data_35007 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35007 _Entry.Title ; Hydrid structure of the helix bundle domain of pRN1 primase in complex with DNA, ATP and dGTP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-02 _Entry.Accession_date 2025-07-02 _Entry.Last_release_date 2025-08-22 _Entry.Original_release_date 2025-08-22 _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 NMR' _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 P. Wu P. . . . 35007 2 F. Damberger F. F. . . 35007 3 J. Zehnder J. . . . 35007 4 N. Schroder N. . . . 35007 5 G. Lipps G. . . . 35007 6 T. Wiegand T. . . . 35007 7 F.H. Allain F.H. T. . . 35007 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HBD . 35007 REPLICATION . 35007 dinucleotide . 35007 'first base-pair' . 35007 primase . 35007 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 35007 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 562 35007 '15N chemical shifts' 124 35007 '1H chemical shifts' 995 35007 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 . . 2026-03-18 . original BMRB . 35007 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9RTJ 'BMRB Entry Tracking System' 35007 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35007 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular Basis for Primer Synthesis Initiation by DNA Primase ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 P. Wu P. . . . 35007 1 2 F. Damberger F. F. . . 35007 1 3 J. Zehnder J. . . . 35007 1 4 N. Schroder N. . . . 35007 1 5 G. Lipps G. . . . 35007 1 6 T. Wiegand T. . . . 35007 1 7 F.H. Allain F.H. T. . . 35007 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35007 _Assembly.ID 1 _Assembly.Name 'SF3 helicase domain-containing protein/DNA Complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 unit_1 1 $entity_1 A B yes . . . . . . 35007 1 2 unit_2 2 $entity_2 B A yes . . . . . . 35007 1 3 unit_3 3 $entity_DGT C B no . . . . . . 35007 1 4 unit_4 4 $entity_ATP D B no . . . . . . 35007 1 5 unit_5 5 $entity_MG E B no . . . . . . 35007 1 6 unit_6 5 $entity_MG F B no . . . . . . 35007 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 32 32 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . . . 35007 1 2 coordination single . 1 . 1 ASP 56 56 OD1 . 5 . 5 MG 1 1 MG . . . . . . . . . . . . 35007 1 3 coordination single . 1 . 1 ASP 56 56 OD2 . 5 . 5 MG 1 1 MG . . . . . . . . . . . . 35007 1 4 coordination single . 3 . 3 DGT 1 1 O2G . 5 . 5 MG 1 1 MG . . . . . . . . . . . . 35007 1 5 coordination single . 3 . 3 DGT 1 1 O2B . 5 . 5 MG 1 1 MG . . . . . . . . . . . . 35007 1 6 coordination single . 3 . 3 DGT 1 1 O1A . 5 . 5 MG 1 1 MG . . . . . . . . . . . . 35007 1 7 coordination single . 1 . 1 GLU 91 91 OE2 . 6 . 5 MG 1 1 MG . . . . . . . . . . . . 35007 1 8 coordination single . 4 . 4 ATP 1 1 O1G . 6 . 5 MG 1 1 MG . . . . . . . . . . . . 35007 1 9 coordination single . 4 . 4 ATP 1 1 O1B . 6 . 5 MG 1 1 MG . . . . . . . . . . . . 35007 1 10 coordination single . 4 . 4 ATP 1 1 O1A . 6 . 5 MG 1 1 MG . . . . . . . . . . . . 35007 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35007 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMTVVEFEELRKELVKRDS GKPVEKIKEEICTKSPPKLI KEIICENKTYADVNIDRSRG DWHVILYLMKHGVTDPDKIL ELLPRDSKAKENEKWNTQKY FVITLSKAWSVVKKYLEA ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13855.133 _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 1 253 GLY . 35007 1 2 254 HIS . 35007 1 3 255 MET . 35007 1 4 256 THR . 35007 1 5 257 VAL . 35007 1 6 258 VAL . 35007 1 7 259 GLU . 35007 1 8 260 PHE . 35007 1 9 261 GLU . 35007 1 10 262 GLU . 35007 1 11 263 LEU . 35007 1 12 264 ARG . 35007 1 13 265 LYS . 35007 1 14 266 GLU . 35007 1 15 267 LEU . 35007 1 16 268 VAL . 35007 1 17 269 LYS . 35007 1 18 270 ARG . 35007 1 19 271 ASP . 35007 1 20 272 SER . 35007 1 21 273 GLY . 35007 1 22 274 LYS . 35007 1 23 275 PRO . 35007 1 24 276 VAL . 35007 1 25 277 GLU . 35007 1 26 278 LYS . 35007 1 27 279 ILE . 35007 1 28 280 LYS . 35007 1 29 281 GLU . 35007 1 30 282 GLU . 35007 1 31 283 ILE . 35007 1 32 284 CYS . 35007 1 33 285 THR . 35007 1 34 286 LYS . 35007 1 35 287 SER . 35007 1 36 288 PRO . 35007 1 37 289 PRO . 35007 1 38 290 LYS . 35007 1 39 291 LEU . 35007 1 40 292 ILE . 35007 1 41 293 LYS . 