data_18024 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18024 _Entry.Title ; 13C and 15N chemical shift assignments of cAMP bound Cyclic Nucleotide-Binding Domain from a bacterial Cyclic Nucleotide-Gated channel ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-26 _Entry.Accession_date 2011-10-26 _Entry.Last_release_date 2011-10-26 _Entry.Original_release_date 2011-10-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Abhishek Cukkemane . . . . 18024 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18024 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 434 18024 '15N chemical shifts' 118 18024 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 3 . . 2022-03-30 2011-10-26 update BMRB 'update Polymer_type' 18024 2 . . 2013-02-06 2011-10-26 update BMRB 'update entry citation' 18024 1 . . 2012-02-17 2011-10-26 original author 'original release' 18024 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18024 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 22302441 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solid-state NMR [13C,15N] resonance assignments of the nucleotide-binding domain of a bacterial cyclic nucleotide-gated channel. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 225 _Citation.Page_last 229 _Citation.Year 2012 _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 Abhishek Cukkemane . . . . 18024 1 2 Deepak Nand . . . . 18024 1 3 Sabine Gradmann . . . . 18024 1 4 Markus Weingarth . . . . 18024 1 5 'U. Benjamin' Kaupp . . . . 18024 1 6 Marc Baldus . . . . 18024 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18024 _Assembly.ID 1 _Assembly.Name 'Cyclic nucleotide binding domain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'Cyclic nucleotide binding domain, subunit 1' 1 $Cylic_Nucleotide_Binding_Domain A . yes native yes no . . . 18024 1 2 'cyclic adenosine monophosphate' 2 $CMP A . no native yes no . . . 18024 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cylic_Nucleotide_Binding_Domain _Entity.Sf_category entity _Entity.Sf_framecode Cylic_Nucleotide_Binding_Domain _Entity.Entry_ID 18024 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cyclic nucleotide binding domain, subunit 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 ; GSQEVRRGDFVRNWQLVAAV PLFQKLGPAVLVEIVRALRA RTVPAGAVICRIGEPGDRMF FVVEGSVSVATPNPVELGPG AFFGEMALISGEPRSATVSA ATTVSLLSLHSADFQMLCSS SPEIAEIFRKTALERRGAAA SA ; _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 142 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 18024 1 2 . SER . 18024 1 3 . GLN . 18024 1 4 . GLU . 18024 1 5 . VAL . 18024 1 6 . ARG . 18024 1 7 220 ARG . 18024 1 8 221 GLY . 18024 1 9 222 ASP . 18024 1 10 223 PHE . 18024 1 11 224 VAL . 18024 1 12 225 ARG . 18024 1 13 226 ASN . 18024 1 14 227 TRP . 18024 1 15 228 GLN . 18024 1 16 229 LEU . 18024 1 17 230 VAL . 18024 1 18 231 ALA . 18024 1 19 232 ALA . 18024 1 20 233 VAL . 18024 1 21 234 PRO . 18024 1 22 235 LEU . 18024 1 23 236 PHE . 18024 1 24 237 GLN . 18024 1 25 238 LYS . 18024 1 26 239 LEU . 18024 1 27 240 GLY . 18024 1 28 241 PRO . 18024 1 29 242 ALA . 18024 1 30 243 VAL . 18024 1 31 244 LEU . 18024 1 32 245 VAL . 18024 1 33 246 GLU . 18024 1 34 247 ILE . 18024 1 35 248 VAL . 18024 1 36 249 ARG . 18024 1 37 250 ALA . 18024 1 38 251 LEU . 18024 1 39 252 ARG . 18024 1 40 253 ALA . 18024 1 41 254 ARG . 18024 1 42 255 THR . 18024 1 43 256 VAL . 18024 1 44 257 PRO . 18024 1 45 258 ALA . 18024 1 46 259 GLY . 18024 1 47 260 ALA . 18024 1 48 261 VAL . 18024 1 49 262 ILE . 18024 1 50 263 CYS . 18024 1 51 264 ARG . 18024 1 52 265 ILE . 18024 1 53 266 GLY . 18024 1 54 267 GLU . 18024 1 55 268 PRO . 18024 1 56 269 GLY . 18024 1 57 270 ASP . 18024 1 58 271 ARG . 18024 1 59 272 MET . 18024 1 60 273 PHE . 18024 1 61 274 PHE . 18024 1 62 275 VAL . 18024 1 63 276 VAL . 18024 1 64 277 GLU . 18024 1 65 278 GLY . 18024 1 66 279 SER . 18024 1 67 280 VAL . 18024 1 68 281 SER . 18024 1 69 282 VAL . 18024 1 70 283 ALA . 18024 1 71 284 THR . 18024 1 72 285 PRO . 18024 1 73 286 ASN . 18024 1 74 287 PRO . 18024 1 75 288 VAL . 18024 1 76 289 GLU . 18024 1 77 290 LEU . 18024 1 78 291 GLY . 18024 1 79 292 PRO . 18024 1 80 293 GLY . 18024 1 81 294 ALA . 18024 1 82 295 PHE . 18024 1 83 296 PHE . 18024 1 84 297 GLY . 18024 1 85 298 GLU . 18024 1 86 299 MET . 18024 1 87 300 ALA . 18024 1 88 301 LEU . 18024 1 89 302 ILE . 18024 1 90 303 SER . 18024 1 91 304 GLY . 18024 1 92 305 GLU . 18024 1 93 306 PRO . 18024 1 94 307 ARG . 18024 1 95 308 SER . 18024 1 96 309 ALA . 18024 1 97 310 THR . 18024 1 98 311 VAL . 18024 1 99 312 SER . 18024 1 100 313 ALA . 18024 1 101 314 ALA . 18024 1 102 315 THR . 18024 1 103 316 THR . 18024 1 104 317 VAL . 18024 1 105 318 SER . 18024 1 106 319 LEU . 18024 1 107 320 LEU . 18024 1 108 321 SER . 18024 1 109 322 LEU . 18024 1 110 323 HIS . 18024 1 111 324 SER . 18024 1 112 325 ALA . 18024 1 113 326 ASP . 18024 1 114 327 PHE . 18024 1 115 328 GLN . 18024 1 116 329 MET . 18024 1 117 330 LEU . 18024 1 118 331 CYS . 18024 1 119 332 SER . 18024 1 120 333 SER . 18024 1 121 334 SER . 18024 1 122 335 PRO . 18024 1 123 336 GLU . 18024 1 124 337 ILE . 18024 1 125 338 ALA . 18024 1 126 339 GLU . 18024 1 127 340 ILE . 18024 1 128 341 PHE . 18024 1 129 342 ARG . 18024 1 130 343 LYS . 18024 1 131 344 THR . 18024 1 132 345 ALA . 18024 1 133 346 LEU . 18024 1 134 347 GLU . 18024 1 135 348 ARG . 18024 1 136 349 ARG . 18024 1 137 350 GLY . 18024 1 138 351 ALA . 18024 1 139 352 ALA . 18024 1 140 353 ALA . 18024 1 141 354 SER . 18024 1 142 355 ALA . 18024 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18024 1 . SER 2 2 18024 1 . GLN 3 3 18024 1 . GLU 4 4 18024 1 . VAL 5 5 18024 1 . ARG 6 6 18024 1 . ARG 7 7 18024 1 . GLY 8 8 18024 1 . ASP 9 9 18024 1 . PHE 10 10 18024 1 . VAL 11 11 18024 1 . ARG 12 12 18024 1 . ASN 13 13 18024 1 . TRP 14 14 18024 1 . GLN 15 15 18024 1 . LEU 16 16 18024 1 . VAL 17 17 18024 1 . ALA 18 18 18024 1 . ALA 19 19 18024 1 . VAL 20 20 18024 1 . PRO 21 21 18024 1 . LEU 22 22 18024 1 . PHE 23 23 18024 1 . GLN 24 24 18024 1 . LYS 25 25 18024 1 . LEU 26 26 18024 1 . GLY 27 27 18024 1 . PRO 28 28 18024 1 . ALA 29 29 18024 1 . VAL 30 30 18024 1 . LEU 31 31 18024 1 . VAL 32 32 18024 1 . GLU 33 33 18024 1 . ILE 34 34 18024 1 . VAL 35 35 18024 1 . ARG 36 36 18024 1 . ALA 37 37 18024 1 . LEU 38 38 18024 1 . ARG 39 39 18024 1 . ALA 40 40 18024 1 . ARG 41 41 18024 1 . THR 42 42 18024 1 . VAL 43 43 18024 1 . PRO 44 44 18024 1 . ALA 45 45 18024 1 . GLY 46 46 18024 1 . ALA 47 47 18024 1 . VAL 48 48 18024 1 . ILE 49 49 18024 1 . CYS 50 50 18024 1 . ARG 51 51 18024 1 . ILE 52 52 18024 1 . GLY 53 53 18024 1 . GLU 54 54 18024 1 . PRO 55 55 18024 1 . GLY 56 56 18024 1 . ASP 57 57 18024 1 . ARG 58 58 18024 1 . MET 59 59 18024 1 . PHE 60 60 18024 1 . PHE 61 61 18024 1 . VAL 62 62 18024 1 . VAL 63 63 18024 1 . GLU 64 64 18024 1 . GLY 65 65 18024 1 . SER 66 66 18024 1 . VAL 67 67 18024 1 . SER 68 68 18024 1 . VAL 69 69 18024 1 . ALA 70 70 18024 1 . THR 71 71 18024 1 . PRO 72 72 18024 1 . ASN 73 73 18024 1 . PRO 74 74 18024 1 . VAL 75 75 18024 1 . GLU 76 76 18024 1 . LEU 77 77 18024 1 . GLY 78 78 18024 1 . PRO 79 79 18024 1 . GLY 80 80 18024 1 . ALA 81 81 18024 1 . PHE 82 82 18024 1 . PHE 83 83 18024 1 . GLY 84 84 18024 1 . GLU 85 85 18024 1 . MET 86 86 18024 1 . ALA 87 87 18024 1 . LEU 88 88 18024 1 . ILE 89 89 18024 1 . SER 90 90 18024 1 . GLY 91 91 18024 1 . GLU 92 92 18024 1 . PRO 93 93 18024 1 . ARG 94 94 18024 1 . SER 95 95 18024 1 . ALA 96 96 18024 1 . THR 97 97 18024 1 . VAL 98 98 18024 1 . SER 99 