data_26950 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26950 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for New Delhi beta lactamase 1 (in presence of Zn ions). ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-22 _Entry.Accession_date 2016-11-22 _Entry.Last_release_date 2016-11-22 _Entry.Original_release_date 2016-11-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gwladys Riviere . . . . 26950 2 Nelly Morellet . . . . 26950 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of structural chemistry and biology -ICSN' . 26950 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26950 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 632 26950 '15N chemical shifts' 209 26950 '1H chemical shifts' 209 26950 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-07-22 . original BMRB . 26950 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26952 'NDM-1 (without ligand, without Zn)' 26950 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 26950 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32426604 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Characterization of the Influence of Zinc(II) Ions on the Structural and Dynamic Behavior of the New Delhi Metallo-beta-Lactamase-1 and on the Binding with Flavonols as Inhibitors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Omega' _Citation.Journal_name_full 'ACS omega' _Citation.Journal_volume 5 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2470-1343 _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 10466 _Citation.Page_last 10480 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gwladys Riviere G. . . . 26950 1 2 Saoussen Oueslati S. . . . 26950 1 3 Maud Gayral M. . . . 26950 1 4 Jean-Bernard Crechet J. B. . . 26950 1 5 Naima Nhiri N. . . . 26950 1 6 Eric Jacquet E. . . . 26950 1 7 Jean-Christophe Cintrat J. C. . . 26950 1 8 Francois Giraud F. . . . 26950 1 9 Carine 'van Heijenoort' C. . . . 26950 1 10 Ewen Lescop E. . . . 26950 1 11 Stephanie Pethe S. . . . 26950 1 12 Bogdan Iorga B. I. . . 26950 1 13 Thierry Naas T. . . . 26950 1 14 Eric Guittet E. . . . 26950 1 15 Nelly Morellet N. . . . 26950 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NDM-1 26950 1 NMR 26950 1 Zn 26950 1 'antibiotic resistance' 26950 1 flavonoids 26950 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 26950 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 21774017 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Crystal structure of New Delhi metallo-beta-lactamase reveals molecular basis for antibiotic resistance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 9 _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 1484 _Citation.Page_last 1491 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Dustin King . . . . 26950 2 2 Natalie Strynadka . . . . 26950 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26950 _Assembly.ID 1 _Assembly.Name NDM-1_Zn _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 NDM-1 1 $New_Delhi_beta_lactamase_1 A . yes native no no . . . 26950 1 2 'ZINC ION' 2 $entity_ZN A . no native no no . . . 26950 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes EMBL KP770033 . . na . . . 26950 1 yes PDB 3SPU . . X-ray 2.1 'NDM-1 Crystal Structure' . 26950 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 26950 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Hydrolase, antibiotic resistance' 26950 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_New_Delhi_beta_lactamase_1 _Entity.Sf_category entity _Entity.Sf_framecode New_Delhi_beta_lactamase_1 _Entity.Entry_ID 26950 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name New_Delhi_beta_lactamase_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGEIRPTIGQQMETGDQRFG DLVFRQLAPNVWQHTSYLDM PGFGAVASNGLIVRDGGRVL VVDTAWTDDQTAQILNWIKQ EINLPVALAVVTHAHQDKMG GMDALHAAGIATYANALSNQ LAPQEGMVAAQHSLTFAANG WVEPATAPNFGPLKVFYPGP GHTSDNITVGIDGTDIAFGG CLIKDSKAKSLGNLGDADTE HYAASARAFGAAFPKASMIV MSHSAPDSRAAITHTARMAD KLRLEHHHHHHHH ; _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 253 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.5.2.6 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes EMBL KP770033 . NDM-1 . . . . . . . . . . . . . . 26950 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Antiobiotic resistance' 26950 1 Hydrolase 26950 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 28 MET . 26950 1 2 29 GLY . 26950 1 3 30 GLU . 26950 1 4 31 ILE . 26950 1 5 32 ARG . 26950 1 6 33 PRO . 26950 1 7 34 THR . 26950 1 8 35 ILE . 26950 1 9 36 GLY . 26950 1 10 37 GLN . 26950 1 11 38 GLN . 26950 1 12 39 MET . 26950 1 13 40 GLU . 26950 1 14 41 THR . 26950 1 15 42 GLY . 26950 1 16 43 ASP . 26950 1 17 44 GLN . 26950 1 18 45 ARG . 26950 1 19 46 PHE . 26950 1 20 47 GLY . 26950 1 21 48 ASP . 26950 1 22 49 LEU . 26950 1 23 50 VAL . 26950 1 24 51 PHE . 26950 1 25 52 ARG . 26950 1 26 53 GLN . 26950 1 27 54 LEU . 26950 1 28 55 ALA . 26950 1 29 56 PRO . 26950 1 30 57 ASN . 26950 1 31 58 VAL . 26950 1 32 59 TRP . 26950 1 33 60 GLN . 26950 1 34 61 HIS . 26950 1 35 62 THR . 26950 1 36 63 SER . 26950 1 37 64 TYR . 26950 1 38 65 LEU . 26950 1 39 66 ASP . 26950 1 40 67 MET . 26950 1 41 68 PRO . 26950 1 42 69 GLY . 26950 1 43 70 PHE . 26950 1 44 71 GLY . 26950 1 45 72 ALA . 26950 1 46 73 VAL . 26950 1 47 74 ALA . 26950 1 48 75 SER . 26950 1 49 76 ASN . 26950 1 50 77 GLY . 26950 1 51 78 LEU . 26950 1 52 79 ILE . 26950 1 53 80 VAL . 26950 1 54 81 ARG . 26950 1 55 82 ASP . 26950 1 56 83 GLY . 26950 1 57 84 GLY . 26950 1 58 85 ARG . 26950 1 59 86 VAL . 26950 1 60 87 LEU . 26950 1 61 88 VAL . 26950 1 62 89 VAL . 26950 1 63 90 ASP . 26950 1 64 91 THR . 26950 1 65 92 ALA . 26950 1 66 93 TRP . 26950 1 67 94 THR . 26950 1 68 95 ASP . 26950 1 69 96 ASP . 26950 1 70 97 GLN . 26950 1 71 98 THR . 26950 1 72 99 ALA . 26950 1 73 100 GLN . 26950 1 74 101 ILE . 26950 1 75 102 LEU . 26950 1 76 103 ASN . 26950 1 77 104 TRP . 26950 1 78 105 ILE . 26950 1 79 106 LYS . 26950 1 80 107 GLN . 26950 1 81 108 GLU . 26950 1 82 109 ILE . 26950 1 83 110 ASN . 26950 1 84 111 LEU . 26950 1 85 112 PRO . 26950 1 86 113 VAL . 26950 1 87 114 ALA . 26950 1 88 115 LEU . 26950 1 89 116 ALA . 26950 1 90 117 VAL . 26950 1 91 118 VAL . 26950 1 92 119 THR . 26950 1 93 120 HIS . 26950 1 94 121 ALA . 26950 1 95 122 HIS . 26950 1 96 123 GLN . 26950 1 97 124 ASP . 26950 1 98 125 LYS . 26950 1 99 126 MET . 26950 1 100 127 GLY . 26950 1 101 128 GLY . 26950 1 102 129 MET . 26950 1 103 130 ASP . 26950 1 104 131 ALA . 26950 1 105 132 LEU . 26950 1 106 133 HIS . 26950 1 107 134 ALA . 26950 1 108 135 ALA . 26950 1 109 136 GLY . 26950 1 110 137 ILE . 26950 1 111 138 ALA . 26950 1 112 139 THR . 26950 1 113 140 TYR . 26950 1 114 141 ALA . 26950 1 115 142 ASN . 26950 1 116 143 ALA . 26950 1 117 144 LEU . 26950 1 118 145 SER . 26950 1 119 146 ASN . 26950 1 120 147 GLN . 26950 1 121 148 LEU . 26950 1 122 149 ALA . 26950 1 123 150 PRO . 26950 1 124 151 GLN . 26950 1 125 152 GLU . 26950 1 126 153 GLY . 26950 1 127 154 MET . 26950 1 128 155 VAL . 26950 1 129 156 ALA . 26950 1 130 157 ALA . 26950 1 131 158 GLN . 26950 1 132 159 HIS . 26950 1 133 160 SER . 26950 1 134 161 LEU . 26950 1 135 162 THR . 26950 1 136 163 PHE . 26950 1 137 164 ALA . 26950 1 138 165 ALA . 26950 1 139 166 ASN . 26950 1 140 167 GLY . 26950 1 141 168 TRP . 26950 1 142 169 VAL . 26950 1 143 170 GLU . 26950 1 144 171 PRO . 26950 1 145 172 ALA . 26950 1 146 173 THR . 26950 1 147 174 ALA . 26950 1 148 175 PRO . 26950 1 149 176 ASN . 26950 1 150 177 PHE . 26950 1 151 178 GLY . 26950 1 152 179 PRO . 26950 1 153 180 LEU . 26950 1 154 181 LYS . 26950 1 155 182 VAL . 26950 1 156 183 PHE . 26950 1 157 184 TYR . 26950 1 158 185 PRO . 26950 1 159 186 GLY . 26950 1 160 187 PRO . 26950 1 161 188 GLY . 26950 1 162 189 HIS . 26950 1 163 190 THR . 26950 1 164 191 SER . 26950 1 165 192 ASP . 26950 1 166 193 ASN . 26950 1 167 194 ILE . 26950 1 168 195 THR . 26950 1 169 196 VAL . 26950 1 170 197 GLY . 26950 1 171 198 ILE . 26950 1 172 199 ASP . 26950 1 173 200 GLY . 26950 1 174 201 THR . 26950 1 175 202 ASP . 26950 1 176 203 ILE . 26950 1 177 204 ALA . 26950 1 178 205 PHE . 26950 1 179 206 GLY . 26950 1 180 207 GLY . 26950 1 181 208 CYS . 26950 1 182 209 LEU . 26950 1 183 210 ILE . 26950 1 184 211 LYS . 26950 1 185 212 ASP . 26950 1 186 213 SER . 26950 1 187 214 LYS . 26950 1 188 215 ALA . 26950 1 189 216 LYS . 26950 1 190 217 SER . 26950 1 191 218 LEU . 26950 1 192 219 GLY . 26950 1 193 220 ASN . 26950 1 194 221 LEU . 26950 1 195 222 GLY . 26950 1 196 223 ASP . 26950 1 197 224 ALA . 26950 1 198 225 ASP . 26950 1 199 226 THR . 26950 1 200 227 GLU . 26950 1 201 228 HIS . 26950 1 202 229 TYR . 26950 1 203 230 ALA . 26950 1 204 231 ALA . 26950 1 205 232 SER . 26950 1 206 233 ALA . 26950 1 207 234 ARG . 26950 1 208 235 ALA . 26950 1 209 236 PHE . 26950 1 210 237 GLY . 26950 1 211 238 ALA . 26950 1 212 239 ALA . 26950 1 213 240 PHE . 26950 1 214 241 PRO . 26950 1 215 242 LYS . 26950 1 216 243 ALA . 26950 1 217 244 SER . 26950 1 218 245 MET . 26950 1 219 246 ILE . 26950 1 220 247 VAL . 26950 1 221 248 MET . 26950 1 222 249 SER . 26950 1 223 250 HIS . 26950 1 224 251 SER . 26950 1 225 252 ALA . 26950 1 226 253 PRO . 26950 1 227 254 ASP . 26950 1 228 255 SER . 26950 1 229 256 ARG . 26950 1 230 257 ALA . 26950 1 231 258 ALA . 26950 1 232 259 ILE . 26950 1 233 260 THR . 26950 1 234 261 HIS . 26950 1 235 262 THR . 26950 1 236 263 ALA . 26950 1 237 264 ARG . 26950 1 238 265 MET . 26950 1 239 266 ALA . 26950 1 240 267 ASP . 26950 1 241 268 LYS . 26950 1 242 269 LEU . 26950 1 243 270 ARG . 26950 1 244 271 LEU . 26950 1 245 272 GLU . 26950 1 246 273 HIS . 26950 1 247 274 HIS . 26950 1 248 275 HIS . 26950 1 249 276 HIS . 26950 1 250 277 HIS . 26950 1 251 278 HIS . 26950 1 252 279 HIS . 26950 1 253 280 HIS . 26950 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 26950 1 . GLY 2 2 26950 1 . GLU 3 3 26950 1 . ILE 4 4 26950 1 . ARG 5 5 26950 1 . PRO 6 6 26950 1 . THR 7 7 26950 1 . ILE 8 8 26950 1 . GLY 9 9 26950 1 . GLN 10 10 26950 1 . GLN 11 11 26950 1 . MET 12 12 26950 1 . GLU 13 13 26950 1 . THR 14 14 26950 1 . GLY 15 15 26950 1 . ASP 16 16 26950 1 . GLN 17 17 26950 1 . ARG 18 18 26950 1 . PHE 19 19 26950 1 . GLY 20 20 26950 1 . ASP 21 21 26950 1 . LEU 22 22 26950 1 . VAL 23 23 26950 1 . PHE 24 24 26950 1 . ARG 25 25 26950 1 . GLN 26 26 26950 1 . LEU 27 27 26950 1 . ALA 28 28 26950 1 . PRO 29 29 26950 1 . ASN 30 30 26950 1 . VAL 31 31 26950 1 . TRP 32 32 26950 1 . GLN 33 33 26950 1 . HIS 34 34 26950 1 . THR 35 35 26950 1 . SER 36 36 26950 1 . TYR 37 37 26950 1 . LEU 38 38 26950 1 . ASP 39 39 26950 1 . MET 40 40 26950 1 . PRO 41 41 26950 1 . GLY 42 42 26950 1 . PHE 43 43 26950 1 . GLY 44 44 26950 1 . ALA 45 45 26950 1 . VAL 46 46 26950 1 . ALA 47 47 26950 1 . SER 48 48 26950 1 . ASN 49 49 26950 1 . GLY 50 50 26950 1 . LEU 51 51 26950 1 . ILE 52 52 26950 1 . VAL 53 53 26950 1 . ARG 54 54 26950 1 . ASP 55 55 26950 1 . GLY 56 56 26950 1 . GLY 57 57 26950 1 . ARG 58 58 26950 1 . VAL 59 59 26950 1 . LEU 60 60 26950 1 . VAL 61 61 26950 1 . VAL 62 62 26950 1 . ASP 63 63 26950 1 . THR 64 64 26950 1 . ALA 65 65 26950 1 . TRP 66 66 26950 1 . THR 67 67 26950 1 . ASP 68 68 26950 1 . ASP 69 69 26950 1 . GLN 70 70 26950 1 . THR 71 71 26950 1 . ALA 72 72 26950 1 . GLN 73 73 26950 1 . ILE 74 74 26950 1 . LEU 75 75 26950 1 . ASN 76 76 26950 1 . TRP 77 77 26950 1 . ILE 78 78 26950 1 . LYS 79 79 26950 1 . GLN 80 80 26950 1 . GLU 81 81 26950 1 . ILE 82 82 26950 1 . ASN 83 83 26950 1 . LEU 84 84 26950 1 . PRO 85 85 26950 1 . VAL 86 86 26950 1 . ALA 87 87 26950 1 . LEU 88 88 26950 1 . ALA 89 89 26950 1 . VAL 90 90 26950 1 . VAL 91 91 26950 1 . THR 92 92 26950 1 . HIS 93 93 26950 1 . ALA 94 94 26950 1 . HIS 95 95 26950 1 . GLN 96 96 26950 1 . ASP 97 97 26950 1 . LYS 98 98 26950 1 . MET 99 99 26950 1 . GLY 100 100 26950 1 . GLY 101 101 26950 1 . MET 102 102 26950 1 . ASP 103 103 26950 1 . ALA 104 104 26950 1 . LEU 105 105 26950 1 . HIS 106 106 26950 1 . ALA 107 107 26950 1 . ALA 108 108 26950 1 . GLY 109 109 26950 1 . ILE 110 110 26950 1 . ALA 111 111 26950 1 . THR 112 112 26950 1 . TYR 113 113 26950 1 . ALA 114 114 26950 1 . ASN 115 115 26950 1 . ALA 116 116 26950 1 . LEU 117 117 26950 1 . SER 118 118 26950 1 . ASN 119 119 26950 1 . GLN 120 120 26950 1 . LEU 121 121 26950 1 . ALA 122 122 26950 1 . PRO 123 123 26950 1 . GLN 124 124 26950 1 . GLU 125 125 26950 1 . GLY 126 126 26950 1 . MET 127 127 26950 1 . VAL 128 128 26950 1 . ALA 129 129 26950 1 . ALA 130 130 26950 1 . GLN 131 131 26950 1 . HIS 132 132 26950 1 . SER 133 133 26950 1 . LEU 134 134 26950 1 . THR 135 135 26950 1 . PHE 136 136 26950 1 . ALA 137 137 26950 1 . ALA 