35007 1 42 294 GLU . 35007 1 43 295 ILE . 35007 1 44 296 ILE . 35007 1 45 297 CYS . 35007 1 46 298 GLU . 35007 1 47 299 ASN . 35007 1 48 300 LYS . 35007 1 49 301 THR . 35007 1 50 302 TYR . 35007 1 51 303 ALA . 35007 1 52 304 ASP . 35007 1 53 305 VAL . 35007 1 54 306 ASN . 35007 1 55 307 ILE . 35007 1 56 308 ASP . 35007 1 57 309 ARG . 35007 1 58 310 SER . 35007 1 59 311 ARG . 35007 1 60 312 GLY . 35007 1 61 313 ASP . 35007 1 62 314 TRP . 35007 1 63 315 HIS . 35007 1 64 316 VAL . 35007 1 65 317 ILE . 35007 1 66 318 LEU . 35007 1 67 319 TYR . 35007 1 68 320 LEU . 35007 1 69 321 MET . 35007 1 70 322 LYS . 35007 1 71 323 HIS . 35007 1 72 324 GLY . 35007 1 73 325 VAL . 35007 1 74 326 THR . 35007 1 75 327 ASP . 35007 1 76 328 PRO . 35007 1 77 329 ASP . 35007 1 78 330 LYS . 35007 1 79 331 ILE . 35007 1 80 332 LEU . 35007 1 81 333 GLU . 35007 1 82 334 LEU . 35007 1 83 335 LEU . 35007 1 84 336 PRO . 35007 1 85 337 ARG . 35007 1 86 338 ASP . 35007 1 87 339 SER . 35007 1 88 340 LYS . 35007 1 89 341 ALA . 35007 1 90 342 LYS . 35007 1 91 343 GLU . 35007 1 92 344 ASN . 35007 1 93 345 GLU . 35007 1 94 346 LYS . 35007 1 95 347 TRP . 35007 1 96 348 ASN . 35007 1 97 349 THR . 35007 1 98 350 GLN . 35007 1 99 351 LYS . 35007 1 100 352 TYR . 35007 1 101 353 PHE . 35007 1 102 354 VAL . 35007 1 103 355 ILE . 35007 1 104 356 THR . 35007 1 105 357 LEU . 35007 1 106 358 SER . 35007 1 107 359 LYS . 35007 1 108 360 ALA . 35007 1 109 361 TRP . 35007 1 110 362 SER . 35007 1 111 363 VAL . 35007 1 112 364 VAL . 35007 1 113 365 LYS . 35007 1 114 366 LYS . 35007 1 115 367 TYR . 35007 1 116 368 LEU . 35007 1 117 369 GLU . 35007 1 118 370 ALA . 35007 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 35007 1 . HIS 2 2 35007 1 . MET 3 3 35007 1 . THR 4 4 35007 1 . VAL 5 5 35007 1 . VAL 6 6 35007 1 . GLU 7 7 35007 1 . PHE 8 8 35007 1 . GLU 9 9 35007 1 . GLU 10 10 35007 1 . LEU 11 11 35007 1 . ARG 12 12 35007 1 . LYS 13 13 35007 1 . GLU 14 14 35007 1 . LEU 15 15 35007 1 . VAL 16 16 35007 1 . LYS 17 17 35007 1 . ARG 18 18 35007 1 . ASP 19 19 35007 1 . SER 20 20 35007 1 . GLY 21 21 35007 1 . LYS 22 22 35007 1 . PRO 23 23 35007 1 . VAL 24 24 35007 1 . GLU 25 25 35007 1 . LYS 26 26 35007 1 . ILE 27 27 35007 1 . LYS 28 28 35007 1 . GLU 29 29 35007 1 . GLU 30 30 35007 1 . ILE 31 31 35007 1 . CYS 32 32 35007 1 . THR 33 33 35007 1 . LYS 34 34 35007 1 . SER 35 35 35007 1 . PRO 36 36 35007 1 . PRO 37 37 35007 1 . LYS 38 38 35007 1 . LEU 39 39 35007 1 . ILE 40 40 35007 1 . LYS 41 41 35007 1 . GLU 42 42 35007 1 . ILE 43 43 35007 1 . ILE 44 44 35007 1 . CYS 45 45 35007 1 . GLU 46 46 35007 1 . ASN 47 47 35007 1 . LYS 48 48 35007 1 . THR 49 49 35007 1 . TYR 50 50 35007 1 . ALA 51 51 35007 1 . ASP 52 52 35007 1 . VAL 53 53 35007 1 . ASN 54 54 35007 1 . ILE 55 55 35007 1 . ASP 56 56 35007 1 . ARG 57 57 35007 1 . SER 58 58 35007 1 . ARG 59 59 35007 1 . GLY 60 60 35007 1 . ASP 61 61 35007 1 . TRP 62 62 35007 1 . HIS 63 63 35007 1 . VAL 64 64 35007 1 . ILE 65 65 35007 1 . LEU 66 66 35007 1 . TYR 67 67 35007 1 . LEU 68 68 35007 1 . MET 69 69 35007 1 . LYS 70 70 35007 1 . HIS 71 71 35007 1 . GLY 72 72 35007 1 . VAL 73 73 35007 1 . THR 74 74 35007 1 . ASP 75 75 35007 1 . PRO 76 76 35007 1 . ASP 77 77 35007 1 . LYS 78 78 35007 1 . ILE 79 79 35007 1 . LEU 80 80 35007 1 . GLU 81 81 35007 1 . LEU 82 82 35007 1 . LEU 83 83 35007 1 . PRO 84 84 35007 1 . ARG 85 85 35007 1 . ASP 86 86 35007 1 . SER 87 87 35007 1 . LYS 88 88 35007 1 . ALA 89 89 35007 1 . LYS 90 90 35007 1 . GLU 91 91 35007 1 . ASN 92 92 35007 1 . GLU 93 93 35007 1 . LYS 94 94 35007 1 . TRP 95 95 35007 1 . ASN 96 96 35007 1 . THR 97 97 35007 1 . GLN 98 98 35007 1 . LYS 99 99 35007 1 . TYR 100 100 35007 1 . PHE 101 101 35007 1 . VAL 102 102 35007 1 . ILE 103 103 35007 1 . THR 104 104 35007 1 . LEU 105 105 35007 1 . SER 106 106 35007 1 . LYS 107 107 35007 1 . ALA 108 108 35007 1 . TRP 109 109 35007 1 . SER 110 110 35007 1 . VAL 111 111 35007 1 . VAL 112 112 35007 1 . LYS 113 113 35007 1 . LYS 114 114 35007 1 . TYR 115 115 35007 1 . LEU 116 116 35007 1 . GLU 117 117 35007 1 . ALA 118 118 35007 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 35007 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CTGTGCTCA ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2706.785 _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 . DC . 