99 18024 1 . ALA 100 100 18024 1 . ALA 101 101 18024 1 . THR 102 102 18024 1 . THR 103 103 18024 1 . VAL 104 104 18024 1 . SER 105 105 18024 1 . LEU 106 106 18024 1 . LEU 107 107 18024 1 . SER 108 108 18024 1 . LEU 109 109 18024 1 . HIS 110 110 18024 1 . SER 111 111 18024 1 . ALA 112 112 18024 1 . ASP 113 113 18024 1 . PHE 114 114 18024 1 . GLN 115 115 18024 1 . MET 116 116 18024 1 . LEU 117 117 18024 1 . CYS 118 118 18024 1 . SER 119 119 18024 1 . SER 120 120 18024 1 . SER 121 121 18024 1 . PRO 122 122 18024 1 . GLU 123 123 18024 1 . ILE 124 124 18024 1 . ALA 125 125 18024 1 . GLU 126 126 18024 1 . ILE 127 127 18024 1 . PHE 128 128 18024 1 . ARG 129 129 18024 1 . LYS 130 130 18024 1 . THR 131 131 18024 1 . ALA 132 132 18024 1 . LEU 133 133 18024 1 . GLU 134 134 18024 1 . ARG 135 135 18024 1 . ARG 136 136 18024 1 . GLY 137 137 18024 1 . ALA 138 138 18024 1 . ALA 139 139 18024 1 . ALA 140 140 18024 1 . SER 141 141 18024 1 . ALA 142 142 18024 1 stop_ save_ save_CMP _Entity.Sf_category entity _Entity.Sf_framecode CMP _Entity.Entry_ID 18024 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CMP _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CMP _Entity.Nonpolymer_comp_label $chem_comp_CMP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . CMP . 18024 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 18024 _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 $Cylic_Nucleotide_Binding_Domain . 381 organism . 'Mesorhizobium loti' 'Mesorhizobium loti' . . Bacteria . Mesorhizobium loti . . . . . . . . . . . . . 18024 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 18024 _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 $Cylic_Nucleotide_Binding_Domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-11a . . . 18024 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CMP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CMP _Chem_comp.Entry_ID 18024 _Chem_comp.ID CMP _Chem_comp.Provenance . _Chem_comp.Name ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CMP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CMP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'CYCLIC AMP; CAMP' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N5 O6 P' _Chem_comp.Formula_weight 329.206 _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 1RUN _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 26 15:38:59 2011 ; _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 IVOMOUWHDPKRLL-KQYNXXCUSA-N InChIKey InChI 1.03 18024 CMP ; InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 18024 CMP Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O SMILES_CANONICAL CACTVS 3.341 18024 CMP Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O SMILES CACTVS 3.341 18024 CMP O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O SMILES ACDLabs 10.04 18024 CMP c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 18024 CMP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18024 CMP 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 (1R,4R,6S,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18024 CMP '(2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide' 'SYSTEMATIC NAME' ACDLabs 10.04 18024 CMP 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 P . P . . P . . R 0 . . . . no no . . . . 23.331 . 65.840 . 7.282 . 0.035 0.457 -4.129 1 . 18024 CMP O1P . O1P . . O . . N 0 . . . . no no . . . . 24.410 . 65.875 . 8.285 . 1.127 1.448 -4.010 2 . 18024 CMP O2P . O2P . . O . . N 0 . . . . no no . . . . 22.096 . 66.642 . 7.482 . -0.773 0.723 -5.496 3 . 18024 CMP O5' . O5' . . O . . N 0 . . . . no no . . . . 24.063 . 66.219 . 5.913 . 0.664 -1.020 -4.167 4 . 18024 CMP C5' . C5' . . C . . N 0 . . . . no no . . . . 23.590 . 65.766 . 4.634 . 1.291 -1.282 -2.903 5 . 18024 CMP C4' . C4' . . C . . R 0 . . . . no no . . . . 22.867 . 64.454 . 4.776 . 0.229 -1.157 -1.826 6 . 18024 CMP O4' . O4' . . O . . N 0 . . . . no no . . . . 23.145 . 63.564 . 3.660 . 0.656 -1.453 -0.497 7 . 18024 CMP C3' . C3' . . C . . S 0 . . . . no no . . . . 23.378 . 63.641 . 5.941 . -0.193 0.332 -1.731 8 . 18024 CMP O3' . O3' . . O . . N 0 . . . . no no . . . . 22.893 . 64.317 . 7.078 . -0.970 0.624 -2.876 9 . 18024 CMP C2' . C2' . . C . . R 0 . . . . no no . . . . 22.798 . 62.275 . 5.618 . -0.954 0.340 -0.394 10 . 18024 CMP O2' . O2' . . O . . N 0 . . . . no no . . . . 21.396 . 62.250 . 5.837 . -2.353 0.144 -0.610 11 . 18024 CMP C1' . C1' . . C . . R 0 . . . . no no . . . . 23.073 . 62.218 . 4.113 . -0.331 -0.851 0.372 12 . 18024 CMP N9 . N9 . . N . . N 0 . . . . yes no . . . . 24.303 . 61.528 . 3.719 . 0.309 -0.374 1.600 13 . 18024 CMP C8 . C8 . . C . . N 0 . . . . yes no . . . . 25.623 . 61.948 . 3.754 . 1.602 0.035 1.728 14 . 18024 CMP N7 . N7 . . N . . N 0 . . . . yes no . . . . 26.473 . 61.067 . 3.259 . 1.836 0.393 2.958 15 . 18024 CMP C5 . C5 . . C . . N 0 . . . . yes no . . . . 25.660 . 59.993 . 2.899 . 0.708 0.241 3.693 16 . 18024 CMP C6 . C6 . . C . . N 0 . . . . yes no . . . . 25.939 . 58.758 . 2.334 . 0.372 0.452 5.041 17 . 18024 CMP N6 . N6 . . N . . N 0 . . . . no no . . . . 27.173 . 58.368 . 2.015 . 1.309 0.938 5.937 18 . 18024 CMP N1 . N1 . . N . . N 0 . . . . yes no . . . . 24.912 . 57.922 . 2.097 . -0.867 0.180 5.434 19 . 18024 CMP C2 . C2 . . C . . N 0 . . . . yes no . . . . 23.693 . 58.298 . 2.413 . -1.767 -0.282 4.587 20 . 18024 CMP N3 . N3 . . N . . N 0 . . . . yes no . . . . 23.282 . 59.438 . 2.960 . -1.496 -0.501 3.317 21 . 18024 CMP C4 . C4 . . C . . N 0 . . . . yes no . . . . 24.329 . 60.259 . 3.182 . -0.282 -0.258 2.833 22 . 18024 CMP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 21.400 . 66.619 . 6.835 . -0.136 0.638 -6.218 23 . 18024 CMP H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 22.959 . 66.534 . 4.128 . 2.083 -0.554 -2.726 24 . 18024 CMP H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 24.413 . 65.707 . 3.884 . 1.706 -2.290 -2.899 25 . 18024 CMP H4' . H4' . . H . . N 0 . . . . no no . . . . 21.796 . 64.749 . 4.871 . -0.632 -1.772 -2.084 26 . 18024 CMP H3' . H3' . . H . . N 0 . . . . no no . . . . 24.471 . 63.518 . 6.123 . 0.687 0.973 -1.690 27 . 18024 CMP H2' . H2' . . H . . N 0 . . . . no no . . . . 23.219 . 61.440 . 6.226 . -0.776 1.272 0.143 28 . 18024 CMP HO2' . HO2' . . H . . N 0 . . . . no no . . . . 21.033 . 61.395 . 5.635 . -2.775 0.159 0.259 29 . 18024 CMP H1' . H1' . . H . . N 0 . . . . no no . . . . 22.248 . 61.623 . 3.654 . -1.104 -1.580 0.616 30 . 18024 CMP H8 . H8 . . H . . N 0 . . . . no no . . . . 25.973 . 62.916 . 4.148 . 2.327 0.059 0.928 31 . 18024 CMP HN61 . HN61 . . H . . N 0 . . . . no no . . . . 27.378 . 57.459 . 1.599 . 1.063 1.083 6.864 32 . 18024 CMP HN62 . HN62 . . H . . N 0 . . . . no no . . . . 27.747 . 58.456 . 2.853 . 2.212 1.129 5.639 33 . 18024 CMP H2 . H2 . . H . . N 0 . . . . no no . . . . 22.908 . 57.556 . 2.188 . -2.763 -0.490 4.948 34 . 18024 CMP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P O1P no N 1 . 18024 CMP 2 . SING P O2P no N 2 . 18024 CMP 3 . SING P O5' no N 3 . 18024 CMP 4 . SING P O3' no N 4 . 18024 CMP 5 . SING O2P HOP2 no N 5 . 18024 CMP 6 . SING O5' C5' no N 6 . 18024 CMP 7 . SING C5' C4' no N 7 . 18024 CMP 8 . SING C5' H5'1 no N 8 . 18024 CMP 9 . SING C5' H5'2 no N 9 . 18024 CMP 10 . SING C4' O4' no N 10 . 18024 CMP 11 . SING C4' C3' no N 11 . 18024 CMP 12 . SING C4' H4' no N 12 . 18024 CMP 13 . SING O4' C1' no N 13 . 18024 CMP 14 . SING C3' O3' no N 14 . 18024 CMP 15 . SING C3' C2' no N 15 . 18024 CMP 16 . SING C3' H3' no N 16 . 18024 CMP 17 . SING C2' O2' no N 17 . 