data_6061 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6061 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal 69 Amino Acid Residues of the ColE9 T1-61-DNase Fusion Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-01-06 _Entry.Accession_date 2004-01-07 _Entry.Last_release_date 2004-10-29 _Entry.Original_release_date 2004-10-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Kaeko Tozawa . . . 6061 2 Colin Macdonald . J. . 6061 3 Emily Collins . S. . 6061 4 Christopher Penfold . N. . 6061 5 Richard James . . . 6061 6 Colin Kleanthous . . . 6061 7 Nigel Clayden . J. . 6061 8 Geoffrey Moore . R. . 6061 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6061 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 268 6061 '13C chemical shifts' 169 6061 '15N chemical shifts' 60 6061 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 . . 2004-10-29 2004-01-06 original author . 6061 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6061 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15452437 _Citation.Full_citation . _Citation.Title ; Characterisation of a mobile protein-binding epitope in the translocation domain of colicin E9 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 81 _Citation.Page_last 96 _Citation.Year 2004 _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.Entry_ID _Citation_author.Citation_ID 1 Colin Macdonald . J. . 6061 1 2 Kaeko Tozawa . . . 6061 1 3 Emily Collins . S. . 6061 1 4 Christopher Penfold . N. . 6061 1 5 Richard James . . . 6061 1 6 Colin Kleanthous . . . 6061 1 7 Nigel Clayden . J. . 6061 1 8 Geoffrey Moore . R. . 6061 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'colicin E9' 6061 1 TolB 6061 1 translocation 6061 1 '15N relaxation' 6061 1 'backbone dynamics' 6061 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_T1-61-DNase_fusion_protein _Assembly.Sf_category assembly _Assembly.Sf_framecode system_T1-61-DNase_fusion_protein _Assembly.Entry_ID 6061 _Assembly.ID 1 _Assembly.Name 'T1-61-DNase fusion protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6061 1 stop_ 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 'T1-61-DNase fusion protein' 1 $T1-61-DNase_fusion_protein . . . native . . . . . 6061 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 . PDB 1EMV . . . . . ; The peptide region studied here is the N-terminal 61 residues of the translocation domain of the colicin E9 which has been connected to the E9 DNase in the above database by 8-residue linker. ; 6061 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'T1-61-DNase fusion protein' system 6061 1 'T1-61-DNase fusion protein' abbreviation 6061 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binding to TolB protein' 6061 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_T1-61-DNase_fusion_protein _Entity.Sf_category entity _Entity.Sf_framecode T1-61-DNase_fusion_protein _Entity.Entry_ID 6061 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'T1-61-E9DNase fusion protein' _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 ; MSGGDGRGHNTGAHSTSGNI NGGPTGIGVSGGASDGSGWS SENNPWGGGSGSGIHWGGGS GLVPRGSAMESKRNKPGKAT GKGKPVGDKWLDDAGKDSGA PIPDRIADKLRDKEFKSFDD FRKAVWEEVSKDPELSKNLN PSNKSSVSKGYSPFTPKNQQ VGGRKVYELHHDKPISQGGE VYDMDNIRVTTPKRHIDIHR GK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 202 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21292 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Residues 1-61 are the N-terminal sequence of the full length of colicin E9. Residues 62-69 are linker sequence including the thrombin cleavage site. Residues 70-202 are corresponding to the DNase domain of the colicin E9. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 no BMRB 4293 . E9_DNase . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 2 no PDB 1BXI . "Crystal Structure Of The Escherichia Coli Colicin E9 Dnase Domain With Its Cognate Immunity Protein Im9" . . . . . 65.84 134 99.25 99.25 3.56e-88 . . . . 6061 1 3 no PDB 1EMV . "Crystal Structure Of Colicin E9 Dnase Domain With Its Cognate Immunity Protein Im9 (1.7 Angstroms)" . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 4 no PDB 1FR2 . "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9(E41a)" . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 5 no PDB 1FSJ . "Crystal Structure Of The E9 Dnase Domain" . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 6 no PDB 1V13 . "Crystal Structure Of The Mutant His103ala Of The Colicin E9 Dnase Domain In Complex With Zn+2 (2.0 Angstroms)" . . . . . 66.34 134 99.25 99.25 2.87e-89 . . . . 6061 1 7 no PDB 1V14 . "Crystal Structure Of The Colicin E9, Mutant His103ala, In Complex With Mg+2 And Dsdna (Resolution 2.9a)" . . . . . 66.34 134 99.25 99.25 2.87e-89 . . . . 6061 1 8 no PDB 1V15 . "Crystal Structure Of The Colicin E9, Mutant His103ala, In Complex With Zn+2 And Dsdna (Resolution 2.4a)" . . . . . 66.34 134 99.25 99.25 2.87e-89 . . . . 6061 1 9 no PDB 2GYK . "Crystal Structure Of The Complex Of The Colicin E9 Dnase Domain With A Mutant Immunity Protein, Imme9 (D51a)" . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 10 no PDB 2GZE . "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9 (Y55a)" . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 11 no PDB 2GZF . "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9 (Y54f)" . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 12 no PDB 2GZG . "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9 (Y55f)" . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 13 no PDB 2GZI . "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9 (V34a)" . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 14 no PDB 2GZJ . "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9 (D51a)" . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 15 no PDB 2K5X . "Chemical Shift Structure Of Colicin E9 Dnase Domain With Its Cognate Immunity Protein Im9" . . . . . 66.34 134 100.00 100.00 1.92e-90 . . . . 6061 1 16 no PDB 2VLN . "N75a Mutant Of E9 Dnase Domain In Complex With Im9" . . . . . 66.34 134 99.25 99.25 1.98e-89 . . . . 6061 1 17 no PDB 2VLO . "K97a Mutant Of E9 Dnase Domain In Complex With Im9" . . . . . 66.34 134 99.25 99.25 1.01e-89 . . . . 6061 1 18 no PDB 2VLP . "R54a Mutant Of E9 Dnase Domain In Complex With Im9" . . . . . 66.34 134 99.25 99.25 1.98e-89 . . . . 6061 1 19 no PDB 2VLQ . "F86a Mutant Of E9 Dnase Domain In Complex With Im9" . . . . . 66.34 134 99.25 99.25 3.41e-89 . . . . 