35007 2 2 . DT . 35007 2 3 . DG . 35007 2 4 . DT . 35007 2 5 . DG . 35007 2 6 . DC . 35007 2 7 . DT . 35007 2 8 . DC . 35007 2 9 . DA . 35007 2 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 . DC 1 1 35007 2 . DT 2 2 35007 2 . DG 3 3 35007 2 . DT 4 4 35007 2 . DG 5 5 35007 2 . DC 6 6 35007 2 . DT 7 7 35007 2 . DC 8 8 35007 2 . DA 9 9 35007 2 stop_ save_ save_entity_DGT _Entity.Sf_category entity _Entity.Sf_framecode entity_DGT _Entity.Entry_ID 35007 _Entity.ID 3 _Entity.BMRB_code DGT _Entity.Name entity_DGT _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 DGT _Entity.Nonpolymer_comp_label $chem_comp_DGT _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 507.181 _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 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE BMRB 35007 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE BMRB 35007 3 DGT 'Three letter code' 35007 3 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 DGT $chem_comp_DGT 35007 3 stop_ save_ save_entity_ATP _Entity.Sf_category entity _Entity.Sf_framecode entity_ATP _Entity.Entry_ID 35007 _Entity.ID 4 _Entity.BMRB_code ATP _Entity.Name entity_ATP _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 ATP _Entity.Nonpolymer_comp_label $chem_comp_ATP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 507.181 _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 ADENOSINE-5'-TRIPHOSPHATE BMRB 35007 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5'-TRIPHOSPHATE BMRB 35007 4 ATP 'Three letter code' 35007 4 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 ATP $chem_comp_ATP 35007 4 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 35007 _Entity.ID 5 _Entity.BMRB_code MG _Entity.Name entity_MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 5 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _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 'MAGNESIUM ION' BMRB 35007 5 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 35007 5 MG 'Three letter code' 35007 5 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 MG $chem_comp_MG 35007 5 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 35007 _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 $entity_1 . 43080 organism . 'Saccharolobus islandicus' 'Saccharolobus islandicus' . . Archaea Thermoproteati Saccharolobus islandicus . . . . . . . . . . . . . 35007 1 2 2 $entity_2 . 43080 organism . 'Saccharolobus islandicus' 'Saccharolobus islandicus' . . Archaea Thermoproteati Saccharolobus islandicus . . . . . . . . . . . . . 35007 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 35007 _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 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 35007 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 35007 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DGT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGT _Chem_comp.Entry_ID 35007 _Chem_comp.ID DGT _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DGT _Chem_comp.PDB_code DGT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DGT _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; _Chem_comp.Mon_nstd_flag no _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.181 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1HK8 _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 HAAZLUGHYHWQIW-KVQBGUIXSA-N InChIKey InChI 1.03 35007 DGT ; InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; InChI InChI 1.03 35007 DGT NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.341 35007 DGT NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 SMILES CACTVS 3.341 35007 DGT O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O SMILES ACDLabs 10.04 35007 DGT c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 35007 DGT c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35007 DGT 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 "2'-deoxyguanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 35007 DGT '[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35007 DGT 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 PG PG PG PG . P . . N 0 . . . 1 N N . . . . 32.266 . 78.871 . 76.218 . -6.722 1.739 -0.798 1 . 