 0.0000 . 1 . . 45193 . . 92 SER CB . 27982 1 175 . 1 . 1 92 92 SER N N 15 118.4173 0.0000 . 1 . . 35378 . . 92 SER N . 27982 1 176 . 1 . 1 93 93 ILE H H 1 8.9160 0.0000 . 1 . . 33834 . . 93 ILE H . 27982 1 177 . 1 . 1 93 93 ILE C C 13 179.4028 0.0000 . 1 . . 38928 . . 93 ILE C . 27982 1 178 . 1 . 1 93 93 ILE CA C 13 61.7187 0.0000 . 1 . . 38931 . . 93 ILE CA . 27982 1 179 . 1 . 1 93 93 ILE N N 15 121.8670 0.0000 . 1 . . 33836 . . 93 ILE N . 27982 1 180 . 1 . 1 94 94 GLU H H 1 8.8099 0.0000 . 1 . . 54790 . . 94 GLU H . 27982 1 181 . 1 . 1 94 94 GLU C C 13 176.5753 0.0000 . 1 . . 39441 . . 94 GLU C . 27982 1 182 . 1 . 1 94 94 GLU CA C 13 59.6840 0.0000 . 1 . . 45885 . . 94 GLU CA . 27982 1 183 . 1 . 1 94 94 GLU N N 15 123.0475 0.0000 . 1 . . 54792 . . 94 GLU N . 27982 1 184 . 1 . 1 95 95 ARG H H 1 6.5577 0.0000 . 1 . . 34656 . . 95 ARG H . 27982 1 185 . 1 . 1 95 95 ARG C C 13 176.5262 0.0000 . 1 . . 39438 . . 95 ARG C . 27982 1 186 . 1 . 1 95 95 ARG CA C 13 57.4006 0.0000 . 1 . . 39439 . . 95 ARG CA . 27982 1 187 . 1 . 1 95 95 ARG N N 15 117.9210 0.0000 . 1 . . 34658 . . 95 ARG N . 27982 1 188 . 1 . 1 96 96 THR H H 1 7.0696 0.0000 . 1 . . 34146 . . 96 THR H . 27982 1 189 . 1 . 1 96 96 THR C C 13 175.3295 0.0000 . 1 . . 46016 . . 96 THR C . 27982 1 190 . 1 . 1 96 96 THR CA C 13 60.8455 0.0000 . 1 . . 42745 . . 96 THR CA . 27982 1 191 . 1 . 1 96 96 THR CB C 13 69.9123 0.0000 . 1 . . 42843 . . 96 THR CB . 27982 1 192 . 1 . 1 96 96 THR N N 15 104.3136 0.0000 . 1 . . 34148 . . 96 THR N . 27982 1 193 . 1 . 1 97 97 TRP H H 1 7.6572 0.0000 . 1 . . 34320 . . 97 TRP H . 27982 1 194 . 1 . 1 97 97 TRP C C 13 177.6117 0.0000 . 1 . . 38636 . . 97 TRP C . 27982 1 195 . 1 . 1 97 97 TRP CA C 13 55.4552 0.0000 . 1 . . 38637 . . 97 TRP CA . 27982 1 196 . 1 . 1 97 97 TRP CB C 13 29.5931 0.0000 . 1 . . 38638 . . 97 TRP CB . 27982 1 197 . 1 . 1 97 97 TRP N N 15 124.5302 0.0000 . 1 . . 34322 . . 97 TRP N . 27982 1 198 . 1 . 1 98 98 THR H H 1 7.9749 0.0000 . 1 . . 34695 . . 98 THR H . 27982 1 199 . 1 . 1 98 98 THR C C 13 175.3465 0.0000 . 1 . . 39640 . . 98 THR C . 27982 1 200 . 1 . 1 98 98 THR CA C 13 60.0345 0.0000 . 1 . . 39643 . . 98 THR CA . 27982 1 201 . 1 . 1 98 98 THR CB C 13 71.6983 0.0000 . 1 . . 39641 . . 98 THR CB . 27982 1 202 . 1 . 1 98 98 THR N N 15 113.2558 0.0000 . 1 . . 34697 . . 98 THR N . 27982 1 203 . 1 . 1 99 99 ASN H H 1 9.4263 0.0000 . 1 . . 35793 . . 99 ASN H . 27982 1 204 . 1 . 1 99 99 ASN C C 13 176.5387 0.0000 . 1 . . 39256 . . 99 ASN C . 27982 1 205 . 1 . 1 99 99 ASN CA C 13 58.2582 0.0000 . 1 . . 39258 . . 99 ASN CA . 27982 1 206 . 1 . 1 99 99 ASN CB C 13 40.4062 0.0000 . 1 . . 39255 . . 99 ASN CB . 27982 1 207 . 1 . 1 99 99 ASN N N 15 120.3728 0.0000 . 1 . . 35795 . . 99 ASN N . 27982 1 208 . 1 . 1 100 100 GLU H H 1 8.8004 0.0000 . 1 . . 34671 . . 100 GLU H . 27982 1 209 . 1 . 1 100 100 GLU C C 13 179.1765 0.0000 . 1 . . 39484 . . 100 GLU C . 27982 1 210 . 1 . 1 100 100 GLU CA C 13 59.9656 0.0000 . 1 . . 39488 . . 100 GLU CA . 27982 1 211 . 1 . 1 100 100 GLU CB C 13 28.0008 0.0000 . 1 . . 39487 . . 100 GLU CB . 27982 1 212 . 1 . 1 100 100 GLU N N 15 116.5704 0.0000 . 1 . . 34673 . . 100 GLU N . 27982 1 213 . 1 . 1 101 101 ARG H H 1 7.7316 0.0000 . 1 . . 37257 . . 101 ARG H . 27982 1 214 . 1 . 1 101 101 ARG C C 13 178.5880 0.0000 . 1 . . 38723 . . 101 ARG C . 27982 1 215 . 1 . 1 101 101 ARG CA C 13 56.5449 0.0000 . 1 . . 38722 . . 101 ARG CA . 27982 1 216 . 1 . 1 101 101 ARG CB C 13 27.8659 0.0000 . 1 . . 38721 . . 101 ARG CB . 27982 1 217 . 1 . 1 101 101 ARG N N 15 123.0990 0.0000 . 1 . . 37259 . . 101 ARG N . 27982 1 218 . 1 . 1 102 102 LEU H H 1 8.5452 0.0000 . 1 . . 33762 . . 102 LEU H . 27982 1 219 . 1 . 1 102 102 LEU C C 13 178.9443 0.0000 . 1 . . 