6061 1 20 no PDB 2WPT . "The Crystal Structure Of Im2 In Complex With Colicin E9 Dnase" . . . . . 66.34 134 99.25 99.25 6.87e-90 . . . . 6061 1 21 no EMBL CAA33862 . "colcinin E9 C-terminal fragment [Plasmid ColE9-J]" . . . . . 65.84 205 100.00 100.00 2.20e-90 . . . . 6061 1 22 no PRF 1615299E . "colicin E9" . . . . . 65.84 205 99.25 99.25 7.53e-90 . . . . 6061 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'T1-61-E9DNase fusion protein' common 6061 1 'T1-61-DNase fusion protein' abbreviation 6061 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 . 6061 1 2 . SER . 6061 1 3 . GLY . 6061 1 4 . GLY . 6061 1 5 . ASP . 6061 1 6 . GLY . 6061 1 7 . ARG . 6061 1 8 . GLY . 6061 1 9 . HIS . 6061 1 10 . ASN . 6061 1 11 . THR . 6061 1 12 . GLY . 6061 1 13 . ALA . 6061 1 14 . HIS . 6061 1 15 . SER . 6061 1 16 . THR . 6061 1 17 . SER . 6061 1 18 . GLY . 6061 1 19 . ASN . 6061 1 20 . ILE . 6061 1 21 . ASN . 6061 1 22 . GLY . 6061 1 23 . GLY . 6061 1 24 . PRO . 6061 1 25 . THR . 6061 1 26 . GLY . 6061 1 27 . ILE . 6061 1 28 . GLY . 6061 1 29 . VAL . 6061 1 30 . SER . 6061 1 31 . GLY . 6061 1 32 . GLY . 6061 1 33 . ALA . 6061 1 34 . SER . 6061 1 35 . ASP . 6061 1 36 . GLY . 6061 1 37 . SER . 6061 1 38 . GLY . 6061 1 39 . TRP . 6061 1 40 . SER . 6061 1 41 . SER . 6061 1 42 . GLU . 6061 1 43 . ASN . 6061 1 44 . ASN . 6061 1 45 . PRO . 6061 1 46 . TRP . 6061 1 47 . GLY . 6061 1 48 . GLY . 6061 1 49 . GLY . 6061 1 50 . SER . 6061 1 51 . GLY . 6061 1 52 . SER . 6061 1 53 . GLY . 6061 1 54 . ILE . 6061 1 55 . HIS . 6061 1 56 . TRP . 6061 1 57 . GLY . 6061 1 58 . GLY . 6061 1 59 . GLY . 6061 1 60 . SER . 6061 1 61 . GLY . 6061 1 62 . LEU . 6061 1 63 . VAL . 6061 1 64 . PRO . 6061 1 65 . ARG . 6061 1 66 . GLY . 6061 1 67 . SER . 6061 1 68 . ALA . 6061 1 69 . MET . 6061 1 70 . GLU . 6061 1 71 . SER . 6061 1 72 . LYS . 6061 1 73 . ARG . 6061 1 74 . ASN . 6061 1 75 . LYS . 6061 1 76 . PRO . 6061 1 77 . GLY . 6061 1 78 . LYS . 6061 1 79 . ALA . 6061 1 80 . THR . 6061 1 81 . GLY . 6061 1 82 . LYS . 6061 1 83 . GLY . 6061 1 84 . LYS . 6061 1 85 . PRO . 6061 1 86 . VAL . 6061 1 87 . GLY . 6061 1 88 . ASP . 6061 1 89 . LYS . 6061 1 90 . TRP . 6061 1 91 . LEU . 6061 1 92 . ASP . 6061 1 93 . ASP . 6061 1 94 . ALA . 6061 1 95 . GLY . 6061 1 96 . LYS . 6061 1 97 . ASP . 6061 1 98 . SER . 6061 1 99 . GLY . 6061 1 100 . ALA . 6061 1 101 . PRO . 6061 1 102 . ILE . 6061 1 103 . PRO . 6061 1 104 . ASP . 6061 1 105 . ARG . 6061 1 106 . ILE . 6061 1 107 . ALA . 6061 1 108 . ASP . 6061 1 109 . LYS . 6061 1 110 . LEU . 6061 1 111 . ARG . 6061 1 112 . ASP . 6061 1 113 . LYS . 6061 1 114 . GLU . 6061 1 115 . PHE . 6061 1 116 . LYS . 6061 1 117 . SER . 6061 1 118 . PHE . 6061 1 119 . ASP . 6061 1 120 . ASP . 6061 1 121 . PHE . 6061 1 122 . ARG . 6061 1 123 . LYS . 6061 1 124 . ALA . 6061 1 125 . VAL . 6061 1 126 . TRP . 6061 1 127 . GLU . 6061 1 128 . GLU . 6061 1 129 . VAL . 6061 1 130 . SER . 6061 1 131 . LYS . 6061 1 132 . ASP . 6061 1 133 . PRO . 6061 1 134 . GLU . 6061 1 135 . LEU . 6061 1 136 . SER . 6061 1 137 . LYS . 6061 1 138 . ASN . 6061 1 139 . LEU . 6061 1 140 . ASN . 6061 1 141 . PRO . 6061 1 142 . SER . 6061 1 143 . ASN . 6061 1 144 . LYS . 6061 1 145 . SER . 6061 1 146 . SER . 6061 1 147 . VAL . 6061 1 148 . SER . 6061 1 149 . LYS . 6061 1 150 . GLY . 6061 1 151 . TYR . 6061 1 152 . SER . 6061 1 153 . PRO . 6061 1 154 . PHE . 6061 1 155 . THR . 6061 1 156 . PRO . 6061 1 157 . LYS . 6061 1 158 . ASN . 6061 1 159 . GLN . 6061 1 160 . GLN . 6061 1 161 . VAL . 6061 1 162 . GLY . 6061 1 163 . GLY . 6061 1 164 . ARG . 6061 1 165 . LYS . 6061 1 166 . VAL . 6061 1 167 . TYR . 6061 1 168 . GLU . 6061 1 169 . LEU . 6061 1 170 . HIS . 6061 1 171 . HIS . 6061 1 172 . ASP . 6061 1 173 . LYS . 6061 1 174 . PRO . 6061 1 175 . ILE . 6061 1 176 . SER . 6061 1 177 . GLN . 6061 1 178 . GLY . 6061 1 179 . GLY . 6061 1 180 . GLU . 6061 1 181 . VAL . 6061 1 182 . TYR . 6061 1 183 . ASP . 6061 1 184 . MET . 6061 1 185 . ASP . 6061 1 186 . ASN . 6061 1 187 . ILE . 6061 1 188 . ARG . 6061 1 189 . VAL . 6061 1 190 . THR . 6061 1 191 . THR . 6061 1 192 . PRO . 6061 1 193 . LYS . 6061 1 194 . ARG . 6061 1 195 . HIS . 6061 1 196 . ILE . 6061 1 197 . ASP . 6061 1 198 . ILE . 6061 1 199 . HIS . 6061 1 200 . ARG . 6061 1 201 . GLY . 6061 1 202 . LYS . 6061 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 6061 1 . SER 2 2 6061 1 . GLY 3 3 6061 1 . GLY 4 4 6061 1 . ASP 5 5 6061 1 . GLY 6 6 6061 1 . ARG 7 7 6061 1 . GLY 8 8 6061 1 . HIS 9 9 6061 1 . ASN 10 10 6061 1 . THR 11 11 6061 1 . GLY 12 12 6061 1 . ALA 13 13 6061 1 . HIS 14 14 6061 1 . SER 15 15 6061 1 . THR 16 16 6061 1 . SER 17 17 6061 1 . GLY 18 18 6061 1 . ASN 19 19 6061 1 . ILE 20 20 6061 1 . ASN 21 21 6061 1 . GLY 22 22 6061 1 . GLY 23 23 6061 1 . PRO 24 24 6061 1 . THR 25 25 6061 1 . GLY 26 26 6061 1 . ILE 27 27 6061 1 . GLY 28 28 6061 1 . VAL 29 29 6061 1 . SER 30 30 6061 1 . GLY 31 31 6061 1 . GLY 32 32 6061 1 . ALA 33 33 6061 1 . SER 34 34 6061 1 . ASP 35 35 6061 1 . GLY 36 36 6061 1 . SER 37 37 6061 1 . GLY 38 38 6061 1 . TRP 39 39 6061 1 . SER 40 40 6061 1 . SER 41 41 6061 1 . GLU 42 42 6061 1 . ASN 43 43 6061 1 . ASN 44 44 6061 1 . PRO 45 45 6061 1 . TRP 46 46 6061 1 . GLY 47 47 6061 1 . GLY 48 48 6061 1 . GLY 49 49 6061 1 . SER 50 50 6061 1 . GLY 51 51 6061 1 . SER 52 52 6061 1 . GLY 53 53 6061 1 . ILE 54 54 6061 1 . HIS 55 55 6061 1 . TRP 56 56 6061 1 . GLY 57 57 6061 1 . GLY 58 58 6061 1 . GLY 59 59 6061 1 . SER 60 60 6061 1 . GLY 61 61 6061 1 . LEU 62 62 6061 1 . VAL 63 63 6061 1 . PRO 64 64 6061 1 . ARG 65 65 6061 1 . GLY 66 66 6061 1 . SER 67 67 6061 1 . ALA 68 68 6061 1 . MET 69 69 6061 1 . GLU 70 70 6061 1 . SER 71 71 6061 1 . LYS 72 72 6061 1 . ARG 73 73 6061 1 . ASN 74 74 6061 1 . LYS 75 75 6061 1 . PRO 76 76 6061 1 . GLY 77 77 6061 1 . LYS 78 78 6061 1 . ALA 79 79 6061 1 . THR 80 80 6061 1 . GLY 81 81 6061 1 . LYS 82 82 6061 1 . GLY 83 83 6061 1 . LYS 84 84 6061 1 . PRO 85 85 6061 1 . VAL 86 86 6061 1 . GLY 87 87 6061 1 . ASP 88 88 6061 1 . LYS 89 89 6061 1 . TRP 90 90 6061 1 . LEU 91 91 6061 1 . ASP 92 92 6061 1 . ASP 93 93 6061 1 . ALA 94 94 6061 1 . GLY 95 95 6061 1 . LYS 96 96 6061 1 . ASP 97 97 6061 1 . SER 98 98 6061 1 . GLY 99 99 6061 1 . ALA 100 100 6061 1 . PRO 101 101 6061 1 . ILE 102 102 6061 1 . PRO 103 103 6061 1 . ASP 104 104 6061 1 . ARG 105 105 6061 1 . ILE 106 106 6061 1 . ALA 107 107 6061 1 . ASP 108 108 6061 1 . LYS 109 109 6061 1 . LEU 110 110 6061 1 . ARG 111 111 6061 1 . ASP 112 112 6061 1 . LYS 113 113 6061 1 . GLU 114 114 6061 1 . PHE 115 115 