35007 DGT O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 31.153 . 79.985 . 76.366 . -7.321 0.703 -1.876 2 . 35007 DGT O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 33.145 . 78.551 . 77.503 . -6.586 3.195 -1.471 3 . 35007 DGT O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 31.600 . 77.506 . 75.758 . -7.629 1.817 0.368 4 . 35007 DGT O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 33.211 . 79.424 . 75.063 . -5.271 1.232 -0.317 5 . 35007 DGT PB PB PB PB . P . . S 0 . . . 1 N N . . . . 34.610 . 78.768 . 74.667 . -4.764 0.060 0.662 6 . 35007 DGT O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 34.597 . 77.173 . 74.731 . -5.022 0.489 2.192 7 . 35007 DGT O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 34.904 . 79.361 . 73.231 . -5.508 -1.185 0.368 8 . 35007 DGT O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 35.682 . 79.283 . 75.741 . -3.190 -0.189 0.432 9 . 35007 DGT PA PA PA PA . P . . R 0 . . . 1 N N . . . . 36.293 . 80.771 . 75.717 . -2.192 -1.411 0.751 10 . 35007 DGT O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 36.826 . 81.090 . 77.182 . -1.875 -1.448 2.329 11 . 35007 DGT O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 37.451 . 80.843 . 74.624 . -2.828 -2.685 0.346 12 . 35007 DGT O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 35.068 . 81.728 . 75.281 . -0.821 -1.212 -0.068 13 . 35007 DGT C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 34.201 . 82.274 . 76.270 . 0.228 -2.183 -0.079 14 . 35007 DGT C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 33.306 . 83.380 . 75.714 . 1.380 -1.680 -0.950 15 . 35007 DGT O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 34.029 . 84.594 . 75.478 . 2.030 -0.550 -0.330 16 . 35007 DGT C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 32.567 . 83.020 . 74.433 . 2.503 -2.744 -1.038 17 . 35007 DGT O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 31.175 . 82.994 . 74.711 . 2.243 -3.674 -2.091 18 . 35007 DGT C2' C2' C2' C2' . C . . N 0 . . . 1 N N . . . . 32.894 . 84.114 . 73.428 . 3.746 -1.879 -1.358 19 . 35007 DGT C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 33.803 . 85.105 . 74.157 . 3.348 -0.460 -0.898 20 . 35007 DGT N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 35.124 . 85.396 . 73.513 . 4.294 0.020 0.112 21 . 35007 DGT C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 35.944 . 84.585 . 72.778 . 4.145 -0.070 1.466 22 . 35007 DGT N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 37.088 . 85.251 . 72.377 . 5.176 0.458 2.059 23 . 35007 DGT C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 37.028 . 86.519 . 72.862 . 6.045 0.916 1.125 24 . 35007 DGT C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 37.806 . 87.806 . 72.885 . 7.301 1.565 1.183 25 . 35007 DGT O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 38.913 . 87.924 . 72.312 . 7.822 1.824 2.254 26 . 35007 DGT N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 37.324 . 88.886 . 73.533 . 7.908 1.891 0.021 27 . 35007 DGT C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 36.144 . 88.892 . 74.184 . 7.317 1.597 -1.172 28 . 35007 DGT N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 35.763 . 90.040 . 74.793 . 7.957 1.939 -2.336 29 . 35007 DGT N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 35.343 . 87.792 . 74.245 . 6.151 0.994 -1.238 30 . 35007 DGT C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 35.765 . 86.571 . 73.584 . 5.492 0.636 -0.130 31 . 35007 DGT HO1G HO1G HO1G HO1G . H . . N 0 . . . 0 N N . . . . 30.930 . 80.090 . 77.283 . -6.777 0.602 -2.669 32 . 35007 DGT HO2G HO2G HO2G HO2G . H . . N 0 . . . 0 N N . . . . 34.060 . 78.487 . 77.254 . -7.424 3.563 -1.785 33 . 35007 DGT HO1B HO1B HO1B HO1B . H . . N 0 . . . 0 N N . . . . 34.594 . 76.820 . 73.849 . -4.564 1.299 2.456 34 . 35007 DGT HO1A HO1A HO1A HO1A . H . . N 0 . . . 0 N N . . . . 37.774 . 81.154 . 77.168 . -1.457 -0.644 2.665 35 . 35007 DGT H5' H5' H5' H5' . H . . N 0 . . . 1 N N . . . . 33.560 . 81.468 . 76.656 . 0.585 -2.344 0.939 36 . 35007 DGT H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 N N . . . . 34.827 . 82.713 . 77.061 . -0.151 -3.122 -0.483 37 . 35007 DGT H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 32.558 . 83.520 . 76.508 . 