data_17503 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17503 _Entry.Title ; Staphylococcus aureus FusB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-03 _Entry.Accession_date 2011-03-03 _Entry.Last_release_date 2012-02-17 _Entry.Original_release_date 2012-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone assignment of Staphylococcus aureus FusB, a protein that confers resistance to fusidic acid.' _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 Georgina Cox . . . 17503 2 Alex O'Neill . J. . 17503 3 Gary Thompson . S. . 17503 4 Arnout Kalverda . P. . 17503 5 Steve Homans . W. . 17503 6 Jennifer Tomlinson . H. . 17503 7 Thomas Edwards . A. . 17503 8 Huw Jenkins . . . 17503 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17503 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'O'Neill Group' . 17503 2 . 'Homans Group' . 17503 3 . 'Edwards Group' . 17503 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17503 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 501 17503 '15N chemical shifts' 169 17503 '1H chemical shifts' 168 17503 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 . . 2012-02-17 2011-03-03 original author . 17503 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17503 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22308410 _Citation.Full_citation . _Citation.Title 'Ribosome clearance by FusB-type proteins mediates resistance to the antibiotic fusidic acid' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 109 _Citation.Journal_issue 6 _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 2102 _Citation.Page_last 2107 _Citation.Year 2102 _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 Georgina Cox . . . 17503 1 2 Gary Thompson . S. . 17503 1 3 Huw Jenkins . T. . 17503 1 4 Frank Peske . . . 17503 1 5 Andreas Savelsbergh . . . 17503 1 6 Marina Rodnina . V. . 17503 1 7 Wolfgang Wintermeyer . . . 17503 1 8 Steve Homans . W. . 17503 1 9 Thomas Edwards . A. . 17503 1 10 Alexander O'Neill . J. . 17503 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17503 _Assembly.ID 1 _Assembly.Name fusb _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 'all free' _Assembly.Molecular_mass 27325.3922 _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 fusb 1 $fusb A . yes native no no . . . 17503 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_fusb _Entity.Sf_category entity _Entity.Sf_framecode fusb _Entity.Entry_ID 17503 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name fusb _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPNGSH MKTMIYPHQYNYIRSVILRL KNVYKTVNDKETVKVIQSET YNDINEIFGHIDDDIEESLK VLMNIRLSNKEIEAILNKFL EYVVPFELPSPQKLQKVFKK VKKIKIPQFEEYDLKVSSFV GWNELASNRKYIIYYDEKKQ LKGLYGEISNQVVKGFCTIC NKESNVSLFMKKSKTNSDGQ YVKKGDYICRDSIHCNKQLT DINQFYNFIDKLD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 233 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 27325.3922 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 PDB 4E4B . "Structure Of The Fusidic Acid Resistance Protein Fusb" . . . . . 92.70 216 100.00 100.00 4.06e-153 . . . . 17503 1 2 no DBJ BAO09119 . "fusidic acid resistance protein [Staphylococcus epidermidis]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 3 no DBJ BAO09144 . "fusidic acid resistance protein [Staphylococcus epidermidis]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 4 no EMBL CAJ43426 . "fusidic acid resistance protein [Staphylococcus haemolyticus]" . . . . . 90.13 210 100.00 100.00 6.26e-148 . . . . 17503 1 5 no EMBL CAL23838 . "FusB protein [Staphylococcus aureus]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 6 no EMBL CQA10371 . "Fibronectin-binding protein (FBP) [Mycobacterium abscessus]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 7 no EMBL CQD31768 . "Far1 [Staphylococcus capitis]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 8 no EMBL CRI24900 . "Far1 [Staphylococcus aureus]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 9 no GB AAL12234 . "FusB [Staphylococcus aureus]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 10 no GB AAN07146 . "Far1 [Staphylococcus aureus]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 11 no GB ABB82610 . "fusidic acid resistance [Staphylococcus aureus]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 12 no GB AEU08355 . "fusidic acid resistance protein [Staphylococcus epidermidis]" . . . . . 91.42 213 99.53 100.00 9.69e-150 . . . . 17503 1 13 no GB AEU08384 . "fusidic acid resistance protein [Staphylococcus epidermidis]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 14 no REF NP_932197 . "Far1 [Staphylococcus aureus]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 15 no REF WP_000855537 . "MULTISPECIES: fusidic acid resistance protein FusB [Staphylococcus]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 16 no REF WP_032491632 . "fusidic acid resistance protein FusB [Staphylococcus haemolyticus]" . . . . . 90.13 210 100.00 100.00 6.26e-148 . . . . 17503 1 17 no REF YP_009078429 . "FusB [Staphylococcus aureus]" . . . . . 91.42 213 100.00 100.00 2.24e-150 . . . . 17503 1 18 no REF YP_009080413 . "fusidic acid resistance protein [Staphylococcus haemolyticus]" . . . . . 90.13 210 100.00 100.00 6.26e-148 . . . . 17503 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 -19 MET . 17503 1 2 -18 GLY . 17503 1 3 -17 SER . 17503 1 4 -16 SER . 17503 1 5 -15 HIS . 17503 1 6 -14 HIS . 17503 1 7 -13 HIS . 17503 1 8 -12 HIS . 17503 1 9 -11 HIS . 17503 1 10 -10 HIS . 17503 1 11 -9 SER . 17503 1 12 -8 SER . 17503 1 13 -7 GLY . 17503 1 14 -6 LEU . 17503 1 15 -5 VAL . 17503 1 16 -4 PRO . 17503 1 17 -3 ASN . 17503 1 18 -2 GLY . 17503 1 19 -1 SER . 17503 1 20 0 HIS . 17503 1 21 1 MET . 17503 1 22 2 LYS . 17503 1 23 3 THR . 17503 1 24 4 MET . 17503 1 25 5 ILE . 17503 1 26 6 TYR . 17503 1 27 7 PRO . 17503 1 28 8 HIS . 17503 1 29 9 GLN . 17503 1 30 10 TYR . 17503 1 31 11 ASN . 17503 1 32 12 TYR . 17503 1 33 13 ILE . 17503 1 34 14 ARG . 17503 1 35 15 SER . 17503 1 36 16 VAL . 17503 1 37 17 ILE . 17503 1 38 18 LEU . 17503 1 39 19 ARG . 17503 1 40 20 LEU . 17503 1 41 21 LYS . 17503 1 42 22 ASN . 17503 1 43 23 VAL . 17503 1 44 24 TYR . 17503 1 45 25 LYS . 17503 1 46 26 THR . 17503 1 47 27 VAL . 17503 1 48 28 ASN . 17503 1 49 29 ASP . 17503 1 50 30 LYS . 17503 1 51 31 GLU . 17503 1 52 32 THR . 17503 1 53 33 VAL . 17503 1 54 34 LYS . 17503 1 55 35 VAL . 17503 1 56 36 ILE . 17503 1 57 37 GLN . 17503 1 58 38 SER . 17503 1 59 39 GLU . 17503 1 60 40 THR . 17503 1 61 41 TYR . 17503 1 62 42 ASN . 17503 1 63 43 ASP . 17503 1 64 44 ILE . 17503 1 65 45 ASN . 17503 1 66 46 GLU . 17503 1 67 47 ILE . 17503 1 68 48 PHE . 17503 1 69 49 GLY . 17503 1 70 50 HIS . 17503 1 71 51 ILE . 17503 1 72 52 ASP . 17503 1 73 53 ASP . 17503 1 74 54 ASP . 17503 1 75 55 ILE . 17503 1 76 56 GLU . 17503 1 77 57 GLU . 17503 1 78 58 SER . 17503 1 79 59 LEU . 17503 1 80 60 LYS . 17503 1 81 61 VAL . 17503 1 82 62 LEU . 17503 1 83 63 MET . 17503 1 84 64 ASN . 17503 1 85 65 ILE . 17503 1 86 66 ARG . 17503 1 87 67 LEU . 17503 1 88 68 SER . 17503 1 89 69 ASN . 17503 1 90 70 LYS . 17503 1 91 71 GLU . 17503 1 92 72 ILE . 17503 1 93 73 GLU . 17503 1 94 74 ALA . 17503 1 95 75 ILE . 17503 1 96 76 LEU . 17503 1 97 77 ASN . 17503 1 98 78 LYS . 17503 1 99 79 PHE . 17503 1 100 80 LEU . 17503 1 101 81 GLU . 17503 1 102 82 TYR . 17503 1 103 83 VAL . 17503 1 104 84 VAL . 17503 1 105 85 PRO . 17503 1 106 86 PHE . 17503 1 107 87 GLU . 17503 1 108 88 LEU . 17503 1 109 89 PRO . 17503 1 110 90 SER . 17503 1 111 91 PRO . 17503 1 112 92 GLN . 17503 1 113 93 LYS . 17503 1 114 94 LEU . 17503 1 115 95 GLN . 17503 1 116 96 LYS . 17503 1 117 97 VAL . 17503 1 118 98 PHE . 17503 1 119 99 LYS . 17503 1 120 100 LYS . 17503 1 121 101 VAL . 17503 1 122 102 LYS . 17503 1 123 103 LYS . 17503 1 124 104 ILE . 17503 1 125 105 LYS . 17503 1 126 106 ILE . 17503 1 127 107 PRO . 17503 1 128 108 GLN . 17503 1 129 109 PHE . 17503 1 130 110 GLU . 17503 1 131 111 GLU . 17503 1 132 112 TYR . 17503 1 133 113 ASP . 17503 1 134 114 LEU . 17503 1 135 115 LYS . 17503 1 136 116 VAL . 17503 1 137 117 SER . 17503 1 138 118 SER . 17503 1 139 119 PHE . 17503 1 140 120 VAL . 17503 1 141 121 GLY . 17503 1 142 122 TRP . 17503 1 143 123 ASN . 17503 1 144 124 GLU . 17503 1 145 125 LEU . 17503 1 146 126 ALA . 17503 1 147 127 SER . 17503 1 148 128 ASN . 17503 1 149 129 ARG . 17503 1 150 130 LYS . 17503 1 151 131 TYR . 17503 1 152 132 ILE . 17503 1 153 133 ILE . 17503 1 154 134 TYR . 17503 1 155 135 TYR . 17503 1 156 136 ASP . 17503 1 157 137 GLU . 17503 1 158 138 LYS . 17503 1 159 139 LYS . 17503 1 160 140 GLN . 17503 1 161 141 LEU . 17503 1 162 142 LYS . 17503 1 163 143 GLY . 17503 1 164 144 LEU . 17503 1 165 145 TYR . 17503 1 166 146 GLY . 17503 1 167 147 GLU . 17503 1 168 148 ILE . 17503 1 169 149 SER . 17503 1 170 150 ASN . 17503 1 171 151 GLN . 17503 1 172 152 VAL . 17503 1 173 153 VAL . 17503 1 174 154 LYS . 17503 1 175 155 GLY . 17503 1 176 156 PHE . 17503 1 177 157 CYS . 17503 1 178 158 THR . 17503 1 179 159 ILE . 17503 1 180 160 CYS . 17503 1 181 161 ASN . 17503 1 182 162 LYS . 17503 1 183 163 GLU . 17503 1 184 164 SER . 17503 1 185 165 ASN . 17503 1 186 166 VAL . 17503 1 187 167 SER . 17503 1 188 168 LEU . 17503 1 189 169 PHE . 17503 1 190 170 MET . 17503 1 191 171 LYS . 17503 1 192 172 LYS . 17503 1 193 173 SER . 17503 1 194 174 LYS . 17503 1 195 175 THR . 17503 1 196 176 ASN . 17503 1 197 177 SER . 17503 1 198 178 ASP . 17503 1 199 179 GLY . 17503 1 200 180 GLN . 17503 1 201 181 TYR . 17503 1 202 182 VAL . 17503 1 203 183 LYS . 17503 1 204 184 LYS . 17503 1 205 185 GLY . 17503 1 206 186 ASP . 17503 1 207 187 TYR . 17503 1 208 188 ILE . 17503 1 209 189 CYS . 17503 1 210 190 ARG . 17503 1 211 191 ASP . 17503 1 212 192 SER . 17503 1 213 193 ILE . 17503 1 214 194 HIS . 17503 1 215 195 CYS . 17503 1 216 196 ASN . 17503 1 217 197 LYS . 17503 1 218 198 GLN . 17503 1 219 199 LEU . 17503 1 220 200 THR . 17503 1 221 201 ASP . 17503 1 222 202 ILE . 17503 1 223 203 ASN . 17503 1 224 204 GLN . 17503 1 225 205 PHE . 17503 1 226 206 TYR . 17503 1 227 207 ASN . 17503 1 228 208 PHE . 17503 1 229 209 ILE . 17503 1 230 210 ASP . 17503 1 231 211 LYS . 17503 1 232 212 LEU . 17503 1 233 213 ASP . 