6061 1 . LYS 116 116 6061 1 . SER 117 117 6061 1 . PHE 118 118 6061 1 . ASP 119 119 6061 1 . ASP 120 120 6061 1 . PHE 121 121 6061 1 . ARG 122 122 6061 1 . LYS 123 123 6061 1 . ALA 124 124 6061 1 . VAL 125 125 6061 1 . TRP 126 126 6061 1 . GLU 127 127 6061 1 . GLU 128 128 6061 1 . VAL 129 129 6061 1 . SER 130 130 6061 1 . LYS 131 131 6061 1 . ASP 132 132 6061 1 . PRO 133 133 6061 1 . GLU 134 134 6061 1 . LEU 135 135 6061 1 . SER 136 136 6061 1 . LYS 137 137 6061 1 . ASN 138 138 6061 1 . LEU 139 139 6061 1 . ASN 140 140 6061 1 . PRO 141 141 6061 1 . SER 142 142 6061 1 . ASN 143 143 6061 1 . LYS 144 144 6061 1 . SER 145 145 6061 1 . SER 146 146 6061 1 . VAL 147 147 6061 1 . SER 148 148 6061 1 . LYS 149 149 6061 1 . GLY 150 150 6061 1 . TYR 151 151 6061 1 . SER 152 152 6061 1 . PRO 153 153 6061 1 . PHE 154 154 6061 1 . THR 155 155 6061 1 . PRO 156 156 6061 1 . LYS 157 157 6061 1 . ASN 158 158 6061 1 . GLN 159 159 6061 1 . GLN 160 160 6061 1 . VAL 161 161 6061 1 . GLY 162 162 6061 1 . GLY 163 163 6061 1 . ARG 164 164 6061 1 . LYS 165 165 6061 1 . VAL 166 166 6061 1 . TYR 167 167 6061 1 . GLU 168 168 6061 1 . LEU 169 169 6061 1 . HIS 170 170 6061 1 . HIS 171 171 6061 1 . ASP 172 172 6061 1 . LYS 173 173 6061 1 . PRO 174 174 6061 1 . ILE 175 175 6061 1 . SER 176 176 6061 1 . GLN 177 177 6061 1 . GLY 178 178 6061 1 . GLY 179 179 6061 1 . GLU 180 180 6061 1 . VAL 181 181 6061 1 . TYR 182 182 6061 1 . ASP 183 183 6061 1 . MET 184 184 6061 1 . ASP 185 185 6061 1 . ASN 186 186 6061 1 . ILE 187 187 6061 1 . ARG 188 188 6061 1 . VAL 189 189 6061 1 . THR 190 190 6061 1 . THR 191 191 6061 1 . PRO 192 192 6061 1 . LYS 193 193 6061 1 . ARG 194 194 6061 1 . HIS 195 195 6061 1 . ILE 196 196 6061 1 . ASP 197 197 6061 1 . ILE 198 198 6061 1 . HIS 199 199 6061 1 . ARG 200 200 6061 1 . GLY 201 201 6061 1 . LYS 202 202 6061 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 6061 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $T1-61-DNase_fusion_protein . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6061 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 6061 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $T1-61-DNase_fusion_protein . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli B . . . . . . . . . . . . plasmid . . pNP330 . . . . . . 6061 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-1 _Sample.Sf_category sample _Sample.Sf_framecode sample-1 _Sample.Entry_ID 6061 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'T1-61-E9DNase fusion protein' [U-15N] . . 1 $T1-61-DNase_fusion_protein . . 1.0 . . mM . . . . 6061 1 stop_ save_ save_sample-2 _Sample.Sf_category sample _Sample.Sf_framecode sample-2 _Sample.Entry_ID 6061 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'T1-61-E9DNase fusion protein' '[U-13C; U-15N]' . . 1 $T1-61-DNase_fusion_protein . . 0.8 . . mM . . . . 6061 2 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 6061 _Sample_condition_list.ID 1 _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 pH 6.3 0.2 n/a 6061 1 temperature 288 0.1 K 6061 1 stop_ save_ save_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_2 _Sample_condition_list.Entry_ID 6061 _Sample_condition_list.ID 2 _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 pH 6.05 0.2 n/a 6061 2 temperature 288 0.1 K 6061 2 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6061 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6061 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 499.865 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6061 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 599.162 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6061 _NMR_spectrometer_list.ID 1 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 NMR_spectrometer_1 Varian INOVA . 499.865 . . . 6061 1 2 NMR_spectrometer_2 Varian INOVA . 599.162 . . . 6061 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 6061 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6061 1 2 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6061 1 3 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6061 1 4 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6061 1 5 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6061 1 6 (HCA)CO(CA)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6061 1 7 HCCONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6061 1 8 C(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6061 1 9 HNN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6061 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6061 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6061 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6061 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6061 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6061 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6061 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name (HCA)CO(CA)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6061 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCCONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6061 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name C(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6061 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HNN _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6061 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6061 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6061 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6061 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6061 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample-1 . 6061 1 . . 2 $sample-2 . 6061 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 4 4 GLY HA2 H 1 3.859 0.009 . 2 . . . . . . . . 6061 1 2 . 1 1 4 4 GLY HA3 H 1 3.758 0.009 . 2 . . . . . . . . 6061 1 3 . 1 1 4 4 GLY C C 13 174.124 0.104 . 1 . . . . . . . . 6061 1 4 . 1 1 4 4 GLY CA C 13 45.370 0.226 . 1 . . . . . . . . 6061 1 5 . 1 1 5 5 ASP H H 1 8.161 0.011 . 1 . . . . . . . . 6061 1 6 . 1 1 5 5 ASP HA H 1 4.456 0.009 . 1 . . . . . . . . 6061 1 7 . 1 1 5 5 ASP HB2 H 1 2.644 0.009 . 2 . . . . . . . . 6061 1 8 . 1 1 5 5 ASP HB3 H 1 2.560 0.009 . 2 . . . . . . . . 6061 1 9 . 1 1 5 5 ASP C C 13 176.921 0.104 . 1 . . . . . . . . 6061 1 10 . 1 1 5 5 ASP CA C 13 54.042 0.226 . 1 . . . . . . . . 6061 1 11 . 1 1 5 5 ASP CB C 13 41.066 0.226 . 1 . . . . . . . . 6061 1 12 . 1 1 5 5 ASP N N 15 119.851 0.308 . 1 . . . . . . . . 6061 1 13 . 1 1 6 6 GLY H H 1 8.423 0.011 . 1 . . . . . . . . 