138 138 26950 1 . ASN 139 139 26950 1 . GLY 140 140 26950 1 . TRP 141 141 26950 1 . VAL 142 142 26950 1 . GLU 143 143 26950 1 . PRO 144 144 26950 1 . ALA 145 145 26950 1 . THR 146 146 26950 1 . ALA 147 147 26950 1 . PRO 148 148 26950 1 . ASN 149 149 26950 1 . PHE 150 150 26950 1 . GLY 151 151 26950 1 . PRO 152 152 26950 1 . LEU 153 153 26950 1 . LYS 154 154 26950 1 . VAL 155 155 26950 1 . PHE 156 156 26950 1 . TYR 157 157 26950 1 . PRO 158 158 26950 1 . GLY 159 159 26950 1 . PRO 160 160 26950 1 . GLY 161 161 26950 1 . HIS 162 162 26950 1 . THR 163 163 26950 1 . SER 164 164 26950 1 . ASP 165 165 26950 1 . ASN 166 166 26950 1 . ILE 167 167 26950 1 . THR 168 168 26950 1 . VAL 169 169 26950 1 . GLY 170 170 26950 1 . ILE 171 171 26950 1 . ASP 172 172 26950 1 . GLY 173 173 26950 1 . THR 174 174 26950 1 . ASP 175 175 26950 1 . ILE 176 176 26950 1 . ALA 177 177 26950 1 . PHE 178 178 26950 1 . GLY 179 179 26950 1 . GLY 180 180 26950 1 . CYS 181 181 26950 1 . LEU 182 182 26950 1 . ILE 183 183 26950 1 . LYS 184 184 26950 1 . ASP 185 185 26950 1 . SER 186 186 26950 1 . LYS 187 187 26950 1 . ALA 188 188 26950 1 . LYS 189 189 26950 1 . SER 190 190 26950 1 . LEU 191 191 26950 1 . GLY 192 192 26950 1 . ASN 193 193 26950 1 . LEU 194 194 26950 1 . GLY 195 195 26950 1 . ASP 196 196 26950 1 . ALA 197 197 26950 1 . ASP 198 198 26950 1 . THR 199 199 26950 1 . GLU 200 200 26950 1 . HIS 201 201 26950 1 . TYR 202 202 26950 1 . ALA 203 203 26950 1 . ALA 204 204 26950 1 . SER 205 205 26950 1 . ALA 206 206 26950 1 . ARG 207 207 26950 1 . ALA 208 208 26950 1 . PHE 209 209 26950 1 . GLY 210 210 26950 1 . ALA 211 211 26950 1 . ALA 212 212 26950 1 . PHE 213 213 26950 1 . PRO 214 214 26950 1 . LYS 215 215 26950 1 . ALA 216 216 26950 1 . SER 217 217 26950 1 . MET 218 218 26950 1 . ILE 219 219 26950 1 . VAL 220 220 26950 1 . MET 221 221 26950 1 . SER 222 222 26950 1 . HIS 223 223 26950 1 . SER 224 224 26950 1 . ALA 225 225 26950 1 . PRO 226 226 26950 1 . ASP 227 227 26950 1 . SER 228 228 26950 1 . ARG 229 229 26950 1 . ALA 230 230 26950 1 . ALA 231 231 26950 1 . ILE 232 232 26950 1 . THR 233 233 26950 1 . HIS 234 234 26950 1 . THR 235 235 26950 1 . ALA 236 236 26950 1 . ARG 237 237 26950 1 . MET 238 238 26950 1 . ALA 239 239 26950 1 . ASP 240 240 26950 1 . LYS 241 241 26950 1 . LEU 242 242 26950 1 . ARG 243 243 26950 1 . LEU 244 244 26950 1 . GLU 245 245 26950 1 . HIS 246 246 26950 1 . HIS 247 247 26950 1 . HIS 248 248 26950 1 . HIS 249 249 26950 1 . HIS 250 250 26950 1 . HIS 251 251 26950 1 . HIS 252 252 26950 1 . HIS 253 253 26950 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 26950 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 26950 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 26950 2 ZN 'Three letter code' 26950 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 26950 2 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 26950 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $New_Delhi_beta_lactamase_1 . 573 organism . 'Klebsiella pneumoniae' 'Klebsiella pneumoniae' . . Bacteria . Klebsiella pneumoniae . . . . . . . . . . . blaNDM-1 . 26950 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 26950 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $New_Delhi_beta_lactamase_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET41b . . . 26950 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 26950 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 26950 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 26950 ZN [Zn++] SMILES CACTVS 3.341 26950 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 26950 ZN [Zn+2] SMILES ACDLabs 10.04 26950 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 26950 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26950 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 26950 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26950 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26950 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26950 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.1M Bis-Tris-HCl pH 7.0 buffer, 150 mM NaCl,supplemented by 1.75 equivalent of ZnCl2' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'New Delhi beta lactamase 1' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $New_Delhi_beta_lactamase_1 . . 0.75 0.5 1 mM . . . . 26950 1 2 'Bis-Tris-HCl pH 7.0 buffer' 'natural abundance' . . . . . . 0.1 . . M . . . . 26950 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 26950 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26950 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '0.1M Bis-Tris-HCl pH 7.0 buffer supplemented by 1.75 equivalent of ZnCl2' 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' 150 . mM 26950 1 pH 7 . pH 26950 1 pressure 1 . atm 26950 1 temperature 308 . K 26950 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 26950 _Software.ID 1 _Software.Type . _Software.Name CCPN _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26950 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26950 1 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 26950 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26950 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26950 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 26950 1 2 spectrometer_2 Bruker Avance . 800 . . . 26950 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26950 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 26950 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 26950 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 26950 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 26950 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 26950 1 6 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 26950 1 7 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 26950 1 8 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 26950 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 26950 1 10 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 26950 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 26950 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water carbon . . . . ppm 0 internal direct 1.0 . . . . . 26950 1 H 1 water protons . . . . ppm 4.8 internal direct 1.0 . . . . . 26950 1 N 15 water nitrogen . . . . ppm 0 internal direct 1.0 . . . . . 26950 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26950 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26950 1 2 '3D CBCA(CO)NH' . . . 26950 1 3 '3D HNCO' . . . 26950 1 4 '3D HNCA' . . . 26950 1 6 '3D HN(CO)CA' . . . 26950 1 7 '3D HCACO' . . . 26950 1 9 '3D 1H-15N NOESY' . . . 26950 1 10 '3D HN(COCA)CB' . . . 26950 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPN . . 26950 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY CA C 13 44.335 0.000 . 1 . . . . . 29 GLY CA . 26950 1 2 . 1 . 1 3 3 GLU C C 13 176.259 0.000 . 1 . . . . . 30 GLU C . 26950 1 3 . 1 . 1 3 3 GLU CA C 13 55.621 0.000 . 1 . . . . . 30 GLU CA . 26950 1 4 . 1 . 1 3 3 GLU CB C 13 29.757 0.000 . 1 . . . . . 30 GLU CB . 26950 1 5 . 1 . 1 4 4 ILE H H 1 8.350 0.001 . 1 . . . . . 31 ILE H . 26950 1 6 . 1 . 1 4 4 ILE C C 13 175.994 0.001 . 1 . . . . . 31 ILE C . 26950 1 7 . 1 . 1 4 4 ILE CA C 13 60.452 0.002 . 1 . . . . . 31 ILE CA . 26950 1 8 . 1 . 1 4 4 ILE CB C 13 37.349 0.001 . 1 . . . . . 31 ILE CB . 26950 1 9 . 1 . 1 4 4 ILE N N 15 123.025 0.008 . 1 . . . . . 31 ILE N . 26950 1 10 . 1 . 1 5 5 ARG H H 1 8.390 0.001 . 1 . . . . . 32 ARG H . 26950 1 11 . 1 . 1 5 5 ARG C C 13 173.960 0.000 . 1 . . . . . 32 ARG C . 26950 1 12 . 1 . 1 5 5 ARG CA C 13 53.076 0.005 . 1 . . . . . 32 ARG CA . 26950 1 13 . 1 . 1 5 5 ARG CB C 13 29.256 0.000 . 1 . . . . . 32 ARG CB . 26950 1 14 . 1 . 1 5 5 ARG N N 15 126.848 0.002 . 1 . . . . . 32 ARG N . 26950 1 15 . 1 . 1 6 6 PRO C C 13 176.900 0.005 . 1 . . . . . 33 PRO C . 26950 1 16 . 1 . 1 6 6 PRO CA C 13 62.415 0.001 . 1 . . . . . 33 PRO CA . 26950 1 17 . 1 . 1 6 6 PRO CB C 13 31.163 0.000 . 1 . . . . . 33 PRO CB . 26950 1 18 . 1 . 1 7 7 THR H H 1 8.228 0.001 . 1 . . . . . 34 THR H . 26950 1 19 . 1 . 1 7 7 THR C C 13 174.538 0.002 . 1 . . . . . 34 THR C . 26950 1 20 . 1 . 1 7 7 THR CA C 13 61.314 0.001 . 1 . . . . . 34 THR CA . 26950 1 21 . 1 . 1 7 7 THR CB C 13 69.293 0.002 . 1 . . . . . 34 THR CB . 26950 1 22 . 1 . 1 7 7 THR N N 15 115.114 0.010 . 1 . . . . . 34 THR N . 26950 1 23 . 1 . 1 8 8 ILE H H 1 8.094 0.000 . 1 . . . . . 35 ILE H . 26950 1 24 . 1 . 1 8 8 ILE C C 13 176.598 0.001 . 1 . . . . . 35 ILE C . 26950 1 25 . 1 . 1 8 8 ILE CA C 13 60.799 0.003 . 1 . . . . . 35 ILE CA . 26950 1 26 . 1 . 1 8 8 ILE CB C 13 37.690 0.002 . 1 . . . . . 35 ILE CB . 26950 1 27 . 1 . 1 8 8 ILE N N 15 123.021 0.001 . 1 . . . . . 35 ILE N . 26950 1 28 . 1 . 1 9 9 GLY H H 1 8.367 0.001 . 1 . . . . . 36 GLY H . 26950 1 29 . 1 . 1 9 9 GLY C C 13 173.979 0.016 . 1 . . . . . 36 GLY C . 26950 1 30 . 1 . 1 9 9 GLY CA C 13 44.650 0.007 . 1 . . . . . 36 GLY CA . 26950 1 31 . 1 . 1 9 9 GLY N N 15 112.312 0.001 . 1 . . . . . 36 GLY N . 26950 1 32 . 1 . 1 10 10 GLN H H 1 8.094 0.001 . 1 . . . . . 37 GLN H . 26950 1 33 . 1 . 1 10 10 GLN C C 13 175.877 0.008 . 1 . . . . . 37 GLN C . 26950 1 34 . 1 . 1 10 10 GLN CA C 13 55.317 0.003 . 1 . . . . . 37 GLN CA . 26950 1 35 . 1 . 1 10 10 GLN CB C 13 28.712 0.003 . 1 . . . . . 37 GLN CB . 26950 1 36 . 1 . 1 10 10 GLN N N 15 119.711 0.004 . 1 . . . . . 37 GLN N . 26950 1 37 . 1 . 1 11 11 GLN H H 1 8.404 0.001 . 1 . . . . . 38 GLN H . 26950 1 38 . 1 . 1 11 11 GLN C C 13 175.811 0.003 . 1 . . . . . 38 GLN C . 26950 1 39 . 1 . 1 11 11 GLN CA C 13 55.324 0.002 . 1 . . . . . 38 GLN CA . 26950 1 40 . 1 . 1 11 11 GLN CB C 13 28.359 0.002 . 1 . . . . . 38 GLN CB . 26950 1 41 . 1 . 1 11 11 GLN N N 15 121.606 0.017 . 1 . . . . . 38 GLN N . 26950 1 42 . 1 . 1 12 12 MET H H 1 8.332 0.000 . 1 . . . . . 39 MET H . 26950 1 43 . 1 . 1 12 12 MET C C 13 176.187 0.025 . 1 . . . . . 39 MET C . 26950 1 44 . 1 . 1 12 12 MET CA C 13 55.039 0.003 . 1 . . . . . 39 MET CA . 26950 1 45 . 1 . 1 12 12 MET CB C 13 32.597 0.004 . 1 . . . . . 39 MET CB . 26950 1 46 . 1 . 1 12 12 MET N N 15 121.659 0.001 . 1 . . . . . 39 MET N . 26950 1 47 . 1 . 1 13 13 GLU H H 1 8.596 0.001 . 1 . . . . . 40 GLU H . 26950 1 48 . 1 . 1 13 13 GLU C C 13 176.922 0.004 . 1 . . . . . 40 GLU C . 26950 1 49 . 1 . 1 13 13 GLU CA C 13 55.721 0.003 . 1 . . . . . 40 GLU CA . 26950 1 50 . 1 . 1 13 13 GLU CB C 13 29.404 0.004 . 1 . . . . . 40 GLU CB . 26950 1 51 . 1 . 1 13 13 GLU N N 15 122.577 0.009 . 1 . . . . . 40 GLU N . 26950 1 52 . 1 . 1 14 14 THR H H 1 8.245 0.002 . 1 . . . . . 41 THR H . 26950 1 53 . 1 . 1 14 14 THR C C 13 175.295 0.005 . 1 . . . . . 41 THR C . 26950 1 54 . 1 . 1 14 14 THR CA C 13 62.233 0.000 . 1 . . . . . 41 THR CA . 26950 1 55 . 1 . 1 14 14 THR CB C 13 69.202 0.003 . 1 . . . . . 41 THR CB . 26950 1 56 . 1 . 1 14 14 THR N N 15 114.815 0.015 . 1 . . . . . 41 THR N . 26950 1 57 . 1 . 1 15 15 GLY H H 1 8.452 0.001 . 1 . . . . . 42 GLY H . 26950 1 58 . 1 . 1 15 15 GLY C C 13 173.921 0.002 . 1 . . . . . 42 GLY C . 26950 1 59 . 1 . 1 15 15 GLY CA C 13 44.560 0.001 . 1 . . . . . 42 GLY CA . 26950 1 60 . 1 . 1 15 15 GLY N N 15 111.091 0.003 . 1 . . . . . 42 GLY N . 26950 1 61 . 1 . 1 16 16 ASP H H 1 8.074 0.000 . 1 . . . . . 43 ASP H . 26950 1 62 . 1 . 1 16 16 ASP C C 13 176.064 0.002 . 1 . . . . . 43 ASP C . 26950 1 63 . 1 . 1 16 16 ASP CA C 13 54.482 0.003 . 1 . . . . . 43 ASP CA . 26950 1 64 . 1 . 1 16 16 ASP CB C 13 40.709 0.001 . 1 . . . . . 43 ASP CB . 26950 1 65 . 1 . 1 16 16 ASP N N 15 121.450 0.003 . 1 . . . . . 43 ASP N . 26950 1 66 . 1 . 1 17 17 GLN H H 1 9.037 0.001 . 1 . . . . . 44 GLN H . 26950 1 67 . 1 . 1 17 17 GLN C C 13 174.828 0.013 . 1 . . . . . 44 GLN C . 26950 1 68 . 1 . 1 17 17 GLN CA C 13 54.336 0.009 . 1 . . . . . 44 GLN CA . 26950 1 69 . 1 . 1 17 17 GLN CB C 13 30.294 0.004 . 1 . . . . . 44 GLN CB . 26950 1 70 . 1 . 1 17 17 GLN N N 15 121.701 0.009 . 1 . . . . . 44 GLN N . 26950 1 71 . 1 . 1 18 18 ARG H H 1 8.803 0.001 . 1 . . . . . 45 ARG H . 26950 1 72 . 1 . 1 18 18 ARG C C 13 176.058 0.004 . 1 . . . . . 45 ARG C . 26950 1 73 . 1 . 1 18 18 ARG CA C 13 55.257 0.001 . 1 . . . . . 45 ARG CA . 26950 1 74 . 1 . 1 18 18 ARG CB C 13 30.169 0.000 . 1 . . . . . 45 ARG CB . 26950 1 75 . 1 . 1 18 18 ARG N N 15 124.745 0.013 . 1 . . . . . 45 ARG N . 26950 1 76 . 1 . 1 19 19 PHE H H 1 8.679 0.001 . 1 . . . . . 46 PHE H . 26950 1 77 . 1 . 1 19 19 PHE C C 13 174.426 0.001 . 1 . . . . . 46 PHE C . 26950 1 78 . 1 . 1 19 19 PHE CA C 13 57.024 0.001 . 1 . . . . . 46 PHE CA . 26950 1 79 . 1 . 1 19 19 PHE CB C 13 40.645 0.001 . 1 . . . . . 46 PHE CB . 26950 1 80 . 1 . 