18024 CMP 18 . SING C2' C1' no N 18 . 18024 CMP 19 . SING C2' H2' no N 19 . 18024 CMP 20 . SING O2' HO2' no N 20 . 18024 CMP 21 . SING C1' N9 no N 21 . 18024 CMP 22 . SING C1' H1' no N 22 . 18024 CMP 23 . SING N9 C8 yes N 23 . 18024 CMP 24 . SING N9 C4 yes N 24 . 18024 CMP 25 . DOUB C8 N7 yes N 25 . 18024 CMP 26 . SING C8 H8 no N 26 . 18024 CMP 27 . SING N7 C5 yes N 27 . 18024 CMP 28 . SING C5 C6 yes N 28 . 18024 CMP 29 . DOUB C5 C4 yes N 29 . 18024 CMP 30 . SING C6 N6 no N 30 . 18024 CMP 31 . DOUB C6 N1 yes N 31 . 18024 CMP 32 . SING N6 HN61 no N 32 . 18024 CMP 33 . SING N6 HN62 no N 33 . 18024 CMP 34 . SING N1 C2 yes N 34 . 18024 CMP 35 . DOUB C2 N3 yes N 35 . 18024 CMP 36 . SING C2 H2 no N 36 . 18024 CMP 37 . SING N3 C4 yes N 37 . 18024 CMP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18024 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details . _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 'Cylic Nucleotide Binding Domain' '[U-100% 13C; U-100% 15N]' . . 1 $Cylic_Nucleotide_Binding_Domain . . 10 . . mg . . . . 18024 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18024 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18024 1 4 Tris 'natural abundance' . . . . . . 10 . . mM . . . . 18024 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 18024 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 18024 1 pH 8 . pH 18024 1 pressure 1 . atm 18024 1 temperature 263 . K 18024 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18024 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18024 1 'Cornilescu, Delaglio and Bax' . . 18024 1 Goddard . . 18024 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 18024 1 'data analysis' . 18024 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 18024 _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 700 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 18024 _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 . 700 . . . 18024 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 18024 _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 CC' no . . . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 18024 1 2 '3D NCOCX' no . . . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 18024 1 3 '2D NCACX' no . . . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 18024 1 4 '3D CCC' no . . . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 18024 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 18024 _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 adamantane 'methyl carbon' . . . . ppm 31.48 external indirect 1 . . . . . 18024 1 N 15 Ala-Gly-Gly nitrogen . . . . ppm 38.9 external indirect 1 . . . . . 18024 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 18024 _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 CC' . . . 18024 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 7 7 ARG CA C 13 57.595 0.164 3 1 . . . . . 220 R CA . 18024 1 2 . 1 . 1 7 7 ARG CB C 13 30.836 0.027 3 1 . . . . . 220 R CB . 18024 1 3 . 1 . 1 8 8 GLY C C 13 174.320 0.000 1 1 . . . . . 221 G CO . 18024 1 4 . 1 . 1 8 8 GLY CA C 13 45.302 0.135 7 1 . . . . . 221 G CA . 18024 1 5 . 1 . 1 8 8 GLY N N 15 108.764 0.131 3 1 . . . . . 221 G N . 18024 1 6 . 1 . 1 9 9 ASP C C 13 180.227 0.160 3 1 . . . . . 222 D CO . 18024 1 7 . 1 . 1 9 9 ASP CA C 13 55.395 0.215 2 1 . . . . . 222 D CA . 18024 1 8 . 1 . 1 9 9 ASP CB C 13 40.666 0.198 7 1 . . . . . 222 D CB . 18024 1 9 . 1 . 1 9 9 ASP N N 15 121.233 0.372 2 1 . . . . . 222 D N . 18024 1 10 . 1 . 1 10 10 PHE C C 13 176.300 0.000 1 1 . . . . . 223 F CO . 18024 1 11 . 1 . 1 10 10 PHE CA C 13 60.131 0.234 3 1 . . . . . 223 F CA . 18024 1 12 . 1 . 1 10 10 PHE CB C 13 39.753 0.227 4 1 . . . . . 223 F CB . 18024 1 13 . 1 . 1 10 10 PHE N N 15 118.832 0.000 1 1 . . . . . 223 F N . 18024 1 14 . 1 . 1 11 11 VAL N N 15 119.456 0.000 1 1 . . . . . 224 V N . 18024 1 15 . 1 . 1 12 12 ARG C C 13 177.900 0.000 2 1 . . . . . 225 R CO . 18024 1 16 . 1 . 1 12 12 ARG CA C 13 58.274 0.000 1 1 . . . . . 225 R CA . 18024 1 17 . 1 . 1 12 12 ARG CB C 13 29.458 0.000 1 1 . . . . . 225 R CB . 18024 1 18 . 1 . 1 13 13 ASN C C 13 175.700 0.000 2 1 . . . . . 226 N CO . 18024 1 19 . 1 . 1 13 13 ASN CA C 13 55.705 0.128 3 1 . . . . . 226 N CA . 18024 1 20 . 1 . 1 13 13 ASN CB C 13 37.704 0.052 3 1 . . . . . 226 N CB . 18024 1 21 . 1 . 1 13 13 ASN CG C 13 177.853 0.000 1 1 . . . . . 226 N CG . 18024 1 22 . 1 . 1 13 13 ASN N N 15 119.140 0.142 3 1 . . . . . 226 N N . 18024 1 23 . 1 . 1 14 14 TRP C C 13 178.100 0.000 2 1 . . . . . 227 W CO . 18024 1 24 . 1 . 1 14 14 TRP CA C 13 59.544 0.000 1 1 . . . . . 227 W CA . 18024 1 25 . 1 . 1 14 14 TRP CB C 13 29.458 0.000 1 1 . . . . . 227 W CB . 18024 1 26 . 1 . 1 14 14 TRP N N 15 118.918 0.202 2 1 . . . . . 227 W N . 18024 1 27 . 1 . 1 15 15 GLN N N 15 116.152 0.101 2 1 . . . . . 228 Q N . 18024 1 28 . 1 . 1 16 16 LEU CB C 13 42.615 0.039 3 1 . . . . . 229 L CB . 18024 1 29 . 1 . 1 16 16 LEU CD2 C 13 22.784 0.291 3 2 . . . . . 229 L CD2 . 18024 1 30 . 1 . 1 17 17 VAL C C 13 177.900 0.000 3 1 . . . . . 230 V CO . 18024 1 31 . 1 . 1 17 17 VAL CA C 13 65.253 0.000 1 1 . . . . . 230 V CA . 18024 1 32 . 1 . 1 17 17 VAL CB C 13 31.279 0.000 1 1 . . . . . 230 V CB . 18024 1 33 . 1 . 1 17 17 VAL CG2 C 13 22.465 0.000 1 2 . . . . . 230 V CG2 . 18024 1 34 . 1 . 1 17 17 VAL N N 15 116.110 0.142 2 1 . . . . . 230 V N . 18024 1 35 . 1 . 1 18 18 ALA C C 13 177.642 0.000 2 1 . . . . . 231 A CO . 18024 1 36 . 1 . 1 18 18 ALA CA C 13 54.000 0.000 1 1 . . . . . 231 A CA . 18024 1 37 . 1 . 1 18 18 ALA CB C 13 18.636 0.000 1 1 . . . . . 231 A CB . 18024 1 38 . 1 . 1 18 18 ALA N N 15 119.705 0.070 3 1 . . . . . 231 A N . 18024 1 39 . 1 . 1 19 19 ALA C C 13 176.500 0.000 1 1 . . . . . 232 A CO . 18024 1 40 . 1 . 1 19 19 ALA CA C 13 51.757 0.080 2 1 . . . . . 232 A CA . 18024 1 41 . 1 . 1 19 19 ALA N N 15 117.244 0.115 3 1 . . . . . 232 A N . 18024 1 42 . 1 . 1 20 20 VAL N N 15 120.271 0.000 1 1 . . . . . 233 V N . 18024 1 43 . 1 . 1 21 21 PRO C C 13 177.700 0.000 4 1 . . . . . 234 P CO . 18024 1 44 . 1 . 1 21 21 PRO CA C 13 65.909 0.116 4 1 . . . . . 234 P CA . 18024 1 45 . 1 . 1 21 21 PRO CB C 13 32.595 0.077 3 1 . . . . . 234 P CB . 18024 1 46 . 1 . 1 21 21 PRO CG C 13 27.012 0.000 1 1 . . . . . 234 P CG . 18024 1 47 . 1 . 1 21 21 PRO CD C 13 52.954 0.000 1 1 . . . . . 234 P CD . 18024 1 48 . 1 . 1 22 22 LEU CA C 13 58.266 0.098 3 1 . . . . . 235 L CA . 18024 1 49 . 1 . 1 22 22 LEU CB C 13 42.957 0.161 4 1 . . . . . 235 L CB . 18024 1 50 . 1 . 1 22 22 LEU N N 15 119.430 0.121 4 1 . . . . . 235 L N . 18024 1 51 . 1 . 1 23 23 PHE CA C 13 57.320 0.092 2 1 . . . . . 236 F CA . 18024 1 52 . 1 . 1 23 23 PHE CB C 13 37.189 0.290 6 1 . . . . . 236 F CB . 18024 1 53 . 1 . 1 23 23 PHE N N 15 110.688 0.128 3 1 . . . . . 236 F N . 18024 1 54 . 1 . 1 24 24 GLN C C 13 176.934 0.000 1 1 . . . . . 237 Q CO . 18024 1 55 . 1 . 1 24 24 GLN CA C 13 57.703 0.000 1 1 . . . . . 237 Q CA . 18024 1 56 . 1 . 1 24 24 GLN CG C 13 34.056 0.102 3 1 . . . . . 237 Q CG . 18024 1 57 . 1 . 1 25 25 LYS C C 13 176.800 0.000 2 1 . . . . . 238 K CO . 18024 1 58 . 1 . 1 25 25 LYS CA C 13 55.900 0.000 1 1 . . . . . 238 K CA . 18024 1 59 . 1 . 1 25 25 LYS CB C 13 33.046 0.000 1 1 . . . . . 238 K CB . 18024 1 60 . 1 . 1 25 25 LYS CG C 13 25.394 0.000 1 1 . . . . . 238 K CG . 18024 1 61 . 1 . 1 25 25 LYS N N 15 114.585 0.105 2 1 . . . . . 238 K N . 18024 1 62 . 1 . 1 26 26 LEU C C 13 176.875 0.000 1 1 . . . . . 239 L CO . 18024 1 63 . 1 . 1 26 26 LEU CA C 13 54.300 0.000 1 1 . . . . . 