38744 . . 102 LEU C . 27982 1 220 . 1 . 1 102 102 LEU CA C 13 57.7094 0.0000 . 1 . . 38743 . . 102 LEU CA . 27982 1 221 . 1 . 1 102 102 LEU CB C 13 41.8445 0.0000 . 1 . . 38742 . . 102 LEU CB . 27982 1 222 . 1 . 1 102 102 LEU N N 15 122.9986 0.0000 . 1 . . 33764 . . 102 LEU N . 27982 1 223 . 1 . 1 103 103 VAL H H 1 8.4965 0.0000 . 1 . . 46107 . . 103 VAL H . 27982 1 224 . 1 . 1 103 103 VAL C C 13 176.9112 0.0000 . 1 . . 46247 . . 103 VAL C . 27982 1 225 . 1 . 1 103 103 VAL CB C 13 30.6479 0.0000 . 1 . . 46111 . . 103 VAL CB . 27982 1 226 . 1 . 1 103 103 VAL N N 15 120.0476 0.0000 . 1 . . 46109 . . 103 VAL N . 27982 1 227 . 1 . 1 104 104 GLU H H 1 7.6868 0.0000 . 1 . . 33984 . . 104 GLU H . 27982 1 228 . 1 . 1 104 104 GLU C C 13 178.3907 0.0000 . 1 . . 39309 . . 104 GLU C . 27982 1 229 . 1 . 1 104 104 GLU CA C 13 59.1385 0.0000 . 1 . . 39308 . . 104 GLU CA . 27982 1 230 . 1 . 1 104 104 GLU CB C 13 28.8261 0.0000 . 1 . . 46350 . . 104 GLU CB . 27982 1 231 . 1 . 1 104 104 GLU N N 15 119.9266 0.0000 . 1 . . 33986 . . 104 GLU N . 27982 1 232 . 1 . 1 105 105 TRP H H 1 7.8684 0.0000 . 1 . . 46298 . . 105 TRP H . 27982 1 233 . 1 . 1 105 105 TRP C C 13 179.3867 0.0000 . 1 . . 46380 . . 105 TRP C . 27982 1 234 . 1 . 1 105 105 TRP CA C 13 59.7779 0.0000 . 1 . . 46365 . . 105 TRP CA . 27982 1 235 . 1 . 1 105 105 TRP N N 15 121.5336 0.0000 . 1 . . 46300 . . 105 TRP N . 27982 1 236 . 1 . 1 106 106 LEU H H 1 8.6414 0.0000 . 1 . . 33846 . . 106 LEU H . 27982 1 237 . 1 . 1 106 106 LEU C C 13 178.8435 0.0000 . 1 . . 38935 . . 106 LEU C . 27982 1 238 . 1 . 1 106 106 LEU CA C 13 57.2898 0.0000 . 1 . . 38934 . . 106 LEU CA . 27982 1 239 . 1 . 1 106 106 LEU CB C 13 40.6660 0.0000 . 1 . . 38933 . . 106 LEU CB . 27982 1 240 . 1 . 1 106 106 LEU N N 15 121.4350 0.0000 . 1 . . 33848 . . 106 LEU N . 27982 1 241 . 1 . 1 107 107 ILE H H 1 8.2128 0.0000 . 1 . . 35814 . . 107 ILE H . 27982 1 242 . 1 . 1 107 107 ILE C C 13 177.9604 0.0000 . 1 . . 45370 . . 107 ILE C . 27982 1 243 . 1 . 1 107 107 ILE CA C 13 64.6739 0.0000 . 1 . . 39413 . . 107 ILE CA . 27982 1 244 . 1 . 1 107 107 ILE CB C 13 38.3862 0.0000 . 1 . . 39412 . . 107 ILE CB . 27982 1 245 . 1 . 1 107 107 ILE N N 15 118.0916 0.0000 . 1 . . 35816 . . 107 ILE N . 27982 1 246 . 1 . 1 108 108 ASN H H 1 8.6820 0.0000 . 1 . . 34086 . . 108 ASN H . 27982 1 247 . 1 . 1 108 108 ASN C C 13 175.6445 0.0000 . 1 . . 53569 . . 108 ASN C . 27982 1 248 . 1 . 1 108 108 ASN CA C 13 55.5222 0.0000 . 1 . . 39500 . . 108 ASN CA . 27982 1 249 . 1 . 1 108 108 ASN N N 15 116.2602 0.0000 . 1 . . 34088 . . 108 ASN N . 27982 1 250 . 1 . 1 109 109 ASP H H 1 8.0585 0.0000 . 1 . . 34029 . . 109 ASP H . 27982 1 251 . 1 . 1 109 109 ASP C C 13 176.2767 0.0000 . 1 . . 54122 . . 109 ASP C . 27982 1 252 . 1 . 1 109 109 ASP CA C 13 55.7884 0.0000 . 1 . . 54124 . . 109 ASP CA . 27982 1 253 . 1 . 1 109 109 ASP CB C 13 41.8797 0.0000 . 1 . . 54128 . . 109 ASP CB . 27982 1 254 . 1 . 1 109 109 ASP N N 15 118.3436 0.0000 . 1 . . 34031 . . 109 ASP N . 27982 1 255 . 1 . 1 110 110 VAL H H 1 7.3360 0.0000 . 1 . . 34044 . . 110 VAL H . 27982 1 256 . 1 . 1 110 110 VAL C C 13 175.3159 0.0000 . 1 . . 54120 . . 110 VAL C . 27982 1 257 . 1 . 1 110 110 VAL CA C 13 62.8972 0.0000 . 1 . . 54106 . . 110 VAL CA . 27982 1 258 . 1 . 1 110 110 VAL CB C 13 30.1351 0.0000 . 1 . . 54104 . . 110 VAL CB . 27982 1 259 . 1 . 1 110 110 VAL N N 15 118.0819 0.0000 . 1 . . 34046 . . 110 VAL N . 27982 1 260 . 1 . 1 111 111 ASN H H 1 6.7950 0.0000 . 1 . . 37686 . . 111 ASN H . 27982 1 261 . 1 . 1 111 111 ASN C C 13 173.9065 0.0000 . 1 . . 53826 . . 111 ASN C . 27982 1 262 . 1 . 1 111 111 ASN CA C 13 52.8825 0.0000 . 1 . . 42337 . . 111 ASN CA . 27982 1 263 . 1 . 1 111 111 ASN CB C 13 35.8432 0.0000 . 