1 19 19 PHE N N 15 127.777 0.009 . 1 . . . . . 46 PHE N . 26950 1 81 . 1 . 1 20 20 GLY H H 1 8.633 0.001 . 1 . . . . . 47 GLY H . 26950 1 82 . 1 . 1 20 20 GLY CA C 13 46.515 0.002 . 1 . . . . . 47 GLY CA . 26950 1 83 . 1 . 1 20 20 GLY N N 15 115.982 0.001 . 1 . . . . . 47 GLY N . 26950 1 84 . 1 . 1 21 21 ASP H H 1 9.227 0.001 . 1 . . . . . 48 ASP H . 26950 1 85 . 1 . 1 21 21 ASP C C 13 175.137 0.016 . 1 . . . . . 48 ASP C . 26950 1 86 . 1 . 1 21 21 ASP CA C 13 54.475 0.000 . 1 . . . . . 48 ASP CA . 26950 1 87 . 1 . 1 21 21 ASP CB C 13 40.798 0.001 . 1 . . . . . 48 ASP CB . 26950 1 88 . 1 . 1 21 21 ASP N N 15 126.855 0.020 . 1 . . . . . 48 ASP N . 26950 1 89 . 1 . 1 22 22 LEU H H 1 8.343 0.001 . 1 . . . . . 49 LEU H . 26950 1 90 . 1 . 1 22 22 LEU C C 13 176.606 0.002 . 1 . . . . . 49 LEU C . 26950 1 91 . 1 . 1 22 22 LEU CA C 13 53.442 0.008 . 1 . . . . . 49 LEU CA . 26950 1 92 . 1 . 1 22 22 LEU CB C 13 44.456 0.003 . 1 . . . . . 49 LEU CB . 26950 1 93 . 1 . 1 22 22 LEU N N 15 123.603 0.009 . 1 . . . . . 49 LEU N . 26950 1 94 . 1 . 1 23 23 VAL H H 1 8.114 0.001 . 1 . . . . . 50 VAL H . 26950 1 95 . 1 . 1 23 23 VAL C C 13 174.014 0.019 . 1 . . . . . 50 VAL C . 26950 1 96 . 1 . 1 23 23 VAL CA C 13 60.643 0.005 . 1 . . . . . 50 VAL CA . 26950 1 97 . 1 . 1 23 23 VAL CB C 13 34.347 0.002 . 1 . . . . . 50 VAL CB . 26950 1 98 . 1 . 1 23 23 VAL N N 15 118.954 0.000 . 1 . . . . . 50 VAL N . 26950 1 99 . 1 . 1 24 24 PHE H H 1 8.918 0.001 . 1 . . . . . 51 PHE H . 26950 1 100 . 1 . 1 24 24 PHE C C 13 174.953 0.002 . 1 . . . . . 51 PHE C . 26950 1 101 . 1 . 1 24 24 PHE CA C 13 55.834 0.002 . 1 . . . . . 51 PHE CA . 26950 1 102 . 1 . 1 24 24 PHE CB C 13 41.825 0.002 . 1 . . . . . 51 PHE CB . 26950 1 103 . 1 . 1 24 24 PHE N N 15 123.864 0.016 . 1 . . . . . 51 PHE N . 26950 1 104 . 1 . 1 25 25 ARG H H 1 8.610 0.001 . 1 . . . . . 52 ARG H . 26950 1 105 . 1 . 1 25 25 ARG C C 13 175.090 0.001 . 1 . . . . . 52 ARG C . 26950 1 106 . 1 . 1 25 25 ARG CA C 13 54.100 0.000 . 1 . . . . . 52 ARG CA . 26950 1 107 . 1 . 1 25 25 ARG CB C 13 33.910 0.003 . 1 . . . . . 52 ARG CB . 26950 1 108 . 1 . 1 25 25 ARG N N 15 121.702 0.003 . 1 . . . . . 52 ARG N . 26950 1 109 . 1 . 1 26 26 GLN H H 1 9.576 0.001 . 1 . . . . . 53 GLN H . 26950 1 110 . 1 . 1 26 26 GLN C C 13 175.143 0.000 . 1 . . . . . 53 GLN C . 26950 1 111 . 1 . 1 26 26 GLN CA C 13 57.084 0.003 . 1 . . . . . 53 GLN CA . 26950 1 112 . 1 . 1 26 26 GLN CB C 13 27.240 0.002 . 1 . . . . . 53 GLN CB . 26950 1 113 . 1 . 1 26 26 GLN N N 15 130.370 0.026 . 1 . . . . . 53 GLN N . 26950 1 114 . 1 . 1 27 27 LEU H H 1 8.730 0.002 . 1 . . . . . 54 LEU H . 26950 1 115 . 1 . 1 27 27 LEU C C 13 175.566 0.000 . 1 . . . . . 54 LEU C . 26950 1 116 . 1 . 1 27 27 LEU CA C 13 54.501 0.006 . 1 . . . . . 54 LEU CA . 26950 1 117 . 1 . 1 27 27 LEU CB C 13 43.016 0.001 . 1 . . . . . 54 LEU CB . 26950 1 118 . 1 . 1 27 27 LEU N N 15 127.765 0.004 . 1 . . . . . 54 LEU N . 26950 1 119 . 1 . 1 28 28 ALA H H 1 8.245 0.001 . 1 . . . . . 55 ALA H . 26950 1 120 . 1 . 1 28 28 ALA C C 13 174.412 0.000 . 1 . . . . . 55 ALA C . 26950 1 121 . 1 . 1 28 28 ALA CA C 13 49.874 0.072 . 1 . . . . . 55 ALA CA . 26950 1 122 . 1 . 1 28 28 ALA CB C 13 18.211 0.000 . 1 . . . . . 55 ALA CB . 26950 1 123 . 1 . 1 28 28 ALA N N 15 121.330 0.003 . 1 . . . . . 55 ALA N . 26950 1 124 . 1 . 1 29 29 PRO C C 13 175.028 0.000 . 1 . . . . . 56 PRO C . 26950 1 125 . 1 . 1 29 29 PRO CA C 13 59.469 0.000 . 1 . . . . . 56 PRO CA . 26950 1 126 . 1 . 1 30 30 ASN H H 1 6.666 0.010 . 1 . . . . . 57 ASN H . 26950 1 127 . 1 . 1 30 30 ASN C C 13 176.756 0.002 . 1 . . . . . 57 ASN C . 26950 1 128 . 1 . 1 30 30 ASN CA C 13 50.882 0.004 . 1 . . . . . 57 ASN CA . 26950 1 129 . 1 . 1 30 30 ASN CB C 13 38.277 0.000 . 1 . . . . . 57 ASN CB . 26950 1 130 . 1 . 1 30 30 ASN N N 15 119.223 0.000 . 1 . . . . . 57 ASN N . 26950 1 131 . 1 . 1 31 31 VAL H H 1 7.404 0.003 . 1 . . . . . 58 VAL H . 26950 1 132 . 1 . 1 31 31 VAL C C 13 173.779 0.000 . 1 . . . . . 58 VAL C . 26950 1 133 . 1 . 1 31 31 VAL CA C 13 61.127 0.001 . 1 . . . . . 58 VAL CA . 26950 1 134 . 1 . 1 31 31 VAL N N 15 116.069 0.016 . 1 . . . . . 58 VAL N . 26950 1 135 . 1 . 1 32 32 TRP H H 1 9.822 0.001 . 1 . . . . . 59 TRP H . 26950 1 136 . 1 . 1 32 32 TRP C C 13 174.194 0.003 . 1 . . . . . 59 TRP C . 26950 1 137 . 1 . 1 32 32 TRP CA C 13 56.852 0.001 . 1 . . . . . 59 TRP CA . 26950 1 138 . 1 . 1 32 32 TRP N N 15 127.669 0.006 . 1 . . . . . 59 TRP N . 26950 1 139 . 1 . 1 33 33 GLN H H 1 9.656 0.001 . 1 . . . . . 60 GLN H . 26950 1 140 . 1 . 1 33 33 GLN C C 13 175.807 0.001 . 1 . . . . . 60 GLN C . 26950 1 141 . 1 . 1 33 33 GLN CA C 13 53.605 0.000 . 1 . . . . . 60 GLN CA . 26950 1 142 . 1 . 1 33 33 GLN CB C 13 33.700 0.001 . 1 . . . . . 60 GLN CB . 26950 1 143 . 1 . 1 33 33 GLN N N 15 122.201 0.003 . 1 . . . . . 60 GLN N . 26950 1 144 . 1 . 1 34 34 HIS H H 1 7.986 0.000 . 1 . . . . . 61 HIS H . 26950 1 145 . 1 . 1 34 34 HIS C C 13 173.377 0.009 . 1 . . . . . 61 HIS C . 26950 1 146 . 1 . 1 34 34 HIS CA C 13 52.843 0.009 . 1 . . . . . 61 HIS CA . 26950 1 147 . 1 . 1 34 34 HIS CB C 13 34.617 0.014 . 1 . . . . . 61 HIS CB . 26950 1 148 . 1 . 1 34 34 HIS N N 15 126.211 0.026 . 1 . . . . . 61 HIS N . 26950 1 149 . 1 . 1 35 35 THR H H 1 8.357 0.001 . 1 . . . . . 62 THR H . 26950 1 150 . 1 . 1 35 35 THR C C 13 171.551 0.001 . 1 . . . . . 62 THR C . 26950 1 151 . 1 . 1 35 35 THR CA C 13 61.752 0.019 . 1 . . . . . 62 THR CA . 26950 1 152 . 1 . 1 35 35 THR CB C 13 71.151 0.001 . 1 . . . . . 62 THR CB . 26950 1 153 . 1 . 1 35 35 THR N N 15 117.930 0.006 . 1 . . . . . 62 THR N . 26950 1 154 . 1 . 1 36 36 SER H H 1 8.232 0.001 . 1 . . . . . 63 SER H . 26950 1 155 . 1 . 1 36 36 SER C C 13 173.209 0.003 . 1 . . . . . 63 SER C . 26950 1 156 . 1 . 1 36 36 SER CA C 13 55.496 0.012 . 1 . . . . . 63 SER CA . 26950 1 157 . 1 . 1 36 36 SER CB C 13 66.746 0.014 . 1 . . . . . 63 SER CB . 26950 1 158 . 1 . 1 36 36 SER N N 15 117.973 0.002 . 1 . . . . . 63 SER N . 26950 1 159 . 1 . 1 37 37 TYR H H 1 9.215 0.001 . 1 . . . . . 64 TYR H . 26950 1 160 . 1 . 1 37 37 TYR C C 13 174.880 0.004 . 1 . . . . . 64 TYR C . 26950 1 161 . 1 . 1 37 37 TYR CA C 13 57.471 0.003 . 1 . . . . . 64 TYR CA . 26950 1 162 . 1 . 1 37 37 TYR CB C 13 41.883 0.003 . 1 . . . . . 64 TYR CB . 26950 1 163 . 1 . 1 37 37 TYR N N 15 117.365 0.004 . 1 . . . . . 64 TYR N . 26950 1 164 . 1 . 1 38 38 LEU H H 1 7.978 0.001 . 1 . . . . . 65 LEU H . 26950 1 165 . 1 . 1 38 38 LEU C C 13 175.224 0.019 . 1 . . . . . 65 LEU C . 26950 1 166 . 1 . 1 38 38 LEU CA C 13 52.844 0.002 . 1 . . . . . 65 LEU CA . 26950 1 167 . 1 . 1 38 38 LEU CB C 13 42.739 0.006 . 1 . . . . . 65 LEU CB . 26950 1 168 . 1 . 1 38 38 LEU N N 15 123.978 0.001 . 1 . . . . . 65 LEU N . 26950 1 169 . 1 . 1 39 39 ASP H H 1 8.279 0.001 . 1 . . . . . 66 ASP H . 26950 1 170 . 1 . 1 39 39 ASP C C 13 175.268 0.018 . 1 . . . . . 66 ASP C . 26950 1 171 . 1 . 1 39 39 ASP CA C 13 53.824 0.003 . 1 . . . . . 66 ASP CA . 26950 1 172 . 1 . 1 39 39 ASP CB C 13 40.315 0.009 . 1 . . . . . 66 ASP CB . 26950 1 173 . 1 . 1 39 39 ASP N N 15 125.701 0.006 . 1 . . . . . 66 ASP N . 26950 1 174 . 1 . 1 40 40 MET H H 1 8.376 0.000 . 1 . . . . . 67 MET H . 26950 1 175 . 1 . 1 40 40 MET C C 13 173.945 0.000 . 1 . . . . . 67 MET C . 26950 1 176 . 1 . 1 40 40 MET CA C 13 51.824 0.003 . 1 . . . . . 67 MET CA . 26950 1 177 . 1 . 1 40 40 MET CB C 13 33.012 0.000 . 1 . . . . . 67 MET CB . 26950 1 178 . 1 . 1 40 40 MET N N 15 125.771 0.010 . 1 . . . . . 67 MET N . 26950 1 179 . 1 . 1 41 41 PRO C C 13 177.763 0.000 . 1 . . . . . 68 PRO C . 26950 1 180 . 1 . 1 41 41 PRO CA C 13 63.885 0.001 . 1 . . . . . 68 PRO CA . 26950 1 181 . 1 . 1 41 41 PRO CB C 13 30.616 0.000 . 1 . . . . . 68 PRO CB . 26950 1 182 . 1 . 1 42 42 GLY H H 1 8.732 0.001 . 1 . . . . . 69 GLY H . 26950 1 183 . 1 . 1 42 42 GLY C C 13 174.055 0.001 . 1 . . . . . 69 GLY C . 26950 1 184 . 1 . 1 42 42 GLY CA C 13 44.776 0.001 . 1 . . . . . 69 GLY CA . 26950 1 185 . 1 . 1 42 42 GLY N N 15 113.314 0.044 . 1 . . . . . 69 GLY N . 26950 1 186 . 1 . 1 43 43 PHE H H 1 8.100 0.001 . 1 . . . . . 70 PHE H . 26950 1 187 . 1 . 1 43 43 PHE C C 13 175.841 0.001 . 1 . . . . . 70 PHE C . 26950 1 188 . 1 . 1 43 43 PHE CA C 13 58.276 0.015 . 1 . . . . . 70 PHE CA . 26950 1 189 . 1 . 1 43 43 PHE CB C 13 41.203 0.002 . 1 . . . . . 70 PHE CB . 26950 1 190 . 1 . 1 43 43 PHE N N 15 118.358 0.005 . 1 . . . . . 70 PHE N . 26950 1 191 . 1 . 1 44 44 GLY H H 1 8.145 0.000 . 1 . . . . . 71 GLY H . 26950 1 192 . 1 . 1 44 44 GLY C C 13 172.499 0.001 . 1 . . . . . 71 GLY C . 26950 1 193 . 1 . 1 44 44 GLY CA C 13 43.987 0.002 . 1 . . . . . 71 GLY CA . 26950 1 194 . 1 . 1 44 44 GLY N N 15 109.049 0.005 . 1 . . . . . 71 GLY N . 26950 1 195 . 1 . 1 45 45 ALA H H 1 8.130 0.001 . 1 . . . . . 72 ALA H . 26950 1 196 . 1 . 1 45 45 ALA C C 13 177.958 0.001 . 1 . . . . . 72 ALA C . 26950 1 197 . 1 . 1 45 45 ALA CA C 13 51.863 0.002 . 1 . . . . . 72 ALA CA . 26950 1 198 . 1 . 1 45 45 ALA CB C 13 18.157 0.002 . 1 . . . . . 72 ALA CB . 26950 1 199 . 1 . 1 45 45 ALA N N 15 123.934 0.005 . 1 . . . . . 72 ALA N . 26950 1 200 . 1 . 1 46 46 VAL H H 1 8.832 0.001 . 1 . . . . . 73 VAL H . 26950 1 201 . 1 . 1 46 46 VAL C C 13 175.764 0.002 . 1 . . . . . 73 VAL C . 26950 1 202 . 1 . 1 46 46 VAL CA C 13 61.631 0.004 . 1 . . . . . 73 VAL CA . 26950 1 203 . 1 . 1 46 46 VAL CB C 13 32.893 0.005 . 1 . . . . . 73 VAL CB . 26950 1 204 . 1 . 1 46 46 VAL N N 15 125.692 0.007 . 1 . . . . . 73 VAL N . 26950 1 205 . 1 . 1 47 47 ALA H H 1 8.711 0.001 . 1 . . . . . 74 ALA H . 26950 1 206 . 1 . 1 47 47 ALA C C 13 177.954 0.002 . 1 . . . . . 74 ALA C . 26950 1 207 . 1 . 1 47 47 ALA CA C 13 51.200 0.001 . 1 . . . . . 74 ALA CA . 26950 1 208 . 1 . 1 47 47 ALA CB C 13 19.732 0.003 . 1 . . . . . 74 ALA CB . 26950 1 209 . 1 . 1 47 47 ALA N N 15 130.189 0.005 . 1 . . . . . 74 ALA N . 26950 1 210 . 1 . 1 48 48 SER H H 1 8.699 0.003 . 1 . . . . . 75 SER H . 26950 1 211 . 1 . 1 48 48 SER C C 13 174.360 0.017 . 1 . . . . . 75 SER C . 26950 1 212 . 1 . 1 48 48 SER CA C 13 56.754 0.005 . 1 . . . . . 75 SER CA . 26950 1 213 . 1 . 1 48 48 SER CB C 13 62.471 0.010 . 1 . . . . . 75 SER CB . 26950 1 214 . 1 . 1 48 48 SER N N 15 114.851 0.006 . 1 . . . . . 75 SER N . 26950 1 215 . 1 . 1 49 49 ASN H H 1 9.207 0.001 . 1 . . . . . 76 ASN H . 26950 1 216 . 1 . 1 49 49 ASN C C 13 175.252 0.016 . 1 . . . . . 76 ASN C . 26950 1 217 . 1 . 1 49 49 ASN CA C 13 50.528 0.006 . 1 . . . . . 76 ASN CA . 26950 1 218 . 1 . 1 49 49 ASN CB C 13 40.345 0.005 . 1 . . . . . 76 ASN CB . 26950 1 219 . 1 . 1 49 49 ASN N N 15 127.044 0.008 . 1 . . . . . 76 ASN N . 26950 1 220 . 1 . 1 50 50 GLY H H 1 7.762 0.000 . 1 . . . . . 77 GLY H . 26950 1 221 . 1 . 1 50 50 GLY C C 13 172.955 0.003 . 1 . . . . . 77 GLY C . 26950 1 222 . 1 . 1 50 50 GLY CA C 13 42.753 0.002 . 1 . . . . . 77 GLY CA . 26950 1 223 . 1 . 1 50 50 GLY N N 15 108.525 0.001 . 1 . . . . . 77 GLY N . 26950 1 224 . 1 . 1 51 51 LEU H H 1 8.836 0.001 . 1 . . . . . 78 LEU H . 26950 1 225 . 1 . 1 51 51 LEU C C 13 175.635 0.002 . 1 . . . . . 78 LEU C . 26950 1 226 . 1 . 1 51 51 LEU CA C 13 52.395 0.000 . 1 . . . . . 78 LEU CA . 26950 1 227 . 1 . 1 51 51 LEU CB C 13 46.881 0.003 . 1 . . . . . 78 LEU CB . 26950 1 228 . 1 . 1 51 51 LEU N N 15 115.878 0.017 . 1 . . . . . 78 LEU N . 26950 1 229 . 1 . 1 52 52 ILE H H 1 9.475 0.001 . 1 . . . . . 79 ILE H . 26950 1 230 . 1 . 1 52 52 ILE C C 13 174.484 0.002 . 1 . . . . . 79 ILE C . 26950 1 231 . 1 . 1 52 52 ILE CA C 13 60.400 0.003 . 1 . . . . . 79 ILE CA . 26950 1 232 . 1 . 1 52 52 ILE CB C 13 40.092 0.009 . 1 . . . . . 79 ILE CB . 26950 1 233 . 1 . 1 52 52 ILE N N 15 121.409 0.020 . 1 . . . . . 79 ILE N . 26950 1 234 . 1 . 1 53 53 VAL H H 1 9.395 0.001 . 1 . . . . . 80 VAL H . 26950 1 235 . 1 . 1 53 53 VAL C C 13 175.126 0.008 . 1 . . . . . 80 VAL C . 26950 1 236 . 1 . 1 53 53 VAL CA C 13 59.747 0.002 . 1 . . . . . 80 VAL CA . 26950 1 237 . 1 . 1 53 53 VAL CB C 13 34.782 0.004 . 1 . . . . . 80 VAL CB . 26950 1 238 . 1 . 1 53 53 VAL N N 15 126.111 0.020 . 1 . . . . . 80 VAL N . 26950 1 239 . 1 . 1 54 54 ARG H H 1 9.443 0.001 . 1 . . . . . 81 ARG H . 26950 1 240 . 1 . 1 54 54 ARG C C 13 173.668 0.002 . 1 . . . . . 81 ARG C . 26950 1 241 . 1 . 1 54 54 ARG CA C 13 55.366 0.004 . 1 . . . . . 81 ARG CA . 26950 1 242 . 1 . 1 54 54 ARG CB C 13 31.230 0.006 . 1 . . . . . 81 ARG CB . 26950 1 243 . 1 . 1 54 54 ARG N N 15 128.598 0.016 . 1 . . . . . 81 ARG N . 26950 1 244 . 1 . 1 55 55 ASP H H 1 8.931 0.000 . 1 . . . . . 82 ASP H . 26950 1 245 . 1 . 1 55 55 ASP C C 13 175.354 0.009 . 1 . . . . . 82 ASP C . 26950 1 246 . 1 . 1 55 55 ASP CA C 13 51.927 0.009 . 1 . . . . . 82 ASP CA . 