239 L CA . 18024 1 64 . 1 . 1 26 26 LEU N N 15 119.389 0.067 3 1 . . . . . 239 L N . 18024 1 65 . 1 . 1 27 27 GLY CA C 13 44.690 0.034 3 1 . . . . . 240 G CA . 18024 1 66 . 1 . 1 27 27 GLY N N 15 108.906 0.016 2 1 . . . . . 240 G N . 18024 1 67 . 1 . 1 28 28 PRO C C 13 178.358 0.050 3 1 . . . . . 241 P CO . 18024 1 68 . 1 . 1 28 28 PRO CA C 13 66.814 0.263 7 1 . . . . . 241 P CA . 18024 1 69 . 1 . 1 28 28 PRO CB C 13 31.127 0.000 1 1 . . . . . 241 P CB . 18024 1 70 . 1 . 1 28 28 PRO CD C 13 49.968 0.159 6 1 . . . . . 241 P CD . 18024 1 71 . 1 . 1 28 28 PRO N N 15 134.814 0.115 4 1 . . . . . 241 P N . 18024 1 72 . 1 . 1 29 29 ALA C C 13 180.099 0.000 1 1 . . . . . 242 A CO . 18024 1 73 . 1 . 1 29 29 ALA N N 15 118.761 0.025 2 1 . . . . . 242 A N . 18024 1 74 . 1 . 1 30 30 VAL C C 13 178.000 0.000 2 1 . . . . . 243 V CO . 18024 1 75 . 1 . 1 30 30 VAL CA C 13 65.338 0.000 1 1 . . . . . 243 V CA . 18024 1 76 . 1 . 1 30 30 VAL CB C 13 32.298 0.000 1 1 . . . . . 243 V CB . 18024 1 77 . 1 . 1 31 31 LEU C C 13 178.200 0.000 3 1 . . . . . 244 L CO . 18024 1 78 . 1 . 1 31 31 LEU CB C 13 41.853 0.000 1 1 . . . . . 244 L CB . 18024 1 79 . 1 . 1 31 31 LEU CG C 13 27.194 0.000 1 1 . . . . . 244 L CG . 18024 1 80 . 1 . 1 31 31 LEU N N 15 120.943 0.288 2 1 . . . . . 244 L N . 18024 1 81 . 1 . 1 32 32 VAL C C 13 177.000 0.000 2 1 . . . . . 245 V CO . 18024 1 82 . 1 . 1 32 32 VAL CA C 13 67.114 0.338 2 1 . . . . . 245 V CA . 18024 1 83 . 1 . 1 32 32 VAL CB C 13 31.492 0.000 1 1 . . . . . 245 V CB . 18024 1 84 . 1 . 1 32 32 VAL N N 15 114.627 0.163 3 1 . . . . . 245 V N . 18024 1 85 . 1 . 1 33 33 GLU C C 13 173.444 0.139 4 1 . . . . . 246 E CO . 18024 1 86 . 1 . 1 33 33 GLU CA C 13 58.731 0.306 3 1 . . . . . 246 E CA . 18024 1 87 . 1 . 1 33 33 GLU CB C 13 29.284 0.025 3 1 . . . . . 246 E CB . 18024 1 88 . 1 . 1 33 33 GLU CG C 13 35.761 0.052 2 1 . . . . . 246 E CG . 18024 1 89 . 1 . 1 33 33 GLU CD C 13 184.058 0.049 2 1 . . . . . 246 E CD . 18024 1 90 . 1 . 1 33 33 GLU N N 15 117.105 0.192 2 1 . . . . . 246 E N . 18024 1 91 . 1 . 1 34 34 ILE C C 13 178.000 0.000 1 1 . . . . . 247 I CO . 18024 1 92 . 1 . 1 34 34 ILE CA C 13 61.920 0.219 8 1 . . . . . 247 I CA . 18024 1 93 . 1 . 1 34 34 ILE CB C 13 35.919 0.277 9 1 . . . . . 247 I CB . 18024 1 94 . 1 . 1 34 34 ILE CG1 C 13 27.843 0.156 6 1 . . . . . 247 I CG1 . 18024 1 95 . 1 . 1 34 34 ILE CG2 C 13 17.722 0.174 7 1 . . . . . 247 I CG2 . 18024 1 96 . 1 . 1 34 34 ILE CD1 C 13 11.702 0.126 5 1 . . . . . 247 I CD . 18024 1 97 . 1 . 1 34 34 ILE N N 15 120.463 0.096 2 1 . . . . . 247 I N . 18024 1 98 . 1 . 1 35 35 VAL CA C 13 67.500 0.148 11 1 . . . . . 248 V CA . 18024 1 99 . 1 . 1 35 35 VAL CB C 13 31.172 0.017 2 1 . . . . . 248 V CB . 18024 1 100 . 1 . 1 35 35 VAL CG1 C 13 24.054 0.005 2 2 . . . . . 248 V CG1 . 18024 1 101 . 1 . 1 35 35 VAL CG2 C 13 21.822 0.000 1 2 . . . . . 248 V CG2 . 18024 1 102 . 1 . 1 35 35 VAL N N 15 120.699 0.104 4 1 . . . . . 248 V N . 18024 1 103 . 1 . 1 36 36 ARG C C 13 176.700 0.000 2 1 . . . . . 249 R CO . 18024 1 104 . 1 . 1 36 36 ARG CA C 13 58.642 0.000 1 1 . . . . . 249 R CA . 18024 1 105 . 1 . 1 36 36 ARG CB C 13 30.666 0.154 2 1 . . . . . 249 R CB . 18024 1 106 . 1 . 1 36 36 ARG CD C 13 43.770 0.000 1 1 . . . . . 249 R CD . 18024 1 107 . 1 . 1 36 36 ARG N N 15 115.652 0.093 2 1 . . . . . 249 R N . 18024 1 108 . 1 . 1 37 37 ALA C C 13 178.900 0.000 2 1 . . . . . 250 A CO . 18024 1 109 . 1 . 1 37 37 ALA CA C 13 52.962 0.000 1 1 . . . . . 250 A CA . 18024 1 110 . 1 . 1 37 37 ALA CB C 13 19.768 0.000 1 1 . . . . . 250 A CB . 18024 1 111 . 1 . 1 37 37 ALA N N 15 120.271 0.048 2 1 . . . . . 250 A N . 18024 1 112 . 1 . 1 38 38 LEU C C 13 177.600 0.000 1 1 . . . . . 251 L CO . 18024 1 113 . 1 . 1 38 38 LEU CA C 13 55.697 0.058 4 1 . . . . . 251 L CA . 18024 1 114 . 1 . 1 38 38 LEU CB C 13 43.922 0.208 3 1 . . . . . 251 L CB . 18024 1 115 . 1 . 1 38 38 LEU CD2 C 13 27.878 0.000 1 2 . . . . . 251 L CD2 . 18024 1 116 . 1 . 1 38 38 LEU N N 15 119.839 0.144 2 1 . . . . . 251 L N . 18024 1 117 . 1 . 1 39 39 ARG C C 13 175.109 0.000 1 1 . . . . . 252 R CO . 18024 1 118 . 1 . 1 39 39 ARG CA C 13 54.300 0.000 1 1 . . . . . 252 R CA . 18024 1 119 . 1 . 1 39 39 ARG N N 15 119.076 0.140 2 1 . . . . . 252 R N . 18024 1 120 . 1 . 1 40 40 ALA C C 13 177.400 0.000 2 1 . . . . . 253 A CO . 18024 1 121 . 1 . 1 40 40 ALA CA C 13 51.396 0.161 6 1 . . . . . 253 A CA . 18024 1 122 . 1 . 1 40 40 ALA CB C 13 19.979 0.000 1 1 . . . . . 253 A CB . 18024 1 123 . 1 . 1 40 40 ALA N N 15 128.014 0.203 3 1 . . . . . 253 A N . 18024 1 124 . 1 . 1 41 41 ARG C C 13 174.600 0.000 2 1 . . . . . 254 R CO . 18024 1 125 . 1 . 1 41 41 ARG CA C 13 55.547 0.161 5 1 . . . . . 254 R CA . 18024 1 126 . 1 . 1 41 41 ARG CB C 13 34.653 0.295 5 1 . . . . . 254 R CB . 18024 1 127 . 1 . 1 41 41 ARG CG C 13 26.344 0.000 1 1 . . . . . 254 R CG . 18024 1 128 . 1 . 1 41 41 ARG CD C 13 43.628 0.000 1 1 . . . . . 254 R CD . 18024 1 129 . 1 . 1 41 41 ARG N N 15 120.696 0.167 3 1 . . . . . 254 R N . 18024 1 130 . 1 . 1 42 42 THR C C 13 173.959 0.199 3 1 . . . . . 255 T CO . 18024 1 131 . 1 . 1 42 42 THR CA C 13 61.873 0.148 3 1 . . . . . 255 T CA . 18024 1 132 . 1 . 1 42 42 THR CB C 13 70.510 0.279 10 1 . . . . . 255 T CB . 18024 1 133 . 1 . 1 42 42 THR CG2 C 13 22.164 0.000 1 1 . . . . . 255 T CG2 . 18024 1 134 . 1 . 1 42 42 THR N N 15 121.758 0.192 2 1 . . . . . 255 T N . 18024 1 135 . 1 . 1 43 43 VAL CA C 13 58.261 0.184 4 1 . . . . . 256 V CA . 18024 1 136 . 1 . 1 43 43 VAL CB C 13 34.155 0.138 3 1 . . . . . 256 V CB . 18024 1 137 . 1 . 1 43 43 VAL CG2 C 13 20.695 0.000 1 2 . . . . . 256 V CG2 . 18024 1 138 . 1 . 1 43 43 VAL N N 15 127.513 0.207 8 1 . . . . . 256 V N . 18024 1 139 . 1 . 1 44 44 PRO C C 13 175.000 0.000 3 1 . . . . . 257 P CO . 18024 1 140 . 1 . 1 44 44 PRO CA C 13 62.115 0.000 1 1 . . . . . 257 P CA . 18024 1 141 . 1 . 1 44 44 PRO CB C 13 33.180 0.000 1 1 . . . . . 257 P CB . 18024 1 142 . 1 . 1 44 44 PRO CG C 13 27.424 0.000 1 1 . . . . . 257 P CG . 18024 1 143 . 1 . 1 45 45 ALA C C 13 178.900 0.000 2 1 . . . . . 258 A CO . 18024 1 144 . 1 . 1 45 45 ALA CA C 13 53.641 0.000 1 1 . . . . . 258 A CA . 18024 1 145 . 1 . 1 45 45 ALA CB C 13 18.871 0.000 1 1 . . . . . 258 A CB . 18024 1 146 . 1 . 1 45 45 ALA N N 15 120.415 0.136 3 1 . . . . . 258 A N . 18024 1 147 . 1 . 1 46 46 GLY C C 13 174.300 0.000 1 1 . . . . . 259 G CO . 18024 1 148 . 1 . 1 46 46 GLY CA C 13 44.868 0.044 3 1 . . . . . 259 G CA . 18024 1 149 . 1 . 1 46 46 GLY N N 15 110.757 0.137 6 1 . . . . . 259 G N . 18024 1 150 . 1 . 1 47 47 ALA C C 13 177.300 0.000 2 1 . . . . . 260 A CO . 18024 1 151 . 1 . 1 47 47 ALA CA C 13 52.356 0.050 3 1 . . . . . 260 A CA . 18024 1 152 . 1 . 1 47 47 ALA CB C 13 19.693 0.121 3 1 . . . . . 260 A CB . 18024 1 153 . 1 . 1 47 47 ALA N N 15 123.250 0.162 3 1 . . . . . 260 A N . 18024 1 154 . 1 . 1 48 48 VAL C C 13 176.300 0.000 3 1 . . . . . 261 V CO . 18024 1 155 . 1 . 1 48 48 VAL CA C 13 63.688 0.000 1 1 . . . . . 261 V CA . 18024 1 156 . 1 . 1 48 48 VAL CB C 13 32.451 0.000 1 1 . . . . . 261 V CB . 18024 1 157 . 1 . 1 48 48 VAL CG1 C 13 22.730 0.000 1 2 . . . . . 261 V CG1 . 18024 1 158 . 1 . 1 48 48 VAL N N 15 121.614 0.000 2 1 . . . . . 261 V N . 18024 1 159 . 1 . 1 49 49 ILE C C 13 176.500 0.000 3 1 . . . . . 262 I CO . 18024 1 160 . 1 . 1 49 49 ILE CA C 13 63.370 0.214 4 1 . . . . . 262 I CA . 18024 1 161 . 1 . 1 49 49 ILE CB C 13 40.112 0.109 4 1 . . . . . 262 I CB . 18024 1 162 . 1 . 1 49 49 ILE CG1 C 13 29.063 0.045 2 1 . . . . . 