6061 1 14 . 1 1 6 6 GLY HA2 H 1 3.834 0.009 . 2 . . . . . . . . 6061 1 15 . 1 1 6 6 GLY HA3 H 1 3.777 0.009 . 2 . . . . . . . . 6061 1 16 . 1 1 6 6 GLY C C 13 176.710 0.104 . 1 . . . . . . . . 6061 1 17 . 1 1 6 6 GLY CA C 13 45.552 0.226 . 1 . . . . . . . . 6061 1 18 . 1 1 6 6 GLY N N 15 109.359 0.308 . 1 . . . . . . . . 6061 1 19 . 1 1 7 7 ARG H H 1 8.139 0.011 . 1 . . . . . . . . 6061 1 20 . 1 1 7 7 ARG HA H 1 4.188 0.009 . 1 . . . . . . . . 6061 1 21 . 1 1 7 7 ARG HB2 H 1 1.729 0.009 . 2 . . . . . . . . 6061 1 22 . 1 1 7 7 ARG HB3 H 1 1.639 0.009 . 2 . . . . . . . . 6061 1 23 . 1 1 7 7 ARG HG2 H 1 1.453 0.009 . 2 . . . . . . . . 6061 1 24 . 1 1 7 7 ARG HD2 H 1 3.037 0.009 . 2 . . . . . . . . 6061 1 25 . 1 1 7 7 ARG C C 13 176.914 0.104 . 1 . . . . . . . . 6061 1 26 . 1 1 7 7 ARG CA C 13 56.292 0.226 . 1 . . . . . . . . 6061 1 27 . 1 1 7 7 ARG CB C 13 30.533 0.226 . 1 . . . . . . . . 6061 1 28 . 1 1 7 7 ARG N N 15 120.155 0.308 . 1 . . . . . . . . 6061 1 29 . 1 1 8 8 GLY H H 1 8.377 0.011 . 1 . . . . . . . . 6061 1 30 . 1 1 8 8 GLY HA2 H 1 3.764 0.009 . 2 . . . . . . . . 6061 1 31 . 1 1 8 8 GLY HA3 H 1 3.695 0.009 . 2 . . . . . . . . 6061 1 32 . 1 1 8 8 GLY C C 13 173.909 0.104 . 1 . . . . . . . . 6061 1 33 . 1 1 8 8 GLY CA C 13 45.21 0.226 . 1 . . . . . . . . 6061 1 34 . 1 1 8 8 GLY N N 15 109.048 0.308 . 1 . . . . . . . . 6061 1 35 . 1 1 9 9 HIS H H 1 8.309 0.011 . 1 . . . . . . . . 6061 1 36 . 1 1 9 9 HIS HA H 1 4.571 0.009 . 1 . . . . . . . . 6061 1 37 . 1 1 9 9 HIS C C 13 174.423 0.104 . 1 . . . . . . . . 6061 1 38 . 1 1 9 9 HIS CA C 13 55.409 0.226 . 1 . . . . . . . . 6061 1 39 . 1 1 9 9 HIS CB C 13 29.517 0.226 . 1 . . . . . . . . 6061 1 40 . 1 1 9 9 HIS N N 15 118.421 0.308 . 1 . . . . . . . . 6061 1 41 . 1 1 10 10 ASN H H 1 8.566 0.011 . 1 . . . . . . . . 6061 1 42 . 1 1 10 10 ASN HA H 1 4.653 0.009 . 1 . . . . . . . . 6061 1 43 . 1 1 10 10 ASN HB2 H 1 3.094 0.009 . 2 . . . . . . . . 6061 1 44 . 1 1 10 10 ASN HB3 H 1 2.97 0.009 . 2 . . . . . . . . 6061 1 45 . 1 1 10 10 ASN C C 13 175.361 0.104 . 1 . . . . . . . . 6061 1 46 . 1 1 10 10 ASN CA C 13 53.352 0.226 . 1 . . . . . . . . 6061 1 47 . 1 1 10 10 ASN CB C 13 38.682 0.226 . 1 . . . . . . . . 6061 1 48 . 1 1 10 10 ASN N N 15 120.348 0.308 . 1 . . . . . . . . 6061 1 49 . 1 1 11 11 THR H H 1 8.181 0.011 . 1 . . . . . . . . 6061 1 50 . 1 1 11 11 THR HA H 1 4.324 0.009 . 1 . . . . . . . . 6061 1 51 . 1 1 11 11 THR HB H 1 4.2 0.009 . 1 . . . . . . . . 6061 1 52 . 1 1 11 11 THR HG21 H 1 1.057 0.009 . 1 . . . . . . . . 6061 1 53 . 1 1 11 11 THR HG22 H 1 1.057 0.009 . 1 . . . . . . . . 6061 1 54 . 1 1 11 11 THR HG23 H 1 1.057 0.009 . 1 . . . . . . . . 6061 1 55 . 1 1 11 11 THR C C 13 175.055 0.104 . 1 . . . . . . . . 6061 1 56 . 1 1 11 11 THR CA C 13 61.94 0.226 . 1 . . . . . . . . 6061 1 57 . 1 1 11 11 THR CB C 13 69.615 0.226 . 1 . . . . . . . . 6061 1 58 . 1 1 11 11 THR N N 15 114.084 0.308 . 1 . . . . . . . . 6061 1 59 . 1 1 12 12 GLY H H 1 8.377 0.011 . 1 . . . . . . . . 6061 1 60 . 1 1 12 12 GLY HA2 H 1 3.821 0.009 . 2 . . . . . . . . 6061 1 61 . 1 1 12 12 GLY HA3 H 1 3.753 0.009 . 2 . . . . . . . . 6061 1 62 . 1 1 12 12 GLY C C 13 173.792 0.104 . 1 . . . . . . . . 6061 1 63 . 1 1 12 12 GLY CA C 13 45.222 0.226 . 1 . . . . . . . . 6061 1 64 . 1 1 12 12 GLY N N 15 110.903 0.308 . 1 . . . . . . . . 6061 1 65 . 1 1 13 13 ALA H H 1 8.072 0.011 . 1 . . . . . . . . 6061 1 66 . 1 1 13 13 ALA HA H 1 4.307 0.009 . 1 . . . . . . . . 6061 1 67 . 1 1 13 13 ALA HB1 H 1 1.164 0.009 . 1 . . . . . . . . 6061 1 68 . 1 1 13 13 ALA HB2 H 1 1.164 0.009 . 1 . . . . . . . . 6061 1 69 . 1 1 13 13 ALA HB3 H 1 1.164 0.009 . 1 . . . . . . . . 6061 1 70 . 1 1 13 13 ALA C C 13 177.544 0.104 . 1 . . . . . . . . 6061 1 71 . 1 1 13 13 ALA CA C 13 52.608 0.226 . 1 . . . . . . . . 6061 1 72 . 1 1 13 13 ALA CB C 13 19.192 0.226 . 1 . . . . . . . . 6061 1 73 . 1 1 13 13 ALA N N 15 123.433 0.308 . 1 . . . . . . . . 6061 1 74 . 1 1 14 14 HIS H H 1 8.404 0.011 . 1 . . . . . . . . 6061 1 75 . 1 1 14 14 HIS HA H 1 4.581 0.009 . 1 . . . . . . . . 6061 1 76 . 1 1 14 14 HIS HB2 H 1 3.121 0.009 . 2 . . . . . . . . 6061 1 77 . 1 1 14 14 HIS HB3 H 1 3.008 0.009 . 2 . . . . . . . . 6061 1 78 . 1 1 14 14 HIS C C 13 174.639 0.104 . 1 . . . . . . . . 6061 1 79 . 1 1 14 14 HIS CA C 13 55.387 0.226 . 1 . . . . . . . . 6061 1 80 . 1 1 14 14 HIS CB C 13 29.423 0.226 . 1 . . . . . . . . 6061 1 81 . 1 1 14 14 HIS N N 15 117.693 0.308 . 1 . . . . . . . . 6061 1 82 . 1 1 15 15 SER H H 1 8.297 0.011 . 1 . . . . . . . . 6061 1 83 . 1 1 15 15 SER HA H 1 4.393 0.009 . 1 . . . . . . . . 6061 1 84 . 1 1 15 15 SER HB2 H 1 3.773 0.009 . 2 . . . . . . . . 6061 1 85 . 1 1 15 15 SER HB3 H 1 3.711 0.009 . 2 . . . . . . . . 6061 1 86 . 1 1 15 15 SER C C 13 174.844 0.104 . 1 . . . . . . . . 6061 1 87 . 1 1 15 15 SER CA C 13 58.328 0.226 . 1 . . . . . . . . 6061 1 88 . 1 1 15 15 SER CB C 13 63.787 0.226 . 1 . . . . . . . . 6061 1 89 . 1 1 15 15 SER N N 15 117.072 0.308 . 1 . . . . . . . . 6061 1 90 . 1 1 16 16 THR H H 1 8.311 0.011 . 1 . . . . . . . . 6061 1 91 . 1 1 16 16 THR HA H 1 4.315 0.009 . 1 . . . . . . . . 6061 1 92 . 1 1 16 16 THR HB H 1 4.243 0.009 . 1 . . . . . . . . 6061 1 93 . 1 1 16 16 THR HG21 H 1 1.082 0.009 . 1 . . . . . . . . 6061 1 94 . 1 1 16 16 THR HG22 H 1 1.082 0.009 . 1 . . . . . . . . 6061 1 95 . 1 1 16 16 THR HG23 H 1 1.082 0.009 . 1 . . . . . . . . 6061 1 96 . 1 1 16 16 THR C C 13 174.637 0.104 . 1 . . . . . . . . 6061 1 97 . 1 1 16 16 THR CA C 13 61.717 0.226 . 1 . . . . . . . . 6061 1 98 . 1 1 16 16 THR CB C 13 69.666 0.226 . 1 . . . . . . . . 6061 1 99 . 1 1 16 16 THR N N 15 115.634 0.308 . 1 . . . . . . . . 6061 1 100 . 1 1 17 17 SER H H 1 8.261 0.011 . 1 . . . . . . . . 6061 1 101 . 1 1 17 17 SER HA H 1 4.331 0.009 . 1 . . . . . . . . 6061 1 102 . 1 1 17 17 SER HB2 H 1 3.732 0.009 . 1 . . . . . . . . 6061 1 103 . 1 1 17 17 SER HB3 H 1 3.732 0.009 . 1 . . . . . . . . 6061 1 104 . 1 1 17 17 SER C C 13 174.845 0.104 . 1 . . . . . . . . 6061 1 105 . 1 1 17 17 SER CA C 13 58.542 0.226 . 1 . . . . . . . . 6061 1 106 . 1 1 17 17 SER CB C 13 63.788 0.226 . 1 . . . . . . . . 6061 1 107 . 1 1 17 17 SER N N 15 117.648 0.308 . 1 . . . . . . . . 6061 1 108 . 1 1 18 18 GLY H H 1 8.32 0.011 . 1 . . . . . . . . 6061 1 109 . 1 1 18 18 GLY HA2 H 1 3.816 0.009 . 2 . . . . . . . . 6061 1 110 . 1 1 18 18 GLY HA3 H 1 3.753 0.009 . 2 . . . . . . . . 6061 1 111 . 1 1 18 18 GLY C C 13 173.598 0.104 . 1 . . . . . . . . 6061 1 112 . 1 1 18 18 GLY CA C 13 45.222 0.226 . 