17503 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 17503 1 . GLY 2 2 17503 1 . SER 3 3 17503 1 . SER 4 4 17503 1 . HIS 5 5 17503 1 . HIS 6 6 17503 1 . HIS 7 7 17503 1 . HIS 8 8 17503 1 . HIS 9 9 17503 1 . HIS 10 10 17503 1 . SER 11 11 17503 1 . SER 12 12 17503 1 . GLY 13 13 17503 1 . LEU 14 14 17503 1 . VAL 15 15 17503 1 . PRO 16 16 17503 1 . ASN 17 17 17503 1 . GLY 18 18 17503 1 . SER 19 19 17503 1 . HIS 20 20 17503 1 . MET 21 21 17503 1 . LYS 22 22 17503 1 . THR 23 23 17503 1 . MET 24 24 17503 1 . ILE 25 25 17503 1 . TYR 26 26 17503 1 . PRO 27 27 17503 1 . HIS 28 28 17503 1 . GLN 29 29 17503 1 . TYR 30 30 17503 1 . ASN 31 31 17503 1 . TYR 32 32 17503 1 . ILE 33 33 17503 1 . ARG 34 34 17503 1 . SER 35 35 17503 1 . VAL 36 36 17503 1 . ILE 37 37 17503 1 . LEU 38 38 17503 1 . ARG 39 39 17503 1 . LEU 40 40 17503 1 . LYS 41 41 17503 1 . ASN 42 42 17503 1 . VAL 43 43 17503 1 . TYR 44 44 17503 1 . LYS 45 45 17503 1 . THR 46 46 17503 1 . VAL 47 47 17503 1 . ASN 48 48 17503 1 . ASP 49 49 17503 1 . LYS 50 50 17503 1 . GLU 51 51 17503 1 . THR 52 52 17503 1 . VAL 53 53 17503 1 . LYS 54 54 17503 1 . VAL 55 55 17503 1 . ILE 56 56 17503 1 . GLN 57 57 17503 1 . SER 58 58 17503 1 . GLU 59 59 17503 1 . THR 60 60 17503 1 . TYR 61 61 17503 1 . ASN 62 62 17503 1 . ASP 63 63 17503 1 . ILE 64 64 17503 1 . ASN 65 65 17503 1 . GLU 66 66 17503 1 . ILE 67 67 17503 1 . PHE 68 68 17503 1 . GLY 69 69 17503 1 . HIS 70 70 17503 1 . ILE 71 71 17503 1 . ASP 72 72 17503 1 . ASP 73 73 17503 1 . ASP 74 74 17503 1 . ILE 75 75 17503 1 . GLU 76 76 17503 1 . GLU 77 77 17503 1 . SER 78 78 17503 1 . LEU 79 79 17503 1 . LYS 80 80 17503 1 . VAL 81 81 17503 1 . LEU 82 82 17503 1 . MET 83 83 17503 1 . ASN 84 84 17503 1 . ILE 85 85 17503 1 . ARG 86 86 17503 1 . LEU 87 87 17503 1 . SER 88 88 17503 1 . ASN 89 89 17503 1 . LYS 90 90 17503 1 . GLU 91 91 17503 1 . ILE 92 92 17503 1 . GLU 93 93 17503 1 . ALA 94 94 17503 1 . ILE 95 95 17503 1 . LEU 96 96 17503 1 . ASN 97 97 17503 1 . LYS 98 98 17503 1 . PHE 99 99 17503 1 . LEU 100 100 17503 1 . GLU 101 101 17503 1 . TYR 102 102 17503 1 . VAL 103 103 17503 1 . VAL 104 104 17503 1 . PRO 105 105 17503 1 . PHE 106 106 17503 1 . GLU 107 107 17503 1 . LEU 108 108 17503 1 . PRO 109 109 17503 1 . SER 110 110 17503 1 . PRO 111 111 17503 1 . GLN 112 112 17503 1 . LYS 113 113 17503 1 . LEU 114 114 17503 1 . GLN 115 115 17503 1 . LYS 116 116 17503 1 . VAL 117 117 17503 1 . PHE 118 118 17503 1 . LYS 119 119 17503 1 . LYS 120 120 17503 1 . VAL 121 121 17503 1 . LYS 122 122 17503 1 . LYS 123 123 17503 1 . ILE 124 124 17503 1 . LYS 125 125 17503 1 . ILE 126 126 17503 1 . PRO 127 127 17503 1 . GLN 128 128 17503 1 . PHE 129 129 17503 1 . GLU 130 130 17503 1 . GLU 131 131 17503 1 . TYR 132 132 17503 1 . ASP 133 133 17503 1 . LEU 134 134 17503 1 . LYS 135 135 17503 1 . VAL 136 136 17503 1 . SER 137 137 17503 1 . SER 138 138 17503 1 . PHE 139 139 17503 1 . VAL 140 140 17503 1 . GLY 141 141 17503 1 . TRP 142 142 17503 1 . ASN 143 143 17503 1 . GLU 144 144 17503 1 . LEU 145 145 17503 1 . ALA 146 146 17503 1 . SER 147 147 17503 1 . ASN 148 148 17503 1 . ARG 149 149 17503 1 . LYS 150 150 17503 1 . TYR 151 151 17503 1 . ILE 152 152 17503 1 . ILE 153 153 17503 1 . TYR 154 154 17503 1 . TYR 155 155 17503 1 . ASP 156 156 17503 1 . GLU 157 157 17503 1 . LYS 158 158 17503 1 . LYS 159 159 17503 1 . GLN 160 160 17503 1 . LEU 161 161 17503 1 . LYS 162 162 17503 1 . GLY 163 163 17503 1 . LEU 164 164 17503 1 . TYR 165 165 17503 1 . GLY 166 166 17503 1 . GLU 167 167 17503 1 . ILE 168 168 17503 1 . SER 169 169 17503 1 . ASN 170 170 17503 1 . GLN 171 171 17503 1 . VAL 172 172 17503 1 . VAL 173 173 17503 1 . LYS 174 174 17503 1 . GLY 175 175 17503 1 . PHE 176 176 17503 1 . CYS 177 177 17503 1 . THR 178 178 17503 1 . ILE 179 179 17503 1 . CYS 180 180 17503 1 . ASN 181 181 17503 1 . LYS 182 182 17503 1 . GLU 183 183 17503 1 . SER 184 184 17503 1 . ASN 185 185 17503 1 . VAL 186 186 17503 1 . SER 187 187 17503 1 . LEU 188 188 17503 1 . PHE 189 189 17503 1 . MET 190 190 17503 1 . LYS 191 191 17503 1 . LYS 192 192 17503 1 . SER 193 193 17503 1 . LYS 194 194 17503 1 . THR 195 195 17503 1 . ASN 196 196 17503 1 . SER 197 197 17503 1 . ASP 198 198 17503 1 . GLY 199 199 17503 1 . GLN 200 200 17503 1 . TYR 201 201 17503 1 . VAL 202 202 17503 1 . LYS 203 203 17503 1 . LYS 204 204 17503 1 . GLY 205 205 17503 1 . ASP 206 206 17503 1 . TYR 207 207 17503 1 . ILE 208 208 17503 1 . CYS 209 209 17503 1 . ARG 210 210 17503 1 . ASP 211 211 17503 1 . SER 212 212 17503 1 . ILE 213 213 17503 1 . HIS 214 214 17503 1 . CYS 215 215 17503 1 . ASN 216 216 17503 1 . LYS 217 217 17503 1 . GLN 218 218 17503 1 . LEU 219 219 17503 1 . THR 220 220 17503 1 . ASP 221 221 17503 1 . ILE 222 222 17503 1 . ASN 223 223 17503 1 . GLN 224 224 17503 1 . PHE 225 225 17503 1 . TYR 226 226 17503 1 . ASN 227 227 17503 1 . PHE 228 228 17503 1 . ILE 229 229 17503 1 . ASP 230 230 17503 1 . LYS 231 231 17503 1 . LEU 232 232 17503 1 . ASP 233 233 17503 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 17503 _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 $fusb . 1280 organism . 'Staphylococcus aureus' firmicutes . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . . . . fusB . . . . 17503 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 17503 _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 $fusb . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'BL21 (DE3) Rosetta' . . . . . . . . . . . . . . . pET-28a-fusB . . . . . . 17503 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_FusB_1 _Sample.Sf_category sample _Sample.Sf_framecode FusB_1 _Sample.Entry_ID 17503 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 fusb '[[U-95% 13C; U-95% 15N; U-95% 2H]]' . . 1 $fusb . . 0.3 . . mM . . . . 17503 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17503 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17503 1 4 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 17503 1 5 NaCl 'natural abundance' . . . . . . 300 . . mM . . . . 17503 1 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17503 1 stop_ save_ save_15N-val-FusB _Sample.Sf_category sample _Sample.Sf_framecode 15N-val-FusB _Sample.Entry_ID 17503 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 fusb [U-15N]-Val . . 1 $fusb . . 0.78 . . mM . . . . 17503 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17503 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17503 2 4 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 17503 2 5 NaCl 'natural abundance' . . . . . . 300 . . mM . . . . 17503 2 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17503 2 stop_ save_ save_15N-ile-FusB _Sample.Sf_category sample _Sample.Sf_framecode 15N-ile-FusB _Sample.Entry_ID 17503 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 fusb [U-15N]-Ile . . 1 $fusb . . 0.72 . . mM . . . . 17503 3 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17503 3 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17503 3 4 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 17503 3 5 NaCl 'natural abundance' . . . . . . 300 . . mM . . . . 17503 3 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17503 3 stop_ save_ save_15N-tyr-FusB _Sample.Sf_category sample _Sample.Sf_framecode 15N-tyr-FusB _Sample.Entry_ID 17503 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 fusb [U-15N]-Tyr . . 1 $fusb . . 0.68 . . mM . . . . 17503 4 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17503 4 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17503 4 4 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 17503 4 5 NaCl 'natural abundance' . . . . . . 300 . . mM . . . . 17503 4 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17503 4 stop_ save_ save_15N-leu-FusB _Sample.Sf_category sample _Sample.Sf_framecode 15N-leu-FusB _Sample.Entry_ID 17503 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 fusb [U-15N]-Leu . . 1 $fusb . . 0.8 . . mM . . . . 17503 5 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17503 5 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17503 5 4 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 17503 5 5 NaCl 'natural abundance' . . . . . . 300 . . mM . . . . 17503 5 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17503 5 stop_ save_ ####################### # Sample conditions # ####################### save_FusB_buffer _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode FusB_buffer _Sample_condition_list.Entry_ID 17503 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM TRis-HCl, 300 mM NaCl, 1 mM DTT' 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' 0.300 . M 17503 1 pH 8.000 . pH 17503 1 pressure 1.000 . atm 17503 1 temperature 298.0 . K 17503 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis_1.0 _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis_1.0 _Software.Entry_ID 17503 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 1.0 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 17503 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 17503 1 stop_ save_ save_CcpNmr_Analysis_2.1 _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis_2.1 _Software.Entry_ID 17503 _Software.ID 2 _Software.Name ANALYSIS _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 17503 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 17503 2 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 17503 _Software.ID 3 _Software.Name NMRPipe _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Frank Delaglio, Stephan Grzesiek, Guang Zhu, Geerten W. Vuister, John Pfeifer, and Ad Bax' 'Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda MD 20892 USA' http://spin.niddk.nih.gov/NMRPipe/ 17503 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'processing spectra' 17503 3 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 17503 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 749 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17503 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17503 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17503 _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 spectrometer_1 Varian UnityInova . 749 . . . 17503 1 2 spectrometer_2 Varian UnityInova . 600 . . . 17503 1 3 spectrometer_3 Varian UnityInova . 500 . . . 17503 1 stop_ save_ save_750_cryo _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 750_cryo _NMR_spectrometer_probe.Entry_ID 17503 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer varian _NMR_spectrometer_probe.Model 'cryoprobe gen1' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 0.5 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 17503 1 stop_ save_ save_500 _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 500 _NMR_spectrometer_probe.Entry_ID 17503 _NMR_spectrometer_probe.ID 2 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer varian _NMR_spectrometer_probe.Model 'room temperature probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 0.5 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 17503 2 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17503 _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 '3D HNCA' no . . . . . . . . . . 1 $FusB_1 isotropic . . 1 $FusB_buffer . . . 1 $spectrometer_1 1 $750_cryo . . . . . . . . . . . . . . 17503 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $FusB_1 isotropic . . 1 $FusB_buffer . . . 1 $spectrometer_1 1 $750_cryo . . . . . . . . . . . . . . 17503 1 3 'hncaco (H[N[ca[CO]]])' no . . . . . . . . . . 1 $FusB_1 isotropic . . 1 $FusB_buffer . . . 1 $spectrometer_1 1 $750_cryo . . . . . . . . . . . . . . 17503 1 4 '3D HNCO' no . . . . . . . . . . 1 $FusB_1 isotropic . . 