1 . . 39653 . . 111 ASN CB . 27982 1 264 . 1 . 1 111 111 ASN N N 15 113.3922 0.0000 . 1 . . 37688 . . 111 ASN N . 27982 1 265 . 1 . 1 112 112 LEU H H 1 7.7751 0.0000 . 1 . . 34020 . . 112 LEU H . 27982 1 266 . 1 . 1 112 112 LEU C C 13 177.0333 0.0000 . 1 . . 53811 . . 112 LEU C . 27982 1 267 . 1 . 1 112 112 LEU CA C 13 51.0712 0.0000 . 1 . . 53793 . . 112 LEU CA . 27982 1 268 . 1 . 1 112 112 LEU CB C 13 42.4539 0.0000 . 1 . . 39368 . . 112 LEU CB . 27982 1 269 . 1 . 1 112 112 LEU N N 15 118.6450 0.0000 . 1 . . 34022 . . 112 LEU N . 27982 1 270 . 1 . 1 114 114 SER C C 13 176.0709 0.0000 . 1 . . 39556 . . 114 SER C . 27982 1 271 . 1 . 1 114 114 SER CA C 13 60.3623 0.0000 . 1 . . 46807 . . 114 SER CA . 27982 1 272 . 1 . 1 114 114 SER CB C 13 62.1519 0.0000 . 1 . . 46793 . . 114 SER CB . 27982 1 273 . 1 . 1 115 115 ILE H H 1 6.9230 0.0000 . 1 . . 35454 . . 115 ILE H . 27982 1 274 . 1 . 1 115 115 ILE C C 13 175.9046 0.0000 . 1 . . 46790 . . 115 ILE C . 27982 1 275 . 1 . 1 115 115 ILE CA C 13 60.3283 0.0000 . 1 . . 39554 . . 115 ILE CA . 27982 1 276 . 1 . 1 115 115 ILE CB C 13 37.9491 0.0000 . 1 . . 39555 . . 115 ILE CB . 27982 1 277 . 1 . 1 115 115 ILE N N 15 114.8376 0.0000 . 1 . . 35456 . . 115 ILE N . 27982 1 278 . 1 . 1 116 116 VAL H H 1 7.2222 0.0000 . 1 . . 33921 . . 116 VAL H . 27982 1 279 . 1 . 1 116 116 VAL C C 13 177.1384 0.0000 . 1 . . 46645 . . 116 VAL C . 27982 1 280 . 1 . 1 116 116 VAL CA C 13 66.9044 0.0000 . 1 . . 46634 . . 116 VAL CA . 27982 1 281 . 1 . 1 116 116 VAL CB C 13 31.2791 0.0000 . 1 . . 46635 . . 116 VAL CB . 27982 1 282 . 1 . 1 116 116 VAL N N 15 120.8693 0.0000 . 1 . . 33923 . . 116 VAL N . 27982 1 283 . 1 . 1 117 117 GLU H H 1 8.7054 0.0000 . 1 . . 35331 . . 117 GLU H . 27982 1 284 . 1 . 1 117 117 GLU C C 13 179.4303 0.0000 . 1 . . 39301 . . 117 GLU C . 27982 1 285 . 1 . 1 117 117 GLU CA C 13 59.7156 0.0000 . 1 . . 39300 . . 117 GLU CA . 27982 1 286 . 1 . 1 117 117 GLU CB C 13 27.7380 0.0000 . 1 . . 39303 . . 117 GLU CB . 27982 1 287 . 1 . 1 117 117 GLU N N 15 119.9649 0.0000 . 1 . . 35333 . . 117 GLU N . 27982 1 288 . 1 . 1 118 118 ALA H H 1 8.1632 0.0000 . 1 . . 35694 . . 118 ALA H . 27982 1 289 . 1 . 1 118 118 ALA C C 13 179.9183 0.0000 . 1 . . 38718 . . 118 ALA C . 27982 1 290 . 1 . 1 118 118 ALA CA C 13 54.4682 0.0000 . 1 . . 38716 . . 118 ALA CA . 27982 1 291 . 1 . 1 118 118 ALA CB C 13 17.9606 0.0000 . 1 . . 38715 . . 118 ALA CB . 27982 1 292 . 1 . 1 118 118 ALA N N 15 123.5190 0.0000 . 1 . . 35696 . . 118 ALA N . 27982 1 293 . 1 . 1 119 119 VAL H H 1 7.7977 0.0000 . 1 . . 34017 . . 119 VAL H . 27982 1 294 . 1 . 1 119 119 VAL C C 13 179.1779 0.0000 . 1 . . 46681 . . 119 VAL C . 27982 1 295 . 1 . 1 119 119 VAL CA C 13 66.4457 0.0000 . 1 . . 46666 . . 119 VAL CA . 27982 1 296 . 1 . 1 119 119 VAL CB C 13 31.0721 0.0000 . 1 . . 39374 . . 119 VAL CB . 27982 1 297 . 1 . 1 119 119 VAL N N 15 118.6383 0.0000 . 1 . . 34019 . . 119 VAL N . 27982 1 298 . 1 . 1 120 120 LYS H H 1 8.7771 0.0000 . 1 . . 35283 . . 120 LYS H . 27982 1 299 . 1 . 1 120 120 LYS C C 13 180.4108 0.0000 . 1 . . 39186 . . 120 LYS C . 27982 1 300 . 1 . 1 120 120 LYS CA C 13 59.5529 0.0000 . 1 . . 39184 . . 120 LYS CA . 27982 1 301 . 1 . 1 120 120 LYS CB C 13 31.8140 0.0000 . 1 . . 39185 . . 120 LYS CB . 27982 1 302 . 1 . 1 120 120 LYS N N 15 120.6719 0.0000 . 1 . . 35285 . . 120 LYS N . 27982 1 303 . 1 . 1 121 121 ALA H H 1 8.2024 0.0000 . 1 . . 55326 . . 121 ALA H . 27982 1 304 . 1 . 1 121 121 ALA CA C 13 54.4576 0.0000 . 1 . . 55342 . . 121 ALA CA . 27982 1 305 . 1 . 1 121 121 ALA CB C 13 17.4364 0.0000 . 1 . . 55330 . . 121 ALA CB . 27982 1 306 . 1 . 1 121 121 ALA N N 15 122.2813 0.0000 . 1 . . 55328 . . 121 ALA N . 27982 1 307 . 1 . 1 122 122 LYS H H 1 7.7362 0.0000 . 