26950 1 247 . 1 . 1 55 55 ASP CB C 13 43.279 0.002 . 1 . . . . . 82 ASP CB . 26950 1 248 . 1 . 1 55 55 ASP N N 15 129.102 0.025 . 1 . . . . . 82 ASP N . 26950 1 249 . 1 . 1 56 56 GLY H H 1 8.797 0.001 . 1 . . . . . 83 GLY H . 26950 1 250 . 1 . 1 56 56 GLY C C 13 174.543 0.000 . 1 . . . . . 83 GLY C . 26950 1 251 . 1 . 1 56 56 GLY CA C 13 47.056 0.011 . 1 . . . . . 83 GLY CA . 26950 1 252 . 1 . 1 56 56 GLY N N 15 113.565 0.013 . 1 . . . . . 83 GLY N . 26950 1 253 . 1 . 1 57 57 GLY H H 1 8.573 0.001 . 1 . . . . . 84 GLY H . 26950 1 254 . 1 . 1 57 57 GLY C C 13 172.948 0.010 . 1 . . . . . 84 GLY C . 26950 1 255 . 1 . 1 57 57 GLY CA C 13 45.410 0.002 . 1 . . . . . 84 GLY CA . 26950 1 256 . 1 . 1 57 57 GLY N N 15 115.255 0.001 . 1 . . . . . 84 GLY N . 26950 1 257 . 1 . 1 58 58 ARG H H 1 7.605 0.000 . 1 . . . . . 85 ARG H . 26950 1 258 . 1 . 1 58 58 ARG C C 13 172.891 0.002 . 1 . . . . . 85 ARG C . 26950 1 259 . 1 . 1 58 58 ARG CA C 13 53.677 0.000 . 1 . . . . . 85 ARG CA . 26950 1 260 . 1 . 1 58 58 ARG CB C 13 32.060 0.005 . 1 . . . . . 85 ARG CB . 26950 1 261 . 1 . 1 58 58 ARG N N 15 117.045 0.005 . 1 . . . . . 85 ARG N . 26950 1 262 . 1 . 1 59 59 VAL H H 1 8.717 0.001 . 1 . . . . . 86 VAL H . 26950 1 263 . 1 . 1 59 59 VAL C C 13 173.595 0.001 . 1 . . . . . 86 VAL C . 26950 1 264 . 1 . 1 59 59 VAL CA C 13 59.731 0.005 . 1 . . . . . 86 VAL CA . 26950 1 265 . 1 . 1 59 59 VAL CB C 13 33.396 0.001 . 1 . . . . . 86 VAL CB . 26950 1 266 . 1 . 1 59 59 VAL N N 15 118.033 0.009 . 1 . . . . . 86 VAL N . 26950 1 267 . 1 . 1 60 60 LEU H H 1 9.437 0.001 . 1 . . . . . 87 LEU H . 26950 1 268 . 1 . 1 60 60 LEU C C 13 175.294 0.001 . 1 . . . . . 87 LEU C . 26950 1 269 . 1 . 1 60 60 LEU CA C 13 52.689 0.075 . 1 . . . . . 87 LEU CA . 26950 1 270 . 1 . 1 60 60 LEU CB C 13 42.606 0.003 . 1 . . . . . 87 LEU CB . 26950 1 271 . 1 . 1 60 60 LEU N N 15 125.479 0.003 . 1 . . . . . 87 LEU N . 26950 1 272 . 1 . 1 61 61 VAL H H 1 8.004 0.001 . 1 . . . . . 88 VAL H . 26950 1 273 . 1 . 1 61 61 VAL C C 13 173.869 0.000 . 1 . . . . . 88 VAL C . 26950 1 274 . 1 . 1 61 61 VAL CA C 13 60.574 0.001 . 1 . . . . . 88 VAL CA . 26950 1 275 . 1 . 1 61 61 VAL CB C 13 34.270 0.000 . 1 . . . . . 88 VAL CB . 26950 1 276 . 1 . 1 61 61 VAL N N 15 121.767 0.019 . 1 . . . . . 88 VAL N . 26950 1 277 . 1 . 1 62 62 VAL H H 1 9.144 0.001 . 1 . . . . . 89 VAL H . 26950 1 278 . 1 . 1 62 62 VAL C C 13 175.452 0.001 . 1 . . . . . 89 VAL C . 26950 1 279 . 1 . 1 62 62 VAL CA C 13 60.932 0.001 . 1 . . . . . 89 VAL CA . 26950 1 280 . 1 . 1 62 62 VAL CB C 13 31.646 0.003 . 1 . . . . . 89 VAL CB . 26950 1 281 . 1 . 1 62 62 VAL N N 15 126.183 0.006 . 1 . . . . . 89 VAL N . 26950 1 282 . 1 . 1 63 63 ASP H H 1 8.983 0.001 . 1 . . . . . 90 ASP H . 26950 1 283 . 1 . 1 63 63 ASP C C 13 174.224 0.004 . 1 . . . . . 90 ASP C . 26950 1 284 . 1 . 1 63 63 ASP CA C 13 57.102 0.002 . 1 . . . . . 90 ASP CA . 26950 1 285 . 1 . 1 63 63 ASP CB C 13 39.153 0.006 . 1 . . . . . 90 ASP CB . 26950 1 286 . 1 . 1 63 63 ASP N N 15 117.768 0.014 . 1 . . . . . 90 ASP N . 26950 1 287 . 1 . 1 64 64 THR H H 1 8.057 0.001 . 1 . . . . . 91 THR H . 26950 1 288 . 1 . 1 64 64 THR C C 13 174.944 0.000 . 1 . . . . . 91 THR C . 26950 1 289 . 1 . 1 64 64 THR CA C 13 59.566 0.001 . 1 . . . . . 91 THR CA . 26950 1 290 . 1 . 1 64 64 THR CB C 13 68.714 0.000 . 1 . . . . . 91 THR CB . 26950 1 291 . 1 . 1 64 64 THR N N 15 104.107 0.035 . 1 . . . . . 91 THR N . 26950 1 292 . 1 . 1 65 65 ALA H H 1 6.232 0.000 . 1 . . . . . 92 ALA H . 26950 1 293 . 1 . 1 65 65 ALA N N 15 113.481 0.000 . 1 . . . . . 92 ALA N . 26950 1 294 . 1 . 1 66 66 TRP H H 1 7.015 0.002 . 1 . . . . . 93 TRP H . 26950 1 295 . 1 . 1 66 66 TRP C C 13 177.161 0.000 . 1 . . . . . 93 TRP C . 26950 1 296 . 1 . 1 66 66 TRP CA C 13 61.214 0.006 . 1 . . . . . 93 TRP CA . 26950 1 297 . 1 . 1 66 66 TRP CB C 13 34.280 0.000 . 1 . . . . . 93 TRP CB . 26950 1 298 . 1 . 1 66 66 TRP N N 15 115.800 0.015 . 1 . . . . . 93 TRP N . 26950 1 299 . 1 . 1 67 67 THR H H 1 7.230 0.001 . 1 . . . . . 94 THR H . 26950 1 300 . 1 . 1 67 67 THR C C 13 177.038 0.000 . 1 . . . . . 94 THR C . 26950 1 301 . 1 . 1 67 67 THR CA C 13 57.778 0.000 . 1 . . . . . 94 THR CA . 26950 1 302 . 1 . 1 67 67 THR CB C 13 72.586 0.009 . 1 . . . . . 94 THR CB . 26950 1 303 . 1 . 1 67 67 THR N N 15 100.079 0.003 . 1 . . . . . 94 THR N . 26950 1 304 . 1 . 1 68 68 ASP H H 1 9.089 0.001 . 1 . . . . . 95 ASP H . 26950 1 305 . 1 . 1 68 68 ASP C C 13 177.865 0.019 . 1 . . . . . 95 ASP C . 26950 1 306 . 1 . 1 68 68 ASP CA C 13 57.789 0.001 . 1 . . . . . 95 ASP CA . 26950 1 307 . 1 . 1 68 68 ASP CB C 13 40.623 0.000 . 1 . . . . . 95 ASP CB . 26950 1 308 . 1 . 1 68 68 ASP N N 15 124.650 0.004 . 1 . . . . . 95 ASP N . 26950 1 309 . 1 . 1 69 69 ASP H H 1 8.720 0.001 . 1 . . . . . 96 ASP H . 26950 1 310 . 1 . 1 69 69 ASP C C 13 179.528 0.001 . 1 . . . . . 96 ASP C . 26950 1 311 . 1 . 1 69 69 ASP CA C 13 57.187 0.002 . 1 . . . . . 96 ASP CA . 26950 1 312 . 1 . 1 69 69 ASP CB C 13 40.721 0.000 . 1 . . . . . 96 ASP CB . 26950 1 313 . 1 . 1 69 69 ASP N N 15 119.920 0.000 . 1 . . . . . 96 ASP N . 26950 1 314 . 1 . 1 70 70 GLN H H 1 7.847 0.001 . 1 . . . . . 97 GLN H . 26950 1 315 . 1 . 1 70 70 GLN C C 13 178.429 0.002 . 1 . . . . . 97 GLN C . 26950 1 316 . 1 . 1 70 70 GLN CA C 13 57.644 0.005 . 1 . . . . . 97 GLN CA . 26950 1 317 . 1 . 1 70 70 GLN CB C 13 29.477 0.001 . 1 . . . . . 97 GLN CB . 26950 1 318 . 1 . 1 70 70 GLN N N 15 116.227 0.004 . 1 . . . . . 97 GLN N . 26950 1 319 . 1 . 1 71 71 THR H H 1 7.954 0.002 . 1 . . . . . 98 THR H . 26950 1 320 . 1 . 1 71 71 THR C C 13 175.705 0.000 . 1 . . . . . 98 THR C . 26950 1 321 . 1 . 1 71 71 THR CA C 13 67.154 0.000 . 1 . . . . . 98 THR CA . 26950 1 322 . 1 . 1 71 71 THR N N 15 117.013 0.006 . 1 . . . . . 98 THR N . 26950 1 323 . 1 . 1 72 72 ALA H H 1 8.620 0.002 . 1 . . . . . 99 ALA H . 26950 1 324 . 1 . 1 72 72 ALA C C 13 180.626 0.020 . 1 . . . . . 99 ALA C . 26950 1 325 . 1 . 1 72 72 ALA CA C 13 55.127 0.005 . 1 . . . . . 99 ALA CA . 26950 1 326 . 1 . 1 72 72 ALA CB C 13 16.479 0.000 . 1 . . . . . 99 ALA CB . 26950 1 327 . 1 . 1 72 72 ALA N N 15 124.835 0.027 . 1 . . . . . 99 ALA N . 26950 1 328 . 1 . 1 73 73 GLN H H 1 7.611 0.001 . 1 . . . . . 100 GLN H . 26950 1 329 . 1 . 1 73 73 GLN C C 13 179.020 0.004 . 1 . . . . . 100 GLN C . 26950 1 330 . 1 . 1 73 73 GLN CA C 13 59.132 0.001 . 1 . . . . . 100 GLN CA . 26950 1 331 . 1 . 1 73 73 GLN CB C 13 27.828 0.051 . 1 . . . . . 100 GLN CB . 26950 1 332 . 1 . 1 73 73 GLN N N 15 117.112 0.001 . 1 . . . . . 100 GLN N . 26950 1 333 . 1 . 1 74 74 ILE H H 1 7.710 0.003 . 1 . . . . . 101 ILE H . 26950 1 334 . 1 . 1 74 74 ILE C C 13 177.734 0.046 . 1 . . . . . 101 ILE C . 26950 1 335 . 1 . 1 74 74 ILE CA C 13 66.006 0.011 . 1 . . . . . 101 ILE CA . 26950 1 336 . 1 . 1 74 74 ILE CB C 13 36.456 0.005 . 1 . . . . . 101 ILE CB . 26950 1 337 . 1 . 1 74 74 ILE N N 15 120.366 0.033 . 1 . . . . . 101 ILE N . 26950 1 338 . 1 . 1 75 75 LEU H H 1 7.425 0.003 . 1 . . . . . 102 LEU H . 26950 1 339 . 1 . 1 75 75 LEU C C 13 180.254 0.000 . 1 . . . . . 102 LEU C . 26950 1 340 . 1 . 1 75 75 LEU CA C 13 57.315 0.005 . 1 . . . . . 102 LEU CA . 26950 1 341 . 1 . 1 75 75 LEU CB C 13 38.062 0.006 . 1 . . . . . 102 LEU CB . 26950 1 342 . 1 . 1 75 75 LEU N N 15 116.069 0.002 . 1 . . . . . 102 LEU N . 26950 1 343 . 1 . 1 76 76 ASN H H 1 8.036 0.001 . 1 . . . . . 103 ASN H . 26950 1 344 . 1 . 1 76 76 ASN C C 13 176.911 0.002 . 1 . . . . . 103 ASN C . 26950 1 345 . 1 . 1 76 76 ASN CA C 13 55.351 0.000 . 1 . . . . . 103 ASN CA . 26950 1 346 . 1 . 1 76 76 ASN CB C 13 37.226 0.006 . 1 . . . . . 103 ASN CB . 26950 1 347 . 1 . 1 76 76 ASN N N 15 119.796 0.002 . 1 . . . . . 103 ASN N . 26950 1 348 . 1 . 1 77 77 TRP H H 1 8.395 0.005 . 1 . . . . . 104 TRP H . 26950 1 349 . 1 . 1 77 77 TRP CA C 13 62.028 0.002 . 1 . . . . . 104 TRP CA . 26950 1 350 . 1 . 1 77 77 TRP N N 15 125.034 0.007 . 1 . . . . . 104 TRP N . 26950 1 351 . 1 . 1 78 78 ILE H H 1 8.405 0.003 . 1 . . . . . 105 ILE H . 26950 1 352 . 1 . 1 78 78 ILE C C 13 178.265 0.018 . 1 . . . . . 105 ILE C . 26950 1 353 . 1 . 1 78 78 ILE CA C 13 65.054 0.003 . 1 . . . . . 105 ILE CA . 26950 1 354 . 1 . 1 78 78 ILE CB C 13 37.285 0.000 . 1 . . . . . 105 ILE CB . 26950 1 355 . 1 . 1 78 78 ILE N N 15 117.587 0.001 . 1 . . . . . 105 ILE N . 26950 1 356 . 1 . 1 79 79 LYS H H 1 7.523 0.001 . 1 . . . . . 106 LYS H . 26950 1 357 . 1 . 1 79 79 LYS C C 13 176.568 0.001 . 1 . . . . . 106 LYS C . 26950 1 358 . 1 . 1 79 79 LYS CA C 13 58.976 0.003 . 1 . . . . . 106 LYS CA . 26950 1 359 . 1 . 1 79 79 LYS CB C 13 30.942 0.015 . 1 . . . . . 106 LYS CB . 26950 1 360 . 1 . 1 79 79 LYS N N 15 120.521 0.010 . 1 . . . . . 106 LYS N . 26950 1 361 . 1 . 1 80 80 GLN H H 1 7.256 0.001 . 1 . . . . . 107 GLN H . 26950 1 362 . 1 . 1 80 80 GLN C C 13 177.148 0.002 . 1 . . . . . 107 GLN C . 26950 1 363 . 1 . 1 80 80 GLN CA C 13 57.749 0.008 . 1 . . . . . 107 GLN CA . 26950 1 364 . 1 . 1 80 80 GLN CB C 13 29.134 0.000 . 1 . . . . . 107 GLN CB . 26950 1 365 . 1 . 1 80 80 GLN N N 15 114.905 0.005 . 1 . . . . . 107 GLN N . 26950 1 366 . 1 . 1 81 81 GLU H H 1 8.035 0.001 . 1 . . . . . 108 GLU H . 26950 1 367 . 1 . 1 81 81 GLU CA C 13 56.154 0.008 . 1 . . . . . 108 GLU CA . 26950 1 368 . 1 . 1 81 81 GLU N N 15 115.109 0.014 . 1 . . . . . 108 GLU N . 26950 1 369 . 1 . 1 82 82 ILE H H 1 7.234 0.003 . 1 . . . . . 109 ILE H . 26950 1 370 . 1 . 1 82 82 ILE C C 13 176.158 0.004 . 1 . . . . . 109 ILE C . 26950 1 371 . 1 . 1 82 82 ILE CA C 13 61.653 0.004 . 1 . . . . . 109 ILE CA . 26950 1 372 . 1 . 1 82 82 ILE CB C 13 37.975 0.000 . 1 . . . . . 109 ILE CB . 26950 1 373 . 1 . 1 82 82 ILE N N 15 117.543 0.001 . 1 . . . . . 109 ILE N . 26950 1 374 . 1 . 1 83 83 ASN H H 1 8.629 0.003 . 1 . . . . . 110 ASN H . 26950 1 375 . 1 . 1 83 83 ASN C C 13 173.610 0.005 . 1 . . . . . 110 ASN C . 26950 1 376 . 1 . 1 83 83 ASN CA C 13 53.217 0.005 . 1 . . . . . 110 ASN CA . 26950 1 377 . 1 . 1 83 83 ASN CB C 13 35.994 0.005 . 1 . . . . . 110 ASN CB . 26950 1 378 . 1 . 1 83 83 ASN N N 15 115.322 0.009 . 1 . . . . . 110 ASN N . 26950 1 379 . 1 . 1 84 84 LEU H H 1 6.139 0.001 . 1 . . . . . 111 LEU H . 26950 1 380 . 1 . 1 84 84 LEU C C 13 173.204 0.000 . 1 . . . . . 111 LEU C . 26950 1 381 . 1 . 1 84 84 LEU CA C 13 51.071 0.000 . 1 . . . . . 111 LEU CA . 26950 1 382 . 1 . 1 84 84 LEU CB C 13 44.024 0.000 . 1 . . . . . 111 LEU CB . 26950 1 383 . 1 . 1 84 84 LEU N N 15 115.390 0.001 . 1 . . . . . 111 LEU N . 26950 1 384 . 1 . 1 85 85 PRO CA C 13 61.580 0.001 . 1 . . . . . 112 PRO CA . 26950 1 385 . 1 . 1 85 85 PRO CB C 13 31.256 0.000 . 1 . . . . . 112 PRO CB . 26950 1 386 . 1 . 1 86 86 VAL H H 1 8.423 0.001 . 1 . . . . . 113 VAL H . 26950 1 387 . 1 . 1 86 86 VAL C C 13 175.929 0.002 . 1 . . . . . 113 VAL C . 26950 1 388 . 1 . 1 86 86 VAL CA C 13 60.744 0.003 . 1 . . . . . 113 VAL CA . 26950 1 389 . 1 . 1 86 86 VAL CB C 13 29.698 0.011 . 1 . . . . . 113 VAL CB . 26950 1 390 . 1 . 1 86 86 VAL N N 15 121.199 0.002 . 1 . . . . . 113 VAL N . 26950 1 391 . 1 . 1 87 87 ALA H H 1 9.072 0.002 . 1 . . . . . 114 ALA H . 26950 1 392 . 1 . 1 87 87 ALA C C 13 178.004 0.013 . 1 . . . . . 114 ALA C . 26950 1 393 . 1 . 1 87 87 ALA CA C 13 53.490 0.004 . 1 . . . . . 114 ALA CA . 26950 1 394 . 1 . 1 87 87 ALA CB C 13 20.555 0.007 . 1 . . . . . 114 ALA CB . 26950 1 395 . 1 . 1 87 87 ALA N N 15 129.215 0.010 . 1 . . . . . 114 ALA N . 26950 1 396 . 1 . 1 88 88 LEU H H 1 7.264 0.001 . 1 . . . . . 115 LEU H . 26950 1 397 . 1 . 1 88 88 LEU C C 13 173.334 0.003 . 1 . . . . . 115 LEU C . 26950 1 398 . 1 . 1 88 88 LEU CA C 13 53.925 0.002 . 1 . . . . . 115 LEU CA . 26950 1 399 . 1 . 1 88 88 LEU CB C 13 41.834 0.005 . 1 . . . . . 115 LEU CB . 26950 1 400 . 1 . 1 88 88 LEU N N 15 109.794 0.033 . 1 . . . . . 115 LEU N . 26950 1 401 . 1 . 1 89 89 ALA H H 1 8.873 0.001 . 1 . . . . . 116 ALA H . 26950 1 402 . 1 . 1 89 89 ALA C C 13 175.237 0.001 . 1 . . . . . 116 ALA C . 26950 1 403 . 1 . 1 89 89 ALA CA C 13 48.934 0.002 . 1 . . . . . 116 ALA CA . 26950 1 404 . 1 . 1 89 89 ALA CB C 13 22.747 0.016 . 1 . . . . . 116 ALA CB . 26950 1 405 . 1 . 1 89 89 ALA N N 15 120.048 0.016 . 1 . . . . . 116 ALA N . 26950 1 406 . 1 . 1 90 90 VAL H H 1 8.759 0.002 . 1 . . . . . 117 VAL H . 26950 1 407 . 1 . 1 90 90 VAL C C 13 173.760 0.000 . 1 . . . . . 117 VAL C . 26950 1 408 . 1 . 1 90 90 VAL CA C 13 59.326 0.016 . 1 . . . . . 117 VAL CA . 26950 1 409 . 1 . 1 90 90 VAL CB C 13 33.699 0.000 . 1 . . . . . 117 VAL CB . 26950 1 410 . 1 . 1 90 90 VAL N N 15 121.405 0.005 . 1 . . . . . 117 VAL N . 26950 1 411 . 1 . 1 103 103 ASP C C 13 179.190 0.000 . 1 . . . . . 130 ASP C . 26950 1 412 . 1 . 