1 $FusB_buffer . . . 1 $spectrometer_1 1 $750_cryo . . . . . . . . . . . . . . 17503 1 5 '3D HNCACB' no . . . . . . . . . . 1 $FusB_1 isotropic . . 1 $FusB_buffer . . . 1 $spectrometer_1 1 $750_cryo . . . . . . . . . . . . . . 17503 1 6 'hncocacb (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 1 $FusB_1 isotropic . . 1 $FusB_buffer . . . 1 $spectrometer_1 1 $750_cryo . . . . . . . . . . . . . . 17503 1 7 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $FusB_1 isotropic . . 1 $FusB_buffer . . . 1 $spectrometer_1 1 $750_cryo . . . . . . . . . . . . . . 17503 1 8 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 2 $15N-val-FusB isotropic . . 1 $FusB_buffer . . . 2 $spectrometer_2 2 $500 . . . . . . . . . . . . . . 17503 1 9 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 3 $15N-ile-FusB isotropic . . 1 $FusB_buffer . . . 3 $spectrometer_3 2 $500 . . . . . . . . . . . . . . 17503 1 10 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 4 $15N-tyr-FusB isotropic . . 1 $FusB_buffer . . . 3 $spectrometer_3 2 $500 . . . . . . . . . . . . . . 17503 1 11 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 5 $15N-leu-FusB isotropic . . 1 $FusB_buffer . . . 2 $spectrometer_2 2 $500 . . . . . . . . . . . . . . 17503 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 17503 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.25144953 . . . . . . . . . 17503 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.00000000 . . . . . . . . . 17503 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 17503 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 17503 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $FusB_buffer _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 '3D HNCA' 1 $FusB_1 isotropic 17503 1 2 '3D HN(CO)CA' 1 $FusB_1 isotropic 17503 1 3 'hncaco (H[N[ca[CO]]])' 1 $FusB_1 isotropic 17503 1 4 '3D HNCO' 1 $FusB_1 isotropic 17503 1 5 '3D HNCACB' 1 $FusB_1 isotropic 17503 1 6 'hncocacb (H[N[co[{CA|ca[C]}]]])' 1 $FusB_1 isotropic 17503 1 7 '2D 1H-15N HSQC/HMQC' 1 $FusB_1 isotropic 17503 1 8 '2D 1H-15N HSQC/HMQC' 2 $15N-val-FusB isotropic 17503 1 9 '2D 1H-15N HSQC/HMQC' 3 $15N-ile-FusB isotropic 17503 1 10 '2D 1H-15N HSQC/HMQC' 4 $15N-tyr-FusB isotropic 17503 1 11 '2D 1H-15N HSQC/HMQC' 5 $15N-leu-FusB isotropic 17503 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 13 13 GLY CA C 13 44.820 0.037 . 1 . 985 . . -7 GLY CA . 17503 1 2 . 1 1 14 14 LEU H H 1 8.025 0.008 . 1 . 462 . . -6 LEU H . 17503 1 3 . 1 1 14 14 LEU CA C 13 54.674 0.011 . 1 . 979 . . -6 LEU CA . 17503 1 4 . 1 1 14 14 LEU CB C 13 41.214 0.075 . 1 . 978 . . -6 LEU CB . 17503 1 5 . 1 1 14 14 LEU N N 15 121.257 0.036 . 1 . 461 . . -6 LEU N . 17503 1 6 . 1 1 15 15 VAL H H 1 8.049 0.023 . 1 . 93 . . -5 VAL H . 17503 1 7 . 1 1 15 15 VAL C C 13 174.456 0.019 . 1 . 983 . . -5 VAL C . 17503 1 8 . 1 1 15 15 VAL CA C 13 59.290 0.017 . 1 . 980 . . -5 VAL CA . 17503 1 9 . 1 1 15 15 VAL CB C 13 31.616 0.041 . 1 . 982 . . -5 VAL CB . 17503 1 10 . 1 1 15 15 VAL N N 15 122.179 0.159 . 1 . 94 . . -5 VAL N . 17503 1 11 . 1 1 22 22 LYS H H 1 8.338 0.008 . 1 . 85 . . 2 LYS H . 17503 1 12 . 1 1 22 22 LYS C C 13 177.581 0.044 . 1 . 928 . . 2 LYS C . 17503 1 13 . 1 1 22 22 LYS CA C 13 56.080 0.067 . 1 . 566 . . 2 LYS CA . 17503 1 14 . 1 1 22 22 LYS CB C 13 32.684 0.055 . 1 . 929 . . 2 LYS CB . 17503 1 15 . 1 1 22 22 LYS N N 15 122.404 0.026 . 1 . 86 . . 2 LYS N . 17503 1 16 . 1 1 23 23 THR H H 1 8.321 0.004 . 1 . 243 . . 3 THR H . 17503 1 17 . 1 1 23 23 THR CA C 13 61.871 0.009 . 1 . 559 . . 3 THR CA . 17503 1 18 . 1 1 23 23 THR CB C 13 69.012 0.022 . 1 . 558 . . 3 THR CB . 17503 1 19 . 1 1 23 23 THR N N 15 117.992 0.047 . 1 . 567 . . 3 THR N . 17503 1 20 . 1 1 24 24 MET H H 1 8.092 0.005 . 1 . 99 . . 4 MET H . 17503 1 21 . 1 1 24 24 MET C C 13 175.343 0.001 . 1 . 561 . . 4 MET C . 17503 1 22 . 1 1 24 24 MET CB C 13 33.798 0.012 . 1 . 560 . . 4 MET CB . 17503 1 23 . 1 1 24 24 MET N N 15 121.792 0.029 . 1 . 100 . . 4 MET N . 17503 1 24 . 1 1 25 25 ILE H H 1 8.527 0.008 . 1 . 311 . . 5 ILE H . 17503 1 25 . 1 1 25 25 ILE C C 13 173.883 0.022 . 1 . 564 . . 5 ILE C . 17503 1 26 . 1 1 25 25 ILE CA C 13 58.605 0.007 . 1 . 568 . . 5 ILE CA . 17503 1 27 . 1 1 25 25 ILE CB C 13 40.637 0.082 . 1 . 563 . . 5 ILE CB . 17503 1 28 . 1 1 25 25 ILE N N 15 114.511 0.014 . 1 . 312 . . 5 ILE N . 17503 1 29 . 1 1 26 26 TYR H H 1 8.612 0.006 . 1 . 225 . . 6 TYR H . 17503 1 30 . 1 1 26 26 TYR C C 13 175.975 0.020 . 1 . 919 . . 6 TYR C . 17503 1 31 . 1 1 26 26 TYR CA C 13 56.951 0.036 . 1 . 918 . . 6 TYR CA . 17503 1 32 . 1 1 26 26 TYR CB C 13 37.912 0.050 . 1 . 920 . . 6 TYR CB . 17503 1 33 . 1 1 26 26 TYR N N 15 118.544 0.025 . 1 . 226 . . 6 TYR N . 17503 1 34 . 1 1 27 27 PRO C C 13 177.372 0.032 . 1 . 930 . . 7 PRO C . 17503 1 35 . 1 1 27 27 PRO CA C 13 66.727 0.024 . 1 . 925 . . 7 PRO CA . 17503 1 36 . 1 1 28 28 HIS H H 1 8.390 0.007 . 1 . 419 . . 8 HIS H . 17503 1 37 . 1 1 28 28 HIS C C 13 176.965 0.008 . 1 . 923 . . 8 HIS C . 17503 1 38 . 1 1 28 28 HIS CA C 13 59.177 0.054 . 1 . 921 . . 8 HIS CA . 17503 1 39 . 1 1 28 28 HIS CB C 13 27.863 0.103 . 1 . 922 . . 8 HIS CB . 17503 1 40 . 1 1 28 28 HIS N N 15 111.709 0.066 . 1 . 420 . . 8 HIS N . 17503 1 41 . 1 1 29 29 GLN H H 1 6.766 0.006 . 1 . 227 . . 9 GLN H . 17503 1 42 . 1 1 29 29 GLN C C 13 178.435 0.027 . 1 . 924 . . 9 GLN C . 17503 1 43 . 1 1 29 29 GLN CA C 13 57.241 0.029 . 1 . 926 . . 9 GLN CA . 17503 1 44 . 1 1 29 29 GLN CB C 13 28.120 0.058 . 1 . 927 . . 9 GLN CB . 17503 1 45 . 1 1 29 29 GLN N N 15 118.562 0.027 . 1 . 228 . . 9 GLN N . 17503 1 46 . 1 1 30 30 TYR H H 1 7.911 0.01 . 1 . 1008 . . 10 TYR H . 17503 1 47 . 1 1 30 30 TYR C C 13 176.677 0.041 . 1 . 573 . . 10 TYR C . 17503 1 48 . 1 1 30 30 TYR CA C 13 61.716 0.059 . 1 . 853 . . 10 TYR CA . 17503 1 49 . 1 1 30 30 TYR CB C 13 37.073 0.006 . 1 . 574 . . 10 TYR CB . 17503 1 50 . 1 1 30 30 TYR N N 15 120.945 0.031 . 1 . 1009 . . 10 TYR N . 17503 1 51 . 1 1 31 31 ASN H H 1 8.658 0.007 . 1 . 249 . . 11 ASN H . 17503 1 52 . 1 1 31 31 ASN C C 13 179.171 0.02 . 1 . 572 . . 11 ASN C . 17503 1 53 . 1 1 31 31 ASN CA C 13 55.382 0.009 . 1 . 570 . . 11 ASN CA . 17503 1 54 . 1 1 31 31 ASN CB C 13 36.106 0.034 . 1 . 571 . . 11 ASN CB . 17503 1 55 . 1 1 31 31 ASN N N 15 117.947 0.02 . 1 . 250 . . 11 ASN N . 17503 1 56 . 1 1 32 32 TYR H H 1 8.344 0.006 . 1 . 75 . . 12 TYR H . 17503 1 57 . 1 1 32 32 TYR C C 13 177.520 0.01 . 1 . 576 . . 12 TYR C . 17503 1 58 . 1 1 32 32 TYR CA C 13 61.927 0.032 . 1 . 575 . . 12 TYR CA . 17503 1 59 . 1 1 32 32 TYR CB C 13 36.993 0.186 . 1 . 1047 . . 12 TYR CB . 17503 1 60 . 1 1 32 32 TYR N N 15 122.949 0.027 . 1 . 76 . . 12 TYR N . 17503 1 61 . 1 1 33 33 ILE H H 1 8.519 0.004 . 1 . 458 . . 13 ILE H . 17503 1 62 . 1 1 33 33 ILE C C 13 177.029 0.013 . 1 . 578 . . 13 ILE C . 17503 1 63 . 1 1 33 33 ILE CA C 13 64.861 0.059 . 1 . 577 . . 13 ILE CA . 17503 1 64 . 1 1 33 33 ILE CB C 13 36.026 0.040 . 1 . 1085 . . 13 ILE CB . 17503 1 65 . 1 1 33 33 ILE N N 15 121.909 0.029 . 1 . 457 . . 13 ILE N . 17503 1 66 . 1 1 34 34 ARG H H 1 8.579 0.007 . 1 . 193 . . 14 ARG H . 17503 1 67 . 1 1 34 34 ARG C C 13 177.226 0.001 . 1 . 589 . . 14 ARG C . 17503 1 68 . 1 1 34 34 ARG CA C 13 59.757 0.016 . 1 . 579 . . 14 ARG CA . 17503 1 69 . 1 1 34 34 ARG CB C 13 28.217 0.06 . 1 . 588 . . 14 ARG CB . 17503 1 70 . 1 1 34 34 ARG N N 15 119.460 0.026 . 1 . 194 . . 14 ARG N . 17503 1 71 . 1 1 35 35 SER H H 1 7.710 0.01 . 1 . 337 . . 15 SER H . 17503 1 72 . 1 1 35 35 SER C C 13 177.360 0.011 . 1 . 582 . . 15 SER C . 17503 1 73 . 1 1 35 35 SER CA C 13 61.370 00.015 . 1 . 586 . . 15 SER CA . 17503 1 74 . 1 1 35 35 SER CB C 13 62.048 0.067 . 1 . 581 . . 15 SER CB . 17503 1 75 . 1 1 35 35 SER N N 15 113.473 0.023 . 1 . 338 . . 15 SER N . 17503 1 76 . 1 1 36 36 VAL H H 1 7.941 0.018 . 1 . 583 . . 16 VAL H . 17503 1 77 . 1 1 36 36 VAL C C 13 179.004 0.019 . 1 . 587 . . 16 VAL C . 17503 1 78 . 1 1 36 36 VAL CA C 13 64.986 0.017 . 1 . 585 . . 16 VAL CA . 17503 1 79 . 1 1 36 36 VAL CB C 13 30.367 0.041 . 1 . 580 . . 16 VAL CB . 17503 1 80 . 1 1 36 36 VAL N N 15 120.975 0.249 . 1 . 584 . . 16 VAL N . 17503 1 81 . 1 1 37 37 ILE C C 13 176.941 0.021 . 1 . 854 . . 17 ILE C . 17503 1 82 . 1 1 37 37 ILE CA C 13 65.771 0.021 . 1 . 590 . . 17 ILE CA . 17503 1 83 . 1 1 37 37 ILE CB C 13 36.237 0.040 . 1 . 855 . . 17 ILE CB . 17503 1 84 . 1 1 38 38 LEU H H 1 8.265 0.008 . 1 . 197 . . 18 LEU H . 17503 1 85 . 1 1 38 38 LEU C C 13 180.360 0.001 . 1 . 592 . . 18 LEU C . 17503 1 86 . 1 1 38 38 LEU CA C 13 57.516 0.028 . 1 . 502 . . 18 LEU CA . 17503 1 87 . 1 1 38 38 LEU CB C 13 39.112 0.014 . 1 . 591 . . 18 LEU CB . 17503 1 88 . 1 1 38 38 LEU N N 15 119.417 0.026 . 1 . 198 . . 18 LEU N . 17503 1 89 . 1 1 39 39 ARG H H 1 7.797 0.006 . 1 . 135 . . 19 ARG H . 17503 1 90 . 1 1 39 39 ARG C C 13 178.204 0.014 . 1 . 594 . . 19 ARG C . 17503 1 91 . 1 1 39 39 ARG CA C 13 58.874 0.004 . 1 . 503 . . 19 ARG CA . 17503 1 92 . 1 1 39 39 ARG CB C 13 28.893 0.062 . 1 . 593 . . 19 ARG CB . 17503 1 93 . 1 1 39 39 ARG N N 15 120.723 0.021 . 1 . 136 . . 19 ARG N . 17503 1 94 . 1 1 40 40 LEU H H 1 7.754 0.008 . 1 . 95 . . 20 LEU H . 17503 1 95 . 1 1 40 40 LEU C C 13 176.852 0.035 . 1 . 596 . . 20 LEU C . 17503 1 96 . 1 1 40 40 LEU CA C 13 57.307 0.014 . 1 . 504 . . 20 LEU CA . 17503 1 97 . 1 1 40 40 LEU CB C 13 40.171 0.056 . 1 . 595 . . 20 LEU CB . 17503 1 98 . 1 1 40 40 LEU N N 15 122.020 0.034 . 1 . 96 . . 20 LEU N . 17503 1 99 . 1 1 41 41 LYS H H 1 7.982 0.008 . 1 . 279 . . 21 LYS H . 17503 1 100 . 1 1 41 41 LYS C C 13 178.095 0.026 . 1 . 598 . . 21 LYS C . 17503 1 101 . 1 1 41 41 LYS CA C 13 58.218 0.014 . 1 . 505 . . 21 LYS CA . 17503 1 102 . 1 1 41 41 LYS CB C 13 30.734 0.079 . 1 . 597 . . 21 LYS CB . 17503 1 103 . 1 1 41 41 LYS N N 15 116.527 0.07 . 1 . 280 . . 21 LYS N . 17503 1 104 . 1 1 42 42 ASN H H 1 7.650 0.009 . 1 . 285 . . 22 ASN H . 17503 1 105 . 1 1 42 42 ASN C C 13 178.959 0.017 . 1 . 600 . . 22 ASN C . 17503 1 106 . 1 1 42 42 ASN CA C 13 56.357 0.019 . 1 . 506 . . 22 ASN CA . 17503 1 107 . 1 1 42 42 ASN CB C 13 38.188 0.049 . 1 . 599 . . 22 ASN CB . 17503 1 108 . 1 1 42 42 ASN N N 15 116.116 0.066 . 1 . 286 . . 22 ASN N . 17503 1 109 . 1 1 43 43 VAL H H 1 8.391 0.015 . 1 . 41 . . 23 VAL H . 17503 1 110 . 1 1 43 43 VAL C C 13 177.845 0.007 . 1 . 602 . . 23 VAL C . 17503 1 111 . 1 1 43 43 VAL CA C 13 66.280 0.03 . 1 . 507 . . 23 VAL CA . 17503 1 112 . 1 1 43 43 VAL CB C 13 30.004 0.046 . 1 . 601 . . 23 VAL CB . 17503 1 113 . 1 1 43 43 VAL N N 15 125.156 0.218 . 1 . 42 . . 23 VAL N . 17503 1 114 . 1 1 44 44 TYR H H 1 8.440 0.007 . 1 . 241 . . 24 TYR H . 17503 1 115 . 1 1 44 44 TYR C C 13 178.987 0.015 . 1 . 604 . . 24 TYR C . 17503 1 116 . 1 1 44 44 TYR CA C 13 56.384 0.039 . 1 . 508 . . 24 TYR CA . 17503 1 117 . 1 1 44 44 TYR CB C 13 35.482 0.024 . 1 . 603 . . 24 TYR CB . 17503 1 118 . 1 1 44 44 TYR N N 15 118.178 0.015 . 1 . 242 . . 24 TYR N . 