262 I CG1 . 18024 1 163 . 1 . 1 49 49 ILE CG2 C 13 17.814 0.029 3 1 . . . . . 262 I CG2 . 18024 1 164 . 1 . 1 49 49 ILE CD1 C 13 15.963 0.172 3 1 . . . . . 262 I CD . 18024 1 165 . 1 . 1 49 49 ILE N N 15 129.098 0.056 7 1 . . . . . 262 I N . 18024 1 166 . 1 . 1 50 50 CYS C C 13 171.110 0.096 7 1 . . . . . 263 C CO . 18024 1 167 . 1 . 1 50 50 CYS CA C 13 55.918 0.121 3 1 . . . . . 263 C CA . 18024 1 168 . 1 . 1 50 50 CYS CB C 13 31.955 0.144 5 1 . . . . . 263 C CB . 18024 1 169 . 1 . 1 50 50 CYS N N 15 112.290 0.335 5 1 . . . . . 263 C N . 18024 1 170 . 1 . 1 51 51 ARG C C 13 174.112 0.000 1 1 . . . . . 264 R CO . 18024 1 171 . 1 . 1 51 51 ARG CA C 13 54.480 0.063 4 1 . . . . . 264 R CA . 18024 1 172 . 1 . 1 51 51 ARG CB C 13 33.354 0.139 7 1 . . . . . 264 R CB . 18024 1 173 . 1 . 1 51 51 ARG N N 15 123.987 0.277 8 1 . . . . . 264 R N . 18024 1 174 . 1 . 1 52 52 ILE C C 13 174.342 0.157 8 1 . . . . . 265 I CO . 18024 1 175 . 1 . 1 52 52 ILE CA C 13 62.500 0.141 13 1 . . . . . 265 I CA . 18024 1 176 . 1 . 1 52 52 ILE CB C 13 38.412 0.206 14 1 . . . . . 265 I CB . 18024 1 177 . 1 . 1 52 52 ILE CG1 C 13 29.020 0.304 4 1 . . . . . 265 I CG1 . 18024 1 178 . 1 . 1 52 52 ILE CG2 C 13 15.631 0.190 10 1 . . . . . 265 I CG2 . 18024 1 179 . 1 . 1 52 52 ILE CD1 C 13 14.457 0.090 5 1 . . . . . 265 I CD . 18024 1 180 . 1 . 1 52 52 ILE N N 15 123.912 0.184 9 1 . . . . . 265 I N . 18024 1 181 . 1 . 1 53 53 GLY C C 13 173.704 0.000 1 1 . . . . . 266 G CO . 18024 1 182 . 1 . 1 53 53 GLY CA C 13 45.460 0.181 5 1 . . . . . 266 G CA . 18024 1 183 . 1 . 1 53 53 GLY N N 15 111.061 0.078 3 1 . . . . . 266 G N . 18024 1 184 . 1 . 1 54 54 GLU CG C 13 36.618 0.055 2 1 . . . . . 267 E CG . 18024 1 185 . 1 . 1 55 55 PRO C C 13 177.500 0.000 3 1 . . . . . 268 P CO . 18024 1 186 . 1 . 1 55 55 PRO CA C 13 63.036 0.000 1 1 . . . . . 268 P CA . 18024 1 187 . 1 . 1 55 55 PRO CB C 13 32.213 0.046 2 1 . . . . . 268 P CB . 18024 1 188 . 1 . 1 55 55 PRO CD C 13 50.564 0.000 1 1 . . . . . 268 P CD . 18024 1 189 . 1 . 1 56 56 GLY C C 13 171.800 0.000 1 1 . . . . . 269 G CO . 18024 1 190 . 1 . 1 56 56 GLY CA C 13 44.806 0.137 2 1 . . . . . 269 G CA . 18024 1 191 . 1 . 1 56 56 GLY N N 15 108.589 0.105 4 1 . . . . . 269 G N . 18024 1 192 . 1 . 1 57 57 ASP C C 13 174.801 0.001 2 1 . . . . . 270 D CO . 18024 1 193 . 1 . 1 57 57 ASP CA C 13 53.051 0.091 4 1 . . . . . 270 D CA . 18024 1 194 . 1 . 1 57 57 ASP CB C 13 41.735 0.216 5 1 . . . . . 270 D CB . 18024 1 195 . 1 . 1 57 57 ASP CG C 13 180.702 0.017 2 1 . . . . . 270 D CG . 18024 1 196 . 1 . 1 57 57 ASP N N 15 121.763 0.000 1 1 . . . . . 270 D N . 18024 1 197 . 1 . 1 58 58 ARG C C 13 173.536 0.114 2 1 . . . . . 271 R CO . 18024 1 198 . 1 . 1 58 58 ARG CA C 13 53.989 0.011 2 1 . . . . . 271 R CA . 18024 1 199 . 1 . 1 58 58 ARG CB C 13 32.334 0.109 2 1 . . . . . 271 R CB . 18024 1 200 . 1 . 1 58 58 ARG CG C 13 23.741 0.019 4 1 . . . . . 271 R CG . 18024 1 201 . 1 . 1 58 58 ARG N N 15 113.422 0.105 2 1 . . . . . 271 R N . 18024 1 202 . 1 . 1 59 59 MET C C 13 172.352 0.248 3 1 . . . . . 272 M CO . 18024 1 203 . 1 . 1 59 59 MET CA C 13 54.053 0.000 1 1 . . . . . 272 M CA . 18024 1 204 . 1 . 1 59 59 MET CE C 13 17.734 0.000 1 1 . . . . . 272 M CE . 18024 1 205 . 1 . 1 59 59 MET N N 15 117.460 0.000 1 1 . . . . . 272 M N . 18024 1 206 . 1 . 1 60 60 PHE C C 13 173.800 0.000 1 1 . . . . . 273 F CO . 18024 1 207 . 1 . 1 60 60 PHE CA C 13 56.528 0.055 2 1 . . . . . 273 F CA . 18024 1 208 . 1 . 1 60 60 PHE CB C 13 44.147 0.128 2 1 . . . . . 273 F CB . 18024 1 209 . 1 . 1 60 60 PHE N N 15 113.179 0.013 3 1 . . . . . 273 F N . 18024 1 210 . 1 . 1 61 61 PHE C C 13 175.700 0.000 1 1 . . . . . 274 F CO . 18024 1 211 . 1 . 1 61 61 PHE CA C 13 56.551 0.000 1 1 . . . . . 274 F CA . 18024 1 212 . 1 . 1 61 61 PHE CB C 13 41.339 0.000 1 1 . . . . . 274 F CB . 18024 1 213 . 1 . 1 61 61 PHE N N 15 116.529 0.000 1 1 . . . . . 274 F N . 18024 1 214 . 1 . 1 62 62 VAL C C 13 175.700 0.000 3 1 . . . . . 275 V CO . 18024 1 215 . 1 . 1 62 62 VAL CA C 13 63.747 0.042 3 1 . . . . . 275 V CA . 18024 1 216 . 1 . 1 62 62 VAL CB C 13 31.668 0.229 3 1 . . . . . 275 V CB . 18024 1 217 . 1 . 1 62 62 VAL CG1 C 13 21.975 0.000 1 2 . . . . . 275 V CG1 . 18024 1 218 . 1 . 1 62 62 VAL N N 15 123.579 0.323 9 1 . . . . . 275 V N . 18024 1 219 . 1 . 1 63 63 VAL CA C 13 64.567 0.021 3 1 . . . . . 276 V CA . 18024 1 220 . 1 . 1 63 63 VAL CB C 13 34.036 0.000 2 1 . . . . . 276 V CB . 18024 1 221 . 1 . 1 63 63 VAL N N 15 127.965 0.249 5 1 . . . . . 276 V N . 18024 1 222 . 1 . 1 64 64 GLU C C 13 174.400 0.000 3 1 . . . . . 277 E CO . 18024 1 223 . 1 . 1 64 64 GLU CA C 13 56.219 0.281 3 1 . . . . . 277 E CA . 18024 1 224 . 1 . 1 64 64 GLU CB C 13 34.046 0.124 9 1 . . . . . 277 E CB . 18024 1 225 . 1 . 1 64 64 GLU CG C 13 31.618 0.088 2 1 . . . . . 277 E CG . 18024 1 226 . 1 . 1 64 64 GLU CD C 13 175.647 0.000 1 1 . . . . . 277 E CD . 18024 1 227 . 1 . 1 64 64 GLU N N 15 116.547 0.000 2 1 . . . . . 277 E N . 18024 1 228 . 1 . 1 65 65 GLY C C 13 170.412 0.212 7 1 . . . . . 278 G CO . 18024 1 229 . 1 . 1 65 65 GLY CA C 13 44.289 0.150 3 1 . . . . . 278 G CA . 18024 1 230 . 1 . 1 65 65 GLY N N 15 112.069 0.046 4 1 . . . . . 278 G N . 18024 1 231 . 1 . 1 66 66 SER C C 13 174.641 0.000 1 1 . . . . . 279 S CO . 18024 1 232 . 1 . 1 66 66 SER CA C 13 56.481 0.169 5 1 . . . . . 279 S CA . 18024 1 233 . 1 . 1 66 66 SER CB C 13 66.574 0.202 6 1 . . . . . 279 S CB . 18024 1 234 . 1 . 1 66 66 SER N N 15 104.991 0.333 9 1 . . . . . 279 S N . 18024 1 235 . 1 . 1 67 67 VAL C C 13 173.800 0.142 3 1 . . . . . 280 V CO . 18024 1 236 . 1 . 1 67 67 VAL CA C 13 58.648 0.292 5 1 . . . . . 280 V CA . 18024 1 237 . 1 . 1 67 67 VAL CB C 13 34.145 0.105 6 1 . . . . . 280 V CB . 18024 1 238 . 1 . 1 67 67 VAL CG1 C 13 22.764 0.072 2 2 . . . . . 280 V CG1 . 18024 1 239 . 1 . 1 67 67 VAL CG2 C 13 19.253 0.051 7 2 . . . . . 280 V CG2 . 18024 1 240 . 1 . 1 67 67 VAL N N 15 112.959 0.231 3 1 . . . . . 280 V N . 18024 1 241 . 1 . 1 68 68 SER C C 13 173.527 0.114 4 1 . . . . . 281 S CO . 18024 1 242 . 1 . 1 68 68 SER CA C 13 56.403 0.128 2 1 . . . . . 281 S CA . 18024 1 243 . 1 . 1 68 68 SER CB C 13 64.142 0.063 2 1 . . . . . 281 S CB . 18024 1 244 . 1 . 1 68 68 SER N N 15 114.947 0.095 2 1 . . . . . 281 S N . 18024 1 245 . 1 . 1 69 69 VAL C C 13 176.508 0.272 6 1 . . . . . 282 V CO . 18024 1 246 . 1 . 1 69 69 VAL CA C 13 61.210 0.182 6 1 . . . . . 282 V CA . 18024 1 247 . 1 . 1 69 69 VAL CB C 13 32.080 0.127 6 1 . . . . . 282 V CB . 18024 1 248 . 1 . 1 69 69 VAL CG1 C 13 19.539 0.065 7 2 . . . . . 282 V CG1 . 18024 1 249 . 1 . 1 69 69 VAL CG2 C 13 19.097 0.000 1 2 . . . . . 282 V CG2 . 18024 1 250 . 1 . 1 69 69 VAL N N 15 128.874 0.277 12 1 . . . . . 282 V N . 18024 1 251 . 1 . 1 70 70 ALA C C 13 179.747 0.186 5 1 . . . . . 283 A CO . 18024 1 252 . 1 . 1 70 70 ALA CA C 13 52.086 0.117 8 1 . . . . . 283 A CA . 18024 1 253 . 1 . 1 70 70 ALA CB C 13 16.983 0.049 7 1 . . . . . 283 A CB . 18024 1 254 . 1 . 1 70 70 ALA N N 15 131.443 0.223 12 1 . . . . . 283 A N . 18024 1 255 . 1 . 1 71 71 THR CA C 13 61.436 0.094 6 1 . . . . . 284 T CA . 18024 1 256 . 1 . 1 71 71 THR CB C 13 66.267 0.127 7 1 . . . . . 284 T CB . 18024 1 257 . 1 . 1 71 71 THR CG2 C 13 23.894 0.051 4 1 . . . . . 284 T CG2 . 18024 1 258 . 1 . 1 71 71 THR N N 15 114.433 0.456 9 1 . . . . . 284 T N . 18024 1 259 . 1 . 1 72 72 PRO C C 13 177.732 0.000 4 1 . . . . . 285 P CO . 18024 1 260 . 1 . 1 72 72 PRO CA C 13 66.330 0.276 8 1 . . . . . 285 P CA . 18024 1 261 . 1 . 1 72 72 PRO CB C 13 32.029 0.000 1 1 . . . . . 