1 . . . . . . . . 6061 1 113 . 1 1 18 18 GLY N N 15 110.509 0.308 . 1 . . . . . . . . 6061 1 114 . 1 1 19 19 ASN H H 1 8.217 0.011 . 1 . . . . . . . . 6061 1 115 . 1 1 19 19 ASN HA H 1 4.023 0.009 . 1 . . . . . . . . 6061 1 116 . 1 1 19 19 ASN HB2 H 1 2.663 0.009 . 2 . . . . . . . . 6061 1 117 . 1 1 19 19 ASN HB3 H 1 2.577 0.009 . 2 . . . . . . . . 6061 1 118 . 1 1 19 19 ASN C C 13 175.363 0.104 . 1 . . . . . . . . 6061 1 119 . 1 1 19 19 ASN CA C 13 53.117 0.226 . 1 . . . . . . . . 6061 1 120 . 1 1 19 19 ASN CB C 13 38.892 0.226 . 1 . . . . . . . . 6061 1 121 . 1 1 19 19 ASN N N 15 118.618 0.308 . 1 . . . . . . . . 6061 1 122 . 1 1 20 20 ILE H H 1 8.141 0.011 . 1 . . . . . . . . 6061 1 123 . 1 1 20 20 ILE HA H 1 4.023 0.009 . 1 . . . . . . . . 6061 1 124 . 1 1 20 20 ILE HB H 1 1.746 0.009 . 1 . . . . . . . . 6061 1 125 . 1 1 20 20 ILE HG12 H 1 1.287 0.009 . 2 . . . . . . . . 6061 1 126 . 1 1 20 20 ILE HG13 H 1 1.028 0.009 . 2 . . . . . . . . 6061 1 127 . 1 1 20 20 ILE HG21 H 1 0.733 0.009 . 4 . . . . . . . . 6061 1 128 . 1 1 20 20 ILE HG22 H 1 0.733 0.009 . 4 . . . . . . . . 6061 1 129 . 1 1 20 20 ILE HG23 H 1 0.733 0.009 . 4 . . . . . . . . 6061 1 130 . 1 1 20 20 ILE C C 13 176.086 0.104 . 1 . . . . . . . . 6061 1 131 . 1 1 20 20 ILE CA C 13 61.485 0.226 . 1 . . . . . . . . 6061 1 132 . 1 1 20 20 ILE CB C 13 38.686 0.226 . 1 . . . . . . . . 6061 1 133 . 1 1 20 20 ILE N N 15 121.085 0.308 . 1 . . . . . . . . 6061 1 134 . 1 1 21 21 ASN H H 1 8.468 0.011 . 1 . . . . . . . . 6061 1 135 . 1 1 21 21 ASN HA H 1 4.592 0.009 . 1 . . . . . . . . 6061 1 136 . 1 1 21 21 ASN HB2 H 1 2.738 0.009 . 2 . . . . . . . . 6061 1 137 . 1 1 21 21 ASN HB3 H 1 2.629 0.009 . 2 . . . . . . . . 6061 1 138 . 1 1 21 21 ASN C C 13 175.365 0.104 . 1 . . . . . . . . 6061 1 139 . 1 1 21 21 ASN CA C 13 53.334 0.226 . 1 . . . . . . . . 6061 1 140 . 1 1 21 21 ASN CB C 13 38.897 0.226 . 1 . . . . . . . . 6061 1 141 . 1 1 21 21 ASN N N 15 121.891 0.308 . 1 . . . . . . . . 6061 1 142 . 1 1 22 22 GLY H H 1 8.222 0.011 . 1 . . . . . . . . 6061 1 143 . 1 1 22 22 GLY HA2 H 1 3.827 0.009 . 1 . . . . . . . . 6061 1 144 . 1 1 22 22 GLY HA3 H 1 3.827 0.009 . 1 . . . . . . . . 6061 1 145 . 1 1 22 22 GLY C C 13 174.115 0.104 . 1 . . . . . . . . 6061 1 146 . 1 1 22 22 GLY CA C 13 45.319 0.226 . 1 . . . . . . . . 6061 1 147 . 1 1 22 22 GLY N N 15 109.359 0.308 . 1 . . . . . . . . 6061 1 148 . 1 1 23 23 GLY H H 1 8.021 0.011 . 1 . . . . . . . . 6061 1 149 . 1 1 23 23 GLY CA C 13 44.530 0.226 . 1 . . . . . . . . 6061 1 150 . 1 1 23 23 GLY N N 15 108.438 0.308 . 1 . . . . . . . . 6061 1 151 . 1 1 24 24 PRO HA H 1 4.352 0.009 . 1 . . . . . . . . 6061 1 152 . 1 1 24 24 PRO HB2 H 1 2.139 0.009 . 2 . . . . . . . . 6061 1 153 . 1 1 24 24 PRO HG2 H 1 1.871 0.009 . 2 . . . . . . . . 6061 1 154 . 1 1 24 24 PRO HG3 H 1 1.805 0.009 . 2 . . . . . . . . 6061 1 155 . 1 1 24 24 PRO HD2 H 1 3.469 0.009 . 1 . . . . . . . . 6061 1 156 . 1 1 24 24 PRO C C 13 177.435 0.104 . 1 . . . . . . . . 6061 1 157 . 1 1 24 24 PRO CA C 13 63.265 0.226 . 1 . . . . . . . . 6061 1 158 . 1 1 24 24 PRO CB C 13 32.131 0.226 . 1 . . . . . . . . 6061 1 159 . 1 1 25 25 THR H H 1 8.216 0.011 . 1 . . . . . . . . 6061 1 160 . 1 1 25 25 THR HA H 1 4.233 0.009 . 1 . . . . . . . . 6061 1 161 . 1 1 25 25 THR HB H 1 4.096 0.009 . 1 . . . . . . . . 6061 1 162 . 1 1 25 25 THR HG21 H 1 1.084 0.009 . 1 . . . . . . . . 6061 1 163 . 1 1 25 25 THR HG22 H 1 1.084 0.009 . 1 . . . . . . . . 6061 1 164 . 1 1 25 25 THR HG23 H 1 1.084 0.009 . 1 . . . . . . . . 6061 1 165 . 1 1 25 25 THR C C 13 175.051 0.104 . 1 . . . . . . . . 6061 1 166 . 1 1 25 25 THR CA C 13 61.842 0.226 . 1 . . . . . . . . 6061 1 167 . 1 1 25 25 THR CB C 13 69.827 0.226 . 1 . . . . . . . . 6061 1 168 . 1 1 25 25 THR N N 15 113.066 0.308 . 1 . . . . . . . . 6061 1 169 . 1 1 26 26 GLY H H 1 8.205 0.011 . 1 . . . . . . . . 6061 1 170 . 1 1 26 26 GLY HA2 H 1 3.823 0.009 . 1 . . . . . . . . 6061 1 171 . 1 1 26 26 GLY HA3 H 1 3.823 0.009 . 1 . . . . . . . . 6061 1 172 . 1 1 26 26 GLY C C 13 173.920 0.104 . 1 . . . . . . . . 6061 1 173 . 1 1 26 26 GLY CA C 13 45.272 0.226 . 1 . . . . . . . . 6061 1 174 . 1 1 26 26 GLY N N 15 110.724 0.308 . 1 . . . . . . . . 6061 1 175 . 1 1 27 27 ILE H H 1 7.940 0.011 . 1 . . . . . . . . 6061 1 176 . 1 1 27 27 ILE HA H 1 4.051 0.009 . 1 . . . . . . . . 6061 1 177 . 1 1 27 27 ILE HB H 1 1.721 0.009 . 1 . . . . . . . . 6061 1 178 . 1 1 27 27 ILE HG12 H 1 1.294 0.009 . 2 . . . . . . . . 6061 1 179 . 1 1 27 27 ILE HG13 H 1 1.021 0.009 . 2 . . . . . . . . 6061 1 180 . 1 1 27 27 ILE HG21 H 1 0.764 0.009 . 1 . . . . . . . . 6061 1 181 . 1 1 27 27 ILE HG22 H 1 0.764 0.009 . 1 . . . . . . . . 6061 1 182 . 1 1 27 27 ILE HG23 H 1 0.764 0.009 . 1 . . . . . . . . 6061 1 183 . 1 1 27 27 ILE HD11 H 1 0.701 0.009 . 1 . . . . . . . . 6061 1 184 . 1 1 27 27 ILE HD12 H 1 0.701 0.009 . 1 . . . . . . . . 6061 1 185 . 1 1 27 27 ILE HD13 H 1 0.701 0.009 . 1 . . . . . . . . 6061 1 186 . 1 1 27 27 ILE C C 13 176.719 0.104 . 1 . . . . . . . . 6061 1 187 . 1 1 27 27 ILE CA C 13 61.253 0.226 . 1 . . . . . . . . 6061 1 188 . 1 1 27 27 ILE CB C 13 38.672 0.226 . 1 . . . . . . . . 6061 1 189 . 1 1 27 27 ILE N N 15 119.544 0.308 . 1 . . . . . . . . 6061 1 190 . 1 1 28 28 GLY H H 1 8.428 0.011 . 1 . . . . . . . . 6061 1 191 . 1 1 28 28 GLY HA2 H 1 3.611 0.009 . 2 . . . . . . . . 6061 1 192 . 1 1 28 28 GLY HA3 H 1 3.694 0.009 . 2 . . . . . . . . 6061 1 193 . 1 1 28 28 GLY C C 13 174.004 0.104 . 1 . . . . . . . . 6061 1 194 . 1 1 28 28 GLY CA C 13 45.230 0.226 . 1 . . . . . . . . 6061 1 195 . 1 1 28 28 GLY N N 15 112.925 0.308 . 1 . . . . . . . . 6061 1 196 . 1 1 29 29 VAL H H 1 7.918 0.011 . 1 . . . . . . . . 6061 1 197 . 1 1 29 29 VAL HA H 1 4.044 0.009 . 1 . . . . . . . . 6061 1 198 . 1 1 29 29 VAL HB H 1 1.967 0.009 . 1 . . . . . . . . 6061 1 199 . 1 1 29 29 VAL HG11 H 1 0.770 0.009 . 1 . . . . . . . . 6061 1 200 . 1 1 29 29 VAL HG12 H 1 0.770 0.009 . 1 . . . . . . . . 6061 1 201 . 1 1 29 29 VAL HG13 H 1 0.770 0.009 . 1 . . . . . . . . 6061 1 202 . 1 1 29 29 VAL HG21 H 1 0.770 0.009 . 1 . . . . . . . . 6061 1 203 . 1 1 29 29 VAL HG22 H 1 0.770 0.009 . 1 . . . . . . . . 6061 1 204 . 1 1 29 29 VAL HG23 H 1 0.770 0.009 . 1 . . . . . . . . 6061 1 205 . 1 1 29 29 VAL C C 13 176.337 0.104 . 1 . . . . . . . . 6061 1 206 . 1 1 29 29 VAL CA C 13 62.139 0.226 . 1 . . . . . . . . 6061 1 207 . 1 1 29 29 VAL CB C 13 32.802 0.226 . 1 . . . . . . . . 6061 1 208 . 1 1 29 29 VAL N N 15 118.807 0.308 . 