1 103 103 ASP CA C 13 57.292 0.001 . 1 . . . . . 130 ASP CA . 26950 1 413 . 1 . 1 104 104 ALA H H 1 7.758 0.001 . 1 . . . . . 131 ALA H . 26950 1 414 . 1 . 1 104 104 ALA C C 13 180.970 0.002 . 1 . . . . . 131 ALA C . 26950 1 415 . 1 . 1 104 104 ALA CA C 13 54.387 0.024 . 1 . . . . . 131 ALA CA . 26950 1 416 . 1 . 1 104 104 ALA CB C 13 17.974 0.007 . 1 . . . . . 131 ALA CB . 26950 1 417 . 1 . 1 104 104 ALA N N 15 121.519 0.004 . 1 . . . . . 131 ALA N . 26950 1 418 . 1 . 1 105 105 LEU H H 1 7.149 0.000 . 1 . . . . . 132 LEU H . 26950 1 419 . 1 . 1 105 105 LEU C C 13 178.914 0.002 . 1 . . . . . 132 LEU C . 26950 1 420 . 1 . 1 105 105 LEU CA C 13 57.146 0.002 . 1 . . . . . 132 LEU CA . 26950 1 421 . 1 . 1 105 105 LEU CB C 13 39.260 0.001 . 1 . . . . . 132 LEU CB . 26950 1 422 . 1 . 1 105 105 LEU N N 15 115.562 0.005 . 1 . . . . . 132 LEU N . 26950 1 423 . 1 . 1 106 106 HIS H H 1 8.154 0.000 . 1 . . . . . 133 HIS H . 26950 1 424 . 1 . 1 106 106 HIS C C 13 180.366 0.000 . 1 . . . . . 133 HIS C . 26950 1 425 . 1 . 1 106 106 HIS CA C 13 56.714 0.000 . 1 . . . . . 133 HIS CA . 26950 1 426 . 1 . 1 106 106 HIS CB C 13 27.639 0.003 . 1 . . . . . 133 HIS CB . 26950 1 427 . 1 . 1 106 106 HIS N N 15 119.313 0.001 . 1 . . . . . 133 HIS N . 26950 1 428 . 1 . 1 107 107 ALA H H 1 8.736 0.001 . 1 . . . . . 134 ALA H . 26950 1 429 . 1 . 1 107 107 ALA C C 13 178.707 0.001 . 1 . . . . . 134 ALA C . 26950 1 430 . 1 . 1 107 107 ALA CA C 13 54.230 0.001 . 1 . . . . . 134 ALA CA . 26950 1 431 . 1 . 1 107 107 ALA CB C 13 17.060 0.002 . 1 . . . . . 134 ALA CB . 26950 1 432 . 1 . 1 107 107 ALA N N 15 124.198 0.002 . 1 . . . . . 134 ALA N . 26950 1 433 . 1 . 1 108 108 ALA H H 1 7.021 0.002 . 1 . . . . . 135 ALA H . 26950 1 434 . 1 . 1 108 108 ALA C C 13 177.415 0.017 . 1 . . . . . 135 ALA C . 26950 1 435 . 1 . 1 108 108 ALA CA C 13 51.132 0.000 . 1 . . . . . 135 ALA CA . 26950 1 436 . 1 . 1 108 108 ALA CB C 13 18.618 0.005 . 1 . . . . . 135 ALA CB . 26950 1 437 . 1 . 1 108 108 ALA N N 15 117.915 0.003 . 1 . . . . . 135 ALA N . 26950 1 438 . 1 . 1 109 109 GLY H H 1 7.863 0.001 . 1 . . . . . 136 GLY H . 26950 1 439 . 1 . 1 109 109 GLY C C 13 174.285 0.005 . 1 . . . . . 136 GLY C . 26950 1 440 . 1 . 1 109 109 GLY CA C 13 45.447 0.009 . 1 . . . . . 136 GLY CA . 26950 1 441 . 1 . 1 109 109 GLY N N 15 107.815 0.006 . 1 . . . . . 136 GLY N . 26950 1 442 . 1 . 1 110 110 ILE H H 1 7.675 0.001 . 1 . . . . . 137 ILE H . 26950 1 443 . 1 . 1 110 110 ILE C C 13 174.882 0.005 . 1 . . . . . 137 ILE C . 26950 1 444 . 1 . 1 110 110 ILE CA C 13 60.396 0.005 . 1 . . . . . 137 ILE CA . 26950 1 445 . 1 . 1 110 110 ILE CB C 13 37.627 0.060 . 1 . . . . . 137 ILE CB . 26950 1 446 . 1 . 1 110 110 ILE N N 15 121.889 0.009 . 1 . . . . . 137 ILE N . 26950 1 447 . 1 . 1 111 111 ALA H H 1 7.982 0.002 . 1 . . . . . 138 ALA H . 26950 1 448 . 1 . 1 111 111 ALA C C 13 176.763 0.003 . 1 . . . . . 138 ALA C . 26950 1 449 . 1 . 1 111 111 ALA CA C 13 52.090 0.001 . 1 . . . . . 138 ALA CA . 26950 1 450 . 1 . 1 111 111 ALA CB C 13 19.370 0.007 . 1 . . . . . 138 ALA CB . 26950 1 451 . 1 . 1 111 111 ALA N N 15 130.178 0.004 . 1 . . . . . 138 ALA N . 26950 1 452 . 1 . 1 112 112 THR H H 1 7.152 0.001 . 1 . . . . . 139 THR H . 26950 1 453 . 1 . 1 112 112 THR C C 13 174.021 0.002 . 1 . . . . . 139 THR C . 26950 1 454 . 1 . 1 112 112 THR CA C 13 58.687 0.005 . 1 . . . . . 139 THR CA . 26950 1 455 . 1 . 1 112 112 THR CB C 13 71.018 0.000 . 1 . . . . . 139 THR CB . 26950 1 456 . 1 . 1 112 112 THR N N 15 109.564 0.002 . 1 . . . . . 139 THR N . 26950 1 457 . 1 . 1 113 113 TYR H H 1 8.668 0.000 . 1 . . . . . 140 TYR H . 26950 1 458 . 1 . 1 113 113 TYR C C 13 174.087 0.000 . 1 . . . . . 140 TYR C . 26950 1 459 . 1 . 1 113 113 TYR CA C 13 56.329 0.003 . 1 . . . . . 140 TYR CA . 26950 1 460 . 1 . 1 113 113 TYR CB C 13 42.024 0.003 . 1 . . . . . 140 TYR CB . 26950 1 461 . 1 . 1 113 113 TYR N N 15 119.556 0.002 . 1 . . . . . 140 TYR N . 26950 1 462 . 1 . 1 114 114 ALA H H 1 8.142 0.001 . 1 . . . . . 141 ALA H . 26950 1 463 . 1 . 1 114 114 ALA C C 13 176.146 0.004 . 1 . . . . . 141 ALA C . 26950 1 464 . 1 . 1 114 114 ALA CA C 13 50.330 0.004 . 1 . . . . . 141 ALA CA . 26950 1 465 . 1 . 1 114 114 ALA CB C 13 23.035 0.007 . 1 . . . . . 141 ALA CB . 26950 1 466 . 1 . 1 114 114 ALA N N 15 119.048 0.004 . 1 . . . . . 141 ALA N . 26950 1 467 . 1 . 1 115 115 ASN H H 1 10.192 0.001 . 1 . . . . . 142 ASN H . 26950 1 468 . 1 . 1 115 115 ASN C C 13 176.081 0.000 . 1 . . . . . 142 ASN C . 26950 1 469 . 1 . 1 115 115 ASN CA C 13 53.584 0.006 . 1 . . . . . 142 ASN CA . 26950 1 470 . 1 . 1 115 115 ASN CB C 13 36.647 0.000 . 1 . . . . . 142 ASN CB . 26950 1 471 . 1 . 1 115 115 ASN N N 15 119.776 0.010 . 1 . . . . . 142 ASN N . 26950 1 472 . 1 . 1 116 116 ALA H H 1 9.289 0.002 . 1 . . . . . 143 ALA H . 26950 1 473 . 1 . 1 116 116 ALA C C 13 179.277 0.004 . 1 . . . . . 143 ALA C . 26950 1 474 . 1 . 1 116 116 ALA CA C 13 54.722 0.001 . 1 . . . . . 143 ALA CA . 26950 1 475 . 1 . 1 116 116 ALA CB C 13 18.164 0.001 . 1 . . . . . 143 ALA CB . 26950 1 476 . 1 . 1 116 116 ALA N N 15 132.385 0.014 . 1 . . . . . 143 ALA N . 26950 1 477 . 1 . 1 117 117 LEU H H 1 7.398 0.002 . 1 . . . . . 144 LEU H . 26950 1 478 . 1 . 1 117 117 LEU C C 13 178.887 0.014 . 1 . . . . . 144 LEU C . 26950 1 479 . 1 . 1 117 117 LEU CA C 13 56.372 0.054 . 1 . . . . . 144 LEU CA . 26950 1 480 . 1 . 1 117 117 LEU CB C 13 41.422 0.025 . 1 . . . . . 144 LEU CB . 26950 1 481 . 1 . 1 117 117 LEU N N 15 114.543 0.004 . 1 . . . . . 144 LEU N . 26950 1 482 . 1 . 1 118 118 SER H H 1 7.515 0.001 . 1 . . . . . 145 SER H . 26950 1 483 . 1 . 1 118 118 SER C C 13 175.727 0.000 . 1 . . . . . 145 SER C . 26950 1 484 . 1 . 1 118 118 SER CA C 13 59.912 0.004 . 1 . . . . . 145 SER CA . 26950 1 485 . 1 . 1 118 118 SER CB C 13 62.540 0.003 . 1 . . . . . 145 SER CB . 26950 1 486 . 1 . 1 118 118 SER N N 15 112.986 0.009 . 1 . . . . . 145 SER N . 26950 1 487 . 1 . 1 119 119 ASN H H 1 7.536 0.001 . 1 . . . . . 146 ASN H . 26950 1 488 . 1 . 1 119 119 ASN C C 13 176.163 0.002 . 1 . . . . . 146 ASN C . 26950 1 489 . 1 . 1 119 119 ASN CA C 13 54.021 0.002 . 1 . . . . . 146 ASN CA . 26950 1 490 . 1 . 1 119 119 ASN CB C 13 37.441 0.006 . 1 . . . . . 146 ASN CB . 26950 1 491 . 1 . 1 119 119 ASN N N 15 118.389 0.005 . 1 . . . . . 146 ASN N . 26950 1 492 . 1 . 1 120 120 GLN H H 1 7.731 0.002 . 1 . . . . . 147 GLN H . 26950 1 493 . 1 . 1 120 120 GLN C C 13 176.754 0.002 . 1 . . . . . 147 GLN C . 26950 1 494 . 1 . 1 120 120 GLN CA C 13 56.250 0.006 . 1 . . . . . 147 GLN CA . 26950 1 495 . 1 . 1 120 120 GLN CB C 13 27.975 0.042 . 1 . . . . . 147 GLN CB . 26950 1 496 . 1 . 1 120 120 GLN N N 15 118.251 0.009 . 1 . . . . . 147 GLN N . 26950 1 497 . 1 . 1 121 121 LEU H H 1 7.448 0.001 . 1 . . . . . 148 LEU H . 26950 1 498 . 1 . 1 121 121 LEU C C 13 177.398 0.003 . 1 . . . . . 148 LEU C . 26950 1 499 . 1 . 1 121 121 LEU CA C 13 55.292 0.002 . 1 . . . . . 148 LEU CA . 26950 1 500 . 1 . 1 121 121 LEU CB C 13 41.330 0.000 . 1 . . . . . 148 LEU CB . 26950 1 501 . 1 . 1 121 121 LEU N N 15 119.676 0.005 . 1 . . . . . 148 LEU N . 26950 1 502 . 1 . 1 122 122 ALA H H 1 7.728 0.002 . 1 . . . . . 149 ALA H . 26950 1 503 . 1 . 1 122 122 ALA CA C 13 52.940 0.000 . 1 . . . . . 149 ALA CA . 26950 1 504 . 1 . 1 122 122 ALA N N 15 121.962 0.013 . 1 . . . . . 149 ALA N . 26950 1 505 . 1 . 1 128 128 VAL C C 13 174.691 0.000 . 1 . . . . . 155 VAL C . 26950 1 506 . 1 . 1 128 128 VAL CA C 13 61.798 0.003 . 1 . . . . . 155 VAL CA . 26950 1 507 . 1 . 1 128 128 VAL CB C 13 31.939 0.000 . 1 . . . . . 155 VAL CB . 26950 1 508 . 1 . 1 129 129 ALA H H 1 8.117 0.001 . 1 . . . . . 156 ALA H . 26950 1 509 . 1 . 1 129 129 ALA C C 13 177.717 0.000 . 1 . . . . . 156 ALA C . 26950 1 510 . 1 . 1 129 129 ALA CA C 13 50.830 0.010 . 1 . . . . . 156 ALA CA . 26950 1 511 . 1 . 1 129 129 ALA CB C 13 19.202 0.002 . 1 . . . . . 156 ALA CB . 26950 1 512 . 1 . 1 129 129 ALA N N 15 127.684 0.006 . 1 . . . . . 156 ALA N . 26950 1 513 . 1 . 1 130 130 ALA H H 1 7.793 0.001 . 1 . . . . . 157 ALA H . 26950 1 514 . 1 . 1 130 130 ALA C C 13 177.012 0.007 . 1 . . . . . 157 ALA C . 26950 1 515 . 1 . 1 130 130 ALA CA C 13 51.047 0.000 . 1 . . . . . 157 ALA CA . 26950 1 516 . 1 . 1 130 130 ALA CB C 13 18.706 0.000 . 1 . . . . . 157 ALA CB . 26950 1 517 . 1 . 1 130 130 ALA N N 15 120.313 0.001 . 1 . . . . . 157 ALA N . 26950 1 518 . 1 . 1 131 131 GLN H H 1 8.681 0.002 . 1 . . . . . 158 GLN H . 26950 1 519 . 1 . 1 131 131 GLN C C 13 176.157 0.001 . 1 . . . . . 158 GLN C . 26950 1 520 . 1 . 1 131 131 GLN CA C 13 57.227 0.011 . 1 . . . . . 158 GLN CA . 26950 1 521 . 1 . 1 131 131 GLN CB C 13 28.169 0.007 . 1 . . . . . 158 GLN CB . 26950 1 522 . 1 . 1 131 131 GLN N N 15 119.908 0.045 . 1 . . . . . 158 GLN N . 26950 1 523 . 1 . 1 132 132 HIS H H 1 8.016 0.002 . 1 . . . . . 159 HIS H . 26950 1 524 . 1 . 1 132 132 HIS C C 13 175.156 0.003 . 1 . . . . . 159 HIS C . 26950 1 525 . 1 . 1 132 132 HIS CA C 13 53.829 0.001 . 1 . . . . . 159 HIS CA . 26950 1 526 . 1 . 1 132 132 HIS CB C 13 32.393 0.005 . 1 . . . . . 159 HIS CB . 26950 1 527 . 1 . 1 132 132 HIS N N 15 115.121 0.000 . 1 . . . . . 159 HIS N . 26950 1 528 . 1 . 1 133 133 SER H H 1 8.964 0.002 . 1 . . . . . 160 SER H . 26950 1 529 . 1 . 1 133 133 SER C C 13 174.272 0.018 . 1 . . . . . 160 SER C . 26950 1 530 . 1 . 1 133 133 SER CA C 13 57.142 0.012 . 1 . . . . . 160 SER CA . 26950 1 531 . 1 . 1 133 133 SER CB C 13 64.454 0.007 . 1 . . . . . 160 SER CB . 26950 1 532 . 1 . 1 133 133 SER N N 15 118.121 0.061 . 1 . . . . . 160 SER N . 26950 1 533 . 1 . 1 134 134 LEU H H 1 8.979 0.001 . 1 . . . . . 161 LEU H . 26950 1 534 . 1 . 1 134 134 LEU C C 13 175.528 0.008 . 1 . . . . . 161 LEU C . 26950 1 535 . 1 . 1 134 134 LEU CA C 13 53.068 0.009 . 1 . . . . . 161 LEU CA . 26950 1 536 . 1 . 1 134 134 LEU CB C 13 42.850 0.008 . 1 . . . . . 161 LEU CB . 26950 1 537 . 1 . 1 134 134 LEU N N 15 126.024 0.008 . 1 . . . . . 161 LEU N . 26950 1 538 . 1 . 1 135 135 THR H H 1 7.678 0.002 . 1 . . . . . 162 THR H . 26950 1 539 . 1 . 1 135 135 THR C C 13 174.607 0.000 . 1 . . . . . 162 THR C . 26950 1 540 . 1 . 1 135 135 THR CA C 13 60.009 0.004 . 1 . . . . . 162 THR CA . 26950 1 541 . 1 . 1 135 135 THR CB C 13 69.588 0.008 . 1 . . . . . 162 THR CB . 26950 1 542 . 1 . 1 135 135 THR N N 15 114.021 0.066 . 1 . . . . . 162 THR N . 26950 1 543 . 1 . 1 136 136 PHE H H 1 8.695 0.000 . 1 . . . . . 163 PHE H . 26950 1 544 . 1 . 1 136 136 PHE C C 13 175.509 0.004 . 1 . . . . . 163 PHE C . 26950 1 545 . 1 . 1 136 136 PHE CA C 13 57.566 0.002 . 1 . . . . . 163 PHE CA . 26950 1 546 . 1 . 1 136 136 PHE CB C 13 41.068 0.019 . 1 . . . . . 163 PHE CB . 26950 1 547 . 1 . 1 136 136 PHE N N 15 119.020 0.002 . 1 . . . . . 163 PHE N . 26950 1 548 . 1 . 1 137 137 ALA H H 1 8.681 0.001 . 1 . . . . . 164 ALA H . 26950 1 549 . 1 . 1 137 137 ALA C C 13 179.041 0.002 . 1 . . . . . 164 ALA C . 26950 1 550 . 1 . 1 137 137 ALA CA C 13 50.814 0.012 . 1 . . . . . 164 ALA CA . 26950 1 551 . 1 . 1 137 137 ALA CB C 13 19.356 0.002 . 1 . . . . . 164 ALA CB . 26950 1 552 . 1 . 1 137 137 ALA N N 15 124.610 0.007 . 1 . . . . . 164 ALA N . 26950 1 553 . 1 . 1 138 138 ALA H H 1 8.920 0.001 . 1 . . . . . 165 ALA H . 26950 1 554 . 1 . 1 138 138 ALA C C 13 178.429 0.009 . 1 . . . . . 165 ALA C . 26950 1 555 . 1 . 1 138 138 ALA CA C 13 54.494 0.024 . 1 . . . . . 165 ALA CA . 26950 1 556 . 1 . 1 138 138 ALA CB C 13 17.028 0.002 . 1 . . . . . 165 ALA CB . 26950 1 557 . 1 . 1 138 138 ALA N N 15 124.008 0.008 . 1 . . . . . 165 ALA N . 26950 1 558 . 1 . 1 139 139 ASN H H 1 7.642 0.003 . 1 . . . . . 166 ASN H . 26950 1 559 . 1 . 1 139 139 ASN C C 13 175.773 0.004 . 1 . . . . . 166 ASN C . 26950 1 560 . 1 . 1 139 139 ASN CA C 13 51.961 0.033 . 1 . . . . . 166 ASN CA . 26950 1 561 . 1 . 1 139 139 ASN CB C 13 36.694 0.003 . 1 . . . . . 166 ASN CB . 26950 1 562 . 1 . 1 139 139 ASN N N 15 111.888 0.021 . 1 . . . . . 166 ASN N . 26950 1 563 . 1 . 1 140 140 GLY H H 1 7.933 0.003 . 1 . . . . . 167 GLY H . 26950 1 564 . 1 . 1 140 140 GLY C C 13 173.986 0.009 . 1 . . . . . 167 GLY C . 26950 1 565 . 1 . 1 140 140 GLY CA C 13 45.449 0.026 . 1 . . . . . 167 GLY CA . 26950 1 566 . 1 . 1 140 140 GLY N N 15 107.177 0.014 . 1 . . . . . 167 GLY N . 26950 1 567 . 1 . 1 141 141 TRP H H 1 7.558 0.001 . 1 . . . . . 168 TRP H . 26950 1 568 . 1 . 1 141 141 TRP C C 13 177.488 0.001 . 1 . . . . . 168 TRP C . 26950 1 569 . 1 . 1 141 141 TRP CA C 13 57.320 0.004 . 1 . . . . . 168 TRP CA . 26950 1 570 . 1 . 1 141 141 TRP CB C 13 29.428 0.000 . 1 . . . . . 168 TRP CB . 26950 1 571 . 1 . 1 141 141 TRP N N 15 121.042 0.005 . 1 . . . . . 168 TRP N . 26950 1 572 . 