1 . . 35457 . . 122 LYS H . 27982 1 308 . 1 . 1 122 122 LYS C C 13 176.3321 0.0000 . 1 . . 39558 . . 122 LYS C . 27982 1 309 . 1 . 1 122 122 LYS CA C 13 55.5630 0.0000 . 1 . . 39557 . . 122 LYS CA . 27982 1 310 . 1 . 1 122 122 LYS CB C 13 32.6630 0.0000 . 1 . . 46986 . . 122 LYS CB . 27982 1 311 . 1 . 1 122 122 LYS N N 15 114.6420 0.0000 . 1 . . 35459 . . 122 LYS N . 27982 1 312 . 1 . 1 123 123 LYS H H 1 7.7894 0.0000 . 1 . . 34131 . . 123 LYS H . 27982 1 313 . 1 . 1 123 123 LYS C C 13 175.8596 0.0000 . 1 . . 39618 . . 123 LYS C . 27982 1 314 . 1 . 1 123 123 LYS CA C 13 57.2271 0.0000 . 1 . . 39617 . . 123 LYS CA . 27982 1 315 . 1 . 1 123 123 LYS CB C 13 28.5082 0.0000 . 1 . . 39616 . . 123 LYS CB . 27982 1 316 . 1 . 1 123 123 LYS N N 15 114.2681 0.0000 . 1 . . 34133 . . 123 LYS N . 27982 1 317 . 1 . 1 124 124 ILE H H 1 6.7882 0.0000 . 1 . . 34143 . . 124 ILE H . 27982 1 318 . 1 . 1 124 124 ILE C C 13 173.9921 0.0000 . 1 . . 39669 . . 124 ILE C . 27982 1 319 . 1 . 1 124 124 ILE CA C 13 61.1311 0.0000 . 1 . . 39670 . . 124 ILE CA . 27982 1 320 . 1 . 1 124 124 ILE CB C 13 37.6257 0.0000 . 1 . . 39668 . . 124 ILE CB . 27982 1 321 . 1 . 1 124 124 ILE N N 15 112.2827 0.0000 . 1 . . 34145 . . 124 ILE N . 27982 1 322 . 1 . 1 125 125 ASP H H 1 8.0996 0.0000 . 1 . . 35703 . . 125 ASP H . 27982 1 323 . 1 . 1 125 125 ASP C C 13 176.5121 0.0000 . 1 . . 46983 . . 125 ASP C . 27982 1 324 . 1 . 1 125 125 ASP CA C 13 51.9726 0.0000 . 1 . . 38767 . . 125 ASP CA . 27982 1 325 . 1 . 1 125 125 ASP CB C 13 41.6066 0.0000 . 1 . . 38766 . . 125 ASP CB . 27982 1 326 . 1 . 1 125 125 ASP N N 15 122.9579 0.0000 . 1 . . 35705 . . 125 ASP N . 27982 1 327 . 1 . 1 126 126 GLY H H 1 9.0543 0.0000 . 1 . . 35520 . . 126 GLY H . 27982 1 328 . 1 . 1 126 126 GLY C C 13 175.3882 0.0000 . 1 . . 42886 . . 126 GLY C . 27982 1 329 . 1 . 1 126 126 GLY CA C 13 47.0631 0.0000 . 1 . . 39717 . . 126 GLY CA . 27982 1 330 . 1 . 1 126 126 GLY N N 15 103.9367 0.0000 . 1 . . 35522 . . 126 GLY N . 27982 1 331 . 1 . 1 127 127 LYS H H 1 8.1432 0.0000 . 1 . . 34053 . . 127 LYS H . 27982 1 332 . 1 . 1 127 127 LYS C C 13 179.9342 0.0000 . 1 . . 54776 . . 127 LYS C . 27982 1 333 . 1 . 1 127 127 LYS CA C 13 59.2393 0.0000 . 1 . . 54778 . . 127 LYS CA . 27982 1 334 . 1 . 1 127 127 LYS N N 15 117.7086 0.0000 . 1 . . 34055 . . 127 LYS N . 27982 1 335 . 1 . 1 128 128 ILE H H 1 8.5461 0.0000 . 1 . . 33975 . . 128 ILE H . 27982 1 336 . 1 . 1 128 128 ILE C C 13 177.6671 0.0000 . 1 . . 39288 . . 128 ILE C . 27982 1 337 . 1 . 1 128 128 ILE CA C 13 57.4554 0.0000 . 1 . . 39287 . . 128 ILE CA . 27982 1 338 . 1 . 1 128 128 ILE CB C 13 39.1597 0.0000 . 1 . . 39286 . . 128 ILE CB . 27982 1 339 . 1 . 1 128 128 ILE N N 15 119.9384 0.0000 . 1 . . 33977 . . 128 ILE N . 27982 1 340 . 1 . 1 129 129 LEU H H 1 7.3600 0.0000 . 1 . . 33768 . . 129 LEU H . 27982 1 341 . 1 . 1 129 129 LEU C C 13 175.7901 0.0000 . 1 . . 38748 . . 129 LEU C . 27982 1 342 . 1 . 1 129 129 LEU CA C 13 59.4968 0.0000 . 1 . . 38747 . . 129 LEU CA . 27982 1 343 . 1 . 1 129 129 LEU CB C 13 38.8150 0.0000 . 1 . . 38746 . . 129 LEU CB . 27982 1 344 . 1 . 1 129 129 LEU N N 15 122.8622 0.0000 . 1 . . 33770 . . 129 LEU N . 27982 1 345 . 1 . 1 130 130 PRO C C 13 177.2475 0.0000 . 1 . . 42461 . . 130 PRO C . 27982 1 346 . 1 . 1 130 130 PRO CA C 13 65.6325 0.0000 . 1 . . 42466 . . 130 PRO CA . 27982 1 347 . 1 . 1 130 130 PRO CB C 13 30.7149 0.0000 . 1 . . 42464 . . 130 PRO CB . 27982 1 348 . 1 . 1 131 131 ARG H H 1 7.2870 0.0000 . 1 . . 37689 . . 131 ARG H . 27982 1 349 . 1 . 1 131 131 ARG C C 13 179.2977 0.0000 . 1 . . 54411 . . 131 ARG C . 27982 1 350 . 1 . 1 131 131 ARG CA C 13 58.4925 0.0000 . 1 . . 42462 . . 131 ARG CA . 27982 1 351 . 1 . 1 131 131 ARG CB C 13 28.4247 0.0000 . 