17503 1 119 . 1 1 45 45 LYS H H 1 7.731 0.007 . 1 . 295 . . 25 LYS H . 17503 1 120 . 1 1 45 45 LYS C C 13 178.094 0.028 . 1 . 606 . . 25 LYS C . 17503 1 121 . 1 1 45 45 LYS CA C 13 57.465 0.028 . 1 . 509 . . 25 LYS CA . 17503 1 122 . 1 1 45 45 LYS CB C 13 32.638 0.03 . 1 . 605 . . 25 LYS CB . 17503 1 123 . 1 1 45 45 LYS N N 15 115.963 0.033 . 1 . 296 . . 25 LYS N . 17503 1 124 . 1 1 46 46 THR H H 1 7.808 0.007 . 1 . 441 . . 26 THR H . 17503 1 125 . 1 1 46 46 THR C C 13 174.957 0.014 . 1 . 954 . . 26 THR C . 17503 1 126 . 1 1 46 46 THR CA C 13 62.327 0.011 . 1 . 510 . . 26 THR CA . 17503 1 127 . 1 1 46 46 THR CB C 13 71.299 0.063 . 1 . 607 . . 26 THR CB . 17503 1 128 . 1 1 46 46 THR N N 15 106.894 0.029 . 1 . 442 . . 26 THR N . 17503 1 129 . 1 1 47 47 VAL H H 1 8.601 0.024 . 1 . 43 . . 27 VAL H . 17503 1 130 . 1 1 47 47 VAL C C 13 174.918 0.019 . 1 . 608 . . 27 VAL C . 17503 1 131 . 1 1 47 47 VAL CA C 13 62.589 0.017 . 1 . 511 . . 27 VAL CA . 17503 1 132 . 1 1 47 47 VAL CB C 13 30.704 0.041 . 1 . 609 . . 27 VAL CB . 17503 1 133 . 1 1 47 47 VAL N N 15 124.854 0.227 . 1 . 44 . . 27 VAL N . 17503 1 134 . 1 1 51 51 GLU H H 1 8.518 0.007 . 1 . 217 . . 31 GLU H . 17503 1 135 . 1 1 51 51 GLU C C 13 179.041 0.054 . 1 . 611 . . 31 GLU C . 17503 1 136 . 1 1 51 51 GLU CA C 13 58.735 0.054 . 1 . 513 . . 31 GLU CA . 17503 1 137 . 1 1 51 51 GLU CB C 13 27.694 0.051 . 1 . 610 . . 31 GLU CB . 17503 1 138 . 1 1 51 51 GLU N N 15 118.872 0.023 . 1 . 218 . . 31 GLU N . 17503 1 139 . 1 1 52 52 THR H H 1 7.741 0.007 . 1 . 263 . . 32 THR H . 17503 1 140 . 1 1 52 52 THR C C 13 176.293 0.007 . 1 . 613 . . 32 THR C . 17503 1 141 . 1 1 52 52 THR CA C 13 66.159 0.025 . 1 . 512 . . 32 THR CA . 17503 1 142 . 1 1 52 52 THR CB C 13 67.428 0.115 . 1 . 612 . . 32 THR CB . 17503 1 143 . 1 1 52 52 THR N N 15 117.530 0.029 . 1 . 264 . . 32 THR N . 17503 1 144 . 1 1 53 53 VAL H H 1 7.722 0.018 . 1 . 173 . . 33 VAL H . 17503 1 145 . 1 1 53 53 VAL C C 13 177.159 0.033 . 1 . 615 . . 33 VAL C . 17503 1 146 . 1 1 53 53 VAL CA C 13 67.055 0.018 . 1 . 514 . . 33 VAL CA . 17503 1 147 . 1 1 53 53 VAL CB C 13 30.561 0.047 . 1 . 614 . . 33 VAL CB . 17503 1 148 . 1 1 53 53 VAL N N 15 120.071 0.25 . 1 . 174 . . 33 VAL N . 17503 1 149 . 1 1 54 54 LYS H H 1 7.758 0.007 . 1 . 235 . . 34 LYS H . 17503 1 150 . 1 1 54 54 LYS C C 13 179.875 0.026 . 1 . 617 . . 34 LYS C . 17503 1 151 . 1 1 54 54 LYS CA C 13 59.000 0.025 . 1 . 515 . . 34 LYS CA . 17503 1 152 . 1 1 54 54 LYS CB C 13 31.244 0.054 . 1 . 616 . . 34 LYS CB . 17503 1 153 . 1 1 54 54 LYS N N 15 118.253 0.058 . 1 . 236 . . 34 LYS N . 17503 1 154 . 1 1 55 55 VAL H H 1 7.768 0.02 . 1 . 153 . . 35 VAL H . 17503 1 155 . 1 1 55 55 VAL C C 13 178.704 0.024 . 1 . 619 . . 35 VAL C . 17503 1 156 . 1 1 55 55 VAL CA C 13 66.134 0.017 . 1 . 516 . . 35 VAL CA . 17503 1 157 . 1 1 55 55 VAL CB C 13 30.846 0.041 . 1 . 618 . . 35 VAL CB . 17503 1 158 . 1 1 55 55 VAL N N 15 120.474 0.235 . 1 . 154 . . 35 VAL N . 17503 1 159 . 1 1 56 56 ILE H H 1 7.980 0.006 . 1 . 127 . . 36 ILE H . 17503 1 160 . 1 1 56 56 ILE C C 13 180.808 0.011 . 1 . 621 . . 36 ILE C . 17503 1 161 . 1 1 56 56 ILE CA C 13 63.703 0.053 . 1 . 517 . . 36 ILE CA . 17503 1 162 . 1 1 56 56 ILE CB C 13 36.308 0.018 . 1 . 620 . . 36 ILE CB . 17503 1 163 . 1 1 56 56 ILE N N 15 120.926 0.025 . 1 . 128 . . 36 ILE N . 17503 1 164 . 1 1 57 57 GLN H H 1 9.287 0.005 . 1 . 53 . . 37 GLN H . 17503 1 165 . 1 1 57 57 GLN C C 13 177.918 0.06 . 1 . 623 . . 37 GLN C . 17503 1 166 . 1 1 57 57 GLN CA C 13 60.308 0.011 . 1 . 518 . . 37 GLN CA . 17503 1 167 . 1 1 57 57 GLN CB C 13 28.370 0.067 . 1 . 622 . . 37 GLN CB . 17503 1 168 . 1 1 57 57 GLN N N 15 123.710 0.032 . 1 . 54 . . 37 GLN N . 17503 1 169 . 1 1 58 58 SER H H 1 8.131 0.008 . 1 . 309 . . 38 SER H . 17503 1 170 . 1 1 58 58 SER C C 13 176.874 0.009 . 1 . 625 . . 38 SER C . 17503 1 171 . 1 1 58 58 SER CA C 13 61.520 0.02 . 1 . 519 . . 38 SER CA . 17503 1 172 . 1 1 58 58 SER CB C 13 62.082 0.078 . 1 . 624 . . 38 SER CB . 17503 1 173 . 1 1 58 58 SER N N 15 114.695 0.022 . 1 . 310 . . 38 SER N . 17503 1 174 . 1 1 59 59 GLU H H 1 8.498 0.009 . 1 . 97 . . 39 GLU H . 17503 1 175 . 1 1 59 59 GLU C C 13 178.952 0.024 . 1 . 627 . . 39 GLU C . 17503 1 176 . 1 1 59 59 GLU CA C 13 59.117 0.034 . 1 . 520 . . 39 GLU CA . 17503 1 177 . 1 1 59 59 GLU CB C 13 29.140 0.146 . 1 . 626 . . 39 GLU CB . 17503 1 178 . 1 1 59 59 GLU N N 15 121.782 0.066 . 1 . 98 . . 39 GLU N . 17503 1 179 . 1 1 60 60 THR H H 1 8.278 0.007 . 1 . 293 . . 40 THR H . 17503 1 180 . 1 1 60 60 THR C C 13 175.295 0.023 . 1 . 629 . . 40 THR C . 17503 1 181 . 1 1 60 60 THR CA C 13 67.113 0.031 . 1 . 521 . . 40 THR CA . 17503 1 182 . 1 1 60 60 THR CB C 13 67.814 0.005 . 1 . 628 . . 40 THR CB . 17503 1 183 . 1 1 60 60 THR N N 15 115.955 0.038 . 1 . 294 . . 40 THR N . 17503 1 184 . 1 1 61 61 TYR H H 1 8.486 0.005 . 1 . 103 . . 41 TYR H . 17503 1 185 . 1 1 61 61 TYR C C 13 177.751 0.022 . 1 . 631 . . 41 TYR C . 17503 1 186 . 1 1 61 61 TYR CA C 13 61.925 0.029 . 1 . 523 . . 41 TYR CA . 17503 1 187 . 1 1 61 61 TYR CB C 13 37.759 0.016 . 1 . 630 . . 41 TYR CB . 17503 1 188 . 1 1 61 61 TYR N N 15 121.675 0.05 . 1 . 104 . . 41 TYR N . 17503 1 189 . 1 1 62 62 ASN H H 1 8.507 0.007 . 1 . 269 . . 42 ASN H . 17503 1 190 . 1 1 62 62 ASN C C 13 177.508 0.032 . 1 . 633 . . 42 ASN C . 17503 1 191 . 1 1 62 62 ASN CA C 13 56.194 0.02 . 1 . 522 . . 42 ASN CA . 17503 1 192 . 1 1 62 62 ASN CB C 13 37.484 0.007 . 1 . 632 . . 42 ASN CB . 17503 1 193 . 1 1 62 62 ASN N N 15 117.091 0.02 . 1 . 270 . . 42 ASN N . 17503 1 194 . 1 1 63 63 ASP H H 1 8.534 0.006 . 1 . 131 . . 43 ASP H . 17503 1 195 . 1 1 63 63 ASP C C 13 178.831 0.014 . 1 . 635 . . 43 ASP C . 17503 1 196 . 1 1 63 63 ASP CA C 13 57.010 0.034 . 1 . 524 . . 43 ASP CA . 17503 1 197 . 1 1 63 63 ASP CB C 13 40.373 0.147 . 1 . 634 . . 43 ASP CB . 17503 1 198 . 1 1 63 63 ASP N N 15 120.940 0.028 . 1 . 132 . . 43 ASP N . 17503 1 199 . 1 1 64 64 ILE H H 1 7.939 0.008 . 1 . 267 . . 44 ILE H . 17503 1 200 . 1 1 64 64 ILE C C 13 177.591 0.043 . 1 . 637 . . 44 ILE C . 17503 1 201 . 1 1 64 64 ILE CA C 13 65.421 0.022 . 1 . 525 . . 44 ILE CA . 17503 1 202 . 1 1 64 64 ILE CB C 13 36.553 0.040 . 1 . 636 . . 44 ILE CB . 17503 1 203 . 1 1 64 64 ILE N N 15 117.401 0.024 . 1 . 268 . . 44 ILE N . 17503 1 204 . 1 1 65 65 ASN H H 1 8.314 0.007 . 1 . 257 . . 45 ASN H . 17503 1 205 . 1 1 65 65 ASN C C 13 177.688 0.023 . 1 . 639 . . 45 ASN C . 17503 1 206 . 1 1 65 65 ASN CA C 13 56.558 0.019 . 1 . 526 . . 45 ASN CA . 17503 1 207 . 1 1 65 65 ASN CB C 13 38.753 0.033 . 1 . 638 . . 45 ASN CB . 17503 1 208 . 1 1 65 65 ASN N N 15 117.700 0.026 . 1 . 258 . . 45 ASN N . 17503 1 209 . 1 1 66 66 GLU H H 1 8.324 0.007 . 1 . 470 . . 46 GLU H . 17503 1 210 . 1 1 66 66 GLU C C 13 178.618 0.033 . 1 . 641 . . 46 GLU C . 17503 1 211 . 1 1 66 66 GLU CA C 13 58.478 0.025 . 1 . 527 . . 46 GLU CA . 17503 1 212 . 1 1 66 66 GLU CB C 13 28.648 0.016 . 1 . 640 . . 46 GLU CB . 17503 1 213 . 1 1 66 66 GLU N N 15 118.128 0.033 . 1 . 469 . . 46 GLU N . 17503 1 214 . 1 1 67 67 ILE H H 1 7.563 0.008 . 1 . 207 . . 47 ILE H . 17503 1 215 . 1 1 67 67 ILE C C 13 176.994 0.014 . 1 . 643 . . 47 ILE C . 17503 1 216 . 1 1 67 67 ILE CA C 13 63.601 0.038 . 1 . 528 . . 47 ILE CA . 17503 1 217 . 1 1 67 67 ILE CB C 13 36.852 0.022 . 1 . 642 . . 47 ILE CB . 17503 1 218 . 1 1 67 67 ILE N N 15 119.061 0.02 . 1 . 208 . . 47 ILE N . 17503 1 219 . 1 1 68 68 PHE H H 1 7.600 0.009 . 1 . 305 . . 48 PHE H . 17503 1 220 . 1 1 68 68 PHE C C 13 177.792 0.033 . 1 . 645 . . 48 PHE C . 17503 1 221 . 1 1 68 68 PHE CA C 13 60.701 0.021 . 1 . 529 . . 48 PHE CA . 17503 1 222 . 1 1 68 68 PHE CB C 13 39.538 0.026 . 1 . 644 . . 48 PHE CB . 17503 1 223 . 1 1 68 68 PHE N N 15 114.852 0.011 . 1 . 306 . . 48 PHE N . 17503 1 224 . 1 1 69 69 GLY H H 1 8.246 0.001 . 1 . 431 . . 49 GLY H . 17503 1 225 . 1 1 69 69 GLY C C 13 173.897 0.007 . 1 . 646 . . 49 GLY C . 17503 1 226 . 1 1 69 69 GLY CA C 13 46.245 0.013 . 1 . 530 . . 49 GLY CA . 17503 1 227 . 1 1 69 69 GLY N N 15 109.402 0.028 . 1 . 432 . . 49 GLY N . 17503 1 228 . 1 1 70 70 HIS H H 1 7.888 0.006 . 1 . 129 . . 50 HIS H . 17503 1 229 . 1 1 70 70 HIS CA C 13 55.310 0.011 . 1 . 531 . . 50 HIS CA . 17503 1 230 . 1 1 70 70 HIS CB C 13 30.903 0.061 . 1 . 647 . . 50 HIS CB . 17503 1 231 . 1 1 70 70 HIS N N 15 120.955 0.008 . 1 . 130 . . 50 HIS N . 17503 1 232 . 1 1 71 71 ILE H H 1 8.044 0.007 . 1 . 117 . . 51 ILE H . 17503 1 233 . 1 1 71 71 ILE C C 13 174.365 0.033 . 1 . 649 . . 51 ILE C . 17503 1 234 . 1 1 71 71 ILE CA C 13 59.501 0.008 . 1 . 532 . . 51 ILE CA . 17503 1 235 . 1 1 71 71 ILE CB C 13 37.439 0.115 . 1 . 648 . . 51 ILE CB . 17503 1 236 . 1 1 71 71 ILE N N 15 121.235 0.03 . 1 . 118 . . 51 ILE N . 17503 1 237 . 1 1 72 72 ASP H H 1 7.058 0.005 . 1 . 73 . . 52 ASP H . 17503 1 238 . 1 1 72 72 ASP C C 13 175.876 0.041 . 1 . 651 . . 52 ASP C . 17503 1 239 . 1 1 72 72 ASP CA C 13 52.056 0.006 . 1 . 533 . . 52 ASP CA . 17503 1 240 . 1 1 72 72 ASP CB C 13 41.273 0.104 . 1 . 650 . . 52 ASP CB . 17503 1 241 . 1 1 72 72 ASP N N 15 123.058 0.024 . 1 . 74 . . 52 ASP N . 17503 1 242 . 1 1 73 73 ASP H H 1 8.349 0.008 . 1 . 265 . . 53 ASP H . 17503 1 243 . 1 1 73 73 ASP C C 13 178.265 0.078 . 1 . 955 . . 53 ASP C . 17503 1 244 . 1 1 73 73 ASP CA C 13 57.139 0.032 . 1 . 534 . . 53 ASP CA . 17503 1 245 . 1 1 73 73 ASP CB C 13 40.295 0.341 . 1 . 652 . . 53 ASP CB . 17503 1 246 . 1 1 73 73 ASP N N 15 117.418 0.04 . 1 . 266 . . 53 ASP N . 17503 1 247 . 1 1 74 74 ASP H H 1 8.218 0.008 . 1 . 183 . . 54 ASP H . 17503 1 248 . 1 1 74 74 ASP C C 13 179.379 0.296 . 1 . 675 . . 54 ASP C . 17503 1 249 . 1 1 74 74 ASP CA C 13 56.599 0.043 . 1 . 544 . . 54 ASP CA . 17503 1 250 . 1 1 74 74 ASP CB C 13 39.966 0.072 . 1 . 674 . . 54 ASP CB . 17503 1 251 . 1 1 74 74 ASP N N 15 119.672 0.024 . 1 . 184 . . 54 ASP N . 17503 1 252 . 1 1 75 75 ILE H H 1 8.557 0.008 . 1 . 69 . . 55 ILE H . 17503 1 253 . 1 1 75 75 ILE C C 13 177.802 0.035 . 1 . 678 . . 55 ILE C . 17503 1 254 . 1 1 75 75 ILE CA C 13 63.984 0.023 . 1 . 545 . . 55 ILE CA . 17503 1 255 . 1 1 75 75 ILE CB C 13 36.469 0.056 . 1 . 677 . . 55 ILE CB . 17503 1 256 . 1 1 75 75 ILE N N 15 123.183 0.097 . 1 . 70 . . 55 ILE N . 17503 1 257 . 1 1 76 76 GLU H H 1 8.492 0.007 . 1 . 123 . . 56 GLU H . 17503 1 258 . 1 1 76 76 GLU C C 13 179.005 0.018 . 1 . 679 . . 56 GLU C . 17503 1 259 . 1 1 76 76 GLU CA C 13 59.825 0.004 . 1 . 546 . . 56 GLU CA . 17503 1 260 . 1 1 76 76 GLU N N 15 121.201 0.058 . 1 . 124 . . 56 GLU N . 17503 1 261 . 1 1 77 77 GLU H H 1 8.010 0.008 . 1 . 245 . . 57 GLU H . 17503 1 262 . 1 1 77 77 GLU C C 13 179.048 0.325 . 1 . 680 . . 57 GLU C . 17503 1 263 . 1 1 77 77 GLU CA C 13 59.001 0.039 . 1 . 547 . . 57 GLU CA . 17503 1 264 . 1 1 77 77 GLU CB C 13 28.292 0.006 . 1 . 809 . . 57 GLU CB . 17503 1 265 . 1 1 77 77 GLU N N 15 118.024 0.023 . 1 . 246 . . 57 GLU N . 17503 1 266 . 1 1 79 79 LEU H H 1 8.487 0.007 . 1 . 133 . . 