1.021 -1.418 -1.945 38 . 35007 DGT H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 32.861 . 82.036 . 74.038 . 2.624 -3.262 -0.086 39 . 35007 DGT HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . 31.039 . 82.988 . 75.651 . 2.918 -4.360 -2.186 40 . 35007 DGT H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 33.406 . 83.692 . 72.551 . 4.613 -2.234 -0.800 41 . 35007 DGT H2'A H2'A H2'A H2'A . H . . N 0 . . . 0 N N . . . . 31.981 . 84.605 . 73.061 . 3.951 -1.888 -2.429 42 . 35007 DGT H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 33.273 . 86.069 . 74.140 . 3.338 0.218 -1.752 43 . 35007 DGT H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 35.726 . 83.554 . 72.541 . 3.298 -0.513 1.969 44 . 35007 DGT HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 36.453 . 90.751 . 74.659 . 8.818 2.385 -2.303 45 . 35007 DGT HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 N N . . . . 34.912 . 90.160 . 75.304 . 7.549 1.737 -3.192 46 . 35007 DGT H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 37.869 . 89.724 . 73.530 . 8.770 2.336 0.035 47 . 35007 DGT 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 . SING PG O1G N N 1 . 35007 DGT 2 . SING PG O2G N N 2 . 35007 DGT 3 . SING O1G HO1G N N 3 . 35007 DGT 4 . SING O2G HO2G N N 4 . 35007 DGT 5 . DOUB O3G PG N N 5 . 35007 DGT 6 . SING O3B PG N N 6 . 35007 DGT 7 . SING PB O3B N N 7 . 35007 DGT 8 . SING PB O1B N N 8 . 35007 DGT 9 . SING PB O3A N N 9 . 35007 DGT 10 . SING O1B HO1B N N 10 . 35007 DGT 11 . DOUB O2B PB N N 11 . 35007 DGT 12 . SING PA O3A N N 12 . 35007 DGT 13 . SING PA O1A N N 13 . 35007 DGT 14 . SING O1A HO1A N N 14 . 35007 DGT 15 . DOUB O2A PA N N 15 . 35007 DGT 16 . SING O5' PA N N 16 . 35007 DGT 17 . SING O5' C5' N N 17 . 35007 DGT 18 . SING C5' H5' N N 18 . 35007 DGT 19 . SING C5' H5'A N N 19 . 35007 DGT 20 . SING C4' C5' N N 20 . 35007 DGT 21 . SING C4' H4' N N 21 . 35007 DGT 22 . SING O4' C4' N N 22 . 35007 DGT 23 . SING C3' C4' N N 23 . 35007 DGT 24 . SING C3' O3' N N 24 . 35007 DGT 25 . SING C3' H3' N N 25 . 35007 DGT 26 . SING O3' HO3' N N 26 . 35007 DGT 27 . SING C2' C3' N N 27 . 35007 DGT 28 . SING C2' C1' N N 28 . 35007 DGT 29 . SING C2' H2' N N 29 . 35007 DGT 30 . SING C2' H2'A N N 30 . 35007 DGT 31 . SING C1' O4' N N 31 . 35007 DGT 32 . SING C1' H1' N N 32 . 35007 DGT 33 . SING N9 C1' N N 33 . 35007 DGT 34 . SING N9 C4 Y N 34 . 35007 DGT 35 . SING C8 N9 Y N 35 . 35007 DGT 36 . SING C8 H8 N N 36 . 35007 DGT 37 . DOUB N7 C8 Y N 37 . 35007 DGT 38 . SING N7 C5 Y N 38 . 35007 DGT 39 . SING C5 C6 N N 39 . 35007 DGT 40 . DOUB C5 C4 Y N 40 . 35007 DGT 41 . SING C6 N1 N N 41 . 35007 DGT 42 . DOUB O6 C6 N N 42 . 35007 DGT 43 . SING N1 C2 N N 43 . 35007 DGT 44 . DOUB C2 N3 N N 44 . 35007 DGT 45 . SING C2 N2 N N 45 . 35007 DGT 46 . SING N2 HN2 N N 46 . 35007 DGT 47 . SING N2 HN2A N N 47 . 35007 DGT 48 . SING C4 N3 N N 48 . 35007 DGT 49 . SING N1 H16 N N 49 . 35007 DGT stop_ save_ save_chem_comp_ATP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ATP _Chem_comp.Entry_ID 35007 _Chem_comp.ID ATP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ATP _Chem_comp.PDB_code ATP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ATP _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.181 _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 1B0U _Chem_comp.Processing_site EBI _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/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 35007 ATP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 35007 ATP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 35007 ATP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 35007 ATP ZKHQWZAMYRWXGA-KQYNXXCUSA-N InChIKey InChI 1.03 35007 ATP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 35007 ATP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35007 ATP 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 '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35007 ATP "adenosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 35007 ATP 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 PG PG PG PG . P . . N 0 . . . 1 N N . . . . 46.107 . 45.182 . 56.950 . 1.200 -0.226 -6.850 1 . 35007 ATP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 45.779 . 46.330 . 56.052 . 1.740 1.140 -6.672 2 . 