1 . . 42465 . . 131 ARG CB . 27982 1 352 . 1 . 1 131 131 ARG N N 15 112.6476 0.0000 . 1 . . 37691 . . 131 ARG N . 27982 1 353 . 1 . 1 132 132 PHE H H 1 7.5084 0.0000 . 1 . . 35412 . . 132 PHE H . 27982 1 354 . 1 . 1 132 132 PHE C C 13 178.0291 0.0000 . 1 . . 54394 . . 132 PHE C . 27982 1 355 . 1 . 1 132 132 PHE CA C 13 57.1827 0.0000 . 1 . . 39462 . . 132 PHE CA . 27982 1 356 . 1 . 1 132 132 PHE CB C 13 37.1523 0.0000 . 1 . . 49054 . . 132 PHE CB . 27982 1 357 . 1 . 1 132 132 PHE N N 15 117.0844 0.0000 . 1 . . 35414 . . 132 PHE N . 27982 1 358 . 1 . 1 133 133 ALA H H 1 7.4268 0.0000 . 1 . . 34026 . . 133 ALA H . 27982 1 359 . 1 . 1 133 133 ALA C C 13 175.9232 0.0000 . 1 . . 39384 . . 133 ALA C . 27982 1 360 . 1 . 1 133 133 ALA CA C 13 52.4734 0.0000 . 1 . . 39382 . . 133 ALA CA . 27982 1 361 . 1 . 1 133 133 ALA CB C 13 19.3641 0.0000 . 1 . . 39381 . . 133 ALA CB . 27982 1 362 . 1 . 1 133 133 ALA N N 15 118.5669 0.0000 . 1 . . 34028 . . 133 ALA N . 27982 1 363 . 1 . 1 134 134 SER H H 1 7.1586 0.0000 . 1 . . 49441 . . 134 SER H . 27982 1 364 . 1 . 1 134 134 SER CA C 13 55.2456 0.0000 . 1 . . 49467 . . 134 SER CA . 27982 1 365 . 1 . 1 134 134 SER CB C 13 63.2279 0.0000 . 1 . . 54456 . . 134 SER CB . 27982 1 366 . 1 . 1 134 134 SER N N 15 113.5112 0.0000 . 1 . . 49443 . . 134 SER N . 27982 1 367 . 1 . 1 135 135 PRO C C 13 176.8695 0.0000 . 1 . . 39473 . . 135 PRO C . 27982 1 368 . 1 . 1 135 135 PRO CA C 13 63.7061 0.0000 . 1 . . 52230 . . 135 PRO CA . 27982 1 369 . 1 . 1 135 135 PRO CB C 13 27.9839 0.0000 . 1 . . 52248 . . 135 PRO CB . 27982 1 370 . 1 . 1 136 136 ASN H H 1 8.2221 0.0000 . 1 . . 35400 . . 136 ASN H . 27982 1 371 . 1 . 1 136 136 ASN C C 13 174.9696 0.0000 . 1 . . 53444 . . 136 ASN C . 27982 1 372 . 1 . 1 136 136 ASN N N 15 117.3561 0.0000 . 1 . . 35402 . . 136 ASN N . 27982 1 373 . 1 . 1 137 137 SER H H 1 7.5721 0.0000 . 1 . . 55642 . . 137 SER H . 27982 1 374 . 1 . 1 137 137 SER CA C 13 57.5280 0.0000 . 1 . . 55688 . . 137 SER CA . 27982 1 375 . 1 . 1 137 137 SER N N 15 115.8593 0.0000 . 1 . . 55644 . . 137 SER N . 27982 1 376 . 1 . 1 138 138 ASP C C 13 176.8503 0.0000 . 1 . . 38777 . . 138 ASP C . 27982 1 377 . 1 . 1 138 138 ASP CA C 13 54.4980 0.0000 . 1 . . 55617 . . 138 ASP CA . 27982 1 378 . 1 . 1 139 139 PHE H H 1 8.4929 0.0000 . 1 . . 35079 . . 139 PHE H . 27982 1 379 . 1 . 1 139 139 PHE C C 13 177.9275 0.0000 . 1 . . 55380 . . 139 PHE C . 27982 1 380 . 1 . 1 139 139 PHE CA C 13 62.3752 0.0000 . 1 . . 55382 . . 139 PHE CA . 27982 1 381 . 1 . 1 139 139 PHE CB C 13 39.2587 0.0000 . 1 . . 55384 . . 139 PHE CB . 27982 1 382 . 1 . 1 139 139 PHE N N 15 122.5655 0.0000 . 1 . . 35081 . . 139 PHE N . 27982 1 383 . 1 . 1 140 140 LEU H H 1 8.8239 0.0000 . 1 . . 34083 . . 140 LEU H . 27982 1 384 . 1 . 1 140 140 LEU C C 13 177.5207 0.0000 . 1 . . 47920 . . 140 LEU C . 27982 1 385 . 1 . 1 140 140 LEU CA C 13 57.7076 0.0000 . 1 . . 39494 . . 140 LEU CA . 27982 1 386 . 1 . 1 140 140 LEU CB C 13 40.7117 0.0000 . 1 . . 39493 . . 140 LEU CB . 27982 1 387 . 1 . 1 140 140 LEU N N 15 116.2525 0.0000 . 1 . . 34085 . . 140 LEU N . 27982 1 388 . 1 . 1 141 141 ASN H H 1 8.0522 0.0000 . 1 . . 37674 . . 141 ASN H . 27982 1 389 . 1 . 1 141 141 ASN C C 13 176.5509 0.0000 . 1 . . 39633 . . 141 ASN C . 27982 1 390 . 1 . 1 141 141 ASN CA C 13 54.9806 0.0000 . 1 . . 39634 . . 141 ASN CA . 27982 1 391 . 1 . 1 141 141 ASN CB C 13 38.9937 0.0000 . 1 . . 39632 . . 141 ASN CB . 27982 1 392 . 1 . 1 141 141 ASN N N 15 114.1533 0.0000 . 1 . . 37676 . . 141 ASN N . 27982 1 393 . 1 . 1 142 142 LYS H H 1 8.5370 0.0000 . 1 . . 34665 . . 142 LYS H . 27982 1 394 . 1 . 1 142 142 LYS C C 13 178.1327 0.0000 . 1 . . 39474 . . 142 LYS C . 27982 1 395 . 1 . 1 142 142 LYS CA C 13 58.2796 0.0000 . 