1 . 1 142 142 VAL H H 1 8.175 0.001 . 1 . . . . . 169 VAL H . 26950 1 573 . 1 . 1 142 142 VAL C C 13 174.827 0.000 . 1 . . . . . 169 VAL C . 26950 1 574 . 1 . 1 142 142 VAL CA C 13 61.535 0.006 . 1 . . . . . 169 VAL CA . 26950 1 575 . 1 . 1 142 142 VAL CB C 13 31.378 0.008 . 1 . . . . . 169 VAL CB . 26950 1 576 . 1 . 1 142 142 VAL N N 15 121.758 0.003 . 1 . . . . . 169 VAL N . 26950 1 577 . 1 . 1 143 143 GLU H H 1 8.651 0.001 . 1 . . . . . 170 GLU H . 26950 1 578 . 1 . 1 143 143 GLU C C 13 176.656 0.000 . 1 . . . . . 170 GLU C . 26950 1 579 . 1 . 1 143 143 GLU CA C 13 53.674 0.000 . 1 . . . . . 170 GLU CA . 26950 1 580 . 1 . 1 143 143 GLU CB C 13 27.901 0.000 . 1 . . . . . 170 GLU CB . 26950 1 581 . 1 . 1 143 143 GLU N N 15 128.116 0.006 . 1 . . . . . 170 GLU N . 26950 1 582 . 1 . 1 144 144 PRO C C 13 178.564 0.000 . 1 . . . . . 171 PRO C . 26950 1 583 . 1 . 1 144 144 PRO CA C 13 64.996 0.002 . 1 . . . . . 171 PRO CA . 26950 1 584 . 1 . 1 144 144 PRO CB C 13 31.121 0.003 . 1 . . . . . 171 PRO CB . 26950 1 585 . 1 . 1 145 145 ALA H H 1 8.674 0.001 . 1 . . . . . 172 ALA H . 26950 1 586 . 1 . 1 145 145 ALA C C 13 179.194 0.001 . 1 . . . . . 172 ALA C . 26950 1 587 . 1 . 1 145 145 ALA CA C 13 54.066 0.008 . 1 . . . . . 172 ALA CA . 26950 1 588 . 1 . 1 145 145 ALA CB C 13 17.748 0.009 . 1 . . . . . 172 ALA CB . 26950 1 589 . 1 . 1 145 145 ALA N N 15 118.467 0.009 . 1 . . . . . 172 ALA N . 26950 1 590 . 1 . 1 146 146 THR H H 1 7.768 0.001 . 1 . . . . . 173 THR H . 26950 1 591 . 1 . 1 146 146 THR C C 13 172.152 0.001 . 1 . . . . . 173 THR C . 26950 1 592 . 1 . 1 146 146 THR CA C 13 60.604 0.003 . 1 . . . . . 173 THR CA . 26950 1 593 . 1 . 1 146 146 THR CB C 13 69.577 0.001 . 1 . . . . . 173 THR CB . 26950 1 594 . 1 . 1 146 146 THR N N 15 104.709 0.011 . 1 . . . . . 173 THR N . 26950 1 595 . 1 . 1 147 147 ALA H H 1 6.792 0.001 . 1 . . . . . 174 ALA H . 26950 1 596 . 1 . 1 147 147 ALA C C 13 173.001 0.000 . 1 . . . . . 174 ALA C . 26950 1 597 . 1 . 1 147 147 ALA CA C 13 48.714 0.074 . 1 . . . . . 174 ALA CA . 26950 1 598 . 1 . 1 147 147 ALA CB C 13 18.076 0.000 . 1 . . . . . 174 ALA CB . 26950 1 599 . 1 . 1 147 147 ALA N N 15 124.272 0.006 . 1 . . . . . 174 ALA N . 26950 1 600 . 1 . 1 148 148 PRO C C 13 176.819 0.000 . 1 . . . . . 175 PRO C . 26950 1 601 . 1 . 1 148 148 PRO CA C 13 61.996 0.015 . 1 . . . . . 175 PRO CA . 26950 1 602 . 1 . 1 148 148 PRO CB C 13 30.622 0.000 . 1 . . . . . 175 PRO CB . 26950 1 603 . 1 . 1 149 149 ASN H H 1 8.615 0.002 . 1 . . . . . 176 ASN H . 26950 1 604 . 1 . 1 149 149 ASN C C 13 175.786 0.007 . 1 . . . . . 176 ASN C . 26950 1 605 . 1 . 1 149 149 ASN CA C 13 52.909 0.005 . 1 . . . . . 176 ASN CA . 26950 1 606 . 1 . 1 149 149 ASN CB C 13 36.445 0.003 . 1 . . . . . 176 ASN CB . 26950 1 607 . 1 . 1 149 149 ASN N N 15 115.998 0.011 . 1 . . . . . 176 ASN N . 26950 1 608 . 1 . 1 150 150 PHE H H 1 8.145 0.001 . 1 . . . . . 177 PHE H . 26950 1 609 . 1 . 1 150 150 PHE C C 13 176.562 0.002 . 1 . . . . . 177 PHE C . 26950 1 610 . 1 . 1 150 150 PHE CA C 13 57.806 0.019 . 1 . . . . . 177 PHE CA . 26950 1 611 . 1 . 1 150 150 PHE CB C 13 37.696 0.004 . 1 . . . . . 177 PHE CB . 26950 1 612 . 1 . 1 150 150 PHE N N 15 122.485 0.002 . 1 . . . . . 177 PHE N . 26950 1 613 . 1 . 1 151 151 GLY H H 1 8.303 0.003 . 1 . . . . . 178 GLY H . 26950 1 614 . 1 . 1 151 151 GLY C C 13 173.458 0.000 . 1 . . . . . 178 GLY C . 26950 1 615 . 1 . 1 151 151 GLY CA C 13 44.492 0.000 . 1 . . . . . 178 GLY CA . 26950 1 616 . 1 . 1 151 151 GLY N N 15 107.876 0.029 . 1 . . . . . 178 GLY N . 26950 1 617 . 1 . 1 152 152 PRO C C 13 175.933 0.000 . 1 . . . . . 179 PRO C . 26950 1 618 . 1 . 1 152 152 PRO CA C 13 62.591 0.002 . 1 . . . . . 179 PRO CA . 26950 1 619 . 1 . 1 152 152 PRO CB C 13 31.591 0.001 . 1 . . . . . 179 PRO CB . 26950 1 620 . 1 . 1 153 153 LEU H H 1 7.722 0.000 . 1 . . . . . 180 LEU H . 26950 1 621 . 1 . 1 153 153 LEU C C 13 175.750 0.001 . 1 . . . . . 180 LEU C . 26950 1 622 . 1 . 1 153 153 LEU CA C 13 54.968 0.007 . 1 . . . . . 180 LEU CA . 26950 1 623 . 1 . 1 153 153 LEU CB C 13 39.833 0.000 . 1 . . . . . 180 LEU CB . 26950 1 624 . 1 . 1 153 153 LEU N N 15 119.377 0.002 . 1 . . . . . 180 LEU N . 26950 1 625 . 1 . 1 154 154 LYS H H 1 9.042 0.001 . 1 . . . . . 181 LYS H . 26950 1 626 . 1 . 1 154 154 LYS C C 13 175.763 0.000 . 1 . . . . . 181 LYS C . 26950 1 627 . 1 . 1 154 154 LYS CA C 13 53.663 0.006 . 1 . . . . . 181 LYS CA . 26950 1 628 . 1 . 1 154 154 LYS CB C 13 31.941 0.003 . 1 . . . . . 181 LYS CB . 26950 1 629 . 1 . 1 154 154 LYS N N 15 127.204 0.001 . 1 . . . . . 181 LYS N . 26950 1 630 . 1 . 1 155 155 VAL H H 1 8.417 0.001 . 1 . . . . . 182 VAL H . 26950 1 631 . 1 . 1 155 155 VAL C C 13 173.371 0.004 . 1 . . . . . 182 VAL C . 26950 1 632 . 1 . 1 155 155 VAL CA C 13 62.755 0.003 . 1 . . . . . 182 VAL CA . 26950 1 633 . 1 . 1 155 155 VAL CB C 13 31.579 0.001 . 1 . . . . . 182 VAL CB . 26950 1 634 . 1 . 1 155 155 VAL N N 15 124.042 0.002 . 1 . . . . . 182 VAL N . 26950 1 635 . 1 . 1 156 156 PHE H H 1 8.822 0.001 . 1 . . . . . 183 PHE H . 26950 1 636 . 1 . 1 156 156 PHE C C 13 174.222 0.004 . 1 . . . . . 183 PHE C . 26950 1 637 . 1 . 1 156 156 PHE CA C 13 55.839 0.003 . 1 . . . . . 183 PHE CA . 26950 1 638 . 1 . 1 156 156 PHE CB C 13 42.917 0.004 . 1 . . . . . 183 PHE CB . 26950 1 639 . 1 . 1 156 156 PHE N N 15 127.880 0.004 . 1 . . . . . 183 PHE N . 26950 1 640 . 1 . 1 157 157 TYR H H 1 9.140 0.002 . 1 . . . . . 184 TYR H . 26950 1 641 . 1 . 1 157 157 TYR C C 13 171.546 0.000 . 1 . . . . . 184 TYR C . 26950 1 642 . 1 . 1 157 157 TYR CA C 13 51.097 0.000 . 1 . . . . . 184 TYR CA . 26950 1 643 . 1 . 1 157 157 TYR CB C 13 36.030 0.000 . 1 . . . . . 184 TYR CB . 26950 1 644 . 1 . 1 157 157 TYR N N 15 132.900 0.025 . 1 . . . . . 184 TYR N . 26950 1 645 . 1 . 1 158 158 PRO C C 13 177.435 0.000 . 1 . . . . . 185 PRO C . 26950 1 646 . 1 . 1 158 158 PRO CA C 13 62.285 0.008 . 1 . . . . . 185 PRO CA . 26950 1 647 . 1 . 1 158 158 PRO CB C 13 32.480 0.002 . 1 . . . . . 185 PRO CB . 26950 1 648 . 1 . 1 159 159 GLY H H 1 7.773 0.001 . 1 . . . . . 186 GLY H . 26950 1 649 . 1 . 1 159 159 GLY C C 13 171.557 0.000 . 1 . . . . . 186 GLY C . 26950 1 650 . 1 . 1 159 159 GLY CA C 13 45.898 0.000 . 1 . . . . . 186 GLY CA . 26950 1 651 . 1 . 1 159 159 GLY N N 15 109.412 0.028 . 1 . . . . . 186 GLY N . 26950 1 652 . 1 . 1 161 161 GLY H H 1 7.411 0.000 . 1 . . . . . 188 GLY H . 26950 1 653 . 1 . 1 161 161 GLY CA C 13 45.823 0.000 . 1 . . . . . 188 GLY CA . 26950 1 654 . 1 . 1 161 161 GLY N N 15 105.325 0.006 . 1 . . . . . 188 GLY N . 26950 1 655 . 1 . 1 162 162 HIS H H 1 7.396 0.000 . 1 . . . . . 189 HIS H . 26950 1 656 . 1 . 1 162 162 HIS C C 13 174.911 0.003 . 1 . . . . . 189 HIS C . 26950 1 657 . 1 . 1 162 162 HIS N N 15 132.487 0.000 . 1 . . . . . 189 HIS N . 26950 1 658 . 1 . 1 163 163 THR H H 1 7.486 0.001 . 1 . . . . . 190 THR H . 26950 1 659 . 1 . 1 163 163 THR C C 13 176.529 0.002 . 1 . . . . . 190 THR C . 26950 1 660 . 1 . 1 163 163 THR CA C 13 59.164 0.006 . 1 . . . . . 190 THR CA . 26950 1 661 . 1 . 1 163 163 THR CB C 13 71.129 0.000 . 1 . . . . . 190 THR CB . 26950 1 662 . 1 . 1 163 163 THR N N 15 102.075 0.028 . 1 . . . . . 190 THR N . 26950 1 663 . 1 . 1 164 164 SER H H 1 9.203 0.001 . 1 . . . . . 191 SER H . 26950 1 664 . 1 . 1 164 164 SER CA C 13 61.247 0.023 . 1 . . . . . 191 SER CA . 26950 1 665 . 1 . 1 164 164 SER CB C 13 62.512 0.000 . 1 . . . . . 191 SER CB . 26950 1 666 . 1 . 1 164 164 SER N N 15 115.993 0.008 . 1 . . . . . 191 SER N . 26950 1 667 . 1 . 1 165 165 ASP H H 1 8.737 0.003 . 1 . . . . . 192 ASP H . 26950 1 668 . 1 . 1 165 165 ASP C C 13 175.196 0.000 . 1 . . . . . 192 ASP C . 26950 1 669 . 1 . 1 165 165 ASP CA C 13 52.440 0.001 . 1 . . . . . 192 ASP CA . 26950 1 670 . 1 . 1 165 165 ASP CB C 13 40.695 0.000 . 1 . . . . . 192 ASP CB . 26950 1 671 . 1 . 1 165 165 ASP N N 15 114.980 0.001 . 1 . . . . . 192 ASP N . 26950 1 672 . 1 . 1 166 166 ASN H H 1 6.728 0.001 . 1 . . . . . 193 ASN H . 26950 1 673 . 1 . 1 166 166 ASN C C 13 175.716 0.001 . 1 . . . . . 193 ASN C . 26950 1 674 . 1 . 1 166 166 ASN CA C 13 54.357 0.002 . 1 . . . . . 193 ASN CA . 26950 1 675 . 1 . 1 166 166 ASN CB C 13 39.166 0.000 . 1 . . . . . 193 ASN CB . 26950 1 676 . 1 . 1 166 166 ASN N N 15 117.717 0.000 . 1 . . . . . 193 ASN N . 26950 1 677 . 1 . 1 167 167 ILE H H 1 8.519 0.001 . 1 . . . . . 194 ILE H . 26950 1 678 . 1 . 1 167 167 ILE C C 13 174.167 0.003 . 1 . . . . . 194 ILE C . 26950 1 679 . 1 . 1 167 167 ILE CA C 13 59.533 0.000 . 1 . . . . . 194 ILE CA . 26950 1 680 . 1 . 1 167 167 ILE CB C 13 40.471 0.000 . 1 . . . . . 194 ILE CB . 26950 1 681 . 1 . 1 167 167 ILE N N 15 114.159 0.003 . 1 . . . . . 194 ILE N . 26950 1 682 . 1 . 1 168 168 THR H H 1 8.587 0.001 . 1 . . . . . 195 THR H . 26950 1 683 . 1 . 1 168 168 THR C C 13 173.367 0.003 . 1 . . . . . 195 THR C . 26950 1 684 . 1 . 1 168 168 THR CA C 13 59.631 0.001 . 1 . . . . . 195 THR CA . 26950 1 685 . 1 . 1 168 168 THR CB C 13 72.093 0.001 . 1 . . . . . 195 THR CB . 26950 1 686 . 1 . 1 168 168 THR N N 15 108.425 0.005 . 1 . . . . . 195 THR N . 26950 1 687 . 1 . 1 169 169 VAL H H 1 8.602 0.002 . 1 . . . . . 196 VAL H . 26950 1 688 . 1 . 1 169 169 VAL C C 13 173.826 0.000 . 1 . . . . . 196 VAL C . 26950 1 689 . 1 . 1 169 169 VAL CA C 13 59.937 0.001 . 1 . . . . . 196 VAL CA . 26950 1 690 . 1 . 1 169 169 VAL CB C 13 36.329 0.000 . 1 . . . . . 196 VAL CB . 26950 1 691 . 1 . 1 169 169 VAL N N 15 116.037 0.003 . 1 . . . . . 196 VAL N . 26950 1 692 . 1 . 1 170 170 GLY H H 1 9.546 0.000 . 1 . . . . . 197 GLY H . 26950 1 693 . 1 . 1 170 170 GLY C C 13 172.005 0.000 . 1 . . . . . 197 GLY C . 26950 1 694 . 1 . 1 170 170 GLY CA C 13 42.783 0.003 . 1 . . . . . 197 GLY CA . 26950 1 695 . 1 . 1 170 170 GLY N N 15 116.655 0.011 . 1 . . . . . 197 GLY N . 26950 1 696 . 1 . 1 171 171 ILE H H 1 6.900 0.001 . 1 . . . . . 198 ILE H . 26950 1 697 . 1 . 1 171 171 ILE C C 13 175.774 0.002 . 1 . . . . . 198 ILE C . 26950 1 698 . 1 . 1 171 171 ILE CA C 13 58.903 0.016 . 1 . . . . . 198 ILE CA . 26950 1 699 . 1 . 1 171 171 ILE CB C 13 34.904 0.003 . 1 . . . . . 198 ILE CB . 26950 1 700 . 1 . 1 171 171 ILE N N 15 118.799 0.001 . 1 . . . . . 198 ILE N . 26950 1 701 . 1 . 1 172 172 ASP H H 1 9.573 0.002 . 1 . . . . . 199 ASP H . 26950 1 702 . 1 . 1 172 172 ASP C C 13 176.122 0.000 . 1 . . . . . 199 ASP C . 26950 1 703 . 1 . 1 172 172 ASP CA C 13 56.008 0.001 . 1 . . . . . 199 ASP CA . 26950 1 704 . 1 . 1 172 172 ASP CB C 13 40.957 0.005 . 1 . . . . . 199 ASP CB . 26950 1 705 . 1 . 1 172 172 ASP N N 15 130.764 0.084 . 1 . . . . . 199 ASP N . 26950 1 706 . 1 . 1 173 173 GLY H H 1 8.474 0.002 . 1 . . . . . 200 GLY H . 26950 1 707 . 1 . 1 173 173 GLY C C 13 173.742 0.002 . 1 . . . . . 200 GLY C . 26950 1 708 . 1 . 1 173 173 GLY CA C 13 44.607 0.011 . 1 . . . . . 200 GLY CA . 26950 1 709 . 1 . 1 173 173 GLY N N 15 110.212 0.003 . 1 . . . . . 200 GLY N . 26950 1 710 . 1 . 1 174 174 THR H H 1 7.785 0.001 . 1 . . . . . 201 THR H . 26950 1 711 . 1 . 1 174 174 THR C C 13 173.704 0.001 . 1 . . . . . 201 THR C . 26950 1 712 . 1 . 1 174 174 THR CA C 13 59.505 0.001 . 1 . . . . . 201 THR CA . 26950 1 713 . 1 . 1 174 174 THR CB C 13 72.138 0.002 . 1 . . . . . 201 THR CB . 26950 1 714 . 1 . 1 174 174 THR N N 15 108.859 0.003 . 1 . . . . . 201 THR N . 26950 1 715 . 1 . 1 175 175 ASP H H 1 8.796 0.001 . 1 . . . . . 202 ASP H . 26950 1 716 . 1 . 1 175 175 ASP C C 13 175.278 0.000 . 1 . . . . . 202 ASP C . 26950 1 717 . 1 . 1 175 175 ASP CA C 13 53.003 0.004 . 1 . . . . . 202 ASP CA . 26950 1 718 . 1 . 1 175 175 ASP CB C 13 40.429 0.000 . 1 . . . . . 202 ASP CB . 26950 1 719 . 1 . 1 175 175 ASP N N 15 119.255 0.011 . 1 . . . . . 202 ASP N . 26950 1 720 . 1 . 1 176 176 ILE H H 1 8.226 0.001 . 1 . . . . . 203 ILE H . 26950 1 721 . 1 . 1 176 176 ILE C C 13 176.532 0.002 . 1 . . . . . 203 ILE C . 26950 1 722 . 1 . 1 176 176 ILE CA C 13 60.967 0.007 . 1 . . . . . 203 ILE CA . 26950 1 723 . 1 . 1 176 176 ILE CB C 13 38.996 0.003 . 1 . . . . . 203 ILE CB . 26950 1 724 . 1 . 1 176 176 ILE N N 15 119.325 0.005 . 1 . . . . . 203 ILE N . 26950 1 725 . 1 . 1 177 177 ALA H H 1 8.574 0.001 . 1 . . . . . 204 ALA H . 26950 1 726 . 1 . 1 177 177 ALA C C 13 173.545 0.002 . 1 . . . . . 204 ALA C . 26950 1 727 . 1 . 1 177 177 ALA CA C 13 51.161 0.000 . 1 . . . . . 204 ALA CA . 26950 1 728 . 1 . 1 177 177 ALA CB C 13 21.009 0.000 . 1 . . . . . 204 ALA CB . 26950 1 729 . 1 . 1 177 177 ALA N N 15 127.607 0.009 . 1 . . . . . 204 ALA N . 26950 1 730 . 1 . 1 178 178 PHE H H 1 9.710 0.000 . 1 . . . . . 205 PHE H . 26950 1 731 . 1 . 1 178 178 PHE C C 13 174.684 0.001 . 1 . . . . . 205 PHE C . 26950 1 732 . 