35007 ATP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 47.382 . 44.497 . 56.626 . 2.123 -1.036 -7.891 3 . 35007 ATP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 45.972 . 45.530 . 58.375 . -0.302 -0.139 -7.421 4 . 35007 ATP PB PB PB PB . P . . R 0 . . . 1 N N . . . . 43.911 . 43.740 . 55.655 . 0.255 -0.130 -4.446 5 . 35007 ATP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 42.975 . 42.722 . 55.986 . 0.810 1.234 -4.304 6 . 35007 ATP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 43.603 . 44.767 . 54.678 . -1.231 -0.044 -5.057 7 . 35007 ATP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 45.041 . 44.015 . 56.738 . 1.192 -0.990 -5.433 8 . 35007 ATP PA PA PA PA . P . . R 0 . . . 1 N N . . . . 45.228 . 42.669 . 53.257 . -0.745 0.068 -2.071 9 . 35007 ATP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 46.380 . 43.396 . 52.788 . -2.097 0.143 -2.669 10 . 35007 ATP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 44.183 . 42.190 . 52.351 . -0.125 1.549 -1.957 11 . 35007 ATP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 44.917 . 42.716 . 54.789 . 0.203 -0.840 -3.002 12 . 35007 ATP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 46.172 . 41.568 . 53.302 . -0.844 -0.587 -0.604 13 . 35007 ATP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 46.609 . 40.422 . 53.542 . -1.694 0.260 0.170 14 . 35007 ATP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 46.520 . 38.989 . 53.364 . -1.831 -0.309 1.584 15 . 35007 ATP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 46.785 . 38.908 . 51.948 . -0.542 -0.355 2.234 16 . 35007 ATP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 47.808 . 38.874 . 54.112 . -2.683 0.630 2.465 17 . 35007 ATP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 47.713 . 38.357 . 55.423 . -4.033 0.165 2.534 18 . 35007 ATP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 48.719 . 38.116 . 53.139 . -2.011 0.555 3.856 19 . 35007 ATP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 48.632 . 36.737 . 53.425 . -2.926 0.043 4.827 20 . 35007 ATP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 48.133 . 38.409 . 51.721 . -0.830 -0.418 3.647 21 . 35007 ATP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 48.846 . 39.464 . 50.986 . 0.332 0.015 4.425 22 . 35007 ATP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 48.616 . 40.842 . 50.945 . 1.302 0.879 4.012 23 . 35007 ATP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 49.425 . 41.489 . 50.165 . 2.184 1.042 4.955 24 . 35007 ATP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 50.232 . 40.470 . 49.664 . 1.833 0.300 6.033 25 . 35007 ATP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 51.308 . 40.466 . 48.731 . 2.391 0.077 7.303 26 . 35007 ATP N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 51.721 . 41.568 . 48.129 . 3.564 0.706 7.681 27 . 35007 ATP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 51.912 . 39.274 . 48.447 . 1.763 -0.747 8.135 28 . 35007 ATP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 51.493 . 38.151 . 49.029 . 0.644 -1.352 7.783 29 . 35007 ATP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 50.491 . 38.016 . 49.900 . 0.088 -1.178 6.602 30 . 35007 ATP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 49.892 . 39.253 . 50.171 . 0.644 -0.371 5.704 31 . 35007 ATP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 N N . . . . 47.590 . 43.767 . 57.197 . 2.100 -0.546 -8.725 32 . 35007 ATP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 N N . . . . 46.180 . 44.800 . 58.946 . -0.616 -1.048 -7.522 33 . 35007 ATP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 44.228 . 45.447 . 54.456 . -1.554 -0.952 -5.132 34 . 35007 ATP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 43.423 . 41.710 . 52.660 . 0.752 1.455 -1.563 35 . 35007 ATP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 47.666 . 40.570 . 53.221 . -2.678 0.312 -0.296 36 . 35007 ATP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 46.587 . 40.459 . 54.656 . -1.263 1.259 0.221 37 . 35007 ATP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 45.665 . 38.327 . 53.639 . -2.275 -1.304 1.550 38 . 35007 ATP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 48.234 . 39.870 . 54.375 . -2.651 1.649 2.078 39 . 