285 P CB . 18024 1 262 . 1 . 1 72 72 PRO CG C 13 27.155 0.000 1 1 . . . . . 285 P CG . 18024 1 263 . 1 . 1 72 72 PRO CD C 13 51.083 0.350 6 1 . . . . . 285 P CD . 18024 1 264 . 1 . 1 73 73 ASN CA C 13 50.275 0.065 8 1 . . . . . 286 N CA . 18024 1 265 . 1 . 1 73 73 ASN CB C 13 38.889 0.105 9 1 . . . . . 286 N CB . 18024 1 266 . 1 . 1 73 73 ASN N N 15 113.370 0.204 10 1 . . . . . 286 N N . 18024 1 267 . 1 . 1 74 74 PRO C C 13 176.200 0.000 3 1 . . . . . 287 P CO . 18024 1 268 . 1 . 1 74 74 PRO CA C 13 64.345 0.160 6 1 . . . . . 287 P CA . 18024 1 269 . 1 . 1 74 74 PRO CB C 13 33.045 0.018 2 1 . . . . . 287 P CB . 18024 1 270 . 1 . 1 74 74 PRO CG C 13 27.596 0.000 1 1 . . . . . 287 P CG . 18024 1 271 . 1 . 1 74 74 PRO CD C 13 51.711 0.178 10 1 . . . . . 287 P CD . 18024 1 272 . 1 . 1 74 74 PRO N N 15 138.216 0.000 2 1 . . . . . 287 P N . 18024 1 273 . 1 . 1 75 75 VAL C C 13 173.900 0.000 4 1 . . . . . 288 V CO . 18024 1 274 . 1 . 1 75 75 VAL CA C 13 60.677 0.033 3 1 . . . . . 288 V CA . 18024 1 275 . 1 . 1 75 75 VAL CB C 13 36.445 0.163 4 1 . . . . . 288 V CB . 18024 1 276 . 1 . 1 75 75 VAL CG1 C 13 22.359 0.000 1 2 . . . . . 288 V CG1 . 18024 1 277 . 1 . 1 75 75 VAL CG2 C 13 22.320 0.000 1 2 . . . . . 288 V CG2 . 18024 1 278 . 1 . 1 75 75 VAL N N 15 119.615 0.239 3 1 . . . . . 288 V N . 18024 1 279 . 1 . 1 76 76 GLU C C 13 175.977 0.023 2 1 . . . . . 289 E CO . 18024 1 280 . 1 . 1 76 76 GLU CA C 13 54.447 0.073 3 1 . . . . . 289 E CA . 18024 1 281 . 1 . 1 76 76 GLU CB C 13 32.056 0.048 5 1 . . . . . 289 E CB . 18024 1 282 . 1 . 1 76 76 GLU CG C 13 37.049 0.024 2 1 . . . . . 289 E CG . 18024 1 283 . 1 . 1 76 76 GLU N N 15 126.158 0.213 10 1 . . . . . 289 E N . 18024 1 284 . 1 . 1 77 77 LEU C C 13 175.601 0.237 2 1 . . . . . 290 L CO . 18024 1 285 . 1 . 1 77 77 LEU CA C 13 53.505 0.095 2 1 . . . . . 290 L CA . 18024 1 286 . 1 . 1 77 77 LEU CB C 13 43.249 0.331 2 1 . . . . . 290 L CB . 18024 1 287 . 1 . 1 77 77 LEU CD1 C 13 26.207 0.000 2 2 . . . . . 290 L CD1 . 18024 1 288 . 1 . 1 77 77 LEU CD2 C 13 26.495 0.195 2 2 . . . . . 290 L CD2 . 18024 1 289 . 1 . 1 77 77 LEU N N 15 124.512 0.139 4 1 . . . . . 290 L N . 18024 1 290 . 1 . 1 78 78 GLY CA C 13 43.248 0.000 2 1 . . . . . 291 G CA . 18024 1 291 . 1 . 1 78 78 GLY N N 15 110.397 0.166 9 1 . . . . . 291 G N . 18024 1 292 . 1 . 1 79 79 PRO C C 13 178.100 0.000 3 1 . . . . . 292 P CO . 18024 1 293 . 1 . 1 79 79 PRO CA C 13 63.926 0.085 5 1 . . . . . 292 P CA . 18024 1 294 . 1 . 1 79 79 PRO CB C 13 31.875 0.000 1 1 . . . . . 292 P CB . 18024 1 295 . 1 . 1 79 79 PRO CG C 13 49.999 0.000 1 1 . . . . . 292 P CG . 18024 1 296 . 1 . 1 79 79 PRO CD C 13 50.281 0.023 2 1 . . . . . 292 P CD . 18024 1 297 . 1 . 1 79 79 PRO N N 15 137.792 0.000 2 1 . . . . . 292 P N . 18024 1 298 . 1 . 1 80 80 GLY C C 13 173.437 0.000 1 1 . . . . . 293 G CO . 18024 1 299 . 1 . 1 80 80 GLY CA C 13 45.789 0.147 9 1 . . . . . 293 G CA . 18024 1 300 . 1 . 1 80 80 GLY N N 15 113.598 0.172 5 1 . . . . . 293 G N . 18024 1 301 . 1 . 1 81 81 ALA C C 13 175.900 0.000 2 1 . . . . . 294 A CO . 18024 1 302 . 1 . 1 81 81 ALA CA C 13 51.515 0.076 12 1 . . . . . 294 A CA . 18024 1 303 . 1 . 1 81 81 ALA CB C 13 22.860 0.324 7 1 . . . . . 294 A CB . 18024 1 304 . 1 . 1 81 81 ALA N N 15 121.917 0.199 4 1 . . . . . 294 A N . 18024 1 305 . 1 . 1 82 82 PHE C C 13 174.150 0.000 2 1 . . . . . 295 F CO . 18024 1 306 . 1 . 1 82 82 PHE CA C 13 54.159 0.030 5 1 . . . . . 295 F CA . 18024 1 307 . 1 . 1 82 82 PHE CB C 13 43.883 0.263 8 1 . . . . . 295 F CB . 18024 1 308 . 1 . 1 82 82 PHE N N 15 112.266 0.269 8 1 . . . . . 295 F N . 18024 1 309 . 1 . 1 83 83 PHE C C 13 174.467 0.023 3 1 . . . . . 296 F CO . 18024 1 310 . 1 . 1 83 83 PHE CA C 13 56.220 0.167 3 1 . . . . . 296 F CA . 18024 1 311 . 1 . 1 83 83 PHE CB C 13 41.306 0.191 7 1 . . . . . 296 F CB . 18024 1 312 . 1 . 1 83 83 PHE N N 15 111.621 0.211 3 1 . . . . . 296 F N . 18024 1 313 . 1 . 1 84 84 GLY C C 13 172.153 0.000 1 1 . . . . . 297 G CO . 18024 1 314 . 1 . 1 84 84 GLY CA C 13 44.810 0.228 7 1 . . . . . 297 G CA . 18024 1 315 . 1 . 1 84 84 GLY N N 15 107.063 0.252 7 1 . . . . . 297 G N . 18024 1 316 . 1 . 1 85 85 GLU C C 13 177.700 0.000 2 1 . . . . . 298 E CO . 18024 1 317 . 1 . 1 85 85 GLU CA C 13 56.804 0.186 3 1 . . . . . 298 E CA . 18024 1 318 . 1 . 1 85 85 GLU CB C 13 28.327 0.000 1 1 . . . . . 298 E CB . 18024 1 319 . 1 . 1 85 85 GLU N N 15 118.886 0.000 1 1 . . . . . 298 E N . 18024 1 320 . 1 . 1 86 86 MET C C 13 179.400 0.000 2 1 . . . . . 299 M CO . 18024 1 321 . 1 . 1 86 86 MET CA C 13 60.388 0.000 1 1 . . . . . 299 M CA . 18024 1 322 . 1 . 1 86 86 MET CB C 13 32.569 0.195 2 1 . . . . . 299 M CB . 18024 1 323 . 1 . 1 86 86 MET CE C 13 16.206 0.045 3 1 . . . . . 299 M CE . 18024 1 324 . 1 . 1 86 86 MET N N 15 119.392 0.232 2 1 . . . . . 299 M N . 18024 1 325 . 1 . 1 87 87 ALA C C 13 181.000 0.000 2 1 . . . . . 300 A CO . 18024 1 326 . 1 . 1 87 87 ALA CA C 13 55.166 0.175 6 1 . . . . . 300 A CA . 18024 1 327 . 1 . 1 87 87 ALA CB C 13 20.320 0.137 6 1 . . . . . 300 A CB . 18024 1 328 . 1 . 1 87 87 ALA N N 15 122.976 0.096 2 1 . . . . . 300 A N . 18024 1 329 . 1 . 1 88 88 LEU C C 13 178.943 0.081 3 1 . . . . . 301 L CO . 18024 1 330 . 1 . 1 88 88 LEU CA C 13 56.648 0.168 7 1 . . . . . 301 L CA . 18024 1 331 . 1 . 1 88 88 LEU CB C 13 40.333 0.194 13 1 . . . . . 301 L CB . 18024 1 332 . 1 . 1 88 88 LEU CG C 13 26.602 0.337 2 1 . . . . . 301 L CG . 18024 1 333 . 1 . 1 88 88 LEU CD1 C 13 22.272 0.101 6 2 . . . . . 301 L CD1 . 18024 1 334 . 1 . 1 88 88 LEU CD2 C 13 25.685 0.154 7 2 . . . . . 301 L CD2 . 18024 1 335 . 1 . 1 88 88 LEU N N 15 114.933 0.155 4 1 . . . . . 301 L N . 18024 1 336 . 1 . 1 89 89 ILE C C 13 176.836 0.062 4 1 . . . . . 302 I CO . 18024 1 337 . 1 . 1 89 89 ILE CA C 13 63.381 0.000 1 1 . . . . . 302 I CA . 18024 1 338 . 1 . 1 89 89 ILE CB C 13 39.752 0.101 10 1 . . . . . 302 I CB . 18024 1 339 . 1 . 1 89 89 ILE CG2 C 13 17.142 0.325 7 1 . . . . . 302 I CG2 . 18024 1 340 . 1 . 1 89 89 ILE CD1 C 13 14.406 0.092 8 1 . . . . . 302 I CD . 18024 1 341 . 1 . 1 89 89 ILE N N 15 118.197 0.264 6 1 . . . . . 302 I N . 18024 1 342 . 1 . 1 90 90 SER C C 13 176.593 0.000 2 1 . . . . . 303 S CO . 18024 1 343 . 1 . 1 90 90 SER CA C 13 59.498 0.133 9 1 . . . . . 303 S CA . 18024 1 344 . 1 . 1 90 90 SER CB C 13 66.356 0.157 9 1 . . . . . 303 S CB . 18024 1 345 . 1 . 1 90 90 SER N N 15 112.161 0.199 7 1 . . . . . 303 S N . 18024 1 346 . 1 . 1 91 91 GLY C C 13 174.132 0.000 1 1 . . . . . 304 G CO . 18024 1 347 . 1 . 1 91 91 GLY CA C 13 46.208 0.118 6 1 . . . . . 304 G CA . 18024 1 348 . 1 . 1 91 91 GLY N N 15 112.394 0.340 4 1 . . . . . 304 G N . 18024 1 349 . 1 . 1 92 92 GLU CA C 13 54.718 0.054 3 1 . . . . . 305 E CA . 18024 1 350 . 1 . 1 92 92 GLU CB C 13 29.249 0.000 1 1 . . . . . 305 E CB . 18024 1 351 . 1 . 1 92 92 GLU CG C 13 36.752 0.115 2 1 . . . . . 305 E CG . 18024 1 352 . 1 . 1 92 92 GLU N N 15 120.424 0.000 1 1 . . . . . 305 E N . 18024 1 353 . 1 . 1 93 93 PRO C C 13 177.600 0.000 2 1 . . . . . 306 P CO . 18024 1 354 . 1 . 1 93 93 PRO CA C 13 61.869 0.243 4 1 . . . . . 306 P CA . 18024 1 355 . 1 . 1 93 93 PRO CB C 13 32.425 0.000 1 1 . . . . . 306 P CB . 18024 1 356 . 1 . 1 93 93 PRO CD C 13 50.565 0.115 6 1 . . . . . 306 P CD . 18024 1 357 . 1 . 1 93 93 PRO N N 15 135.155 0.226 3 1 . . . . . 306 P N . 18024 1 358 . 1 . 1 94 94 ARG C C 13 178.800 0.000 3 1 . . . . . 307 R CO . 18024 1 359 . 1 . 1 94 94 ARG CA C 13 55.725 0.140 4 1 . . . . . 307 R CA . 18024 1 360 . 1 . 