1 . . 39476 . . 142 LYS CA . 27982 1 396 . 1 . 1 142 142 LYS CB C 13 32.2791 0.0000 . 1 . . 39477 . . 142 LYS CB . 27982 1 397 . 1 . 1 142 142 LYS N N 15 117.2007 0.0000 . 1 . . 34667 . . 142 LYS N . 27982 1 398 . 1 . 1 143 143 GLU H H 1 7.7034 0.0000 . 1 . . 34074 . . 143 GLU H . 27982 1 399 . 1 . 1 143 143 GLU C C 13 178.1206 0.0000 . 1 . . 39481 . . 143 GLU C . 27982 1 400 . 1 . 1 143 143 GLU CA C 13 57.4425 0.0000 . 1 . . 39480 . . 143 GLU CA . 27982 1 401 . 1 . 1 143 143 GLU CB C 13 28.0984 0.0000 . 1 . . 39479 . . 143 GLU CB . 27982 1 402 . 1 . 1 143 143 GLU N N 15 116.7245 0.0000 . 1 . . 34076 . . 143 GLU N . 27982 1 403 . 1 . 1 144 144 LEU H H 1 7.0272 0.0000 . 1 . . 47779 . . 144 LEU H . 27982 1 404 . 1 . 1 144 144 LEU C C 13 177.0066 0.0000 . 1 . . 47858 . . 144 LEU C . 27982 1 405 . 1 . 1 144 144 LEU CA C 13 53.8131 0.0000 . 1 . . 47827 . . 144 LEU CA . 27982 1 406 . 1 . 1 144 144 LEU CB C 13 41.2483 0.0000 . 1 . . 47838 . . 144 LEU CB . 27982 1 407 . 1 . 1 144 144 LEU N N 15 114.1987 0.0000 . 1 . . 47781 . . 144 LEU N . 27982 1 408 . 1 . 1 145 145 GLY H H 1 6.6066 0.0000 . 1 . . 35517 . . 145 GLY H . 27982 1 409 . 1 . 1 145 145 GLY C C 13 174.9365 0.0000 . 1 . . 43228 . . 145 GLY C . 27982 1 410 . 1 . 1 145 145 GLY CA C 13 46.3675 0.0000 . 1 . . 39708 . . 145 GLY CA . 27982 1 411 . 1 . 1 145 145 GLY N N 15 106.6870 0.0000 . 1 . . 35519 . . 145 GLY N . 27982 1 412 . 1 . 1 146 146 ILE H H 1 8.0988 0.0000 . 1 . . 47702 . . 146 ILE H . 27982 1 413 . 1 . 1 146 146 ILE C C 13 175.5760 0.0000 . 1 . . 47715 . . 146 ILE C . 27982 1 414 . 1 . 1 146 146 ILE CA C 13 60.8433 0.0000 . 1 . . 47709 . . 146 ILE CA . 27982 1 415 . 1 . 1 146 146 ILE CB C 13 35.9057 0.0000 . 1 . . 47712 . . 146 ILE CB . 27982 1 416 . 1 . 1 146 146 ILE N N 15 120.0319 0.0000 . 1 . . 47704 . . 146 ILE N . 27982 1 417 . 1 . 1 150 150 VAL C C 13 177.1352 0.0000 . 1 . . 58527 . . 150 VAL C . 27982 1 418 . 1 . 1 150 150 VAL CA C 13 65.7238 0.0000 . 1 . . 58529 . . 150 VAL CA . 27982 1 419 . 1 . 1 150 150 VAL CB C 13 39.4976 0.0000 . 1 . . 56190 . . 150 VAL CB . 27982 1 420 . 1 . 1 151 151 TYR H H 1 7.7046 0.0000 . 1 . . 35370 . . 151 TYR H . 27982 1 421 . 1 . 1 151 151 TYR C C 13 178.6792 0.0000 . 1 . . 56272 . . 151 TYR C . 27982 1 422 . 1 . 1 151 151 TYR CA C 13 57.3367 0.0000 . 1 . . 56270 . . 151 TYR CA . 27982 1 423 . 1 . 1 151 151 TYR N N 15 118.6871 0.0000 . 1 . . 35372 . . 151 TYR N . 27982 1 424 . 1 . 1 152 152 ARG H H 1 9.0573 0.0000 . 1 . . 46879 . . 152 ARG H . 27982 1 425 . 1 . 1 152 152 ARG C C 13 176.4367 0.0000 . 1 . . 56127 . . 152 ARG C . 27982 1 426 . 1 . 1 152 152 ARG CA C 13 59.7487 0.0000 . 1 . . 56125 . . 152 ARG CA . 27982 1 427 . 1 . 1 152 152 ARG CB C 13 29.7323 0.0000 . 1 . . 46967 . . 152 ARG CB . 27982 1 428 . 1 . 1 152 152 ARG N N 15 119.5035 0.0000 . 1 . . 46881 . . 152 ARG N . 27982 1 429 . 1 . 1 153 153 GLN H H 1 8.6071 0.0000 . 1 . . 37560 . . 153 GLN H . 27982 1 430 . 1 . 1 153 153 GLN C C 13 176.1415 0.0000 . 1 . . 54766 . . 153 GLN C . 27982 1 431 . 1 . 1 153 153 GLN CA C 13 60.0547 0.0000 . 1 . . 58583 . . 153 GLN CA . 27982 1 432 . 1 . 1 153 153 GLN CB C 13 28.7608 0.0000 . 1 . . 58585 . . 153 GLN CB . 27982 1 433 . 1 . 1 153 153 GLN N N 15 118.1065 0.0000 . 1 . . 37562 . . 153 GLN N . 27982 1 434 . 1 . 1 154 154 LYS C C 13 178.7114 0.0000 . 1 . . 38871 . . 154 LYS C . 27982 1 435 . 1 . 1 154 154 LYS CA C 13 57.2308 0.0000 . 1 . . 51100 . . 154 LYS CA . 27982 1 436 . 1 . 1 154 154 LYS CB C 13 34.6937 0.0000 . 1 . . 51113 . . 154 LYS CB . 27982 1 437 . 1 . 1 155 155 LEU H H 1 7.8997 0.0000 . 1 . . 37323 . . 155 LEU H . 27982 1 438 . 1 . 1 155 155 LEU C C 13 179.6455 0.0000 . 1 . . 51147 . . 155 LEU C . 27982 1 439 . 1 . 