35007 ATP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 48.532 . 38.283 . 55.898 . -4.515 0.788 3.094 40 . 35007 ATP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 49.788 . 38.422 . 53.212 . -1.646 1.537 4.157 41 . 35007 ATP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 49.196 . 36.267 . 52.822 . -3.667 0.662 4.867 42 . 35007 ATP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 48.203 . 37.474 . 51.117 . -1.119 -1.430 3.931 43 . 35007 ATP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 47.836 . 41.390 . 51.499 . 1.334 1.357 3.044 44 . 35007 ATP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 N N . . . . 52.491 . 41.565 . 47.460 . 3.938 0.548 8.562 45 . 35007 ATP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 N N . . . . 51.940 . 42.252 . 48.852 . 4.015 1.303 7.064 46 . 35007 ATP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 52.036 . 37.229 . 48.759 . 0.166 -2.014 8.490 47 . 35007 ATP 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 PG O1G N N 1 . 35007 ATP 2 . SING PG O2G N N 2 . 35007 ATP 3 . SING PG O3G N N 3 . 35007 ATP 4 . SING PG O3B N N 4 . 35007 ATP 5 . SING O2G HOG2 N N 5 . 35007 ATP 6 . SING O3G HOG3 N N 6 . 35007 ATP 7 . DOUB PB O1B N N 7 . 35007 ATP 8 . SING PB O2B N N 8 . 35007 ATP 9 . SING PB O3B N N 9 . 35007 ATP 10 . SING PB O3A N N 10 . 35007 ATP 11 . SING O2B HOB2 N N 11 . 35007 ATP 12 . DOUB PA O1A N N 12 . 35007 ATP 13 . SING PA O2A N N 13 . 35007 ATP 14 . SING PA O3A N N 14 . 35007 ATP 15 . SING PA O5' N N 15 . 35007 ATP 16 . SING O2A HOA2 N N 16 . 35007 ATP 17 . SING O5' C5' N N 17 . 35007 ATP 18 . SING C5' C4' N N 18 . 35007 ATP 19 . SING C5' H5'1 N N 19 . 35007 ATP 20 . SING C5' H5'2 N N 20 . 35007 ATP 21 . SING C4' O4' N N 21 . 35007 ATP 22 . SING C4' C3' N N 22 . 35007 ATP 23 . SING C4' H4' N N 23 . 35007 ATP 24 . SING O4' C1' N N 24 . 35007 ATP 25 . SING C3' O3' N N 25 . 35007 ATP 26 . SING C3' C2' N N 26 . 35007 ATP 27 . SING C3' H3' N N 27 . 35007 ATP 28 . SING O3' HO3' N N 28 . 35007 ATP 29 . SING C2' O2' N N 29 . 35007 ATP 30 . SING C2' C1' N N 30 . 35007 ATP 31 . SING C2' H2' N N 31 . 35007 ATP 32 . SING O2' HO2' N N 32 . 35007 ATP 33 . SING C1' N9 N N 33 . 35007 ATP 34 . SING C1' H1' N N 34 . 35007 ATP 35 . SING N9 C8 Y N 35 . 35007 ATP 36 . SING N9 C4 Y N 36 . 35007 ATP 37 . DOUB C8 N7 Y N 37 . 35007 ATP 38 . SING C8 H8 N N 38 . 35007 ATP 39 . SING N7 C5 Y N 39 . 35007 ATP 40 . SING C5 C6 Y N 40 . 35007 ATP 41 . DOUB C5 C4 Y N 41 . 35007 ATP 42 . SING C6 N6 N N 42 . 35007 ATP 43 . DOUB C6 N1 Y N 43 . 35007 ATP 44 . SING N6 HN61 N N 44 . 35007 ATP 45 . SING N6 HN62 N N 45 . 35007 ATP 46 . SING N1 C2 Y N 46 . 35007 ATP 47 . DOUB C2 N3 Y N 47 . 35007 ATP 48 . SING C2 H2 N N 48 . 35007 ATP 49 . SING N3 C4 Y N 49 . 35007 ATP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 35007 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _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/Mg/q+2 _Chem_comp.Mon_nstd_flag no _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 Mg _Chem_comp.Formula_weight 24.305 _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 PDBJ _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/Mg/q+2 InChI InChI 1.03 35007 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 35007 MG [Mg++] SMILES CACTVS 3.341 35007 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 35007 MG [Mg+2] SMILES ACDLabs 10.04 35007 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 35007 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35007 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 35007 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35007 MG 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 MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 35007 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35007 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.96 mM DNA, 0.8 mM [U-99% 13C; U-99% 15N] HBD, 2.4 mM AppCp, 2.4 mM dGppCp, 10 mM Mg2+, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 2 $entity_2 . . 0.96 . . mM . . . . 35007 1 2 HBD '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 35007 1 3 AppCp 'natural abundance' . . . . . . 2.4 . . mM . . . . 35007 1 4 dGppCp 'natural abundance' . . . . . . 2.4 . . mM . . . . 35007 1 5 Mg2+ 'natural abundance' . . 