1 . . . . . . . . 6061 1 209 . 1 1 30 30 SER H H 1 8.398 0.011 . 1 . . . . . . . . 6061 1 210 . 1 1 30 30 SER HA H 1 4.297 0.009 . 1 . . . . . . . . 6061 1 211 . 1 1 30 30 SER HB2 H 1 3.733 0.009 . 1 . . . . . . . . 6061 1 212 . 1 1 30 30 SER HB3 H 1 3.733 0.009 . 1 . . . . . . . . 6061 1 213 . 1 1 30 30 SER C C 13 174.944 0.104 . 1 . . . . . . . . 6061 1 214 . 1 1 30 30 SER CA C 13 58.333 0.226 . 1 . . . . . . . . 6061 1 215 . 1 1 30 30 SER CB C 13 63.734 0.226 . 1 . . . . . . . . 6061 1 216 . 1 1 30 30 SER N N 15 119.235 0.308 . 1 . . . . . . . . 6061 1 217 . 1 1 31 31 GLY H H 1 8.388 0.011 . 1 . . . . . . . . 6061 1 218 . 1 1 31 31 GLY HA2 H 1 3.823 0.009 . 1 . . . . . . . . 6061 1 219 . 1 1 31 31 GLY HA3 H 1 3.823 0.009 . 1 . . . . . . . . 6061 1 220 . 1 1 31 31 GLY C C 13 174.428 0.104 . 1 . . . . . . . . 6061 1 221 . 1 1 31 31 GLY CA C 13 45.446 0.226 . 1 . . . . . . . . 6061 1 222 . 1 1 31 31 GLY N N 15 111.096 0.308 . 1 . . . . . . . . 6061 1 223 . 1 1 32 32 GLY H H 1 8.17 0.011 . 1 . . . . . . . . 6061 1 224 . 1 1 32 32 GLY HA2 H 1 3.826 0.009 . 2 . . . . . . . . 6061 1 225 . 1 1 32 32 GLY HA3 H 1 3.773 0.009 . 2 . . . . . . . . 6061 1 226 . 1 1 32 32 GLY C C 13 173.699 0.104 . 1 . . . . . . . . 6061 1 227 . 1 1 32 32 GLY CA C 13 45.004 0.226 . 1 . . . . . . . . 6061 1 228 . 1 1 32 32 GLY N N 15 108.588 0.308 . 1 . . . . . . . . 6061 1 229 . 1 1 33 33 ALA H H 1 8.164 0.011 . 1 . . . . . . . . 6061 1 230 . 1 1 33 33 ALA HA H 1 4.207 0.009 . 1 . . . . . . . . 6061 1 231 . 1 1 33 33 ALA HB1 H 1 1.246 0.009 . 1 . . . . . . . . 6061 1 232 . 1 1 33 33 ALA HB2 H 1 1.246 0.009 . 1 . . . . . . . . 6061 1 233 . 1 1 33 33 ALA HB3 H 1 1.246 0.009 . 1 . . . . . . . . 6061 1 234 . 1 1 33 33 ALA C C 13 178.060 0.104 . 1 . . . . . . . . 6061 1 235 . 1 1 33 33 ALA CA C 13 52.657 0.226 . 1 . . . . . . . . 6061 1 236 . 1 1 33 33 ALA CB C 13 19.473 0.226 . 1 . . . . . . . . 6061 1 237 . 1 1 33 33 ALA N N 15 123.554 0.308 . 1 . . . . . . . . 6061 1 238 . 1 1 34 34 SER H H 1 8.327 0.011 . 1 . . . . . . . . 6061 1 239 . 1 1 34 34 SER HA H 1 4.304 0.009 . 1 . . . . . . . . 6061 1 240 . 1 1 34 34 SER HB2 H 1 3.756 0.009 . 2 . . . . . . . . 6061 1 241 . 1 1 34 34 SER HB3 H 1 3.694 0.009 . 2 . . . . . . . . 6061 1 242 . 1 1 34 34 SER C C 13 174.350 0.104 . 1 . . . . . . . . 6061 1 243 . 1 1 34 34 SER CA C 13 58.320 0.226 . 1 . . . . . . . . 6061 1 244 . 1 1 34 34 SER CB C 13 63.732 0.226 . 1 . . . . . . . . 6061 1 245 . 1 1 34 34 SER N N 15 115.046 0.308 . 1 . . . . . . . . 6061 1 246 . 1 1 35 35 ASP H H 1 8.172 0.011 . 1 . . . . . . . . 6061 1 247 . 1 1 35 35 ASP HA H 1 4.593 0.009 . 1 . . . . . . . . 6061 1 248 . 1 1 35 35 ASP HB2 H 1 3.034 0.009 . 2 . . . . . . . . 6061 1 249 . 1 1 35 35 ASP HB3 H 1 2.720 0.009 . 2 . . . . . . . . 6061 1 250 . 1 1 35 35 ASP C C 13 176.817 0.104 . 1 . . . . . . . . 6061 1 251 . 1 1 35 35 ASP CA C 13 54.072 0.226 . 1 . . . . . . . . 6061 1 252 . 1 1 35 35 ASP CB C 13 40.932 0.226 . 1 . . . . . . . . 6061 1 253 . 1 1 35 35 ASP N N 15 121.703 0.308 . 1 . . . . . . . . 6061 1 254 . 1 1 36 36 GLY H H 1 8.254 0.011 . 1 . . . . . . . . 6061 1 255 . 1 1 36 36 GLY HA2 H 1 3.845 0.009 . 2 . . . . . . . . 6061 1 256 . 1 1 36 36 GLY HA3 H 1 3.759 0.009 . 2 . . . . . . . . 6061 1 257 . 1 1 36 36 GLY C C 13 174.529 0.104 . 1 . . . . . . . . 6061 1 258 . 1 1 36 36 GLY CA C 13 45.445 0.226 . 1 . . . . . . . . 6061 1 259 . 1 1 36 36 GLY N N 15 109.262 0.308 . 1 . . . . . . . . 6061 1 260 . 1 1 37 37 SER H H 1 8.109 0.011 . 1 . . . . . . . . 6061 1 261 . 1 1 37 37 SER HA H 1 4.227 0.009 . 1 . . . . . . . . 6061 1 262 . 1 1 37 37 SER HB2 H 1 3.721 0.009 . 2 . . . . . . . . 6061 1 263 . 1 1 37 37 SER C C 13 174.949 0.104 . 1 . . . . . . . . 6061 1 264 . 1 1 37 37 SER CA C 13 58.995 0.226 . 1 . . . . . . . . 6061 1 265 . 1 1 37 37 SER CB C 13 63.830 0.226 . 1 . . . . . . . . 6061 1 266 . 1 1 37 37 SER N N 15 115.804 0.308 . 1 . . . . . . . . 6061 1 267 . 1 1 38 38 GLY H H 1 8.333 0.011 . 1 . . . . . . . . 6061 1 268 . 1 1 38 38 GLY HA2 H 1 3.769 0.009 . 2 . . . . . . . . 6061 1 269 . 1 1 38 38 GLY HA3 H 1 3.706 0.009 . 2 . . . . . . . . 6061 1 270 . 1 1 38 38 GLY C C 13 174.733 0.104 . 1 . . . . . . . . 6061 1 271 . 1 1 38 38 GLY CA C 13 45.220 0.226 . 1 . . . . . . . . 6061 1 272 . 1 1 38 38 GLY N N 15 110.290 0.308 . 1 . . . . . . . . 6061 1 273 . 1 1 39 39 TRP H H 1 7.94 0.011 . 1 . . . . . . . . 6061 1 274 . 1 1 39 39 TRP HA H 1 4.546 0.009 . 1 . . . . . . . . 6061 1 275 . 1 1 39 39 TRP HB2 H 1 3.128 0.009 . 2 . . . . . . . . 6061 1 276 . 1 1 39 39 TRP HB3 H 1 3.07 0.009 . 2 . . . . . . . . 6061 1 277 . 1 1 39 39 TRP C C 13 176.085 0.104 . 1 . . . . . . . . 6061 1 278 . 1 1 39 39 TRP CA C 13 57.427 0.226 . 1 . . . . . . . . 6061 1 279 . 1 1 39 39 TRP CB C 13 29.870 0.226 . 1 . . . . . . . . 6061 1 280 . 1 1 39 39 TRP N N 15 121.024 0.308 . 1 . . . . . . . . 6061 1 281 . 1 1 40 40 SER H H 1 8.026 0.011 . 1 . . . . . . . . 6061 1 282 . 1 1 40 40 SER HA H 1 4.269 0.009 . 1 . . . . . . . . 6061 1 283 . 1 1 40 40 SER HB2 H 1 3.685 0.009 . 2 . . . . . . . . 6061 1 284 . 1 1 40 40 SER HB3 H 1 3.543 0.009 . 2 . . . . . . . . 6061 1 285 . 1 1 40 40 SER C C 13 178.483 0.104 . 1 . . . . . . . . 6061 1 286 . 1 1 40 40 SER CA C 13 57.851 0.226 . 1 . . . . . . . . 6061 1 287 . 1 1 40 40 SER CB C 13 64.078 0.226 . 1 . . . . . . . . 6061 1 288 . 1 1 40 40 SER N N 15 117.553 0.308 . 1 . . . . . . . . 6061 1 289 . 1 1 41 41 SER H H 1 8.218 0.011 . 1 . . . . . . . . 6061 1 290 . 1 1 41 41 SER HA H 1 4.151 0.009 . 1 . . . . . . . . 6061 1 291 . 1 1 41 41 SER HB2 H 1 3.778 0.009 . 2 . . . . . . . . 6061 1 292 . 1 1 41 41 SER HB3 H 1 3.691 0.009 . 2 . . . . . . . . 6061 1 293 . 1 1 41 41 SER C C 13 174.723 0.104 . 1 . . . . . . . . 6061 1 294 . 1 1 41 41 SER CA C 13 59.002 0.226 . 1 . . . . . . . . 6061 1 295 . 1 1 41 41 SER CB C 13 63.596 0.226 . 1 . . . . . . . . 6061 1 296 . 1 1 41 41 SER N N 15 117.841 0.308 . 1 . . . . . . . . 6061 1 297 . 1 1 42 42 GLU H H 1 8.265 0.011 . 1 . . . . . . . . 6061 1 298 . 1 1 42 42 GLU HA H 1 4.068 0.009 . 1 . . . . . . . . 6061 1 299 . 1 1 42 42 GLU HB2 H 1 2.095 0.009 . 4 . . . . . . . . 6061 1 300 . 1 1 42 42 GLU C C 13 176.006 0.104 . 1 . . . . . . . . 6061 1 301 . 1 1 42 42 GLU CA C 13 57.062 0.226 . 1 . . . . . . . . 6061 1 302 . 1 1 42 42 GLU CB C 13 30.076 0.226 . 1 . . . . . . . . 6061 1 303 . 1 1 42 42 GLU N N 15 121.313 0.308 . 1 . . . . . . . . 6061 1 304 . 1 1 43 43 ASN H H 1 8.069 0.011 . 1 . . . . . . . . 6061 1 305 . 