59 LEU H . 17503 1 267 . 1 1 79 79 LEU C C 13 178.492 0.002 . 1 . 657 . . 59 LEU C . 17503 1 268 . 1 1 79 79 LEU CA C 13 57.552 0.034 . 1 . 653 . . 59 LEU CA . 17503 1 269 . 1 1 79 79 LEU CB C 13 39.957 0.037 . 1 . 655 . . 59 LEU CB . 17503 1 270 . 1 1 79 79 LEU N N 15 120.851 0.11 . 1 . 134 . . 59 LEU N . 17503 1 271 . 1 1 80 80 LYS H H 1 7.853 0.008 . 1 . 237 . . 60 LYS H . 17503 1 272 . 1 1 80 80 LYS C C 13 180.385 0.02 . 1 . 656 . . 60 LYS C . 17503 1 273 . 1 1 80 80 LYS CA C 13 59.558 0.034 . 1 . 535 . . 60 LYS CA . 17503 1 274 . 1 1 80 80 LYS CB C 13 31.212 0.037 . 1 . 654 . . 60 LYS CB . 17503 1 275 . 1 1 80 80 LYS N N 15 118.217 0.026 . 1 . 238 . . 60 LYS N . 17503 1 276 . 1 1 81 81 VAL H H 1 7.522 0.02 . 1 . 137 . . 61 VAL H . 17503 1 277 . 1 1 81 81 VAL C C 13 178.516 0.017 . 1 . 658 . . 61 VAL C . 17503 1 278 . 1 1 81 81 VAL CA C 13 65.630 0.008 . 1 . 536 . . 61 VAL CA . 17503 1 279 . 1 1 81 81 VAL CB C 13 30.679 0.005 . 1 . 1048 . . 61 VAL CB . 17503 1 280 . 1 1 81 81 VAL N N 15 120.815 0.251 . 1 . 138 . . 61 VAL N . 17503 1 281 . 1 1 82 82 LEU H H 1 7.771 0.007 . 1 . 289 . . 62 LEU H . 17503 1 282 . 1 1 82 82 LEU C C 13 177.527 0.004 . 1 . 660 . . 62 LEU C . 17503 1 283 . 1 1 82 82 LEU CA C 13 56.366 0.008 . 1 . 537 . . 62 LEU CA . 17503 1 284 . 1 1 82 82 LEU CB C 13 41.327 0.006 . 1 . 659 . . 62 LEU CB . 17503 1 285 . 1 1 82 82 LEU N N 15 116.103 0.03 . 1 . 290 . . 62 LEU N . 17503 1 286 . 1 1 83 83 MET H H 1 7.561 0.007 . 1 . 319 . . 63 MET H . 17503 1 287 . 1 1 83 83 MET C C 13 174.198 0.018 . 1 . 663 . . 63 MET C . 17503 1 288 . 1 1 83 83 MET CA C 13 53.634 0.012 . 1 . 538 . . 63 MET CA . 17503 1 289 . 1 1 83 83 MET CB C 13 31.833 0.006 . 1 . 662 . . 63 MET CB . 17503 1 290 . 1 1 83 83 MET N N 15 113.991 0.016 . 1 . 320 . . 63 MET N . 17503 1 291 . 1 1 84 84 ASN H H 1 7.399 0.009 . 1 . 169 . . 64 ASN H . 17503 1 292 . 1 1 84 84 ASN C C 13 175.245 0.015 . 1 . 665 . . 64 ASN C . 17503 1 293 . 1 1 84 84 ASN CA C 13 51.353 0.003 . 1 . 539 . . 64 ASN CA . 17503 1 294 . 1 1 84 84 ASN CB C 13 38.829 0.004 . 1 . 664 . . 64 ASN CB . 17503 1 295 . 1 1 84 84 ASN N N 15 120.144 0.015 . 1 . 170 . . 64 ASN N . 17503 1 296 . 1 1 85 85 ILE H H 1 8.036 0.005 . 1 . 91 . . 65 ILE H . 17503 1 297 . 1 1 85 85 ILE C C 13 176.835 0.032 . 1 . 667 . . 65 ILE C . 17503 1 298 . 1 1 85 85 ILE CA C 13 62.574 0.002 . 1 . 540 . . 65 ILE CA . 17503 1 299 . 1 1 85 85 ILE CB C 13 36.433 0.025 . 1 . 666 . . 65 ILE CB . 17503 1 300 . 1 1 85 85 ILE N N 15 122.177 0.045 . 1 . 92 . . 65 ILE N . 17503 1 301 . 1 1 86 86 ARG C C 13 175.151 0.016 . 1 . 669 . . 66 ARG C . 17503 1 302 . 1 1 86 86 ARG CA C 13 54.939 0.02 . 1 . 541 . . 66 ARG CA . 17503 1 303 . 1 1 86 86 ARG CB C 13 27.667 0.058 . 1 . 668 . . 66 ARG CB . 17503 1 304 . 1 1 86 86 ARG N N 15 119.311 0.027 . 1 . 206 . . 66 ARG N . 17503 1 305 . 1 1 87 87 LEU H H 1 7.628 0.004 . 1 . 49 . . 67 LEU H . 17503 1 306 . 1 1 87 87 LEU C C 13 175.692 0.01 . 1 . 671 . . 67 LEU C . 17503 1 307 . 1 1 87 87 LEU CA C 13 56.063 0.008 . 1 . 542 . . 67 LEU CA . 17503 1 308 . 1 1 87 87 LEU CB C 13 41.913 0.058 . 1 . 670 . . 67 LEU CB . 17503 1 309 . 1 1 87 87 LEU N N 15 123.997 0.02 . 1 . 50 . . 67 LEU N . 17503 1 310 . 1 1 88 88 SER H H 1 9.069 0.007 . 1 . 51 . . 68 SER H . 17503 1 311 . 1 1 88 88 SER C C 13 175.189 0.013 . 1 . 673 . . 68 SER C . 17503 1 312 . 1 1 88 88 SER CA C 13 55.787 0.015 . 1 . 543 . . 68 SER CA . 17503 1 313 . 1 1 88 88 SER CB C 13 66.374 0.078 . 1 . 672 . . 68 SER CB . 17503 1 314 . 1 1 88 88 SER N N 15 123.884 0.038 . 1 . 52 . . 68 SER N . 17503 1 315 . 1 1 91 91 GLU H H 1 7.734 0.006 . 1 . 139 . . 71 GLU H . 17503 1 316 . 1 1 91 91 GLU C C 13 179.293 0.024 . 1 . 945 . . 71 GLU C . 17503 1 317 . 1 1 91 91 GLU CA C 13 58.702 0.027 . 1 . 1046 . . 71 GLU CA . 17503 1 318 . 1 1 91 91 GLU CB C 13 28.998 0.054 . 1 . 946 . . 71 GLU CB . 17503 1 319 . 1 1 91 91 GLU N N 15 120.675 0.032 . 1 . 140 . . 71 GLU N . 17503 1 320 . 1 1 92 92 ILE H H 1 8.015 0.008 . 1 . 203 . . 72 ILE H . 17503 1 321 . 1 1 92 92 ILE C C 13 177.125 0.027 . 1 . 947 . . 72 ILE C . 17503 1 322 . 1 1 92 92 ILE CA C 13 65.847 0.006 . 1 . 949 . . 72 ILE CA . 17503 1 323 . 1 1 92 92 ILE CB C 13 36.701 0.002 . 1 . 948 . . 72 ILE CB . 17503 1 324 . 1 1 92 92 ILE N N 15 119.285 0.013 . 1 . 204 . . 72 ILE N . 17503 1 325 . 1 1 93 93 GLU H H 1 8.018 0.005 . 1 . 233 . . 73 GLU H . 17503 1 326 . 1 1 93 93 GLU C C 13 178.761 0.062 . 1 . 989 . . 73 GLU C . 17503 1 327 . 1 1 93 93 GLU CA C 13 58.932 0.04 . 1 . 988 . . 73 GLU CA . 17503 1 328 . 1 1 93 93 GLU N N 15 118.229 0.143 . 1 . 234 . . 73 GLU N . 17503 1 329 . 1 1 94 94 ALA H H 1 7.624 0.008 . 1 . 147 . . 74 ALA H . 17503 1 330 . 1 1 94 94 ALA C C 13 181.284 0.026 . 1 . 682 . . 74 ALA C . 17503 1 331 . 1 1 94 94 ALA CA C 13 54.697 0.015 . 1 . 548 . . 74 ALA CA . 17503 1 332 . 1 1 94 94 ALA CB C 13 17.331 0.031 . 1 . 681 . . 74 ALA CB . 17503 1 333 . 1 1 94 94 ALA N N 15 120.539 0.028 . 1 . 148 . . 74 ALA N . 17503 1 334 . 1 1 95 95 ILE H H 1 8.241 0.008 . 1 . 459 . . 75 ILE H . 17503 1 335 . 1 1 95 95 ILE C C 13 177.456 0.025 . 1 . 683 . . 75 ILE C . 17503 1 336 . 1 1 95 95 ILE CA C 13 64.542 0.034 . 1 . 549 . . 75 ILE CA . 17503 1 337 . 1 1 95 95 ILE CB C 13 36.836 0.016 . 1 . 1049 . . 75 ILE CB . 17503 1 338 . 1 1 95 95 ILE N N 15 121.534 0.032 . 1 . 460 . . 75 ILE N . 17503 1 339 . 1 1 96 96 LEU H H 1 8.745 0.006 . 1 . 215 . . 76 LEU H . 17503 1 340 . 1 1 96 96 LEU C C 13 180.629 0.039 . 1 . 685 . . 76 LEU C . 17503 1 341 . 1 1 96 96 LEU CA C 13 57.880 0.02 . 1 . 550 . . 76 LEU CA . 17503 1 342 . 1 1 96 96 LEU CB C 13 38.843 0.052 . 1 . 684 . . 76 LEU CB . 17503 1 343 . 1 1 96 96 LEU N N 15 118.894 0.027 . 1 . 216 . . 76 LEU N . 17503 1 344 . 1 1 97 97 ASN H H 1 8.218 0.008 . 1 . 231 . . 77 ASN H . 17503 1 345 . 1 1 97 97 ASN C C 13 177.781 0.038 . 1 . 687 . . 77 ASN C . 17503 1 346 . 1 1 97 97 ASN CA C 13 55.730 0.047 . 1 . 551 . . 77 ASN CA . 17503 1 347 . 1 1 97 97 ASN CB C 13 37.733 0.034 . 1 . 686 . . 77 ASN CB . 17503 1 348 . 1 1 97 97 ASN N N 15 118.398 0.021 . 1 . 232 . . 77 ASN N . 17503 1 349 . 1 1 98 98 LYS H H 1 7.936 0.005 . 1 . 87 . . 78 LYS H . 17503 1 350 . 1 1 98 98 LYS C C 13 179.564 0.009 . 1 . 689 . . 78 LYS C . 17503 1 351 . 1 1 98 98 LYS CA C 13 57.877 0.01 . 1 . 552 . . 78 LYS CA . 17503 1 352 . 1 1 98 98 LYS CB C 13 29.303 0.055 . 1 . 688 . . 78 LYS CB . 17503 1 353 . 1 1 98 98 LYS N N 15 122.309 0.04 . 1 . 88 . . 78 LYS N . 17503 1 354 . 1 1 99 99 PHE H H 1 8.799 0.006 . 1 . 277 . . 79 PHE H . 17503 1 355 . 1 1 99 99 PHE C C 13 178.230 0.022 . 1 . 691 . . 79 PHE C . 17503 1 356 . 1 1 99 99 PHE CA C 13 57.986 0.019 . 1 . 553 . . 79 PHE CA . 17503 1 357 . 1 1 99 99 PHE CB C 13 36.401 0.068 . 1 . 690 . . 79 PHE CB . 17503 1 358 . 1 1 99 99 PHE N N 15 116.561 0.021 . 1 . 278 . . 79 PHE N . 17503 1 359 . 1 1 100 100 LEU H H 1 8.034 0.008 . 1 . 187 . . 80 LEU H . 17503 1 360 . 1 1 100 100 LEU C C 13 179.830 0.027 . 1 . 693 . . 80 LEU C . 17503 1 361 . 1 1 100 100 LEU CA C 13 56.940 0.024 . 1 . 554 . . 80 LEU CA . 17503 1 362 . 1 1 100 100 LEU CB C 13 41.117 0.025 . 1 . 692 . . 80 LEU CB . 17503 1 363 . 1 1 100 100 LEU N N 15 119.606 0.025 . 1 . 188 . . 80 LEU N . 17503 1 364 . 1 1 101 101 GLU H H 1 7.740 0.005 . 1 . 471 . . 81 GLU H . 17503 1 365 . 1 1 101 101 GLU C C 13 177.562 0.038 . 1 . 695 . . 81 GLU C . 17503 1 366 . 1 1 101 101 GLU CA C 13 57.950 0.008 . 1 . 555 . . 81 GLU CA . 17503 1 367 . 1 1 101 101 GLU CB C 13 28.042 0.008 . 1 . 694 . . 81 GLU CB . 17503 1 368 . 1 1 101 101 GLU N N 15 117.464 0.034 . 1 . 472 . . 81 GLU N . 17503 1 369 . 1 1 102 102 TYR H H 1 7.816 0.009 . 1 . 475 . . 82 TYR H . 17503 1 370 . 1 1 102 102 TYR C C 13 174.571 0.012 . 1 . 934 . . 82 TYR C . 17503 1 371 . 1 1 102 102 TYR CA C 13 57.668 0.036 . 1 . 556 . . 82 TYR CA . 17503 1 372 . 1 1 102 102 TYR CB C 13 37.842 0.050 . 1 . 696 . . 82 TYR CB . 17503 1 373 . 1 1 102 102 TYR N N 15 116.003 0.096 . 1 . 476 . . 82 TYR N . 17503 1 374 . 1 1 103 103 VAL H H 1 7.193 0.023 . 1 . 464 . . 83 VAL H . 17503 1 375 . 1 1 103 103 VAL C C 13 176.636 0.019 . 1 . 932 . . 83 VAL C . 17503 1 376 . 1 1 103 103 VAL CA C 13 61.045 0.023 . 1 . 933 . . 83 VAL CA . 17503 1 377 . 1 1 103 103 VAL CB C 13 32.187 0.026 . 1 . 931 . . 83 VAL CB . 17503 1 378 . 1 1 103 103 VAL N N 15 119.887 0.242 . 1 . 463 . . 83 VAL N . 17503 1 379 . 1 1 104 104 VAL H H 1 8.423 0.019 . 1 . 7 . . 84 VAL H . 17503 1 380 . 1 1 104 104 VAL C C 13 173.668 0.019 . 1 . 935 . . 84 VAL C . 17503 1 381 . 1 1 104 104 VAL CA C 13 58.616 0.017 . 1 . 501 . . 84 VAL CA . 17503 1 382 . 1 1 104 104 VAL CB C 13 31.617 0.041 . 1 . 936 . . 84 VAL CB . 17503 1 383 . 1 1 104 104 VAL N N 15 130.128 0.31 . 1 . 8 . . 84 VAL N . 17503 1 384 . 1 1 105 105 PRO C C 13 176.141 0.032 . 1 . 963 . . 85 PRO C . 17503 1 385 . 1 1 105 105 PRO CA C 13 61.377 0.024 . 1 . 964 . . 85 PRO CA . 17503 1 386 . 1 1 105 105 PRO CB C 13 31.582 0.069 . 1 . 965 . . 85 PRO CB . 17503 1 387 . 1 1 106 106 PHE H H 1 7.874 0.007 . 1 . 107 . . 86 PHE H . 17503 1 388 . 1 1 106 106 PHE C C 13 175.098 0.025 . 1 . 858 . . 86 PHE C . 17503 1 389 . 1 1 106 106 PHE CA C 13 59.272 0.007 . 1 . 857 . . 86 PHE CA . 17503 1 390 . 1 1 106 106 PHE CB C 13 38.489 0.079 . 1 . 856 . . 86 PHE CB . 17503 1 391 . 1 1 106 106 PHE N N 15 121.581 0.043 . 1 . 108 . . 86 PHE N . 17503 1 392 . 1 1 107 107 GLU H H 1 7.842 0.006 . 1 . 9 . . 87 GLU H . 17503 1 393 . 1 1 107 107 GLU C C 13 174.973 0.019 . 1 . 819 . . 87 GLU C . 17503 1 394 . 1 1 107 107 GLU CA C 13 54.385 0.027 . 1 . 818 . . 87 GLU CA . 17503 1 395 . 1 1 107 107 GLU CB C 13 28.675 0.011 . 1 . 959 . . 87 GLU CB . 17503 1 396 . 1 1 107 107 GLU N N 15 129.160 0.015 . 1 . 10 . . 87 GLU N . 17503 1 397 . 1 1 108 108 LEU H H 1 8.858 0.006 . 1 . 1 . . 88 LEU H . 17503 1 398 . 1 1 108 108 LEU C C 13 175.038 0.017 . 1 . 962 . . 88 LEU C . 17503 1 399 . 1 1 108 108 LEU CA C 13 52.786 0.021 . 1 . 960 . . 88 LEU CA . 17503 1 400 . 1 1 108 108 LEU CB C 13 39.890 0.048 . 1 . 958 . . 88 LEU CB . 17503 1 401 . 1 1 108 108 LEU N N 15 131.153 0.032 . 1 . 2 . . 88 LEU N . 17503 1 402 . 1 1 109 109 PRO C C 13 175.251 0.032 . 1 . 806 . . 89 PRO C . 17503 1 403 . 1 1 109 109 PRO CA C 13 61.011 0.024 . 1 . 807 . . 89 PRO CA . 17503 1 404 . 1 1 109 109 PRO CB C 13 31.341 0.069 . 1 . 808 . . 89 PRO CB . 17503 1 405 . 1 1 110 110 SER H H 1 8.093 0.008 . 1 . 303 . . 90 SER H . 17503 1 406 . 1 1 110 110 SER C C 13 173.198 0.013 . 1 . 878 . . 90 SER C . 17503 1 407 . 1 1 110 110 SER CA C 13 55.814 0.015 . 1 . 879 . . 90 SER CA . 17503 1 408 . 1 1 110 110 SER CB C 13 61.973 0.078 . 1 . 826 . . 90 SER CB . 17503 1 409 . 1 1 110 110 SER N N 15 115.311 0.052 . 1 . 304 . . 90 SER N . 17503 1 410 . 1 1 113 113 LYS H H 1 7.693 0.008 . 1 . 141 . . 93 LYS H . 17503 1 411 . 1 1 113 113 LYS C C 13 179.399 0.011 . 1 . 699 . . 93 LYS C . 17503 1 412 . 1 1 113 113 LYS CA C 13 58.614 0.023 . 1 . 697 . . 93 LYS CA . 17503 1 413 . 