1 94 94 ARG CB C 13 30.944 0.171 3 1 . . . . . 307 R CB . 18024 1 361 . 1 . 1 94 94 ARG CG C 13 28.038 0.000 1 1 . . . . . 307 R CG . 18024 1 362 . 1 . 1 94 94 ARG N N 15 115.471 0.098 2 1 . . . . . 307 R N . 18024 1 363 . 1 . 1 95 95 SER C C 13 173.882 0.018 2 1 . . . . . 308 S CO . 18024 1 364 . 1 . 1 95 95 SER CA C 13 60.004 0.098 3 1 . . . . . 308 S CA . 18024 1 365 . 1 . 1 95 95 SER CB C 13 65.778 0.108 5 1 . . . . . 308 S CB . 18024 1 366 . 1 . 1 95 95 SER N N 15 118.320 0.239 3 1 . . . . . 308 S N . 18024 1 367 . 1 . 1 96 96 ALA C C 13 174.400 0.000 2 1 . . . . . 309 A CO . 18024 1 368 . 1 . 1 96 96 ALA CA C 13 51.381 0.106 10 1 . . . . . 309 A CA . 18024 1 369 . 1 . 1 96 96 ALA CB C 13 22.211 0.080 4 1 . . . . . 309 A CB . 18024 1 370 . 1 . 1 96 96 ALA N N 15 120.334 0.279 4 1 . . . . . 309 A N . 18024 1 371 . 1 . 1 97 97 THR C C 13 173.671 0.271 4 1 . . . . . 310 T CO . 18024 1 372 . 1 . 1 97 97 THR CA C 13 61.703 0.036 5 1 . . . . . 310 T CA . 18024 1 373 . 1 . 1 97 97 THR CB C 13 69.780 0.094 10 1 . . . . . 310 T CB . 18024 1 374 . 1 . 1 97 97 THR CG2 C 13 22.317 0.044 3 1 . . . . . 310 T CG2 . 18024 1 375 . 1 . 1 97 97 THR N N 15 118.723 0.213 5 1 . . . . . 310 T N . 18024 1 376 . 1 . 1 98 98 VAL C C 13 174.700 0.000 4 1 . . . . . 311 V CO . 18024 1 377 . 1 . 1 98 98 VAL CA C 13 61.088 0.126 5 1 . . . . . 311 V CA . 18024 1 378 . 1 . 1 98 98 VAL CB C 13 33.571 0.252 7 1 . . . . . 311 V CB . 18024 1 379 . 1 . 1 98 98 VAL CG1 C 13 21.015 0.000 1 2 . . . . . 311 V CG1 . 18024 1 380 . 1 . 1 98 98 VAL CG2 C 13 20.900 0.000 1 2 . . . . . 311 V CG2 . 18024 1 381 . 1 . 1 98 98 VAL N N 15 127.259 0.348 12 1 . . . . . 311 V N . 18024 1 382 . 1 . 1 99 99 SER C C 13 172.371 0.109 3 1 . . . . . 312 S CO . 18024 1 383 . 1 . 1 99 99 SER CA C 13 55.773 0.114 7 1 . . . . . 312 S CA . 18024 1 384 . 1 . 1 99 99 SER CB C 13 66.739 0.155 11 1 . . . . . 312 S CB . 18024 1 385 . 1 . 1 99 99 SER N N 15 121.397 0.255 6 1 . . . . . 312 S N . 18024 1 386 . 1 . 1 100 100 ALA C C 13 177.938 0.063 4 1 . . . . . 313 A CO . 18024 1 387 . 1 . 1 100 100 ALA CA C 13 53.219 0.120 5 1 . . . . . 313 A CA . 18024 1 388 . 1 . 1 100 100 ALA CB C 13 19.315 0.149 4 1 . . . . . 313 A CB . 18024 1 389 . 1 . 1 100 100 ALA N N 15 124.773 0.232 2 1 . . . . . 313 A N . 18024 1 390 . 1 . 1 101 101 ALA C C 13 177.984 0.000 2 1 . . . . . 314 A CO . 18024 1 391 . 1 . 1 101 101 ALA CA C 13 53.958 0.167 8 1 . . . . . 314 A CA . 18024 1 392 . 1 . 1 101 101 ALA CB C 13 19.081 0.102 7 1 . . . . . 314 A CB . 18024 1 393 . 1 . 1 101 101 ALA N N 15 132.234 0.127 11 1 . . . . . 314 A N . 18024 1 394 . 1 . 1 102 102 THR C C 13 173.600 0.148 4 1 . . . . . 315 T CO . 18024 1 395 . 1 . 1 102 102 THR CA C 13 59.695 0.108 7 1 . . . . . 315 T CA . 18024 1 396 . 1 . 1 102 102 THR CB C 13 72.626 0.247 11 1 . . . . . 315 T CB . 18024 1 397 . 1 . 1 102 102 THR CG2 C 13 21.320 0.193 5 1 . . . . . 315 T CG2 . 18024 1 398 . 1 . 1 102 102 THR N N 15 108.934 0.350 8 1 . . . . . 315 T N . 18024 1 399 . 1 . 1 103 103 THR C C 13 176.386 0.355 6 1 . . . . . 316 T CO . 18024 1 400 . 1 . 1 103 103 THR CA C 13 65.592 0.104 10 1 . . . . . 316 T CA . 18024 1 401 . 1 . 1 103 103 THR CB C 13 68.831 0.139 12 1 . . . . . 316 T CB . 18024 1 402 . 1 . 1 103 103 THR CG2 C 13 22.543 0.220 4 1 . . . . . 316 T CG2 . 18024 1 403 . 1 . 1 103 103 THR N N 15 116.415 0.339 6 1 . . . . . 316 T N . 18024 1 404 . 1 . 1 104 104 VAL C C 13 173.626 0.159 2 1 . . . . . 317 V CO . 18024 1 405 . 1 . 1 104 104 VAL CA C 13 59.468 0.291 7 1 . . . . . 317 V CA . 18024 1 406 . 1 . 1 104 104 VAL CB C 13 36.623 0.239 11 1 . . . . . 317 V CB . 18024 1 407 . 1 . 1 104 104 VAL CG1 C 13 23.121 0.334 5 2 . . . . . 317 V CG1 . 18024 1 408 . 1 . 1 104 104 VAL N N 15 130.318 0.363 12 1 . . . . . 317 V N . 18024 1 409 . 1 . 1 105 105 SER C C 13 173.445 0.078 3 1 . . . . . 318 S CO . 18024 1 410 . 1 . 1 105 105 SER CA C 13 56.559 0.085 7 1 . . . . . 318 S CA . 18024 1 411 . 1 . 1 105 105 SER CB C 13 64.296 0.135 7 1 . . . . . 318 S CB . 18024 1 412 . 1 . 1 105 105 SER N N 15 121.315 0.122 2 1 . . . . . 318 S N . 18024 1 413 . 1 . 1 106 106 LEU C C 13 176.932 0.110 4 1 . . . . . 319 L CO . 18024 1 414 . 1 . 1 106 106 LEU CA C 13 53.290 0.149 7 1 . . . . . 319 L CA . 18024 1 415 . 1 . 1 106 106 LEU CB C 13 47.304 0.162 9 1 . . . . . 319 L CB . 18024 1 416 . 1 . 1 106 106 LEU CD1 C 13 26.467 0.306 3 1 . . . . . 319 L CD . 18024 1 417 . 1 . 1 106 106 LEU CD2 C 13 26.467 0.306 3 1 . . . . . 319 L CD . 18024 1 418 . 1 . 1 106 106 LEU N N 15 125.302 0.268 7 1 . . . . . 319 L N . 18024 1 419 . 1 . 1 107 107 LEU C C 13 176.227 0.151 3 1 . . . . . 320 L CO . 18024 1 420 . 1 . 1 107 107 LEU CA C 13 53.470 0.148 5 1 . . . . . 320 L CA . 18024 1 421 . 1 . 1 107 107 LEU CB C 13 46.674 0.066 5 1 . . . . . 320 L CB . 18024 1 422 . 1 . 1 107 107 LEU CD1 C 13 23.267 0.102 2 1 . . . . . 320 L CD . 18024 1 423 . 1 . 1 107 107 LEU CD2 C 13 23.267 0.102 2 1 . . . . . 320 L CD . 18024 1 424 . 1 . 1 107 107 LEU N N 15 119.630 0.261 4 1 . . . . . 320 L N . 18024 1 425 . 1 . 1 108 108 SER C C 13 172.887 0.013 2 1 . . . . . 321 S CO . 18024 1 426 . 1 . 1 108 108 SER CA C 13 56.505 0.335 3 1 . . . . . 321 S CA . 18024 1 427 . 1 . 1 108 108 SER CB C 13 66.351 0.128 6 1 . . . . . 321 S CB . 18024 1 428 . 1 . 1 108 108 SER N N 15 117.682 0.000 1 1 . . . . . 321 S N . 18024 1 429 . 1 . 1 109 109 LEU C C 13 175.035 0.072 3 1 . . . . . 322 L CO . 18024 1 430 . 1 . 1 109 109 LEU CA C 13 52.527 0.108 5 1 . . . . . 322 L CA . 18024 1 431 . 1 . 1 109 109 LEU CB C 13 46.624 0.124 8 1 . . . . . 322 L CB . 18024 1 432 . 1 . 1 109 109 LEU CG C 13 27.155 0.000 1 1 . . . . . 322 L CG . 18024 1 433 . 1 . 1 109 109 LEU CD1 C 13 24.794 0.091 2 2 . . . . . 322 L CD1 . 18024 1 434 . 1 . 1 109 109 LEU CD2 C 13 24.851 0.034 2 2 . . . . . 322 L CD2 . 18024 1 435 . 1 . 1 109 109 LEU N N 15 124.629 0.265 3 1 . . . . . 322 L N . 18024 1 436 . 1 . 1 110 110 HIS C C 13 176.500 0.000 2 1 . . . . . 323 H CO . 18024 1 437 . 1 . 1 110 110 HIS CA C 13 57.697 0.225 5 1 . . . . . 323 H CA . 18024 1 438 . 1 . 1 110 110 HIS CB C 13 32.912 0.000 1 1 . . . . . 323 H CB . 18024 1 439 . 1 . 1 110 110 HIS N N 15 127.220 0.419 5 1 . . . . . 323 H N . 18024 1 440 . 1 . 1 111 111 SER C C 13 175.900 0.000 2 1 . . . . . 324 S CO . 18024 1 441 . 1 . 1 111 111 SER CA C 13 62.076 0.000 1 1 . . . . . 324 S CA . 18024 1 442 . 1 . 1 111 111 SER CB C 13 63.036 0.000 1 1 . . . . . 324 S CB . 18024 1 443 . 1 . 1 111 111 SER N N 15 119.168 0.336 2 1 . . . . . 324 S N . 18024 1 444 . 1 . 1 112 112 ALA N N 15 124.828 0.240 2 1 . . . . . 325 A N . 18024 1 445 . 1 . 1 113 113 ASP C C 13 177.700 0.000 1 1 . . . . . 326 D CO . 18024 1 446 . 1 . 1 113 113 ASP CA C 13 56.714 0.225 3 1 . . . . . 326 D CA . 18024 1 447 . 1 . 1 113 113 ASP CB C 13 42.920 0.115 4 1 . . . . . 326 D CB . 18024 1 448 . 1 . 1 114 114 PHE C C 13 176.900 0.000 1 1 . . . . . 327 F CO . 18024 1 449 . 1 . 1 114 114 PHE CA C 13 61.622 0.131 8 1 . . . . . 327 F CA . 18024 1 450 . 1 . 1 114 114 PHE CB C 13 39.250 0.044 4 1 . . . . . 327 F CB . 18024 1 451 . 1 . 1 114 114 PHE N N 15 122.914 0.073 4 1 . . . . . 327 F N . 18024 1 452 . 1 . 1 115 115 GLN C C 13 178.700 0.000 2 1 . . . . . 328 Q CO . 18024 1 453 . 1 . 1 115 115 GLN CA C 13 58.603 0.000 1 1 . . . . . 328 Q CA . 18024 1 454 . 1 . 1 115 115 GLN CB C 13 27.980 0.000 1 1 . . . . . 328 Q CB . 18024 1 455 . 1 . 1 115 115 GLN N N 15 119.810 0.000 1 1 . . . . . 328 Q N . 18024 1 456 . 1 . 1 116 116 MET C C 13 178.900 0.000 1 1 . . . . . 329 M CO . 