1 . 1 178 178 PHE CA C 13 55.157 0.001 . 1 . . . . . 205 PHE CA . 26950 1 733 . 1 . 1 178 178 PHE CB C 13 40.624 0.004 . 1 . . . . . 205 PHE CB . 26950 1 734 . 1 . 1 178 178 PHE N N 15 122.680 0.004 . 1 . . . . . 205 PHE N . 26950 1 735 . 1 . 1 179 179 GLY H H 1 9.018 0.003 . 1 . . . . . 206 GLY H . 26950 1 736 . 1 . 1 179 179 GLY C C 13 174.733 0.000 . 1 . . . . . 206 GLY C . 26950 1 737 . 1 . 1 179 179 GLY CA C 13 43.859 0.001 . 1 . . . . . 206 GLY CA . 26950 1 738 . 1 . 1 179 179 GLY N N 15 112.960 0.017 . 1 . . . . . 206 GLY N . 26950 1 739 . 1 . 1 181 181 CYS C C 13 173.205 0.000 . 1 . . . . . 208 CYS C . 26950 1 740 . 1 . 1 181 181 CYS CA C 13 56.524 0.001 . 1 . . . . . 208 CYS CA . 26950 1 741 . 1 . 1 181 181 CYS CB C 13 29.822 0.000 . 1 . . . . . 208 CYS CB . 26950 1 742 . 1 . 1 182 182 LEU H H 1 7.068 0.001 . 1 . . . . . 209 LEU H . 26950 1 743 . 1 . 1 182 182 LEU C C 13 175.028 0.000 . 1 . . . . . 209 LEU C . 26950 1 744 . 1 . 1 182 182 LEU CA C 13 56.156 0.001 . 1 . . . . . 209 LEU CA . 26950 1 745 . 1 . 1 182 182 LEU CB C 13 42.086 0.000 . 1 . . . . . 209 LEU CB . 26950 1 746 . 1 . 1 182 182 LEU N N 15 121.015 0.012 . 1 . . . . . 209 LEU N . 26950 1 747 . 1 . 1 183 183 ILE H H 1 5.915 0.000 . 1 . . . . . 210 ILE H . 26950 1 748 . 1 . 1 183 183 ILE C C 13 172.682 0.005 . 1 . . . . . 210 ILE C . 26950 1 749 . 1 . 1 183 183 ILE CA C 13 56.504 0.003 . 1 . . . . . 210 ILE CA . 26950 1 750 . 1 . 1 183 183 ILE CB C 13 36.073 0.005 . 1 . . . . . 210 ILE CB . 26950 1 751 . 1 . 1 183 183 ILE N N 15 114.353 0.015 . 1 . . . . . 210 ILE N . 26950 1 752 . 1 . 1 184 184 LYS H H 1 8.101 0.004 . 1 . . . . . 211 LYS H . 26950 1 753 . 1 . 1 184 184 LYS C C 13 174.316 0.001 . 1 . . . . . 211 LYS C . 26950 1 754 . 1 . 1 184 184 LYS CA C 13 52.345 0.004 . 1 . . . . . 211 LYS CA . 26950 1 755 . 1 . 1 184 184 LYS CB C 13 32.096 0.000 . 1 . . . . . 211 LYS CB . 26950 1 756 . 1 . 1 184 184 LYS N N 15 124.473 0.112 . 1 . . . . . 211 LYS N . 26950 1 757 . 1 . 1 185 185 ASP H H 1 6.792 0.001 . 1 . . . . . 212 ASP H . 26950 1 758 . 1 . 1 185 185 ASP C C 13 176.053 0.006 . 1 . . . . . 212 ASP C . 26950 1 759 . 1 . 1 185 185 ASP CA C 13 53.653 0.003 . 1 . . . . . 212 ASP CA . 26950 1 760 . 1 . 1 185 185 ASP CB C 13 41.891 0.002 . 1 . . . . . 212 ASP CB . 26950 1 761 . 1 . 1 185 185 ASP N N 15 111.881 0.019 . 1 . . . . . 212 ASP N . 26950 1 762 . 1 . 1 186 186 SER H H 1 8.656 0.002 . 1 . . . . . 213 SER H . 26950 1 763 . 1 . 1 186 186 SER C C 13 173.480 0.000 . 1 . . . . . 213 SER C . 26950 1 764 . 1 . 1 186 186 SER CA C 13 60.750 0.003 . 1 . . . . . 213 SER CA . 26950 1 765 . 1 . 1 186 186 SER CB C 13 62.449 0.001 . 1 . . . . . 213 SER CB . 26950 1 766 . 1 . 1 186 186 SER N N 15 111.276 0.001 . 1 . . . . . 213 SER N . 26950 1 767 . 1 . 1 187 187 LYS H H 1 7.966 0.002 . 1 . . . . . 214 LYS H . 26950 1 768 . 1 . 1 187 187 LYS C C 13 176.998 0.002 . 1 . . . . . 214 LYS C . 26950 1 769 . 1 . 1 187 187 LYS CA C 13 54.418 0.000 . 1 . . . . . 214 LYS CA . 26950 1 770 . 1 . 1 187 187 LYS CB C 13 30.904 0.002 . 1 . . . . . 214 LYS CB . 26950 1 771 . 1 . 1 187 187 LYS N N 15 119.240 0.001 . 1 . . . . . 214 LYS N . 26950 1 772 . 1 . 1 188 188 ALA H H 1 7.527 0.001 . 1 . . . . . 215 ALA H . 26950 1 773 . 1 . 1 188 188 ALA C C 13 178.885 0.008 . 1 . . . . . 215 ALA C . 26950 1 774 . 1 . 1 188 188 ALA CA C 13 52.925 0.004 . 1 . . . . . 215 ALA CA . 26950 1 775 . 1 . 1 188 188 ALA CB C 13 19.003 0.000 . 1 . . . . . 215 ALA CB . 26950 1 776 . 1 . 1 188 188 ALA N N 15 125.064 0.001 . 1 . . . . . 215 ALA N . 26950 1 777 . 1 . 1 189 189 LYS H H 1 8.868 0.001 . 1 . . . . . 216 LYS H . 26950 1 778 . 1 . 1 189 189 LYS C C 13 176.103 0.000 . 1 . . . . . 216 LYS C . 26950 1 779 . 1 . 1 189 189 LYS CA C 13 55.939 0.002 . 1 . . . . . 216 LYS CA . 26950 1 780 . 1 . 1 189 189 LYS CB C 13 32.107 0.000 . 1 . . . . . 216 LYS CB . 26950 1 781 . 1 . 1 189 189 LYS N N 15 119.372 0.032 . 1 . . . . . 216 LYS N . 26950 1 782 . 1 . 1 190 190 SER H H 1 7.491 0.001 . 1 . . . . . 217 SER H . 26950 1 783 . 1 . 1 190 190 SER C C 13 173.738 0.001 . 1 . . . . . 217 SER C . 26950 1 784 . 1 . 1 190 190 SER CA C 13 56.429 0.002 . 1 . . . . . 217 SER CA . 26950 1 785 . 1 . 1 190 190 SER CB C 13 65.219 0.002 . 1 . . . . . 217 SER CB . 26950 1 786 . 1 . 1 190 190 SER N N 15 111.168 0.006 . 1 . . . . . 217 SER N . 26950 1 787 . 1 . 1 191 191 LEU H H 1 8.890 0.000 . 1 . . . . . 218 LEU H . 26950 1 788 . 1 . 1 191 191 LEU C C 13 176.052 0.003 . 1 . . . . . 218 LEU C . 26950 1 789 . 1 . 1 191 191 LEU CA C 13 54.752 0.004 . 1 . . . . . 218 LEU CA . 26950 1 790 . 1 . 1 191 191 LEU CB C 13 41.190 0.002 . 1 . . . . . 218 LEU CB . 26950 1 791 . 1 . 1 191 191 LEU N N 15 120.403 0.029 . 1 . . . . . 218 LEU N . 26950 1 792 . 1 . 1 192 192 GLY H H 1 8.072 0.001 . 1 . . . . . 219 GLY H . 26950 1 793 . 1 . 1 192 192 GLY C C 13 173.180 0.000 . 1 . . . . . 219 GLY C . 26950 1 794 . 1 . 1 192 192 GLY CA C 13 43.915 0.003 . 1 . . . . . 219 GLY CA . 26950 1 795 . 1 . 1 192 192 GLY N N 15 105.809 0.001 . 1 . . . . . 219 GLY N . 26950 1 796 . 1 . 1 193 193 ASN H H 1 8.545 0.001 . 1 . . . . . 220 ASN H . 26950 1 797 . 1 . 1 193 193 ASN C C 13 175.727 0.002 . 1 . . . . . 220 ASN C . 26950 1 798 . 1 . 1 193 193 ASN CA C 13 53.329 0.002 . 1 . . . . . 220 ASN CA . 26950 1 799 . 1 . 1 193 193 ASN CB C 13 37.501 0.001 . 1 . . . . . 220 ASN CB . 26950 1 800 . 1 . 1 193 193 ASN N N 15 120.027 0.003 . 1 . . . . . 220 ASN N . 26950 1 801 . 1 . 1 194 194 LEU H H 1 8.433 0.001 . 1 . . . . . 221 LEU H . 26950 1 802 . 1 . 1 194 194 LEU C C 13 178.881 0.001 . 1 . . . . . 221 LEU C . 26950 1 803 . 1 . 1 194 194 LEU CA C 13 53.859 0.002 . 1 . . . . . 221 LEU CA . 26950 1 804 . 1 . 1 194 194 LEU CB C 13 40.626 0.006 . 1 . . . . . 221 LEU CB . 26950 1 805 . 1 . 1 194 194 LEU N N 15 124.671 0.004 . 1 . . . . . 221 LEU N . 26950 1 806 . 1 . 1 195 195 GLY H H 1 8.307 0.000 . 1 . . . . . 222 GLY H . 26950 1 807 . 1 . 1 195 195 GLY C C 13 174.314 0.003 . 1 . . . . . 222 GLY C . 26950 1 808 . 1 . 1 195 195 GLY CA C 13 46.844 0.001 . 1 . . . . . 222 GLY CA . 26950 1 809 . 1 . 1 195 195 GLY N N 15 108.871 0.005 . 1 . . . . . 222 GLY N . 26950 1 810 . 1 . 1 196 196 ASP H H 1 8.080 0.001 . 1 . . . . . 223 ASP H . 26950 1 811 . 1 . 1 196 196 ASP C C 13 175.018 0.005 . 1 . . . . . 223 ASP C . 26950 1 812 . 1 . 1 196 196 ASP CA C 13 53.238 0.002 . 1 . . . . . 223 ASP CA . 26950 1 813 . 1 . 1 196 196 ASP CB C 13 41.482 0.001 . 1 . . . . . 223 ASP CB . 26950 1 814 . 1 . 1 196 196 ASP N N 15 118.932 0.014 . 1 . . . . . 223 ASP N . 26950 1 815 . 1 . 1 197 197 ALA H H 1 7.139 0.001 . 1 . . . . . 224 ALA H . 26950 1 816 . 1 . 1 197 197 ALA C C 13 177.356 0.000 . 1 . . . . . 224 ALA C . 26950 1 817 . 1 . 1 197 197 ALA CA C 13 51.665 0.004 . 1 . . . . . 224 ALA CA . 26950 1 818 . 1 . 1 197 197 ALA CB C 13 19.924 0.001 . 1 . . . . . 224 ALA CB . 26950 1 819 . 1 . 1 197 197 ALA N N 15 121.712 0.001 . 1 . . . . . 224 ALA N . 26950 1 820 . 1 . 1 198 198 ASP H H 1 8.212 0.001 . 1 . . . . . 225 ASP H . 26950 1 821 . 1 . 1 198 198 ASP C C 13 176.524 0.009 . 1 . . . . . 225 ASP C . 26950 1 822 . 1 . 1 198 198 ASP CA C 13 52.004 0.000 . 1 . . . . . 225 ASP CA . 26950 1 823 . 1 . 1 198 198 ASP CB C 13 40.751 0.001 . 1 . . . . . 225 ASP CB . 26950 1 824 . 1 . 1 198 198 ASP N N 15 120.263 0.002 . 1 . . . . . 225 ASP N . 26950 1 825 . 1 . 1 199 199 THR H H 1 8.245 0.001 . 1 . . . . . 226 THR H . 26950 1 826 . 1 . 1 199 199 THR C C 13 175.795 0.004 . 1 . . . . . 226 THR C . 26950 1 827 . 1 . 1 199 199 THR CA C 13 64.615 0.001 . 1 . . . . . 226 THR CA . 26950 1 828 . 1 . 1 199 199 THR CB C 13 67.469 0.001 . 1 . . . . . 226 THR CB . 26950 1 829 . 1 . 1 199 199 THR N N 15 114.561 0.036 . 1 . . . . . 226 THR N . 26950 1 830 . 1 . 1 200 200 GLU H H 1 7.874 0.001 . 1 . . . . . 227 GLU H . 26950 1 831 . 1 . 1 200 200 GLU C C 13 178.014 0.003 . 1 . . . . . 227 GLU C . 26950 1 832 . 1 . 1 200 200 GLU CA C 13 57.855 0.003 . 1 . . . . . 227 GLU CA . 26950 1 833 . 1 . 1 200 200 GLU CB C 13 28.616 0.006 . 1 . . . . . 227 GLU CB . 26950 1 834 . 1 . 1 200 200 GLU N N 15 120.486 0.006 . 1 . . . . . 227 GLU N . 26950 1 835 . 1 . 1 201 201 HIS H H 1 7.678 0.002 . 1 . . . . . 228 HIS H . 26950 1 836 . 1 . 1 201 201 HIS C C 13 174.590 0.002 . 1 . . . . . 228 HIS C . 26950 1 837 . 1 . 1 201 201 HIS CA C 13 56.763 0.003 . 1 . . . . . 228 HIS CA . 26950 1 838 . 1 . 1 201 201 HIS CB C 13 29.941 0.001 . 1 . . . . . 228 HIS CB . 26950 1 839 . 1 . 1 201 201 HIS N N 15 114.131 0.041 . 1 . . . . . 228 HIS N . 26950 1 840 . 1 . 1 202 202 TYR H H 1 7.429 0.001 . 1 . . . . . 229 TYR H . 26950 1 841 . 1 . 1 202 202 TYR C C 13 178.266 0.002 . 1 . . . . . 229 TYR C . 26950 1 842 . 1 . 1 202 202 TYR CA C 13 60.653 0.002 . 1 . . . . . 229 TYR CA . 26950 1 843 . 1 . 1 202 202 TYR CB C 13 36.503 0.001 . 1 . . . . . 229 TYR CB . 26950 1 844 . 1 . 1 202 202 TYR N N 15 121.017 0.001 . 1 . . . . . 229 TYR N . 26950 1 845 . 1 . 1 203 203 ALA H H 1 8.751 0.001 . 1 . . . . . 230 ALA H . 26950 1 846 . 1 . 1 203 203 ALA C C 13 178.730 0.001 . 1 . . . . . 230 ALA C . 26950 1 847 . 1 . 1 203 203 ALA CA C 13 56.099 0.002 . 1 . . . . . 230 ALA CA . 26950 1 848 . 1 . 1 203 203 ALA CB C 13 17.862 0.001 . 1 . . . . . 230 ALA CB . 26950 1 849 . 1 . 1 203 203 ALA N N 15 120.687 0.006 . 1 . . . . . 230 ALA N . 26950 1 850 . 1 . 1 204 204 ALA H H 1 7.904 0.001 . 1 . . . . . 231 ALA H . 26950 1 851 . 1 . 1 204 204 ALA C C 13 181.498 0.002 . 1 . . . . . 231 ALA C . 26950 1 852 . 1 . 1 204 204 ALA CA C 13 54.325 0.002 . 1 . . . . . 231 ALA CA . 26950 1 853 . 1 . 1 204 204 ALA CB C 13 17.052 0.004 . 1 . . . . . 231 ALA CB . 26950 1 854 . 1 . 1 204 204 ALA N N 15 119.256 0.010 . 1 . . . . . 231 ALA N . 26950 1 855 . 1 . 1 205 205 SER H H 1 8.694 0.002 . 1 . . . . . 232 SER H . 26950 1 856 . 1 . 1 205 205 SER C C 13 176.113 0.000 . 1 . . . . . 232 SER C . 26950 1 857 . 1 . 1 205 205 SER CA C 13 60.456 0.002 . 1 . . . . . 232 SER CA . 26950 1 858 . 1 . 1 205 205 SER CB C 13 62.060 0.000 . 1 . . . . . 232 SER CB . 26950 1 859 . 1 . 1 205 205 SER N N 15 119.019 0.001 . 1 . . . . . 232 SER N . 26950 1 860 . 1 . 1 206 206 ALA H H 1 8.520 0.001 . 1 . . . . . 233 ALA H . 26950 1 861 . 1 . 1 206 206 ALA C C 13 179.118 0.004 . 1 . . . . . 233 ALA C . 26950 1 862 . 1 . 1 206 206 ALA CA C 13 55.437 0.003 . 1 . . . . . 233 ALA CA . 26950 1 863 . 1 . 1 206 206 ALA CB C 13 15.952 0.002 . 1 . . . . . 233 ALA CB . 26950 1 864 . 1 . 1 206 206 ALA N N 15 123.488 0.001 . 1 . . . . . 233 ALA N . 26950 1 865 . 1 . 1 207 207 ARG H H 1 8.069 0.002 . 1 . . . . . 234 ARG H . 26950 1 866 . 1 . 1 207 207 ARG C C 13 179.534 0.011 . 1 . . . . . 234 ARG C . 26950 1 867 . 1 . 1 207 207 ARG CA C 13 59.782 0.001 . 1 . . . . . 234 ARG CA . 26950 1 868 . 1 . 1 207 207 ARG CB C 13 28.694 0.020 . 1 . . . . . 234 ARG CB . 26950 1 869 . 1 . 1 207 207 ARG N N 15 114.416 0.005 . 1 . . . . . 234 ARG N . 26950 1 870 . 1 . 1 208 208 ALA H H 1 8.610 0.001 . 1 . . . . . 235 ALA H . 26950 1 871 . 1 . 1 208 208 ALA C C 13 180.426 0.003 . 1 . . . . . 235 ALA C . 26950 1 872 . 1 . 1 208 208 ALA CA C 13 54.543 0.002 . 1 . . . . . 235 ALA CA . 26950 1 873 . 1 . 1 208 208 ALA CB C 13 16.897 0.003 . 1 . . . . . 235 ALA CB . 26950 1 874 . 1 . 1 208 208 ALA N N 15 124.209 0.002 . 1 . . . . . 235 ALA N . 26950 1 875 . 1 . 1 209 209 PHE H H 1 7.915 0.000 . 1 . . . . . 236 PHE H . 26950 1 876 . 1 . 1 209 209 PHE C C 13 175.609 0.001 . 1 . . . . . 236 PHE C . 26950 1 877 . 1 . 1 209 209 PHE CA C 13 60.143 0.002 . 1 . . . . . 236 PHE CA . 26950 1 878 . 1 . 1 209 209 PHE CB C 13 37.787 0.000 . 1 . . . . . 236 PHE CB . 26950 1 879 . 1 . 1 209 209 PHE N N 15 118.547 0.011 . 1 . . . . . 236 PHE N . 26950 1 880 . 1 . 1 210 210 GLY H H 1 7.495 0.001 . 1 . . . . . 237 GLY H . 26950 1 881 . 1 . 1 210 210 GLY C C 13 175.033 0.008 . 1 . . . . . 237 GLY C . 26950 1 882 . 1 . 1 210 210 GLY CA C 13 47.105 0.009 . 1 . . . . . 237 GLY CA . 26950 1 883 . 1 . 1 210 210 GLY N N 15 102.770 0.028 . 1 . . . . . 237 GLY N . 26950 1 884 . 1 . 1 211 211 ALA H H 1 7.538 0.001 . 1 . . . . . 238 ALA H . 26950 1 885 . 1 . 1 211 211 ALA C C 13 178.406 0.001 . 1 . . . . . 238 ALA C . 26950 1 886 . 1 . 1 211 211 ALA CA C 13 52.546 0.003 . 1 . . . . . 238 ALA CA . 26950 1 887 . 1 . 1 211 211 ALA CB C 13 17.644 0.003 . 1 . . . . . 238 ALA CB . 26950 1 888 . 1 . 1 211 211 ALA N N 15 119.771 0.102 . 1 . . . . . 238 ALA N . 26950 1 889 . 1 . 1 212 212 ALA H H 1 7.241 0.001 . 1 . . . . . 239 ALA H . 26950 1 890 . 1 . 1 212 212 ALA C C 13 176.996 0.006 . 1 . . . . . 239 ALA C . 26950 1 891 . 1 . 1 212 212 ALA CA C 13 53.161 0.002 . 1 . . . . . 239 ALA CA . 