1 1 113 113 LYS CB C 13 31.373 0.003 . 1 . 698 . . 93 LYS CB . 17503 1 414 . 1 1 113 113 LYS N N 15 120.640 0.03 . 1 . 142 . . 93 LYS N . 17503 1 415 . 1 1 114 114 LEU H H 1 8.292 0.006 . 1 . 185 . . 94 LEU H . 17503 1 416 . 1 1 114 114 LEU C C 13 178.435 0.019 . 1 . 702 . . 94 LEU C . 17503 1 417 . 1 1 114 114 LEU CA C 13 57.212 0.01 . 1 . 700 . . 94 LEU CA . 17503 1 418 . 1 1 114 114 LEU CB C 13 40.975 0.001 . 1 . 701 . . 94 LEU CB . 17503 1 419 . 1 1 114 114 LEU N N 15 119.588 0.023 . 1 . 186 . . 94 LEU N . 17503 1 420 . 1 1 115 115 GLN H H 1 8.033 0.014 . 1 . 281 . . 95 GLN H . 17503 1 421 . 1 1 115 115 GLN C C 13 177.553 0.01 . 1 . 705 . . 95 GLN C . 17503 1 422 . 1 1 115 115 GLN CA C 13 57.580 0.029 . 1 . 703 . . 95 GLN CA . 17503 1 423 . 1 1 115 115 GLN CB C 13 27.600 0.008 . 1 . 704 . . 95 GLN CB . 17503 1 424 . 1 1 115 115 GLN N N 15 116.300 0.02 . 1 . 282 . . 95 GLN N . 17503 1 425 . 1 1 116 116 LYS H H 1 7.194 0.015 . 1 . 299 . . 96 LYS H . 17503 1 426 . 1 1 116 116 LYS C C 13 178.458 0.004 . 1 . 708 . . 96 LYS C . 17503 1 427 . 1 1 116 116 LYS CA C 13 57.640 0.04 . 1 . 706 . . 96 LYS CA . 17503 1 428 . 1 1 116 116 LYS CB C 13 31.406 0.055 . 1 . 707 . . 96 LYS CB . 17503 1 429 . 1 1 116 116 LYS N N 15 115.459 0.045 . 1 . 300 . . 96 LYS N . 17503 1 430 . 1 1 117 117 VAL H H 1 7.439 0.017 . 1 . 259 . . 97 VAL H . 17503 1 431 . 1 1 117 117 VAL C C 13 176.697 0.022 . 1 . 711 . . 97 VAL C . 17503 1 432 . 1 1 117 117 VAL CA C 13 64.208 0.005 . 1 . 709 . . 97 VAL CA . 17503 1 433 . 1 1 117 117 VAL CB C 13 31.122 0.041 . 1 . 710 . . 97 VAL CB . 17503 1 434 . 1 1 117 117 VAL N N 15 117.806 0.292 . 1 . 260 . . 97 VAL N . 17503 1 435 . 1 1 118 118 PHE H H 1 7.565 0.007 . 1 . 199 . . 98 PHE H . 17503 1 436 . 1 1 118 118 PHE C C 13 176.055 0.062 . 1 . 714 . . 98 PHE C . 17503 1 437 . 1 1 118 118 PHE CA C 13 55.637 0.039 . 1 . 712 . . 98 PHE CA . 17503 1 438 . 1 1 118 118 PHE CB C 13 37.421 0.068 . 1 . 713 . . 98 PHE CB . 17503 1 439 . 1 1 118 118 PHE N N 15 119.404 0.014 . 1 . 200 . . 98 PHE N . 17503 1 440 . 1 1 119 119 LYS H H 1 7.451 0.007 . 1 . 213 . . 99 LYS H . 17503 1 441 . 1 1 119 119 LYS C C 13 175.949 0.028 . 1 . 1051 . . 99 LYS C . 17503 1 442 . 1 1 119 119 LYS CA C 13 58.646 0.026 . 1 . 557 . . 99 LYS CA . 17503 1 443 . 1 1 119 119 LYS CB C 13 31.401 0.055 . 1 . 1050 . . 99 LYS CB . 17503 1 444 . 1 1 119 119 LYS N N 15 119.039 0.039 . 1 . 214 . . 99 LYS N . 17503 1 445 . 1 1 123 123 LYS H H 1 8.586 0.008 . 1 . 1066 . . 103 LYS H . 17503 1 446 . 1 1 123 123 LYS C C 13 175.073 0.056 . 1 . 1077 . . 103 LYS C . 17503 1 447 . 1 1 123 123 LYS CA C 13 55.644 0.021 . 1 . 1076 . . 103 LYS CA . 17503 1 448 . 1 1 123 123 LYS CB C 13 30.743 0.047 . 1 . 1078 . . 103 LYS CB . 17503 1 449 . 1 1 123 123 LYS N N 15 124.736 0.029 . 1 . 1065 . . 103 LYS N . 17503 1 450 . 1 1 124 124 ILE H H 1 7.960 0.006 . 1 . 81 . . 104 ILE H . 17503 1 451 . 1 1 124 124 ILE C C 13 174.119 0.02 . 1 . 811 . . 104 ILE C . 17503 1 452 . 1 1 124 124 ILE CA C 13 59.864 0.027 . 1 . 810 . . 104 ILE CA . 17503 1 453 . 1 1 124 124 ILE CB C 13 38.280 0.041 . 1 . 1023 . . 104 ILE CB . 17503 1 454 . 1 1 124 124 ILE N N 15 122.738 0.054 . 1 . 82 . . 104 ILE N . 17503 1 455 . 1 1 125 125 LYS H H 1 8.228 0.008 . 1 . 17 . . 105 LYS H . 17503 1 456 . 1 1 125 125 LYS C C 13 174.275 0.009 . 1 . 820 . . 105 LYS C . 17503 1 457 . 1 1 125 125 LYS CA C 13 54.502 0.014 . 1 . 821 . . 105 LYS CA . 17503 1 458 . 1 1 125 125 LYS CB C 13 32.805 0.008 . 1 . 1022 . . 105 LYS CB . 17503 1 459 . 1 1 125 125 LYS N N 15 127.271 0.028 . 1 . 18 . . 105 LYS N . 17503 1 460 . 1 1 126 126 ILE H H 1 8.028 0.008 . 1 . 33 . . 106 ILE H . 17503 1 461 . 1 1 126 126 ILE C C 13 173.843 0.021 . 1 . 1021 . . 106 ILE C . 17503 1 462 . 1 1 126 126 ILE CA C 13 57.495 0.024 . 1 . 1020 . . 106 ILE CA . 17503 1 463 . 1 1 126 126 ILE CB C 13 38.263 0.040 . 1 . 1019 . . 106 ILE CB . 17503 1 464 . 1 1 126 126 ILE N N 15 125.633 0.024 . 1 . 34 . . 106 ILE N . 17503 1 465 . 1 1 132 132 TYR H H 1 7.757 0.009 . 1 . 957 . . 112 TYR H . 17503 1 466 . 1 1 132 132 TYR CA C 13 62.567 0.036 . 1 . 1036 . . 112 TYR CA . 17503 1 467 . 1 1 132 132 TYR CB C 13 41.411 0.050 . 1 . 1037 . . 112 TYR CB . 17503 1 468 . 1 1 132 132 TYR N N 15 115.948 0.022 . 1 . 956 . . 112 TYR N . 17503 1 469 . 1 1 138 138 SER C C 13 171.401 0.013 . 1 . 1043 . . 118 SER C . 17503 1 470 . 1 1 138 138 SER CA C 13 61.275 0.015 . 1 . 1042 . . 118 SER CA . 17503 1 471 . 1 1 138 138 SER CB C 13 63.087 0.078 . 1 . 1041 . . 118 SER CB . 17503 1 472 . 1 1 139 139 PHE H H 1 8.519 0.006 . 1 . 1015 . . 119 PHE H . 17503 1 473 . 1 1 139 139 PHE C C 13 171.843 0.005 . 1 . 1018 . . 119 PHE C . 17503 1 474 . 1 1 139 139 PHE CA C 13 54.927 0.001 . 1 . 1017 . . 119 PHE CA . 17503 1 475 . 1 1 139 139 PHE CB C 13 40.267 0.06 . 1 . 1016 . . 119 PHE CB . 17503 1 476 . 1 1 139 139 PHE N N 15 118.132 0.029 . 1 . 1014 . . 119 PHE N . 17503 1 477 . 1 1 140 140 VAL H H 1 8.546 0.023 . 1 . 201 . . 120 VAL H . 17503 1 478 . 1 1 140 140 VAL C C 13 174.294 0.019 . 1 . 1038 . . 120 VAL C . 17503 1 479 . 1 1 140 140 VAL CA C 13 60.836 0.017 . 1 . 1039 . . 120 VAL CA . 17503 1 480 . 1 1 140 140 VAL CB C 13 32.933 0.041 . 1 . 1040 . . 120 VAL CB . 17503 1 481 . 1 1 140 140 VAL N N 15 119.446 0.271 . 1 . 202 . . 120 VAL N . 17503 1 482 . 1 1 148 148 ASN H H 1 8.003 0.008 . 1 . 253 . . 128 ASN H . 17503 1 483 . 1 1 148 148 ASN C C 13 173.473 0.041 . 1 . 824 . . 128 ASN C . 17503 1 484 . 1 1 148 148 ASN CA C 13 54.569 0.081 . 1 . 825 . . 128 ASN CA . 17503 1 485 . 1 1 148 148 ASN CB C 13 36.755 0.073 . 1 . 1001 . . 128 ASN CB . 17503 1 486 . 1 1 148 148 ASN N N 15 117.843 0.025 . 1 . 254 . . 128 ASN N . 17503 1 487 . 1 1 149 149 ARG H H 1 7.602 0.006 . 1 . 297 . . 129 ARG H . 17503 1 488 . 1 1 149 149 ARG C C 13 175.745 0.031 . 1 . 950 . . 129 ARG C . 17503 1 489 . 1 1 149 149 ARG CA C 13 54.884 0.03 . 1 . 952 . . 129 ARG CA . 17503 1 490 . 1 1 149 149 ARG CB C 13 34.359 0.037 . 1 . 951 . . 129 ARG CB . 17503 1 491 . 1 1 149 149 ARG N N 15 115.857 0.016 . 1 . 298 . . 129 ARG N . 17503 1 492 . 1 1 150 150 LYS H H 1 8.503 0.005 . 1 . 1003 . . 130 LYS H . 17503 1 493 . 1 1 150 150 LYS C C 13 174.745 0.014 . 1 . 1079 . . 130 LYS C . 17503 1 494 . 1 1 150 150 LYS CA C 13 54.770 0.007 . 1 . 1080 . . 130 LYS CA . 17503 1 495 . 1 1 150 150 LYS CB C 13 33.744 0.055 . 1 . 1081 . . 130 LYS CB . 17503 1 496 . 1 1 150 150 LYS N N 15 121.818 0.051 . 1 . 1002 . . 130 LYS N . 17503 1 497 . 1 1 151 151 TYR H H 1 8.603 0.005 . 1 . 25 . . 131 TYR H . 17503 1 498 . 1 1 151 151 TYR C C 13 174.738 0.017 . 1 . 1031 . . 131 TYR C . 17503 1 499 . 1 1 151 151 TYR CA C 13 56.730 0.018 . 1 . 1030 . . 131 TYR CA . 17503 1 500 . 1 1 151 151 TYR CB C 13 38.612 0.117 . 1 . 1032 . . 131 TYR CB . 17503 1 501 . 1 1 151 151 TYR N N 15 125.905 0.029 . 1 . 26 . . 131 TYR N . 17503 1 502 . 1 1 152 152 ILE H H 1 9.161 0.006 . 1 . 487 . . 132 ILE H . 17503 1 503 . 1 1 152 152 ILE C C 13 175.650 0.021 . 1 . 1033 . . 132 ILE C . 17503 1 504 . 1 1 152 152 ILE CA C 13 60.216 0.024 . 1 . 1035 . . 132 ILE CA . 17503 1 505 . 1 1 152 152 ILE CB C 13 41.708 0.040 . 1 . 1034 . . 132 ILE CB . 17503 1 506 . 1 1 152 152 ILE N N 15 119.172 0.068 . 1 . 488 . . 132 ILE N . 17503 1 507 . 1 1 154 154 TYR H H 1 8.803 0.005 . 1 . 271 . . 134 TYR H . 17503 1 508 . 1 1 154 154 TYR C C 13 170.440 0.037 . 1 . 1026 . . 134 TYR C . 17503 1 509 . 1 1 154 154 TYR CA C 13 56.120 0.032 . 1 . 1027 . . 134 TYR CA . 17503 1 510 . 1 1 154 154 TYR CB C 13 38.928 0.006 . 1 . 1028 . . 134 TYR CB . 17503 1 511 . 1 1 154 154 TYR N N 15 116.987 0.027 . 1 . 272 . . 134 TYR N . 17503 1 512 . 1 1 155 155 TYR H H 1 9.366 0.006 . 1 . 275 . . 135 TYR H . 17503 1 513 . 1 1 155 155 TYR C C 13 176.831 0.019 . 1 . 875 . . 135 TYR C . 17503 1 514 . 1 1 155 155 TYR CA C 13 56.285 0.016 . 1 . 874 . . 135 TYR CA . 17503 1 515 . 1 1 155 155 TYR CB C 13 39.848 0.043 . 1 . 876 . . 135 TYR CB . 17503 1 516 . 1 1 155 155 TYR N N 15 116.873 0.023 . 1 . 276 . . 135 TYR N . 17503 1 517 . 1 1 156 156 ASP H H 1 8.749 0.006 . 1 . 63 . . 136 ASP H . 17503 1 518 . 1 1 156 156 ASP C C 13 177.966 0.018 . 1 . 916 . . 136 ASP C . 17503 1 519 . 1 1 156 156 ASP CA C 13 52.137 0.073 . 1 . 917 . . 136 ASP CA . 17503 1 520 . 1 1 156 156 ASP CB C 13 40.496 0.034 . 1 . 915 . . 136 ASP CB . 17503 1 521 . 1 1 156 156 ASP N N 15 123.287 0.018 . 1 . 64 . . 136 ASP N . 17503 1 522 . 1 1 157 157 GLU H H 1 9.182 0.011 . 1 . 247 . . 137 GLU H . 17503 1 523 . 1 1 157 157 GLU C C 13 177.474 0.062 . 1 . 966 . . 137 GLU C . 17503 1 524 . 1 1 157 157 GLU CA C 13 58.624 0.011 . 1 . 913 . . 137 GLU CA . 17503 1 525 . 1 1 157 157 GLU CB C 13 27.665 0.051 . 1 . 914 . . 137 GLU CB . 17503 1 526 . 1 1 157 157 GLU N N 15 117.961 0.025 . 1 . 248 . . 137 GLU N . 17503 1 527 . 1 1 158 158 LYS H H 1 8.049 0.007 . 1 . 177 . . 138 LYS H . 17503 1 528 . 1 1 158 158 LYS C C 13 175.695 0.021 . 1 . 717 . . 138 LYS C . 17503 1 529 . 1 1 158 158 LYS CA C 13 54.935 0.01 . 1 . 715 . . 138 LYS CA . 17503 1 530 . 1 1 158 158 LYS CB C 13 30.590 0.105 . 1 . 716 . . 138 LYS CB . 17503 1 531 . 1 1 158 158 LYS N N 15 119.814 0.043 . 1 . 178 . . 138 LYS N . 17503 1 532 . 1 1 159 159 LYS H H 1 8.485 0.005 . 1 . 301 . . 139 LYS H . 17503 1 533 . 1 1 159 159 LYS C C 13 175.209 0.017 . 1 . 720 . . 139 LYS C . 17503 1 534 . 1 1 159 159 LYS CA C 13 57.253 0.019 . 1 . 718 . . 139 LYS CA . 17503 1 535 . 1 1 159 159 LYS CB C 13 28.098 0.111 . 1 . 719 . . 139 LYS CB . 17503 1 536 . 1 1 159 159 LYS N N 15 115.343 0.022 . 1 . 302 . . 139 LYS N . 17503 1 537 . 1 1 160 160 GLN H H 1 8.662 0.01 . 1 . 209 . . 140 GLN H . 17503 1 538 . 1 1 160 160 GLN C C 13 175.798 0.008 . 1 . 723 . . 140 GLN C . 17503 1 539 . 1 1 160 160 GLN CA C 13 54.064 0.019 . 1 . 721 . . 140 GLN CA . 17503 1 540 . 1 1 160 160 GLN CB C 13 28.271 0.046 . 1 . 722 . . 140 GLN CB . 17503 1 541 . 1 1 160 160 GLN N N 15 119.033 0.016 . 1 . 210 . . 140 GLN N . 17503 1 542 . 1 1 161 161 LEU H H 1 8.350 0.007 . 1 . 35 . . 141 LEU H . 17503 1 543 . 1 1 161 161 LEU C C 13 175.033 0.017 . 1 . 726 . . 141 LEU C . 17503 1 544 . 1 1 161 161 LEU CA C 13 54.842 0.01 . 1 . 724 . . 141 LEU CA . 17503 1 545 . 1 1 161 161 LEU CB C 13 40.445 0.015 . 1 . 725 . . 141 LEU CB . 17503 1 546 . 1 1 161 161 LEU N N 15 125.555 0.027 . 1 . 36 . . 141 LEU N . 17503 1 547 . 1 1 162 162 LYS H H 1 8.956 0.008 . 1 . 15 . . 142 LYS H . 17503 1 548 . 1 1 162 162 LYS C C 13 174.176 0.022 . 1 . 729 . . 142 LYS C . 17503 1 549 . 1 1 162 162 LYS CA C 13 52.881 0.021 . 1 . 727 . . 142 LYS CA . 17503 1 550 . 1 1 162 162 LYS CB C 13 35.123 0.026 . 1 . 728 . . 142 LYS CB . 17503 1 551 . 1 1 162 162 LYS N N 15 127.879 0.099 . 1 . 16 . . 142 LYS N . 17503 1 552 . 1 1 163 163 GLY H H 1 7.869 0.001 . 1 . 447 . . 143 GLY H . 17503 1 553 . 1 1 163 163 GLY C C 13 172.108 0.019 . 1 . 731 . . 143 GLY C . 17503 1 554 . 1 1 163 163 GLY CA C 13 45.508 0.029 . 1 . 730 . . 143 GLY CA . 17503 1 555 . 