1 155 155 LEU CA C 13 57.2819 0.0000 . 1 . . 38872 . . 155 LEU CA . 27982 1 440 . 1 . 1 155 155 LEU CB C 13 40.2882 0.0000 . 1 . . 51125 . . 155 LEU CB . 27982 1 441 . 1 . 1 155 155 LEU N N 15 122.2087 0.0000 . 1 . . 37325 . . 155 LEU N . 27982 1 442 . 1 . 1 156 156 ARG H H 1 8.9640 0.0000 . 1 . . 51366 . . 156 ARG H . 27982 1 443 . 1 . 1 156 156 ARG C C 13 178.4392 0.0000 . 1 . . 51402 . . 156 ARG C . 27982 1 444 . 1 . 1 156 156 ARG CA C 13 59.8959 0.0000 . 1 . . 51432 . . 156 ARG CA . 27982 1 445 . 1 . 1 156 156 ARG N N 15 125.0989 0.0000 . 1 . . 51368 . . 156 ARG N . 27982 1 446 . 1 . 1 157 157 LEU H H 1 8.4642 0.0000 . 1 . . 34038 . . 157 LEU H . 27982 1 447 . 1 . 1 157 157 LEU CA C 13 57.8095 0.0000 . 1 . . 45423 . . 157 LEU CA . 27982 1 448 . 1 . 1 157 157 LEU CB C 13 40.3888 0.0000 . 1 . . 39418 . . 157 LEU CB . 27982 1 449 . 1 . 1 157 157 LEU N N 15 118.0770 0.0000 . 1 . . 34040 . . 157 LEU N . 27982 1 450 . 1 . 1 159 159 SER C C 13 174.7731 0.0000 . 1 . . 38816 . . 159 SER C . 27982 1 451 . 1 . 1 159 159 SER CA C 13 58.0718 0.0000 . 1 . . 52869 . . 159 SER CA . 27982 1 452 . 1 . 1 159 159 SER CB C 13 63.5649 0.0000 . 1 . . 38810 . . 159 SER CB . 27982 1 453 . 1 . 1 160 160 LEU H H 1 8.1171 0.0000 . 1 . . 35709 . . 160 LEU H . 27982 1 454 . 1 . 1 160 160 LEU C C 13 176.0252 0.0000 . 1 . . 38814 . . 160 LEU C . 27982 1 455 . 1 . 1 160 160 LEU CA C 13 60.9210 0.0000 . 1 . . 38813 . . 160 LEU CA . 27982 1 456 . 1 . 1 160 160 LEU CB C 13 37.9310 0.0000 . 1 . . 38812 . . 160 LEU CB . 27982 1 457 . 1 . 1 160 160 LEU N N 15 122.7682 0.0000 . 1 . . 35711 . . 160 LEU N . 27982 1 458 . 1 . 1 161 161 ASP H H 1 8.3658 0.0000 . 1 . . 35682 . . 161 ASP H . 27982 1 459 . 1 . 1 161 161 ASP C C 13 176.3402 0.0000 . 1 . . 57050 . . 161 ASP C . 27982 1 460 . 1 . 1 161 161 ASP CA C 13 53.8919 0.0000 . 1 . . 57054 . . 161 ASP CA . 27982 1 461 . 1 . 1 161 161 ASP CB C 13 40.4920 0.0000 . 1 . . 57058 . . 161 ASP CB . 27982 1 462 . 1 . 1 161 161 ASP N N 15 124.4843 0.0000 . 1 . . 35684 . . 161 ASP N . 27982 1 463 . 1 . 1 162 162 VAL H H 1 7.9517 0.0000 . 1 . . 35769 . . 162 VAL H . 27982 1 464 . 1 . 1 162 162 VAL C C 13 176.2120 0.0000 . 1 . . 39122 . . 162 VAL C . 27982 1 465 . 1 . 1 162 162 VAL CA C 13 61.1941 0.0000 . 1 . . 39126 . . 162 VAL CA . 27982 1 466 . 1 . 1 162 162 VAL CB C 13 37.6611 0.0000 . 1 . . 39123 . . 162 VAL CB . 27982 1 467 . 1 . 1 162 162 VAL N N 15 120.9929 0.0000 . 1 . . 35771 . . 162 VAL N . 27982 1 468 . 1 . 1 163 163 VAL H H 1 8.3430 0.0000 . 1 . . 57618 . . 163 VAL H . 27982 1 469 . 1 . 1 163 163 VAL C C 13 175.3056 0.0000 . 1 . . 57702 . . 163 VAL C . 27982 1 470 . 1 . 1 163 163 VAL CA C 13 55.9300 0.0000 . 1 . . 57720 . . 163 VAL CA . 27982 1 471 . 1 . 1 163 163 VAL CB C 13 29.5788 0.0000 . 1 . . 57669 . . 163 VAL CB . 27982 1 472 . 1 . 1 163 163 VAL N N 15 123.1274 0.0000 . 1 . . 57620 . . 163 VAL N . 27982 1 473 . 1 . 1 165 165 PHE C C 13 176.9779 0.0000 . 1 . . 49890 . . 165 PHE C . 27982 1 474 . 1 . 1 165 165 PHE CA C 13 57.6616 0.0000 . 1 . . 49917 . . 165 PHE CA . 27982 1 475 . 1 . 1 166 166 GLY H H 1 7.7390 0.0000 . 1 . . 49889 . . 166 GLY H . 27982 1 476 . 1 . 1 166 166 GLY CA C 13 43.8862 0.0000 . 1 . . 49939 . . 166 GLY CA . 27982 1 477 . 1 . 1 166 166 GLY N N 15 110.3347 0.0000 . 1 . . 49891 . . 166 GLY N . 27982 1 478 . 1 . 1 167 167 TYR H H 1 8.9270 0.0000 . 1 . . 33873 . . 167 TYR H . 27982 1 479 . 1 . 1 167 167 TYR C C 13 175.3105 0.0000 . 1 . . 39052 . . 167 TYR C . 27982 1 480 . 1 . 1 167 167 TYR CA C 13 58.2810 0.0000 . 1 . . 39050 . . 167 TYR CA . 27982 1 481 . 1 . 1 167 167 TYR CB C 13 39.1817 0.0000 . 1 . . 39049 . . 167 TYR CB . 27982 1 482 . 1 . 1 167 167 TYR N N 15 121.3676 0.0000 . 1 . . 33875 . . 167 TYR N . 27982 1 483 . 1 . 