26950 1 892 . 1 . 1 212 212 ALA CB C 13 15.736 0.007 . 1 . . . . . 239 ALA CB . 26950 1 893 . 1 . 1 212 212 ALA N N 15 121.891 0.001 . 1 . . . . . 239 ALA N . 26950 1 894 . 1 . 1 213 213 PHE H H 1 6.130 0.001 . 1 . . . . . 240 PHE H . 26950 1 895 . 1 . 1 213 213 PHE C C 13 174.751 0.000 . 1 . . . . . 240 PHE C . 26950 1 896 . 1 . 1 213 213 PHE CA C 13 53.769 0.000 . 1 . . . . . 240 PHE CA . 26950 1 897 . 1 . 1 213 213 PHE CB C 13 37.777 0.000 . 1 . . . . . 240 PHE CB . 26950 1 898 . 1 . 1 213 213 PHE N N 15 111.927 0.002 . 1 . . . . . 240 PHE N . 26950 1 899 . 1 . 1 214 214 PRO C C 13 177.517 0.000 . 1 . . . . . 241 PRO C . 26950 1 900 . 1 . 1 214 214 PRO CA C 13 64.192 0.000 . 1 . . . . . 241 PRO CA . 26950 1 901 . 1 . 1 214 214 PRO CB C 13 31.125 0.001 . 1 . . . . . 241 PRO CB . 26950 1 902 . 1 . 1 215 215 LYS H H 1 8.502 0.000 . 1 . . . . . 242 LYS H . 26950 1 903 . 1 . 1 215 215 LYS C C 13 176.452 0.002 . 1 . . . . . 242 LYS C . 26950 1 904 . 1 . 1 215 215 LYS CA C 13 54.510 0.002 . 1 . . . . . 242 LYS CA . 26950 1 905 . 1 . 1 215 215 LYS CB C 13 31.472 0.002 . 1 . . . . . 242 LYS CB . 26950 1 906 . 1 . 1 215 215 LYS N N 15 116.452 0.001 . 1 . . . . . 242 LYS N . 26950 1 907 . 1 . 1 216 216 ALA H H 1 6.807 0.001 . 1 . . . . . 243 ALA H . 26950 1 908 . 1 . 1 216 216 ALA C C 13 176.269 0.002 . 1 . . . . . 243 ALA C . 26950 1 909 . 1 . 1 216 216 ALA CA C 13 52.861 0.001 . 1 . . . . . 243 ALA CA . 26950 1 910 . 1 . 1 216 216 ALA CB C 13 18.184 0.001 . 1 . . . . . 243 ALA CB . 26950 1 911 . 1 . 1 216 216 ALA N N 15 122.930 0.003 . 1 . . . . . 243 ALA N . 26950 1 912 . 1 . 1 217 217 SER H H 1 8.273 0.001 . 1 . . . . . 244 SER H . 26950 1 913 . 1 . 1 217 217 SER C C 13 173.571 0.002 . 1 . . . . . 244 SER C . 26950 1 914 . 1 . 1 217 217 SER CA C 13 57.056 0.003 . 1 . . . . . 244 SER CA . 26950 1 915 . 1 . 1 217 217 SER CB C 13 64.512 0.003 . 1 . . . . . 244 SER CB . 26950 1 916 . 1 . 1 217 217 SER N N 15 115.820 0.002 . 1 . . . . . 244 SER N . 26950 1 917 . 1 . 1 218 218 MET H H 1 8.158 0.001 . 1 . . . . . 245 MET H . 26950 1 918 . 1 . 1 218 218 MET C C 13 172.302 0.003 . 1 . . . . . 245 MET C . 26950 1 919 . 1 . 1 218 218 MET CA C 13 54.718 0.001 . 1 . . . . . 245 MET CA . 26950 1 920 . 1 . 1 218 218 MET CB C 13 33.494 0.002 . 1 . . . . . 245 MET CB . 26950 1 921 . 1 . 1 218 218 MET N N 15 125.388 0.005 . 1 . . . . . 245 MET N . 26950 1 922 . 1 . 1 219 219 ILE H H 1 8.983 0.001 . 1 . . . . . 246 ILE H . 26950 1 923 . 1 . 1 219 219 ILE C C 13 174.310 0.000 . 1 . . . . . 246 ILE C . 26950 1 924 . 1 . 1 219 219 ILE CA C 13 56.624 0.004 . 1 . . . . . 246 ILE CA . 26950 1 925 . 1 . 1 219 219 ILE CB C 13 33.854 0.000 . 1 . . . . . 246 ILE CB . 26950 1 926 . 1 . 1 219 219 ILE N N 15 127.260 0.007 . 1 . . . . . 246 ILE N . 26950 1 927 . 1 . 1 220 220 VAL H H 1 8.596 0.000 . 1 . . . . . 247 VAL H . 26950 1 928 . 1 . 1 220 220 VAL C C 13 174.425 0.001 . 1 . . . . . 247 VAL C . 26950 1 929 . 1 . 1 220 220 VAL CA C 13 59.914 0.001 . 1 . . . . . 247 VAL CA . 26950 1 930 . 1 . 1 220 220 VAL CB C 13 32.331 0.000 . 1 . . . . . 247 VAL CB . 26950 1 931 . 1 . 1 220 220 VAL N N 15 128.159 0.001 . 1 . . . . . 247 VAL N . 26950 1 932 . 1 . 1 221 221 MET H H 1 9.959 0.001 . 1 . . . . . 248 MET H . 26950 1 933 . 1 . 1 221 221 MET C C 13 174.963 0.001 . 1 . . . . . 248 MET C . 26950 1 934 . 1 . 1 221 221 MET CA C 13 54.248 0.001 . 1 . . . . . 248 MET CA . 26950 1 935 . 1 . 1 221 221 MET CB C 13 37.420 0.002 . 1 . . . . . 248 MET CB . 26950 1 936 . 1 . 1 221 221 MET N N 15 127.397 0.004 . 1 . . . . . 248 MET N . 26950 1 937 . 1 . 1 222 222 SER H H 1 7.789 0.001 . 1 . . . . . 249 SER H . 26950 1 938 . 1 . 1 222 222 SER C C 13 175.237 0.000 . 1 . . . . . 249 SER C . 26950 1 939 . 1 . 1 222 222 SER CA C 13 63.871 0.004 . 1 . . . . . 249 SER CA . 26950 1 940 . 1 . 1 222 222 SER CB C 13 62.625 0.000 . 1 . . . . . 249 SER CB . 26950 1 941 . 1 . 1 222 222 SER N N 15 114.245 0.001 . 1 . . . . . 249 SER N . 26950 1 942 . 1 . 1 223 223 HIS H H 1 7.642 0.001 . 1 . . . . . 250 HIS H . 26950 1 943 . 1 . 1 223 223 HIS C C 13 174.925 0.003 . 1 . . . . . 250 HIS C . 26950 1 944 . 1 . 1 223 223 HIS CA C 13 54.251 0.005 . 1 . . . . . 250 HIS CA . 26950 1 945 . 1 . 1 223 223 HIS CB C 13 29.965 0.002 . 1 . . . . . 250 HIS CB . 26950 1 946 . 1 . 1 223 223 HIS N N 15 110.584 0.001 . 1 . . . . . 250 HIS N . 26950 1 947 . 1 . 1 224 224 SER H H 1 6.792 0.002 . 1 . . . . . 251 SER H . 26950 1 948 . 1 . 1 224 224 SER C C 13 171.338 0.000 . 1 . . . . . 251 SER C . 26950 1 949 . 1 . 1 224 224 SER CA C 13 56.960 0.000 . 1 . . . . . 251 SER CA . 26950 1 950 . 1 . 1 224 224 SER CB C 13 66.525 0.004 . 1 . . . . . 251 SER CB . 26950 1 951 . 1 . 1 224 224 SER N N 15 113.056 0.029 . 1 . . . . . 251 SER N . 26950 1 952 . 1 . 1 225 225 ALA H H 1 8.345 0.001 . 1 . . . . . 252 ALA H . 26950 1 953 . 1 . 1 225 225 ALA C C 13 173.150 0.000 . 1 . . . . . 252 ALA C . 26950 1 954 . 1 . 1 225 225 ALA CA C 13 51.117 0.000 . 1 . . . . . 252 ALA CA . 26950 1 955 . 1 . 1 225 225 ALA CB C 13 16.253 0.000 . 1 . . . . . 252 ALA CB . 26950 1 956 . 1 . 1 225 225 ALA N N 15 125.668 0.000 . 1 . . . . . 252 ALA N . 26950 1 957 . 1 . 1 226 226 PRO C C 13 175.934 0.000 . 1 . . . . . 253 PRO C . 26950 1 958 . 1 . 1 226 226 PRO CA C 13 63.648 0.000 . 1 . . . . . 253 PRO CA . 26950 1 959 . 1 . 1 227 227 ASP H H 1 8.732 0.002 . 1 . . . . . 254 ASP H . 26950 1 960 . 1 . 1 227 227 ASP C C 13 174.921 0.002 . 1 . . . . . 254 ASP C . 26950 1 961 . 1 . 1 227 227 ASP CA C 13 50.744 0.003 . 1 . . . . . 254 ASP CA . 26950 1 962 . 1 . 1 227 227 ASP CB C 13 45.833 0.004 . 1 . . . . . 254 ASP CB . 26950 1 963 . 1 . 1 227 227 ASP N N 15 122.696 0.007 . 1 . . . . . 254 ASP N . 26950 1 964 . 1 . 1 228 228 SER H H 1 9.316 0.001 . 1 . . . . . 255 SER H . 26950 1 965 . 1 . 1 228 228 SER C C 13 175.094 0.002 . 1 . . . . . 255 SER C . 26950 1 966 . 1 . 1 228 228 SER CA C 13 56.545 0.002 . 1 . . . . . 255 SER CA . 26950 1 967 . 1 . 1 228 228 SER CB C 13 65.269 0.002 . 1 . . . . . 255 SER CB . 26950 1 968 . 1 . 1 228 228 SER N N 15 116.235 0.012 . 1 . . . . . 255 SER N . 26950 1 969 . 1 . 1 229 229 ARG H H 1 8.496 0.001 . 1 . . . . . 256 ARG H . 26950 1 970 . 1 . 1 229 229 ARG C C 13 177.769 0.000 . 1 . . . . . 256 ARG C . 26950 1 971 . 1 . 1 229 229 ARG CA C 13 59.894 0.002 . 1 . . . . . 256 ARG CA . 26950 1 972 . 1 . 1 229 229 ARG CB C 13 29.263 0.000 . 1 . . . . . 256 ARG CB . 26950 1 973 . 1 . 1 229 229 ARG N N 15 115.070 0.000 . 1 . . . . . 256 ARG N . 26950 1 974 . 1 . 1 230 230 ALA C C 13 179.340 0.000 . 1 . . . . . 257 ALA C . 26950 1 975 . 1 . 1 230 230 ALA CA C 13 54.213 0.001 . 1 . . . . . 257 ALA CA . 26950 1 976 . 1 . 1 230 230 ALA CB C 13 17.190 0.002 . 1 . . . . . 257 ALA CB . 26950 1 977 . 1 . 1 231 231 ALA H H 1 7.869 0.001 . 1 . . . . . 258 ALA H . 26950 1 978 . 1 . 1 231 231 ALA C C 13 180.093 0.000 . 1 . . . . . 258 ALA C . 26950 1 979 . 1 . 1 231 231 ALA CA C 13 55.536 0.003 . 1 . . . . . 258 ALA CA . 26950 1 980 . 1 . 1 231 231 ALA CB C 13 18.590 0.003 . 1 . . . . . 258 ALA CB . 26950 1 981 . 1 . 1 231 231 ALA N N 15 119.316 0.003 . 1 . . . . . 258 ALA N . 26950 1 982 . 1 . 1 232 232 ILE H H 1 7.683 0.001 . 1 . . . . . 259 ILE H . 26950 1 983 . 1 . 1 232 232 ILE C C 13 177.381 0.005 . 1 . . . . . 259 ILE C . 26950 1 984 . 1 . 1 232 232 ILE CA C 13 65.319 0.001 . 1 . . . . . 259 ILE CA . 26950 1 985 . 1 . 1 232 232 ILE CB C 13 37.449 0.002 . 1 . . . . . 259 ILE CB . 26950 1 986 . 1 . 1 232 232 ILE N N 15 118.285 0.001 . 1 . . . . . 259 ILE N . 26950 1 987 . 1 . 1 233 233 THR H H 1 7.151 0.001 . 1 . . . . . 260 THR H . 26950 1 988 . 1 . 1 233 233 THR C C 13 176.841 0.000 . 1 . . . . . 260 THR C . 26950 1 989 . 1 . 1 233 233 THR CA C 13 65.084 0.003 . 1 . . . . . 260 THR CA . 26950 1 990 . 1 . 1 233 233 THR CB C 13 68.002 0.003 . 1 . . . . . 260 THR CB . 26950 1 991 . 1 . 1 233 233 THR N N 15 112.690 0.002 . 1 . . . . . 260 THR N . 26950 1 992 . 1 . 1 234 234 HIS H H 1 8.553 0.000 . 1 . . . . . 261 HIS H . 26950 1 993 . 1 . 1 234 234 HIS C C 13 177.259 0.005 . 1 . . . . . 261 HIS C . 26950 1 994 . 1 . 1 234 234 HIS CA C 13 59.233 0.003 . 1 . . . . . 261 HIS CA . 26950 1 995 . 1 . 1 234 234 HIS CB C 13 31.086 0.006 . 1 . . . . . 261 HIS CB . 26950 1 996 . 1 . 1 234 234 HIS N N 15 121.286 0.000 . 1 . . . . . 261 HIS N . 26950 1 997 . 1 . 1 235 235 THR H H 1 7.906 0.000 . 1 . . . . . 262 THR H . 26950 1 998 . 1 . 1 235 235 THR C C 13 175.571 0.000 . 1 . . . . . 262 THR C . 26950 1 999 . 1 . 1 235 235 THR CA C 13 67.940 0.002 . 1 . . . . . 262 THR CA . 26950 1 1000 . 1 . 1 235 235 THR N N 15 115.051 0.008 . 1 . . . . . 262 THR N . 26950 1 1001 . 1 . 1 236 236 ALA H H 1 8.191 0.000 . 1 . . . . . 263 ALA H . 26950 1 1002 . 1 . 1 236 236 ALA C C 13 177.874 0.008 . 1 . . . . . 263 ALA C . 26950 1 1003 . 1 . 1 236 236 ALA CA C 13 55.491 0.003 . 1 . . . . . 263 ALA CA . 26950 1 1004 . 1 . 1 236 236 ALA CB C 13 17.108 0.004 . 1 . . . . . 263 ALA CB . 26950 1 1005 . 1 . 1 236 236 ALA N N 15 121.280 0.004 . 1 . . . . . 263 ALA N . 26950 1 1006 . 1 . 1 237 237 ARG H H 1 7.910 0.001 . 1 . . . . . 264 ARG H . 26950 1 1007 . 1 . 1 237 237 ARG C C 13 175.455 0.000 . 1 . . . . . 264 ARG C . 26950 1 1008 . 1 . 1 237 237 ARG CA C 13 58.833 0.001 . 1 . . . . . 264 ARG CA . 26950 1 1009 . 1 . 1 237 237 ARG CB C 13 28.923 0.000 . 1 . . . . . 264 ARG CB . 26950 1 1010 . 1 . 1 237 237 ARG N N 15 116.822 0.005 . 1 . . . . . 264 ARG N . 26950 1 1011 . 1 . 1 238 238 MET H H 1 7.915 0.002 . 1 . . . . . 265 MET H . 26950 1 1012 . 1 . 1 238 238 MET C C 13 179.536 0.007 . 1 . . . . . 265 MET C . 26950 1 1013 . 1 . 1 238 238 MET CA C 13 59.259 0.001 . 1 . . . . . 265 MET CA . 26950 1 1014 . 1 . 1 238 238 MET CB C 13 32.954 0.000 . 1 . . . . . 265 MET CB . 26950 1 1015 . 1 . 1 238 238 MET N N 15 118.539 0.000 . 1 . . . . . 265 MET N . 26950 1 1016 . 1 . 1 239 239 ALA H H 1 8.325 0.002 . 1 . . . . . 266 ALA H . 26950 1 1017 . 1 . 1 239 239 ALA C C 13 180.350 0.000 . 1 . . . . . 266 ALA C . 26950 1 1018 . 1 . 1 239 239 ALA CA C 13 53.938 0.003 . 1 . . . . . 266 ALA CA . 26950 1 1019 . 1 . 1 239 239 ALA CB C 13 15.590 0.000 . 1 . . . . . 266 ALA CB . 26950 1 1020 . 1 . 1 239 239 ALA N N 15 122.541 0.022 . 1 . . . . . 266 ALA N . 26950 1 1021 . 1 . 1 240 240 ASP H H 1 8.662 0.002 . 1 . . . . . 267 ASP H . 26950 1 1022 . 1 . 1 240 240 ASP C C 13 178.623 0.000 . 1 . . . . . 267 ASP C . 26950 1 1023 . 1 . 1 240 240 ASP CA C 13 56.857 0.001 . 1 . . . . . 267 ASP CA . 26950 1 1024 . 1 . 1 240 240 ASP CB C 13 39.560 0.006 . 1 . . . . . 267 ASP CB . 26950 1 1025 . 1 . 1 240 240 ASP N N 15 124.608 0.014 . 1 . . . . . 267 ASP N . 26950 1 1026 . 1 . 1 241 241 LYS H H 1 7.126 0.002 . 1 . . . . . 268 LYS H . 26950 1 1027 . 1 . 1 241 241 LYS C C 13 178.109 0.000 . 1 . . . . . 268 LYS C . 26950 1 1028 . 1 . 1 241 241 LYS CA C 13 58.111 0.002 . 1 . . . . . 268 LYS CA . 26950 1 1029 . 1 . 1 241 241 LYS CB C 13 31.084 0.000 . 1 . . . . . 268 LYS CB . 26950 1 1030 . 1 . 1 241 241 LYS N N 15 117.943 0.003 . 1 . . . . . 268 LYS N . 26950 1 1031 . 1 . 1 242 242 LEU H H 1 7.369 0.001 . 1 . . . . . 269 LEU H . 26950 1 1032 . 1 . 1 242 242 LEU C C 13 178.243 0.001 . 1 . . . . . 269 LEU C . 26950 1 1033 . 1 . 1 242 242 LEU CA C 13 56.170 0.005 . 1 . . . . . 269 LEU CA . 26950 1 1034 . 1 . 1 242 242 LEU CB C 13 41.198 0.003 . 1 . . . . . 269 LEU CB . 26950 1 1035 . 1 . 1 242 242 LEU N N 15 117.853 0.003 . 1 . . . . . 269 LEU N . 26950 1 1036 . 1 . 1 243 243 ARG H H 1 7.402 0.001 . 1 . . . . . 270 ARG H . 26950 1 1037 . 1 . 1 243 243 ARG C C 13 177.691 0.004 . 1 . . . . . 270 ARG C . 26950 1 1038 . 1 . 1 243 243 ARG CA C 13 57.479 0.005 . 1 . . . . . 270 ARG CA . 26950 1 1039 . 1 . 1 243 243 ARG CB C 13 29.245 0.002 . 1 . . . . . 270 ARG CB . 26950 1 1040 . 1 . 1 243 243 ARG N N 15 117.234 0.001 . 1 . . . . . 270 ARG N . 26950 1 1041 . 1 . 1 244 244 LEU H H 1 7.848 0.001 . 1 . . . . . 271 LEU H . 26950 1 1042 . 1 . 1 244 244 LEU C C 13 178.597 0.003 . 1 . . . . . 271 LEU C . 26950 1 1043 . 1 . 1 244 244 LEU CA C 13 55.986 0.002 . 1 . . . . . 271 LEU CA . 26950 1 1044 . 1 . 1 244 244 LEU CB C 13 40.857 0.001 . 1 . . . . . 271 LEU CB . 26950 1 1045 . 1 . 1 244 244 LEU N N 15 119.609 0.007 . 1 . . . . . 271 LEU N . 26950 1 1046 . 1 . 1 245 245 GLU H H 1 7.986 0.001 . 1 . . . . . 272 GLU H . 26950 1 1047 . 1 . 1 245 245 GLU C C 13 176.962 0.000 . 1 . . . . . 272 GLU C . 26950 1 1048 . 1 . 1 245 245 GLU CA C 13 56.997 0.001 . 1 . . . . . 272 GLU CA . 26950 1 1049 . 1 . 1 245 245 GLU CB C 13 28.981 0.000 . 1 . . . . . 272 GLU CB . 26950 1 1050 . 1 . 1 245 245 GLU N N 15 118.621 0.003 . 1 . . . . . 272 GLU N . 26950 1 stop_ save_