1 1 163 163 GLY N N 15 102.687 0.062 . 1 . 448 . . 143 GLY N . 17503 1 556 . 1 1 164 164 LEU H H 1 9.829 0.005 . 1 . 159 . . 144 LEU H . 17503 1 557 . 1 1 164 164 LEU C C 13 173.552 0.037 . 1 . 734 . . 144 LEU C . 17503 1 558 . 1 1 164 164 LEU CA C 13 54.848 0.008 . 1 . 732 . . 144 LEU CA . 17503 1 559 . 1 1 164 164 LEU CB C 13 43.344 0.127 . 1 . 733 . . 144 LEU CB . 17503 1 560 . 1 1 164 164 LEU N N 15 120.289 0.025 . 1 . 160 . . 144 LEU N . 17503 1 561 . 1 1 165 165 TYR H H 1 8.292 0.007 . 1 . 313 . . 145 TYR H . 17503 1 562 . 1 1 165 165 TYR C C 13 173.723 0.015 . 1 . 737 . . 145 TYR C . 17503 1 563 . 1 1 165 165 TYR CA C 13 55.181 0.034 . 1 . 735 . . 145 TYR CA . 17503 1 564 . 1 1 165 165 TYR CB C 13 41.137 0.021 . 1 . 736 . . 145 TYR CB . 17503 1 565 . 1 1 165 165 TYR N N 15 114.523 0.019 . 1 . 314 . . 145 TYR N . 17503 1 566 . 1 1 166 166 GLY H H 1 8.332 0.003 . 1 . 443 . . 146 GLY H . 17503 1 567 . 1 1 166 166 GLY C C 13 171.272 0.029 . 1 . 740 . . 146 GLY C . 17503 1 568 . 1 1 166 166 GLY CA C 13 44.179 0.078 . 1 . 739 . . 146 GLY CA . 17503 1 569 . 1 1 166 166 GLY N N 15 106.139 0.032 . 1 . 444 . . 146 GLY N . 17503 1 570 . 1 1 167 167 GLU H H 1 8.013 0.008 . 1 . 145 . . 147 GLU H . 17503 1 571 . 1 1 167 167 GLU C C 13 175.688 0.023 . 1 . 743 . . 147 GLU C . 17503 1 572 . 1 1 167 167 GLU CA C 13 54.757 0.026 . 1 . 741 . . 147 GLU CA . 17503 1 573 . 1 1 167 167 GLU CB C 13 30.652 0.086 . 1 . 742 . . 147 GLU CB . 17503 1 574 . 1 1 167 167 GLU N N 15 120.629 0.026 . 1 . 146 . . 147 GLU N . 17503 1 575 . 1 1 168 168 ILE H H 1 8.618 0.005 . 1 . 115 . . 148 ILE H . 17503 1 576 . 1 1 168 168 ILE C C 13 175.693 0.01 . 1 . 746 . . 148 ILE C . 17503 1 577 . 1 1 168 168 ILE CA C 13 56.196 0.026 . 1 . 744 . . 148 ILE CA . 17503 1 578 . 1 1 168 168 ILE CB C 13 41.586 0.063 . 1 . 745 . . 148 ILE CB . 17503 1 579 . 1 1 168 168 ILE N N 15 121.249 0.02 . 1 . 116 . . 148 ILE N . 17503 1 580 . 1 1 169 169 SER H H 1 8.391 0.005 . 1 . 143 . . 149 SER H . 17503 1 581 . 1 1 169 169 SER C C 13 174.190 0.013 . 1 . 749 . . 149 SER C . 17503 1 582 . 1 1 169 169 SER CA C 13 57.672 0.015 . 1 . 747 . . 149 SER CA . 17503 1 583 . 1 1 169 169 SER CB C 13 63.239 0.078 . 1 . 748 . . 149 SER CB . 17503 1 584 . 1 1 169 169 SER N N 15 120.627 0.016 . 1 . 144 . . 149 SER N . 17503 1 585 . 1 1 171 171 GLN H H 1 8.205 0.007 . 1 . 468 . . 151 GLN H . 17503 1 586 . 1 1 171 171 GLN C C 13 175.940 0.019 . 1 . 752 . . 151 GLN C . 17503 1 587 . 1 1 171 171 GLN CA C 13 55.660 0.073 . 1 . 750 . . 151 GLN CA . 17503 1 588 . 1 1 171 171 GLN CB C 13 28.463 0.045 . 1 . 751 . . 151 GLN CB . 17503 1 589 . 1 1 171 171 GLN N N 15 118.604 0.037 . 1 . 467 . . 151 GLN N . 17503 1 590 . 1 1 172 172 VAL H H 1 8.727 0.014 . 1 . 13 . . 152 VAL H . 17503 1 591 . 1 1 172 172 VAL C C 13 174.907 0.003 . 1 . 755 . . 152 VAL C . 17503 1 592 . 1 1 172 172 VAL CA C 13 60.673 0.029 . 1 . 753 . . 152 VAL CA . 17503 1 593 . 1 1 172 172 VAL CB C 13 32.380 0.04 . 1 . 754 . . 152 VAL CB . 17503 1 594 . 1 1 172 172 VAL N N 15 128.414 0.242 . 1 . 14 . . 152 VAL N . 17503 1 595 . 1 1 173 173 VAL H H 1 9.150 0.025 . 1 . 65 . . 153 VAL H . 17503 1 596 . 1 1 173 173 VAL C C 13 174.011 0.018 . 1 . 758 . . 153 VAL C . 17503 1 597 . 1 1 173 173 VAL CA C 13 58.365 0.007 . 1 . 756 . . 153 VAL CA . 17503 1 598 . 1 1 173 173 VAL CB C 13 34.609 0.014 . 1 . 757 . . 153 VAL CB . 17503 1 599 . 1 1 173 173 VAL N N 15 123.289 0.253 . 1 . 66 . . 153 VAL N . 17503 1 600 . 1 1 174 174 LYS H H 1 8.216 0.005 . 1 . 89 . . 154 LYS H . 17503 1 601 . 1 1 174 174 LYS C C 13 176.947 0.022 . 1 . 761 . . 154 LYS C . 17503 1 602 . 1 1 174 174 LYS CA C 13 54.535 0.028 . 1 . 759 . . 154 LYS CA . 17503 1 603 . 1 1 174 174 LYS CB C 13 30.219 0.055 . 1 . 760 . . 154 LYS CB . 17503 1 604 . 1 1 174 174 LYS N N 15 122.299 0.021 . 1 . 90 . . 154 LYS N . 17503 1 605 . 1 1 175 175 GLY H H 1 8.540 0.002 . 1 . 315 . . 155 GLY H . 17503 1 606 . 1 1 175 175 GLY C C 13 170.578 0.008 . 1 . 762 . . 155 GLY C . 17503 1 607 . 1 1 175 175 GLY CA C 13 44.386 0.019 . 1 . 497 . . 155 GLY CA . 17503 1 608 . 1 1 175 175 GLY N N 15 114.348 0.056 . 1 . 316 . . 155 GLY N . 17503 1 609 . 1 1 176 176 PHE H H 1 8.469 0.008 . 1 . 161 . . 156 PHE H . 17503 1 610 . 1 1 176 176 PHE C C 13 175.073 0.029 . 1 . 764 . . 156 PHE C . 17503 1 611 . 1 1 176 176 PHE CA C 13 57.919 0.007 . 1 . 498 . . 156 PHE CA . 17503 1 612 . 1 1 176 176 PHE CB C 13 39.096 0.106 . 1 . 763 . . 156 PHE CB . 17503 1 613 . 1 1 176 176 PHE N N 15 120.189 0.01 . 1 . 162 . . 156 PHE N . 17503 1 614 . 1 1 177 177 CYS H H 1 7.856 0.007 . 1 . 19 . . 157 CYS H . 17503 1 615 . 1 1 177 177 CYS C C 13 177.857 0.035 . 1 . 766 . . 157 CYS C . 17503 1 616 . 1 1 177 177 CYS CA C 13 58.076 0.057 . 1 . 499 . . 157 CYS CA . 17503 1 617 . 1 1 177 177 CYS CB C 13 32.124 0.031 . 1 . 765 . . 157 CYS CB . 17503 1 618 . 1 1 177 177 CYS N N 15 126.631 0.034 . 1 . 20 . . 157 CYS N . 17503 1 619 . 1 1 178 178 THR H H 1 8.802 0.007 . 1 . 71 . . 158 THR H . 17503 1 620 . 1 1 178 178 THR C C 13 173.642 0.01 . 1 . 767 . . 158 THR C . 17503 1 621 . 1 1 178 178 THR CA C 13 64.626 0.042 . 1 . 500 . . 158 THR CA . 17503 1 622 . 1 1 178 178 THR CB C 13 68.657 0.063 . 1 . 768 . . 158 THR CB . 17503 1 623 . 1 1 178 178 THR N N 15 123.060 0.023 . 1 . 72 . . 158 THR N . 17503 1 624 . 1 1 179 179 ILE H H 1 9.712 0.012 . 1 . 491 . . 159 ILE H . 17503 1 625 . 1 1 179 179 ILE N N 15 124.688 0.102 . 1 . 492 . . 159 ILE N . 17503 1 626 . 1 1 181 181 ASN H H 1 7.802 0.006 . 1 . 251 . . 161 ASN H . 17503 1 627 . 1 1 181 181 ASN C C 13 173.469 0.025 . 1 . 836 . . 161 ASN C . 17503 1 628 . 1 1 181 181 ASN CA C 13 53.841 0.009 . 1 . 834 . . 161 ASN CA . 17503 1 629 . 1 1 181 181 ASN CB C 13 36.666 0.035 . 1 . 835 . . 161 ASN CB . 17503 1 630 . 1 1 181 181 ASN N N 15 117.941 0.033 . 1 . 252 . . 161 ASN N . 17503 1 631 . 1 1 182 182 LYS H H 1 7.514 0.006 . 1 . 287 . . 162 LYS H . 17503 1 632 . 1 1 182 182 LYS C C 13 175.965 0.045 . 1 . 831 . . 162 LYS C . 17503 1 633 . 1 1 182 182 LYS CA C 13 52.961 0.004 . 1 . 832 . . 162 LYS CA . 17503 1 634 . 1 1 182 182 LYS CB C 13 33.795 0.023 . 1 . 833 . . 162 LYS CB . 17503 1 635 . 1 1 182 182 LYS N N 15 116.154 0.017 . 1 . 288 . . 162 LYS N . 17503 1 636 . 1 1 183 183 GLU H H 1 8.264 0.005 . 1 . 109 . . 163 GLU H . 17503 1 637 . 1 1 183 183 GLU C C 13 176.704 0.062 . 1 . 773 . . 163 GLU C . 17503 1 638 . 1 1 183 183 GLU CA C 13 56.158 0.027 . 1 . 770 . . 163 GLU CA . 17503 1 639 . 1 1 183 183 GLU CB C 13 28.279 0.078 . 1 . 912 . . 163 GLU CB . 17503 1 640 . 1 1 183 183 GLU N N 15 121.528 0.083 . 1 . 110 . . 163 GLU N . 17503 1 641 . 1 1 184 184 SER H H 1 9.091 0.006 . 1 . 67 . . 164 SER H . 17503 1 642 . 1 1 184 184 SER C C 13 172.687 0.027 . 1 . 772 . . 164 SER C . 17503 1 643 . 1 1 184 184 SER CA C 13 54.684 0.002 . 1 . 769 . . 164 SER CA . 17503 1 644 . 1 1 184 184 SER CB C 13 63.557 0.035 . 1 . 771 . . 164 SER CB . 17503 1 645 . 1 1 184 184 SER N N 15 123.071 0.033 . 1 . 68 . . 164 SER N . 17503 1 646 . 1 1 185 185 ASN H H 1 8.013 0.005 . 1 . 171 . . 165 ASN H . 17503 1 647 . 1 1 185 185 ASN C C 13 174.975 0.023 . 1 . 776 . . 165 ASN C . 17503 1 648 . 1 1 185 185 ASN CA C 13 52.068 0.014 . 1 . 774 . . 165 ASN CA . 17503 1 649 . 1 1 185 185 ASN CB C 13 37.385 0.053 . 1 . 775 . . 165 ASN CB . 17503 1 650 . 1 1 185 185 ASN N N 15 120.039 0.027 . 1 . 172 . . 165 ASN N . 17503 1 651 . 1 1 186 186 VAL H H 1 9.566 0.023 . 1 . 163 . . 166 VAL H . 17503 1 652 . 1 1 186 186 VAL C C 13 174.160 0.032 . 1 . 779 . . 166 VAL C . 17503 1 653 . 1 1 186 186 VAL CA C 13 58.700 0.027 . 1 . 777 . . 166 VAL CA . 17503 1 654 . 1 1 186 186 VAL CB C 13 35.540 0.05 . 1 . 778 . . 166 VAL CB . 17503 1 655 . 1 1 186 186 VAL N N 15 120.228 0.193 . 1 . 164 . . 166 VAL N . 17503 1 656 . 1 1 187 187 SER H H 1 8.903 0.009 . 1 . 339 . . 167 SER H . 17503 1 657 . 1 1 187 187 SER C C 13 172.774 0.004 . 1 . 782 . . 167 SER C . 17503 1 658 . 1 1 187 187 SER CA C 13 57.028 0.029 . 1 . 780 . . 167 SER CA . 17503 1 659 . 1 1 187 187 SER CB C 13 68.121 0.114 . 1 . 781 . . 167 SER CB . 17503 1 660 . 1 1 187 187 SER N N 15 113.407 0.047 . 1 . 340 . . 167 SER N . 17503 1 661 . 1 1 188 188 LEU H H 1 8.828 0.008 . 1 . 27 . . 168 LEU H . 17503 1 662 . 1 1 188 188 LEU C C 13 174.771 0.021 . 1 . 785 . . 168 LEU C . 17503 1 663 . 1 1 188 188 LEU CA C 13 55.641 0.031 . 1 . 783 . . 168 LEU CA . 17503 1 664 . 1 1 188 188 LEU CB C 13 41.453 0.153 . 1 . 784 . . 168 LEU CB . 17503 1 665 . 1 1 188 188 LEU N N 15 125.615 0.127 . 1 . 28 . . 168 LEU N . 17503 1 666 . 1 1 189 189 PHE H H 1 8.850 0.006 . 1 . 11 . . 169 PHE H . 17503 1 667 . 1 1 189 189 PHE C C 13 174.359 0.002 . 1 . 787 . . 169 PHE C . 17503 1 668 . 1 1 189 189 PHE CA C 13 55.710 0.005 . 1 . 786 . . 169 PHE CA . 17503 1 669 . 1 1 189 189 PHE CB C 13 41.663 0.068 . 1 . 1067 . . 169 PHE CB . 17503 1 670 . 1 1 189 189 PHE N N 15 128.374 0.033 . 1 . 12 . . 169 PHE N . 17503 1 671 . 1 1 190 190 MET H H 1 8.464 0.005 . 1 . 21 . . 170 MET H . 17503 1 672 . 1 1 190 190 MET C C 13 174.100 0.011 . 1 . 790 . . 170 MET C . 17503 1 673 . 1 1 190 190 MET CA C 13 53.077 0.005 . 1 . 788 . . 170 MET CA . 17503 1 674 . 1 1 190 190 MET CB C 13 34.091 0.024 . 1 . 789 . . 170 MET CB . 17503 1 675 . 1 1 190 190 MET N N 15 126.329 0.031 . 1 . 22 . . 170 MET N . 17503 1 676 . 1 1 191 191 LYS H H 1 8.871 0.006 . 1 . 31 . . 171 LYS H . 17503 1 677 . 1 1 191 191 LYS C C 13 175.574 0.02 . 1 . 792 . . 171 LYS C . 17503 1 678 . 1 1 191 191 LYS CA C 13 56.013 0.034 . 1 . 791 . . 171 LYS CA . 17503 1 679 . 1 1 191 191 LYS CB C 13 33.003 0.027 . 1 . 852 . . 171 LYS CB . 17503 1 680 . 1 1 191 191 LYS N N 15 125.631 0.038 . 1 . 32 . . 171 LYS N . 17503 1 681 . 1 1 192 192 LYS H H 1 8.545 0.009 . 1 . 1013 . . 172 LYS H . 17503 1 682 . 1 1 192 192 LYS CA C 13 55.675 0.026 . 1 . 1068 . . 172 LYS CA . 17503 1 683 . 1 1 192 192 LYS CB C 13 30.453 0.055 . 1 . 1069 . . 172 LYS CB . 17503 1 684 . 1 1 192 192 LYS N N 15 124.728 0.025 . 1 . 1012 . . 172 LYS N . 17503 1 685 . 1 1 200 200 GLN C C 13 175.487 0.025 . 1 . 973 . . 180 GLN C . 17503 1 686 . 1 1 200 200 GLN CA C 13 55.196 0.036 . 1 . 972 . . 180 GLN CA . 17503 1 687 . 1 1 200 200 GLN CB C 13 28.628 0.041 . 1 . 971 . . 180 GLN CB . 17503 1 688 . 1 1 201 201 TYR H H 1 8.206 0.012 . 1 . 151 . . 181 TYR H . 17503 1 689 . 1 1 201 201 TYR C C 13 175.539 0.020 . 1 . 968 . . 181 TYR C . 17503 1 690 . 1 1 201 201 TYR CA C 13 57.190 0.034 . 1 . 939 . . 181 TYR CA . 17503 1 691 . 1 1 201 201 TYR CB C 13 38.216 0.035 . 1 . 969 . . 181 TYR CB . 17503 1 692 . 1 1 201 201 TYR N N 15 120.359 0.012 . 1 . 152 . . 181 TYR N . 17503 1 693 . 1 1 202 202 VAL H H 1 8.263 0.014 . 1 . 125 . . 182 VAL H . 17503 1 694 . 1 1 202 202 VAL C C 13 175.307 0.019 . 1 . 977 . . 182 VAL C . 17503 1 695 . 1 1 202 202 VAL CA C 13 61.407 0.006 . 1 . 938 . . 182 VAL CA . 17503 1 696 . 1 1 202 202 VAL CB C 13 32.096 0.103 . 1 . 970 . . 182 VAL CB . 17503 1 697 . 