1 1 43 43 ASN HA H 1 4.508 0.009 . 1 . . . . . . . . 6061 1 306 . 1 1 43 43 ASN HB2 H 1 2.61 0.009 . 2 . . . . . . . . 6061 1 307 . 1 1 43 43 ASN HB3 H 1 2.481 0.009 . 2 . . . . . . . . 6061 1 308 . 1 1 43 43 ASN C C 13 174.112 0.104 . 1 . . . . . . . . 6061 1 309 . 1 1 43 43 ASN CA C 13 53.099 0.226 . 1 . . . . . . . . 6061 1 310 . 1 1 43 43 ASN CB C 13 38.892 0.226 . 1 . . . . . . . . 6061 1 311 . 1 1 43 43 ASN N N 15 117.941 0.308 . 1 . . . . . . . . 6061 1 312 . 1 1 44 44 ASN H H 1 8.039 0.011 . 1 . . . . . . . . 6061 1 313 . 1 1 44 44 ASN CA C 13 51.333 0.226 . 1 . . . . . . . . 6061 1 314 . 1 1 44 44 ASN CB C 13 38.655 0.226 . 1 . . . . . . . . 6061 1 315 . 1 1 44 44 ASN N N 15 118.998 0.308 . 1 . . . . . . . . 6061 1 316 . 1 1 45 45 PRO HA H 1 4.135 0.009 . 1 . . . . . . . . 6061 1 317 . 1 1 45 45 PRO HB2 H 1 1.847 0.009 . 2 . . . . . . . . 6061 1 318 . 1 1 45 45 PRO HB3 H 1 1.583 0.009 . 2 . . . . . . . . 6061 1 319 . 1 1 45 45 PRO HG2 H 1 1.303 0.009 . 2 . . . . . . . . 6061 1 320 . 1 1 45 45 PRO HD2 H 1 3.343 0.009 . 2 . . . . . . . . 6061 1 321 . 1 1 45 45 PRO HD3 H 1 3.197 0.009 . 2 . . . . . . . . 6061 1 322 . 1 1 45 45 PRO C C 13 176.616 0.104 . 1 . . . . . . . . 6061 1 323 . 1 1 45 45 PRO CA C 13 63.695 0.226 . 1 . . . . . . . . 6061 1 324 . 1 1 45 45 PRO CB C 13 31.640 0.226 . 1 . . . . . . . . 6061 1 325 . 1 1 46 46 TRP H H 1 7.838 0.011 . 1 . . . . . . . . 6061 1 326 . 1 1 46 46 TRP HA H 1 4.553 0.009 . 1 . . . . . . . . 6061 1 327 . 1 1 46 46 TRP HB2 H 1 3.188 0.009 . 2 . . . . . . . . 6061 1 328 . 1 1 46 46 TRP HB3 H 1 3.055 0.009 . 2 . . . . . . . . 6061 1 329 . 1 1 46 46 TRP C C 13 176.783 0.104 . 1 . . . . . . . . 6061 1 330 . 1 1 46 46 TRP CA C 13 57.174 0.226 . 1 . . . . . . . . 6061 1 331 . 1 1 46 46 TRP CB C 13 28.970 0.226 . 1 . . . . . . . . 6061 1 332 . 1 1 46 46 TRP N N 15 119.192 0.308 . 1 . . . . . . . . 6061 1 333 . 1 1 47 47 GLY H H 1 7.883 0.011 . 1 . . . . . . . . 6061 1 334 . 1 1 47 47 GLY HA2 H 1 3.739 0.009 . 1 . . . . . . . . 6061 1 335 . 1 1 47 47 GLY HA3 H 1 3.739 0.009 . 1 . . . . . . . . 6061 1 336 . 1 1 47 47 GLY C C 13 174.426 0.104 . 1 . . . . . . . . 6061 1 337 . 1 1 47 47 GLY CA C 13 45.472 0.226 . 1 . . . . . . . . 6061 1 338 . 1 1 47 47 GLY N N 15 109.981 0.308 . 1 . . . . . . . . 6061 1 339 . 1 1 48 48 GLY H H 1 7.782 0.011 . 1 . . . . . . . . 6061 1 340 . 1 1 48 48 GLY CA C 13 45.472 0.226 . 1 . . . . . . . . 6061 1 341 . 1 1 48 48 GLY N N 15 108.009 0.308 . 1 . . . . . . . . 6061 1 342 . 1 1 49 49 GLY HA2 H 1 3.850 0.009 . 1 . . . . . . . . 6061 1 343 . 1 1 49 49 GLY HA3 H 1 3.850 0.009 . 1 . . . . . . . . 6061 1 344 . 1 1 49 49 GLY C C 13 174.328 0.104 . 1 . . . . . . . . 6061 1 345 . 1 1 49 49 GLY CA C 13 45.225 0.226 . 1 . . . . . . . . 6061 1 346 . 1 1 50 50 SER H H 1 8.254 0.011 . 1 . . . . . . . . 6061 1 347 . 1 1 50 50 SER CA C 13 58.551 0.226 . 1 . . . . . . . . 6061 1 348 . 1 1 50 50 SER CB C 13 63.83 0.226 . 1 . . . . . . . . 6061 1 349 . 1 1 50 50 SER N N 15 115.626 0.308 . 1 . . . . . . . . 6061 1 350 . 1 1 51 51 GLY HA2 H 1 3.790 0.009 . 1 . . . . . . . . 6061 1 351 . 1 1 51 51 GLY HA3 H 1 3.790 0.009 . 1 . . . . . . . . 6061 1 352 . 1 1 51 51 GLY C C 13 174.117 0.104 . 1 . . . . . . . . 6061 1 353 . 1 1 51 51 GLY CA C 13 45.432 0.226 . 1 . . . . . . . . 6061 1 354 . 1 1 52 52 SER H H 1 8.109 0.011 . 1 . . . . . . . . 6061 1 355 . 1 1 52 52 SER HA H 1 4.224 0.009 . 1 . . . . . . . . 6061 1 356 . 1 1 52 52 SER HB2 H 1 3.713 0.009 . 1 . . . . . . . . 6061 1 357 . 1 1 52 52 SER HB3 H 1 3.713 0.009 . 1 . . . . . . . . 6061 1 358 . 1 1 52 52 SER C C 13 174.948 0.104 . 1 . . . . . . . . 6061 1 359 . 1 1 52 52 SER CA C 13 58.774 0.226 . 1 . . . . . . . . 6061 1 360 . 1 1 52 52 SER CB C 13 63.737 0.226 . 1 . . . . . . . . 6061 1 361 . 1 1 52 52 SER N N 15 115.336 0.308 . 1 . . . . . . . . 6061 1 362 . 1 1 53 53 GLY H H 1 8.333 0.011 . 1 . . . . . . . . 6061 1 363 . 1 1 53 53 GLY HA2 H 1 3.774 0.009 . 1 . . . . . . . . 6061 1 364 . 1 1 53 53 GLY HA3 H 1 3.774 0.009 . 1 . . . . . . . . 6061 1 365 . 1 1 53 53 GLY C C 13 173.807 0.104 . 1 . . . . . . . . 6061 1 366 . 1 1 53 53 GLY CA C 13 45.242 0.226 . 1 . . . . . . . . 6061 1 367 . 1 1 53 53 GLY N N 15 110.598 0.308 . 1 . . . . . . . . 6061 1 368 . 1 1 54 54 ILE H H 1 7.783 0.011 . 1 . . . . . . . . 6061 1 369 . 1 1 54 54 ILE HA H 1 3.882 0.009 . 1 . . . . . . . . 6061 1 370 . 1 1 54 54 ILE HB H 1 1.533 0.009 . 1 . . . . . . . . 6061 1 371 . 1 1 54 54 ILE HG12 H 1 1.083 0.009 . 2 . . . . . . . . 6061 1 372 . 1 1 54 54 ILE HG13 H 1 0.88 0.009 . 2 . . . . . . . . 6061 1 373 . 1 1 54 54 ILE HG21 H 1 0.616 0.009 . 1 . . . . . . . . 6061 1 374 . 1 1 54 54 ILE HG22 H 1 0.616 0.009 . 1 . . . . . . . . 6061 1 375 . 1 1 54 54 ILE HG23 H 1 0.616 0.009 . 1 . . . . . . . . 6061 1 376 . 1 1 54 54 ILE HD11 H 1 0.473 0.009 . 1 . . . . . . . . 6061 1 377 . 1 1 54 54 ILE HD12 H 1 0.473 0.009 . 1 . . . . . . . . 6061 1 378 . 1 1 54 54 ILE HD13 H 1 0.473 0.009 . 1 . . . . . . . . 6061 1 379 . 1 1 54 54 ILE C C 13 175.879 0.104 . 1 . . . . . . . . 6061 1 380 . 1 1 54 54 ILE CA C 13 61.246 0.226 . 1 . . . . . . . . 6061 1 381 . 1 1 54 54 ILE CB C 13 38.662 0.226 . 1 . . . . . . . . 6061 1 382 . 1 1 54 54 ILE N N 15 119.481 0.308 . 1 . . . . . . . . 6061 1 383 . 1 1 55 55 HIS H H 1 8.336 0.011 . 1 . . . . . . . . 6061 1 384 . 1 1 55 55 HIS HA H 1 4.553 0.009 . 1 . . . . . . . . 6061 1 385 . 1 1 55 55 HIS HB2 H 1 2.965 0.009 . 2 . . . . . . . . 6061 1 386 . 1 1 55 55 HIS HB3 H 1 2.86 0.009 . 2 . . . . . . . . 6061 1 387 . 1 1 55 55 HIS C C 13 173.702 0.104 . 1 . . . . . . . . 6061 1 388 . 1 1 55 55 HIS CA C 13 55.073 0.226 . 1 . . . . . . . . 6061 1 389 . 1 1 55 55 HIS CB C 13 29.407 0.226 . 1 . . . . . . . . 6061 1 390 . 1 1 55 55 HIS N N 15 122.566 0.308 . 1 . . . . . . . . 6061 1 391 . 1 1 56 56 TRP H H 1 8.141 0.011 . 1 . . . . . . . . 6061 1 392 . 1 1 56 56 TRP HA H 1 4.515 0.009 . 1 . . . . . . . . 6061 1 393 . 1 1 56 56 TRP HB2 H 1 3.122 0.009 . 2 . . . . . . . . 6061 1 394 . 1 1 56 56 TRP HB3 H 1 3.037 0.009 . 2 . . . . . . . . 6061 1 395 . 1 1 56 56 TRP C C 13 176.507 0.104 . 1 . . . . . . . . 6061 1 396 . 1 1 56 56 TRP CA C 13 57.383 0.226 . 1 . . . . . . . . 6061 1 397 . 1 1 56 56 TRP CB C 13 29.854 0.226 . 1 . . . . . . . . 6061 1 398 . 1 1 56 56 TRP N N 15 123.240 0.308 . 1 . . . . . . . . 6061 1 399 . 1 1 57 57 GLY H H 1 8.280 0.011 . 1 . . . . . . . . 6061 1 400 . 1 1 57 57 GLY HA2 H 1 3.702 0.009 . 1 . . . . . . . . 6061 1 401 . 1 1 57 57 GLY HA3 H 1 3.702 0.009 . 