18024 1 457 . 1 . 1 116 116 MET CA C 13 59.014 0.127 2 1 . . . . . 329 M CA . 18024 1 458 . 1 . 1 116 116 MET CB C 13 31.295 0.000 1 1 . . . . . 329 M CB . 18024 1 459 . 1 . 1 116 116 MET CE C 13 17.550 0.000 1 1 . . . . . 329 M CE . 18024 1 460 . 1 . 1 116 116 MET N N 15 120.367 0.048 2 1 . . . . . 329 M N . 18024 1 461 . 1 . 1 117 117 LEU CA C 13 58.227 0.000 2 1 . . . . . 330 L CA . 18024 1 462 . 1 . 1 117 117 LEU CB C 13 41.301 0.072 3 1 . . . . . 330 L CB . 18024 1 463 . 1 . 1 117 117 LEU N N 15 123.206 0.310 7 1 . . . . . 330 L N . 18024 1 464 . 1 . 1 118 118 CYS C C 13 176.300 0.000 2 1 . . . . . 331 C CO . 18024 1 465 . 1 . 1 118 118 CYS CA C 13 64.038 0.197 5 1 . . . . . 331 C CA . 18024 1 466 . 1 . 1 118 118 CYS CB C 13 27.263 0.176 4 1 . . . . . 331 C CB . 18024 1 467 . 1 . 1 118 118 CYS N N 15 113.660 0.000 2 1 . . . . . 331 C N . 18024 1 468 . 1 . 1 119 119 SER C C 13 175.700 0.000 2 1 . . . . . 332 S CO . 18024 1 469 . 1 . 1 119 119 SER CA C 13 60.858 0.056 4 1 . . . . . 332 S CA . 18024 1 470 . 1 . 1 119 119 SER CB C 13 63.125 0.226 4 1 . . . . . 332 S CB . 18024 1 471 . 1 . 1 119 119 SER N N 15 113.653 0.053 7 1 . . . . . 332 S N . 18024 1 472 . 1 . 1 120 120 SER CA C 13 60.846 0.002 2 1 . . . . . 333 S CA . 18024 1 473 . 1 . 1 120 120 SER CB C 13 64.418 0.090 2 1 . . . . . 333 S CB . 18024 1 474 . 1 . 1 120 120 SER N N 15 114.611 0.048 2 1 . . . . . 333 S N . 18024 1 475 . 1 . 1 121 121 SER CA C 13 54.455 0.087 2 1 . . . . . 334 S CA . 18024 1 476 . 1 . 1 121 121 SER CB C 13 62.660 0.056 2 1 . . . . . 334 S CB . 18024 1 477 . 1 . 1 122 122 PRO C C 13 179.600 0.000 2 1 . . . . . 335 P CO . 18024 1 478 . 1 . 1 122 122 PRO CA C 13 64.782 0.000 1 1 . . . . . 335 P CA . 18024 1 479 . 1 . 1 122 122 PRO CB C 13 32.394 0.000 1 1 . . . . . 335 P CB . 18024 1 480 . 1 . 1 123 123 GLU CG C 13 36.723 0.000 1 1 . . . . . 336 E CG . 18024 1 481 . 1 . 1 123 123 GLU N N 15 117.307 0.212 3 1 . . . . . 336 E N . 18024 1 482 . 1 . 1 124 124 ILE C C 13 177.300 0.000 3 1 . . . . . 337 I CO . 18024 1 483 . 1 . 1 124 124 ILE CA C 13 64.467 0.399 2 1 . . . . . 337 I CA . 18024 1 484 . 1 . 1 124 124 ILE CB C 13 37.096 0.185 6 1 . . . . . 337 I CB . 18024 1 485 . 1 . 1 124 124 ILE CG1 C 13 30.464 0.172 4 1 . . . . . 337 I CG1 . 18024 1 486 . 1 . 1 124 124 ILE CG2 C 13 18.328 0.178 6 1 . . . . . 337 I CG2 . 18024 1 487 . 1 . 1 124 124 ILE CD1 C 13 13.241 0.084 5 1 . . . . . 337 I CD . 18024 1 488 . 1 . 1 125 125 ALA C C 13 181.000 0.000 2 1 . . . . . 338 A CO . 18024 1 489 . 1 . 1 125 125 ALA CA C 13 56.186 0.000 1 1 . . . . . 338 A CA . 18024 1 490 . 1 . 1 125 125 ALA CB C 13 18.809 0.000 1 1 . . . . . 338 A CB . 18024 1 491 . 1 . 1 125 125 ALA N N 15 122.574 0.359 3 1 . . . . . 338 A N . 18024 1 492 . 1 . 1 126 126 GLU C C 13 178.361 0.122 5 1 . . . . . 339 E CO . 18024 1 493 . 1 . 1 126 126 GLU CA C 13 58.469 0.000 1 1 . . . . . 339 E CA . 18024 1 494 . 1 . 1 126 126 GLU CB C 13 29.688 0.000 1 1 . . . . . 339 E CB . 18024 1 495 . 1 . 1 126 126 GLU CG C 13 35.434 0.320 4 1 . . . . . 339 E CG . 18024 1 496 . 1 . 1 126 126 GLU CD C 13 180.117 0.000 1 1 . . . . . 339 E CD . 18024 1 497 . 1 . 1 126 126 GLU N N 15 116.817 0.096 2 1 . . . . . 339 E N . 18024 1 498 . 1 . 1 127 127 ILE C C 13 180.643 0.069 6 1 . . . . . 340 I CO . 18024 1 499 . 1 . 1 127 127 ILE CA C 13 65.599 0.093 8 1 . . . . . 340 I CA . 18024 1 500 . 1 . 1 127 127 ILE CB C 13 37.967 0.139 9 1 . . . . . 340 I CB . 18024 1 501 . 1 . 1 127 127 ILE CG1 C 13 28.830 0.415 2 1 . . . . . 340 I CG1 . 18024 1 502 . 1 . 1 127 127 ILE CG2 C 13 16.821 0.117 5 1 . . . . . 340 I CG2 . 18024 1 503 . 1 . 1 127 127 ILE CD1 C 13 14.376 0.000 1 1 . . . . . 340 I CD . 18024 1 504 . 1 . 1 127 127 ILE N N 15 120.169 0.228 5 1 . . . . . 340 I N . 18024 1 505 . 1 . 1 128 128 PHE C C 13 177.700 0.000 1 1 . . . . . 341 F CO . 18024 1 506 . 1 . 1 128 128 PHE CA C 13 59.901 0.256 3 1 . . . . . 341 F CA . 18024 1 507 . 1 . 1 128 128 PHE CB C 13 37.939 0.043 3 1 . . . . . 341 F CB . 18024 1 508 . 1 . 1 128 128 PHE N N 15 119.748 0.100 3 1 . . . . . 341 F N . 18024 1 509 . 1 . 1 129 129 ARG C C 13 179.500 0.000 3 1 . . . . . 342 R CO . 18024 1 510 . 1 . 1 129 129 ARG CA C 13 60.234 0.000 1 1 . . . . . 342 R CA . 18024 1 511 . 1 . 1 129 129 ARG CB C 13 31.338 0.000 1 1 . . . . . 342 R CB . 18024 1 512 . 1 . 1 129 129 ARG CG C 13 27.616 0.000 1 1 . . . . . 342 R CG . 18024 1 513 . 1 . 1 129 129 ARG N N 15 117.778 0.197 2 1 . . . . . 342 R N . 18024 1 514 . 1 . 1 130 130 LYS C C 13 179.444 0.098 4 1 . . . . . 343 K CO . 18024 1 515 . 1 . 1 130 130 LYS CA C 13 59.845 0.124 3 1 . . . . . 343 K CA . 18024 1 516 . 1 . 1 130 130 LYS CB C 13 32.453 0.094 2 1 . . . . . 343 K CB . 18024 1 517 . 1 . 1 130 130 LYS CG C 13 25.895 0.068 5 1 . . . . . 343 K CG . 18024 1 518 . 1 . 1 130 130 LYS CD C 13 29.861 0.000 1 1 . . . . . 343 K CD . 18024 1 519 . 1 . 1 130 130 LYS CE C 13 41.999 0.010 2 1 . . . . . 343 K CE . 18024 1 520 . 1 . 1 130 130 LYS N N 15 119.440 0.181 3 1 . . . . . 343 K N . 18024 1 521 . 1 . 1 131 131 THR C C 13 175.679 0.038 3 1 . . . . . 344 T CO . 18024 1 522 . 1 . 1 131 131 THR CA C 13 67.692 0.407 9 1 . . . . . 344 T CA . 18024 1 523 . 1 . 1 131 131 THR CB C 13 68.714 0.231 17 1 . . . . . 344 T CB . 18024 1 524 . 1 . 1 131 131 THR CG2 C 13 20.812 0.071 2 1 . . . . . 344 T CG2 . 18024 1 525 . 1 . 1 131 131 THR N N 15 117.436 0.201 5 1 . . . . . 344 T N . 18024 1 526 . 1 . 1 132 132 ALA C C 13 179.800 0.000 2 1 . . . . . 345 A CO . 18024 1 527 . 1 . 1 132 132 ALA CA C 13 55.643 0.204 3 1 . . . . . 345 A CA . 18024 1 528 . 1 . 1 132 132 ALA CB C 13 19.481 0.128 3 1 . . . . . 345 A CB . 18024 1 529 . 1 . 1 132 132 ALA N N 15 123.559 0.337 4 1 . . . . . 345 A N . 18024 1 530 . 1 . 1 133 133 LEU C C 13 180.455 0.114 4 1 . . . . . 346 L CO . 18024 1 531 . 1 . 1 133 133 LEU CA C 13 58.154 0.027 2 1 . . . . . 346 L CA . 18024 1 532 . 1 . 1 133 133 LEU CB C 13 42.116 0.211 3 1 . . . . . 346 L CB . 18024 1 533 . 1 . 1 133 133 LEU CD1 C 13 24.966 0.000 1 1 . . . . . 346 L CD . 18024 1 534 . 1 . 1 133 133 LEU CD2 C 13 24.966 0.000 1 1 . . . . . 346 L CD . 18024 1 535 . 1 . 1 133 133 LEU N N 15 116.673 0.144 2 1 . . . . . 346 L N . 18024 1 536 . 1 . 1 134 134 GLU C C 13 180.500 0.000 2 1 . . . . . 347 E CO . 18024 1 537 . 1 . 1 134 134 GLU CA C 13 58.296 0.000 1 1 . . . . . 347 E CA . 18024 1 538 . 1 . 1 134 134 GLU CB C 13 29.707 0.000 1 1 . . . . . 347 E CB . 18024 1 539 . 1 . 1 134 134 GLU CG C 13 35.929 0.000 1 1 . . . . . 347 E CG . 18024 1 540 . 1 . 1 134 134 GLU N N 15 120.028 0.106 3 1 . . . . . 347 E N . 18024 1 541 . 1 . 1 135 135 ARG C C 13 177.400 0.000 2 1 . . . . . 348 R CO . 18024 1 542 . 1 . 1 135 135 ARG CA C 13 58.968 0.000 1 1 . . . . . 348 R CA . 18024 1 543 . 1 . 1 135 135 ARG CB C 13 31.492 0.000 1 1 . . . . . 348 R CB . 18024 1 544 . 1 . 1 135 135 ARG N N 15 120.002 0.192 2 1 . . . . . 348 R N . 18024 1 545 . 1 . 1 136 136 ARG C C 13 178.615 0.015 4 1 . . . . . 349 R CO . 18024 1 546 . 1 . 1 136 136 ARG CA C 13 58.392 0.000 1 1 . . . . . 349 R CA . 18024 1 547 . 1 . 1 136 136 ARG CB C 13 31.991 0.000 1 1 . . . . . 349 R CB . 18024 1 548 . 1 . 1 136 136 ARG N N 15 119.667 0.048 2 1 . . . . . 349 R N . 18024 1 549 . 1 . 1 137 137 GLY C C 13 174.373 0.000 1 1 . . . . . 350 G CO . 18024 1 550 . 1 . 1 137 137 GLY CA C 13 45.683 0.130 3 1 . . . . . 350 G CA . 18024 1 551 . 1 . 1 137 137 GLY N N 15 106.110 0.279 6 1 . . . . . 350 G N . 18024 1 552 . 1 . 1 138 138 ALA N N 15 123.567 0.000 1 1 . . . . . 351 A N . 18024 1 stop_ save_