1 1 202 202 VAL N N 15 121.263 0.187 . 1 . 126 . . 182 VAL N . 17503 1 698 . 1 1 203 203 LYS H H 1 8.241 0.007 . 1 . 47 . . 183 LYS H . 17503 1 699 . 1 1 203 203 LYS C C 13 175.850 0.02 . 1 . 976 . . 183 LYS C . 17503 1 700 . 1 1 203 203 LYS CA C 13 55.455 0.084 . 1 . 974 . . 183 LYS CA . 17503 1 701 . 1 1 203 203 LYS CB C 13 32.266 0.031 . 1 . 975 . . 183 LYS CB . 17503 1 702 . 1 1 203 203 LYS N N 15 124.124 0.099 . 1 . 48 . . 183 LYS N . 17503 1 703 . 1 1 204 204 LYS H H 1 8.281 0.008 . 1 . 83 . . 184 LYS H . 17503 1 704 . 1 1 204 204 LYS C C 13 175.528 0.135 . 1 . 797 . . 184 LYS C . 17503 1 705 . 1 1 204 204 LYS CA C 13 55.347 0.022 . 1 . 794 . . 184 LYS CA . 17503 1 706 . 1 1 204 204 LYS CB C 13 33.186 0.193 . 1 . 795 . . 184 LYS CB . 17503 1 707 . 1 1 204 204 LYS N N 15 122.467 0.043 . 1 . 84 . . 184 LYS N . 17503 1 708 . 1 1 205 205 GLY H H 1 8.164 0.02 . 1 . 439 . . 185 GLY H . 17503 1 709 . 1 1 205 205 GLY C C 13 172.108 0.004 . 1 . 796 . . 185 GLY C . 17503 1 710 . 1 1 205 205 GLY CA C 13 44.698 0.044 . 1 . 793 . . 185 GLY CA . 17503 1 711 . 1 1 205 205 GLY N N 15 107.877 0.023 . 1 . 440 . . 185 GLY N . 17503 1 712 . 1 1 206 206 ASP H H 1 8.393 0.005 . 1 . 273 . . 186 ASP H . 17503 1 713 . 1 1 206 206 ASP C C 13 175.466 0.007 . 1 . 800 . . 186 ASP C . 17503 1 714 . 1 1 206 206 ASP CA C 13 52.718 0.014 . 1 . 798 . . 186 ASP CA . 17503 1 715 . 1 1 206 206 ASP CB C 13 45.159 0.007 . 1 . 799 . . 186 ASP CB . 17503 1 716 . 1 1 206 206 ASP N N 15 116.986 0.029 . 1 . 274 . . 186 ASP N . 17503 1 717 . 1 1 207 207 TYR H H 1 9.572 0.006 . 1 . 113 . . 187 TYR H . 17503 1 718 . 1 1 207 207 TYR C C 13 176.363 0.008 . 1 . 803 . . 187 TYR C . 17503 1 719 . 1 1 207 207 TYR CA C 13 59.530 0.02 . 1 . 801 . . 187 TYR CA . 17503 1 720 . 1 1 207 207 TYR CB C 13 37.964 0.022 . 1 . 802 . . 187 TYR CB . 17503 1 721 . 1 1 207 207 TYR N N 15 121.375 0.025 . 1 . 114 . . 187 TYR N . 17503 1 722 . 1 1 208 208 ILE H H 1 8.599 0.007 . 1 . 291 . . 188 ILE H . 17503 1 723 . 1 1 208 208 ILE C C 13 175.692 0.021 . 1 . 848 . . 188 ILE C . 17503 1 724 . 1 1 208 208 ILE CA C 13 58.249 0.024 . 1 . 805 . . 188 ILE CA . 17503 1 725 . 1 1 208 208 ILE N N 15 116.010 0.018 . 1 . 292 . . 188 ILE N . 17503 1 726 . 1 1 209 209 CYS H H 1 9.818 0.006 . 1 . 45 . . 189 CYS H . 17503 1 727 . 1 1 209 209 CYS C C 13 177.519 0.033 . 1 . 849 . . 189 CYS C . 17503 1 728 . 1 1 209 209 CYS CA C 13 63.086 0.050 . 1 . 850 . . 189 CYS CA . 17503 1 729 . 1 1 209 209 CYS CB C 13 30.486 0.077 . 1 . 851 . . 189 CYS CB . 17503 1 730 . 1 1 209 209 CYS N N 15 124.732 0.027 . 1 . 46 . . 189 CYS N . 17503 1 731 . 1 1 210 210 ARG H H 1 8.094 0.005 . 1 . 57 . . 190 ARG H . 17503 1 732 . 1 1 210 210 ARG C C 13 177.625 0.016 . 1 . 1082 . . 190 ARG C . 17503 1 733 . 1 1 210 210 ARG CA C 13 59.281 0.005 . 1 . 1044 . . 190 ARG CA . 17503 1 734 . 1 1 210 210 ARG CB C 13 28.961 0.089 . 1 . 1045 . . 190 ARG CB . 17503 1 735 . 1 1 210 210 ARG N N 15 123.586 0.032 . 1 . 58 . . 190 ARG N . 17503 1 736 . 1 1 211 211 ASP H H 1 8.902 0.006 . 1 . 175 . . 191 ASP H . 17503 1 737 . 1 1 211 211 ASP C C 13 176.493 0.014 . 1 . 838 . . 191 ASP C . 17503 1 738 . 1 1 211 211 ASP CA C 13 51.834 0.036 . 1 . 837 . . 191 ASP CA . 17503 1 739 . 1 1 211 211 ASP CB C 13 39.663 0.104 . 1 . 937 . . 191 ASP CB . 17503 1 740 . 1 1 211 211 ASP N N 15 119.919 0.019 . 1 . 176 . . 191 ASP N . 17503 1 741 . 1 1 212 212 SER H H 1 9.385 0.009 . 1 . 165 . . 192 SER H . 17503 1 742 . 1 1 212 212 SER C C 13 176.043 0.013 . 1 . 967 . . 192 SER C . 17503 1 743 . 1 1 212 212 SER CA C 13 61.274 0.008 . 1 . 866 . . 192 SER CA . 17503 1 744 . 1 1 212 212 SER CB C 13 63.232 0.095 . 1 . 865 . . 192 SER CB . 17503 1 745 . 1 1 212 212 SER N N 15 120.193 0.083 . 1 . 166 . . 192 SER N . 17503 1 746 . 1 1 213 213 ILE H H 1 8.434 0.004 . 1 . 23 . . 193 ILE H . 17503 1 747 . 1 1 213 213 ILE C C 13 177.213 0.012 . 1 . 859 . . 193 ILE C . 17503 1 748 . 1 1 213 213 ILE CA C 13 64.876 0.016 . 1 . 860 . . 193 ILE CA . 17503 1 749 . 1 1 213 213 ILE CB C 13 35.361 0.004 . 1 . 861 . . 193 ILE CB . 17503 1 750 . 1 1 213 213 ILE N N 15 126.092 0.025 . 1 . 24 . . 193 ILE N . 17503 1 751 . 1 1 214 214 HIS H H 1 6.991 0.007 . 1 . 149 . . 194 HIS H . 17503 1 752 . 1 1 214 214 HIS C C 13 176.907 0.008 . 1 . 862 . . 194 HIS C . 17503 1 753 . 1 1 214 214 HIS CA C 13 59.517 0.033 . 1 . 863 . . 194 HIS CA . 17503 1 754 . 1 1 214 214 HIS CB C 13 29.952 0.144 . 1 . 864 . . 194 HIS CB . 17503 1 755 . 1 1 214 214 HIS N N 15 120.481 0.027 . 1 . 150 . . 194 HIS N . 17503 1 756 . 1 1 215 215 CYS H H 1 7.554 0.007 . 1 . 121 . . 195 CYS H . 17503 1 757 . 1 1 215 215 CYS C C 13 177.749 0.031 . 1 . 1055 . . 195 CYS C . 17503 1 758 . 1 1 215 215 CYS CA C 13 64.150 0.042 . 1 . 1061 . . 195 CYS CA . 17503 1 759 . 1 1 215 215 CYS CB C 13 31.843 0.054 . 1 . 1053 . . 195 CYS CB . 17503 1 760 . 1 1 215 215 CYS N N 15 121.204 0.058 . 1 . 122 . . 195 CYS N . 17503 1 761 . 1 1 216 216 ASN H H 1 7.581 0.002 . 1 . 1059 . . 196 ASN H . 17503 1 762 . 1 1 216 216 ASN C C 13 178.710 0.023 . 1 . 1062 . . 196 ASN C . 17503 1 763 . 1 1 216 216 ASN N N 15 114.185 0.026 . 1 . 1060 . . 196 ASN N . 17503 1 764 . 1 1 218 218 GLN H H 1 7.482 0.007 . 1 . 321 . . 198 GLN H . 17503 1 765 . 1 1 218 218 GLN C C 13 175.141 0.007 . 1 . 1056 . . 198 GLN C . 17503 1 766 . 1 1 218 218 GLN CA C 13 53.843 0.053 . 1 . 1058 . . 198 GLN CA . 17503 1 767 . 1 1 218 218 GLN CB C 13 28.179 0.024 . 1 . 1057 . . 198 GLN CB . 17503 1 768 . 1 1 218 218 GLN N N 15 113.770 0.024 . 1 . 322 . . 198 GLN N . 17503 1 769 . 1 1 219 219 LEU H H 1 7.617 0.004 . 1 . 453 . . 199 LEU H . 17503 1 770 . 1 1 219 219 LEU C C 13 176.221 0.008 . 1 . 911 . . 199 LEU C . 17503 1 771 . 1 1 219 219 LEU CA C 13 55.085 0.095 . 1 . 910 . . 199 LEU CA . 17503 1 772 . 1 1 219 219 LEU N N 15 124.178 0.03 . 1 . 454 . . 199 LEU N . 17503 1 773 . 1 1 220 220 THR H H 1 8.731 0.006 . 1 . 317 . . 200 THR H . 17503 1 774 . 1 1 220 220 THR C C 13 173.734 0.015 . 1 . 847 . . 200 THR C . 17503 1 775 . 1 1 220 220 THR CA C 13 61.096 0.024 . 1 . 868 . . 200 THR CA . 17503 1 776 . 1 1 220 220 THR CB C 13 68.954 0.11 . 1 . 867 . . 200 THR CB . 17503 1 777 . 1 1 220 220 THR N N 15 114.010 0.025 . 1 . 318 . . 200 THR N . 17503 1 778 . 1 1 221 221 ASP H H 1 7.097 0.007 . 1 . 223 . . 201 ASP H . 17503 1 779 . 1 1 221 221 ASP C C 13 176.778 0.015 . 1 . 846 . . 201 ASP C . 17503 1 780 . 1 1 221 221 ASP CA C 13 52.966 0.035 . 1 . 869 . . 201 ASP CA . 17503 1 781 . 1 1 221 221 ASP CB C 13 41.653 0.03 . 1 . 845 . . 201 ASP CB . 17503 1 782 . 1 1 221 221 ASP N N 15 118.668 0.035 . 1 . 224 . . 201 ASP N . 17503 1 783 . 1 1 222 222 ILE H H 1 6.683 0.003 . 1 . 37 . . 202 ILE H . 17503 1 784 . 1 1 222 222 ILE C C 13 175.741 0.01 . 1 . 843 . . 202 ILE C . 17503 1 785 . 1 1 222 222 ILE CA C 13 61.564 0.002 . 1 . 844 . . 202 ILE CA . 17503 1 786 . 1 1 222 222 ILE N N 15 125.580 0.031 . 1 . 38 . . 202 ILE N . 17503 1 787 . 1 1 223 223 ASN H H 1 8.309 0.007 . 1 . 167 . . 203 ASN H . 17503 1 788 . 1 1 223 223 ASN C C 13 177.718 0.003 . 1 . 827 . . 203 ASN C . 17503 1 789 . 1 1 223 223 ASN CB C 13 36.968 0.013 . 1 . 877 . . 203 ASN CB . 17503 1 790 . 1 1 223 223 ASN N N 15 120.124 0.026 . 1 . 168 . . 203 ASN N . 17503 1 791 . 1 1 224 224 GLN H H 1 7.650 0.007 . 1 . 255 . . 204 GLN H . 17503 1 792 . 1 1 224 224 GLN C C 13 179.190 0.046 . 1 . 887 . . 204 GLN C . 17503 1 793 . 1 1 224 224 GLN CA C 13 58.176 0.036 . 1 . 829 . . 204 GLN CA . 17503 1 794 . 1 1 224 224 GLN N N 15 117.795 0.028 . 1 . 256 . . 204 GLN N . 17503 1 795 . 1 1 225 225 PHE H H 1 7.039 0.007 . 1 . 882 . . 205 PHE H . 17503 1 796 . 1 1 225 225 PHE C C 13 176.228 0.022 . 1 . 888 . . 205 PHE C . 17503 1 797 . 1 1 225 225 PHE CA C 13 60.701 0.046 . 1 . 889 . . 205 PHE CA . 17503 1 798 . 1 1 225 225 PHE CB C 13 37.484 0.068 . 1 . 890 . . 205 PHE CB . 17503 1 799 . 1 1 225 225 PHE N N 15 118.870 0.032 . 1 . 881 . . 205 PHE N . 17503 1 800 . 1 1 226 226 TYR H H 1 7.705 0.005 . 1 . 884 . . 206 TYR H . 17503 1 801 . 1 1 226 226 TYR C C 13 178.170 0.024 . 1 . 891 . . 206 TYR C . 17503 1 802 . 1 1 226 226 TYR CA C 13 58.648 0.079 . 1 . 892 . . 206 TYR CA . 17503 1 803 . 1 1 226 226 TYR CB C 13 34.906 0.050 . 1 . 893 . . 206 TYR CB . 17503 1 804 . 1 1 226 226 TYR N N 15 117.907 0.029 . 1 . 883 . . 206 TYR N . 17503 1 805 . 1 1 227 227 ASN H H 1 8.389 0.008 . 1 . 895 . . 207 ASN H . 17503 1 806 . 1 1 227 227 ASN C C 13 176.753 0.017 . 1 . 896 . . 207 ASN C . 17503 1 807 . 1 1 227 227 ASN CA C 13 55.605 0.006 . 1 . 897 . . 207 ASN CA . 17503 1 808 . 1 1 227 227 ASN CB C 13 37.632 0.029 . 1 . 898 . . 207 ASN CB . 17503 1 809 . 1 1 227 227 ASN N N 15 117.042 0.025 . 1 . 894 . . 207 ASN N . 17503 1 810 . 1 1 228 228 PHE H H 1 7.119 0.002 . 1 . 155 . . 208 PHE H . 17503 1 811 . 1 1 228 228 PHE C C 13 176.052 0.027 . 1 . 817 . . 208 PHE C . 17503 1 812 . 1 1 228 228 PHE CA C 13 59.702 0.01 . 1 . 816 . . 208 PHE CA . 17503 1 813 . 1 1 228 228 PHE N N 15 120.391 0.026 . 1 . 156 . . 208 PHE N . 17503 1 814 . 1 1 229 229 ILE H H 1 7.259 0.008 . 1 . 261 . . 209 ILE H . 17503 1 815 . 1 1 229 229 ILE C C 13 179.211 0.007 . 1 . 814 . . 209 ILE C . 17503 1 816 . 1 1 229 229 ILE CA C 13 60.827 0.047 . 1 . 815 . . 209 ILE CA . 17503 1 817 . 1 1 229 229 ILE CB C 13 34.447 0.040 . 1 . 899 . . 209 ILE CB . 17503 1 818 . 1 1 229 229 ILE N N 15 117.654 0.038 . 1 . 262 . . 209 ILE N . 17503 1 819 . 1 1 230 230 ASP H H 1 7.932 0.006 . 1 . 219 . . 210 ASP H . 17503 1 820 . 1 1 230 230 ASP C C 13 177.718 0.017 . 1 . 900 . . 210 ASP C . 17503 1 821 . 1 1 230 230 ASP CA C 13 56.068 0.016 . 1 . 901 . . 210 ASP CA . 17503 1 822 . 1 1 230 230 ASP CB C 13 40.398 0.095 . 1 . 902 . . 210 ASP CB . 17503 1 823 . 1 1 230 230 ASP N N 15 118.848 0.037 . 1 . 220 . . 210 ASP N . 17503 1 824 . 1 1 231 231 LYS H H 1 7.295 0.008 . 1 . 886 . . 211 LYS H . 17503 1 825 . 1 1 231 231 LYS C C 13 177.245 0.012 . 1 . 903 . . 211 LYS C . 17503 1 826 . 1 1 231 231 LYS CA C 13 56.443 0.005 . 1 . 904 . . 211 LYS CA . 17503 1 827 . 1 1 231 231 LYS CB C 13 31.111 0.052 . 1 . 905 . . 211 LYS CB . 17503 1 828 . 1 1 231 231 LYS N N 15 117.283 0.028 . 1 . 885 . . 211 LYS N . 17503 1 829 . 1 1 232 232 LEU H H 1 7.313 0.006 . 1 . 179 . . 212 LEU H . 17503 1 830 . 1 1 232 232 LEU C C 13 176.319 0.006 . 1 . 823 . . 212 LEU C . 17503 1 831 . 1 1 232 232 LEU CA C 13 54.862 0.007 . 1 . 822 . . 212 LEU CA . 17503 1 832 . 1 1 232 232 LEU CB C 13 41.160 0.011 . 1 . 906 . . 212 LEU CB . 17503 1 833 . 1 1 232 232 LEU N N 15 119.737 0.03 . 1 . 180 . . 212 LEU N . 17503 1 834 . 1 1 233 233 ASP H H 1 7.458 0.007 . 1 . 59 . . 213 ASP H . 17503 1 835 . 1 1 233 233 ASP C C 13 180.868 0.056 . 1 . 907 . . 213 ASP C . 17503 1 836 . 1 1 233 233 ASP CA C 13 55.717 0.032 . 1 . 908 . . 213 ASP CA . 17503 1 837 . 1 1 233 233 ASP CB C 13 41.638 0.104 . 1 . 909 . . 213 ASP CB . 17503 1 838 . 1 1 233 233 ASP N N 15 123.582 0.024 . 1 . 60 . . 213 ASP N . 17503 1 stop_ save_