1 168 168 LYS H H 1 8.0106 0.0000 . 1 . . 35646 . . 168 LYS H . 27982 1 484 . 1 . 1 168 168 LYS C C 13 174.2155 0.0000 . 1 . . 49614 . . 168 LYS C . 27982 1 485 . 1 . 1 168 168 LYS CA C 13 54.7148 0.0000 . 1 . . 49651 . . 168 LYS CA . 27982 1 486 . 1 . 1 168 168 LYS N N 15 130.0916 0.0000 . 1 . . 35648 . . 168 LYS N . 27982 1 487 . 1 . 1 169 169 ASP H H 1 8.0390 0.0000 . 1 . . 49613 . . 169 ASP H . 27982 1 488 . 1 . 1 169 169 ASP C C 13 176.3839 0.0000 . 1 . . 49715 . . 169 ASP C . 27982 1 489 . 1 . 1 169 169 ASP CA C 13 53.5420 0.0000 . 1 . . 49677 . . 169 ASP CA . 27982 1 490 . 1 . 1 169 169 ASP CB C 13 40.7786 0.0000 . 1 . . 49703 . . 169 ASP CB . 27982 1 491 . 1 . 1 169 169 ASP N N 15 122.9891 0.0000 . 1 . . 49615 . . 169 ASP N . 27982 1 492 . 1 . 1 170 170 ASN H H 1 8.5606 0.0000 . 1 . . 35742 . . 170 ASN H . 27982 1 493 . 1 . 1 170 170 ASN C C 13 175.5894 0.0000 . 1 . . 38984 . . 170 ASN C . 27982 1 494 . 1 . 1 170 170 ASN CA C 13 53.2606 0.0000 . 1 . . 38985 . . 170 ASN CA . 27982 1 495 . 1 . 1 170 170 ASN CB C 13 38.2973 0.0000 . 1 . . 38987 . . 170 ASN CB . 27982 1 496 . 1 . 1 170 170 ASN N N 15 121.5163 0.0000 . 1 . . 35744 . . 170 ASN N . 27982 1 497 . 1 . 1 171 171 ASN H H 1 8.5647 0.0000 . 1 . . 35358 . . 171 ASN H . 27982 1 498 . 1 . 1 171 171 ASN C C 13 175.1885 0.0000 . 1 . . 49727 . . 171 ASN C . 27982 1 499 . 1 . 1 171 171 ASN CA C 13 53.4894 0.0000 . 1 . . 39349 . . 171 ASN CA . 27982 1 500 . 1 . 1 171 171 ASN CB C 13 38.2182 0.0000 . 1 . . 39351 . . 171 ASN CB . 27982 1 501 . 1 . 1 171 171 ASN N N 15 119.3004 0.0000 . 1 . . 35360 . . 171 ASN N . 27982 1 502 . 1 . 1 172 172 ASN H H 1 8.3300 0.0000 . 1 . . 35361 . . 172 ASN H . 27982 1 503 . 1 . 1 172 172 ASN C C 13 175.1633 0.0000 . 1 . . 39355 . . 172 ASN C . 27982 1 504 . 1 . 1 172 172 ASN CA C 13 53.0792 0.0000 . 1 . . 39353 . . 172 ASN CA . 27982 1 505 . 1 . 1 172 172 ASN CB C 13 38.2558 0.0000 . 1 . . 39354 . . 172 ASN CB . 27982 1 506 . 1 . 1 172 172 ASN N N 15 119.1970 0.0000 . 1 . . 35363 . . 172 ASN N . 27982 1 507 . 1 . 1 173 173 ARG H H 1 8.2084 0.0000 . 1 . . 49770 . . 173 ARG H . 27982 1 508 . 1 . 1 173 173 ARG C C 13 176.6893 0.0000 . 1 . . 39506 . . 173 ARG C . 27982 1 509 . 1 . 1 173 173 ARG CA C 13 55.8229 0.0000 . 1 . . 39507 . . 173 ARG CA . 27982 1 510 . 1 . 1 173 173 ARG CB C 13 29.8228 0.0000 . 1 . . 39502 . . 173 ARG CB . 27982 1 511 . 1 . 1 173 173 ARG N N 15 121.5037 0.0000 . 1 . . 49772 . . 173 ARG N . 27982 1 512 . 1 . 1 174 174 THR H H 1 8.2315 0.0000 . 1 . . 35823 . . 174 THR H . 27982 1 513 . 1 . 1 174 174 THR C C 13 174.3960 0.0000 . 1 . . 39503 . . 174 THR C . 27982 1 514 . 1 . 1 174 174 THR CA C 13 61.6574 0.0000 . 1 . . 39505 . . 174 THR CA . 27982 1 515 . 1 . 1 174 174 THR CB C 13 69.1841 0.0000 . 1 . . 39504 . . 174 THR CB . 27982 1 516 . 1 . 1 174 174 THR N N 15 116.2355 0.0000 . 1 . . 35825 . . 174 THR N . 27982 1 517 . 1 . 1 175 175 LYS H H 1 8.3335 0.0000 . 1 . . 35679 . . 175 LYS H . 27982 1 518 . 1 . 1 175 175 LYS C C 13 175.3905 0.0000 . 1 . . 38651 . . 175 LYS C . 27982 1 519 . 1 . 1 175 175 LYS CA C 13 55.7453 0.0000 . 1 . . 38656 . . 175 LYS CA . 27982 1 520 . 1 . 1 175 175 LYS CB C 13 32.1988 0.0000 . 1 . . 38653 . . 175 LYS CB . 27982 1 521 . 1 . 1 175 175 LYS N N 15 124.6033 0.0000 . 1 . . 35681 . . 175 LYS N . 27982 1 522 . 1 . 1 176 176 ASP H H 1 7.9705 0.0000 . 1 . . 35658 . . 176 ASP H . 27982 1 523 . 1 . 1 176 176 ASP C C 13 180.9598 0.0000 . 1 . . 38554 . . 176 ASP C . 27982 1 524 . 1 . 1 176 176 ASP CA C 13 55.6462 0.0000 . 1 . . 38551 . . 176 ASP CA . 27982 1 525 . 1 . 1 176 176 ASP CB C 13 41.5503 0.0000 . 1 . . 38550 . . 176 ASP CB . 27982 1 526 . 1 . 1 176 176 ASP N N 15 127.7293 0.0000 . 1 . . 35660 . . 176 ASP N . 27982 1 stop_ save_