1 . . . . . . . . 6061 1 402 . 1 1 57 57 GLY C C 13 174.427 0.104 . 1 . . . . . . . . 6061 1 403 . 1 1 57 57 GLY CA C 13 45.393 0.226 . 1 . . . . . . . . 6061 1 404 . 1 1 57 57 GLY N N 15 111.384 0.308 . 1 . . . . . . . . 6061 1 405 . 1 1 58 58 GLY H H 1 7.567 0.011 . 1 . . . . . . . . 6061 1 406 . 1 1 58 58 GLY HA2 H 1 3.822 0.009 . 2 . . . . . . . . 6061 1 407 . 1 1 58 58 GLY HA3 H 1 3.750 0.009 . 2 . . . . . . . . 6061 1 408 . 1 1 58 58 GLY C C 13 174.529 0.104 . 1 . . . . . . . . 6061 1 409 . 1 1 58 58 GLY CA C 13 45.393 0.226 . 1 . . . . . . . . 6061 1 410 . 1 1 58 58 GLY N N 15 107.816 0.308 . 1 . . . . . . . . 6061 1 411 . 1 1 59 59 GLY H H 1 8.109 0.011 . 1 . . . . . . . . 6061 1 412 . 1 1 59 59 GLY HA2 H 1 3.847 0.009 . 2 . . . . . . . . 6061 1 413 . 1 1 59 59 GLY HA3 H 1 3.789 0.009 . 2 . . . . . . . . 6061 1 414 . 1 1 59 59 GLY C C 13 174.225 0.104 . 1 . . . . . . . . 6061 1 415 . 1 1 59 59 GLY CA C 13 45.225 0.226 . 1 . . . . . . . . 6061 1 416 . 1 1 59 59 GLY N N 15 108.489 0.308 . 1 . . . . . . . . 6061 1 417 . 1 1 60 60 SER H H 1 8.288 0.011 . 1 . . . . . . . . 6061 1 418 . 1 1 60 60 SER HA H 1 4.328 0.009 . 1 . . . . . . . . 6061 1 419 . 1 1 60 60 SER HB2 H 1 3.755 0.009 . 1 . . . . . . . . 6061 1 420 . 1 1 60 60 SER HB3 H 1 3.755 0.009 . 1 . . . . . . . . 6061 1 421 . 1 1 60 60 SER C C 13 174.837 0.104 . 1 . . . . . . . . 6061 1 422 . 1 1 60 60 SER CA C 13 58.542 0.226 . 1 . . . . . . . . 6061 1 423 . 1 1 60 60 SER CB C 13 63.742 0.226 . 1 . . . . . . . . 6061 1 424 . 1 1 60 60 SER N N 15 115.529 0.308 . 1 . . . . . . . . 6061 1 425 . 1 1 61 61 GLY H H 1 8.413 0.011 . 1 . . . . . . . . 6061 1 426 . 1 1 61 61 GLY HA2 H 1 3.769 0.009 . 2 . . . . . . . . 6061 1 427 . 1 1 61 61 GLY HA3 H 1 3.700 0.009 . 2 . . . . . . . . 6061 1 428 . 1 1 61 61 GLY C C 13 173.798 0.104 . 1 . . . . . . . . 6061 1 429 . 1 1 61 61 GLY CA C 13 45.225 0.226 . 1 . . . . . . . . 6061 1 430 . 1 1 61 61 GLY N N 15 110.598 0.308 . 1 . . . . . . . . 6061 1 431 . 1 1 62 62 LEU H H 1 7.943 0.011 . 1 . . . . . . . . 6061 1 432 . 1 1 62 62 LEU HA H 1 4.216 0.009 . 1 . . . . . . . . 6061 1 433 . 1 1 62 62 LEU HB2 H 1 1.449 0.009 . 2 . . . . . . . . 6061 1 434 . 1 1 62 62 LEU HG H 1 1.394 0.009 . 2 . . . . . . . . 6061 1 435 . 1 1 62 62 LEU HD11 H 1 0.741 0.009 . 2 . . . . . . . . 6061 1 436 . 1 1 62 62 LEU HD12 H 1 0.741 0.009 . 2 . . . . . . . . 6061 1 437 . 1 1 62 62 LEU HD13 H 1 0.741 0.009 . 2 . . . . . . . . 6061 1 438 . 1 1 62 62 LEU HD21 H 1 0.691 0.009 . 2 . . . . . . . . 6061 1 439 . 1 1 62 62 LEU HD22 H 1 0.691 0.009 . 2 . . . . . . . . 6061 1 440 . 1 1 62 62 LEU HD23 H 1 0.691 0.009 . 2 . . . . . . . . 6061 1 441 . 1 1 62 62 LEU C C 13 177.026 0.104 . 1 . . . . . . . . 6061 1 442 . 1 1 62 62 LEU CA C 13 55.056 0.226 . 1 . . . . . . . . 6061 1 443 . 1 1 62 62 LEU CB C 13 42.405 0.226 . 1 . . . . . . . . 6061 1 444 . 1 1 62 62 LEU N N 15 121.119 0.308 . 1 . . . . . . . . 6061 1 445 . 1 1 63 63 VAL H H 1 8.023 0.011 . 1 . . . . . . . . 6061 1 446 . 1 1 63 63 VAL CA C 13 59.653 0.226 . 1 . . . . . . . . 6061 1 447 . 1 1 63 63 VAL CB C 13 32.672 0.226 . 1 . . . . . . . . 6061 1 448 . 1 1 63 63 VAL N N 15 122.470 0.308 . 1 . . . . . . . . 6061 1 449 . 1 1 64 64 PRO HA H 1 4.225 0.009 . 1 . . . . . . . . 6061 1 450 . 1 1 64 64 PRO HB2 H 1 2.104 0.009 . 2 . . . . . . . . 6061 1 451 . 1 1 64 64 PRO HB3 H 1 1.867 0.009 . 2 . . . . . . . . 6061 1 452 . 1 1 64 64 PRO HG2 H 1 1.771 0.009 . 2 . . . . . . . . 6061 1 453 . 1 1 64 64 PRO HG3 H 1 1.73 0.009 . 2 . . . . . . . . 6061 1 454 . 1 1 64 64 PRO HD2 H 1 3.689 0.009 . 2 . . . . . . . . 6061 1 455 . 1 1 64 64 PRO HD3 H 1 3.474 0.009 . 2 . . . . . . . . 6061 1 456 . 1 1 64 64 PRO C C 13 176.725 0.104 . 1 . . . . . . . . 6061 1 457 . 1 1 64 64 PRO CA C 13 63.274 0.226 . 1 . . . . . . . . 6061 1 458 . 1 1 64 64 PRO CB C 13 32.105 0.226 . 1 . . . . . . . . 6061 1 459 . 1 1 65 65 ARG H H 1 8.409 0.011 . 1 . . . . . . . . 6061 1 460 . 1 1 65 65 ARG HA H 1 4.152 0.009 . 1 . . . . . . . . 6061 1 461 . 1 1 65 65 ARG HB2 H 1 1.713 0.009 . 2 . . . . . . . . 6061 1 462 . 1 1 65 65 ARG HB3 H 1 1.632 0.009 . 2 . . . . . . . . 6061 1 463 . 1 1 65 65 ARG HG2 H 1 1.541 0.009 . 2 . . . . . . . . 6061 1 464 . 1 1 65 65 ARG HG3 H 1 1.503 0.009 . 2 . . . . . . . . 6061 1 465 . 1 1 65 65 ARG HD2 H 1 3.029 0.009 . 1 . . . . . . . . 6061 1 466 . 1 1 65 65 ARG HD3 H 1 3.029 0.009 . 1 . . . . . . . . 6061 1 467 . 1 1 65 65 ARG C C 13 176.928 0.104 . 1 . . . . . . . . 6061 1 468 . 1 1 65 65 ARG CA C 13 56.331 0.226 . 1 . . . . . . . . 6061 1 469 . 1 1 65 65 ARG CB C 13 30.780 0.226 . 1 . . . . . . . . 6061 1 470 . 1 1 65 65 ARG N N 15 121.891 0.308 . 1 . . . . . . . . 6061 1 471 . 1 1 66 66 GLY H H 1 8.455 0.011 . 1 . . . . . . . . 6061 1 472 . 1 1 66 66 GLY HA2 H 1 3.760 0.009 . 1 . . . . . . . . 6061 1 473 . 1 1 66 66 GLY HA3 H 1 3.760 0.009 . 1 . . . . . . . . 6061 1 474 . 1 1 66 66 GLY C C 13 174.220 0.104 . 1 . . . . . . . . 6061 1 475 . 1 1 66 66 GLY CA C 13 45.448 0.226 . 1 . . . . . . . . 6061 1 476 . 1 1 66 66 GLY N N 15 110.226 0.308 . 1 . . . . . . . . 6061 1 477 . 1 1 67 67 SER H H 1 8.175 0.011 . 1 . . . . . . . . 6061 1 478 . 1 1 67 67 SER HA H 1 4.292 0.009 . 1 . . . . . . . . 6061 1 479 . 1 1 67 67 SER HB2 H 1 3.807 0.009 . 2 . . . . . . . . 6061 1 480 . 1 1 67 67 SER HB3 H 1 3.731 0.009 . 2 . . . . . . . . 6061 1 481 . 1 1 67 67 SER C C 13 174.847 0.104 . 1 . . . . . . . . 6061 1 482 . 1 1 67 67 SER CA C 13 58.542 0.226 . 1 . . . . . . . . 6061 1 483 . 1 1 67 67 SER CB C 13 63.742 0.226 . 1 . . . . . . . . 6061 1 484 . 1 1 67 67 SER N N 15 115.741 0.308 . 1 . . . . . . . . 6061 1 485 . 1 1 68 68 ALA H H 1 8.434 0.011 . 1 . . . . . . . . 6061 1 486 . 1 1 68 68 ALA HA H 1 3.768 0.009 . 1 . . . . . . . . 6061 1 487 . 1 1 68 68 ALA HB1 H 1 1.288 0.009 . 1 . . . . . . . . 6061 1 488 . 1 1 68 68 ALA HB2 H 1 1.288 0.009 . 1 . . . . . . . . 6061 1 489 . 1 1 68 68 ALA HB3 H 1 1.288 0.009 . 1 . . . . . . . . 6061 1 490 . 1 1 68 68 ALA C C 13 178.480 0.104 . 1 . . . . . . . . 6061 1 491 . 1 1 68 68 ALA CA C 13 53.356 0.226 . 1 . . . . . . . . 6061 1 492 . 1 1 68 68 ALA CB C 13 18.810 0.226 . 1 . . . . . . . . 6061 1 493 . 1 1 68 68 ALA N N 15 125.938 0.308 . 1 . . . . . . . . 6061 1 494 . 1 1 69 69 MET H H 1 8.203 0.011 . 1 . . . . . . . . 6061 1 495 . 1 1 69 69 MET CA C 13 56.300 0.226 . 1 . . . . . . . . 6061 1 496 . 1 1 69 69 MET CB C 13 32.605 0.226 . 1 . . . . . . . . 6061 1 497 . 1 1 69 69 MET N N 15 118.229 0.308 . 1 . . . . . . . . 6061 1 stop_ save_