5 $entity_MG . . 10 . . mM . . . . 35007 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 35007 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM DNA, 1 mM [U-99% 13C; U-99% 15N] HBD, 1.2 mM AppCp, 1.2 mM dGppCp, 10 mM Mg2+, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 35007 2 2 HBD '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 35007 2 3 AppCp 'natural abundance' . . . . . . 1.2 . . mM . . . . 35007 2 4 dGppCp 'natural abundance' . . . . . . 1.2 . . mM . . . . 35007 2 5 Mg2+ 'natural abundance' . . 5 $entity_MG . . 10 . . mM . . . . 35007 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 35007 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10.8 mM DNA, 0.8 mM [U-99% 13C; U-99% 15N] HBD, 1.6 mM AppCp, 1.6 mM dGppCp, 10 mM Mg2+, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 2 $entity_2 . . 10.8 . . mM . . . . 35007 3 2 HBD '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 35007 3 3 AppCp 'natural abundance' . . . . . . 1.6 . . mM . . . . 35007 3 4 dGppCp 'natural abundance' . . . . . . 1.6 . . mM . . . . 35007 3 5 Mg2+ 'natural abundance' . . 5 $entity_MG . . 10 . . mM . . . . 35007 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 35007 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.1 mM DNA, 1 mM [U-99% 13C; U-99% 15N] HBD, 1.2 mM AppCp, 1.2 mM dGppCp, 10 mM Mg2+, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 2 $entity_2 . . 1.1 . . mM . . . . 35007 4 2 HBD '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 35007 4 3 AppCp 'natural abundance' . . . . . . 1.2 . . mM . . . . 35007 4 4 dGppCp 'natural abundance' . . . . . . 1.2 . . mM . . . . 35007 4 5 Mg2+ 'natural abundance' . . 5 $entity_MG . . 10 . . mM . . . . 35007 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 35007 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM DNA, 1 mM HBD, 2 mM AppCp, 2 mM dGppCp, 10 mM Mg2+, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 35007 5 2 HBD 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 35007 5 3 AppCp 'natural abundance' . . . . . . 2 . . mM . . . . 35007 5 4 dGppCp 'natural abundance' . . . . . . 2 . . mM . . . . 35007 5 5 Mg2+ 'natural abundance' . . 5 $entity_MG . . 10 . . mM . . . . 35007 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 35007 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM DNA, 1 mM HBD, 1.2 mM AppCp, 1.2 mM dGppCp, 10 mM Mg2+, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 35007 6 2 HBD 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 35007 6 3 AppCp 'natural abundance' . . . . . . 1.2 . . mM . . . . 35007 6 4 dGppCp 'natural abundance' . . . . . . 1.2 . . mM . . . . 35007 6 5 Mg2+ 'natural abundance' . . 5 $entity_MG . . 10 . . mM . . . . 35007 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 35007 _Sample.ID 7 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.254 mM DNA, 0.231 mM [U-100% 15N; U-80% 2H] pRN1 primase H145A, 0.924 mM AppNHp, 0.924 mM dGppCp, 10 mM Mg2+, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 2 $entity_2 . . 0.254 . . mM . . . . 35007 7 2 dGppCp 'natural abundance' . . . . . . 0.924 . . mM . . . . 35007 7 3 Mg2+ 'natural abundance' . . 5 $entity_MG . . 10 . . mM . . . . 35007 7 4 'pRN1 primase H145A' '[U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.231 . . mM . . . . 35007 7 5 AppNHp 'natural abundance' . . . . . . 0.924 . . mM . . . . 35007 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 35007 _Sample.ID 8 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4 mM DNA, 4 mM HBD, 4 mM AppCp, 4 mM dGppCp, 10 mM Mg2+, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 2 $entity_2 . . 4 . . mM . . . . 35007 8 2 HBD 'natural abundance' . . 1 $entity_1 . . 4 . . mM . . . . 35007 8 3 AppCp 'natural abundance' . . . . . . 4 . . mM . . . . 35007 8 4 dGppCp 'natural abundance' . . . . . . 4 . . mM . . . . 35007 8 5 Mg2+ 'natural abundance' . . 5 $entity_MG . . 10 . . mM . . . . 35007 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 35007 _Sample.ID 9 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details '2.5 mM DNA, 2.3 mM [U-100% 13C; U-100% 15N] pRN1 primase H145A, 4.6 mM AppCp, 4.6 mM dGppCp, 10 mM Mg2+, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 2 $entity_2 . . 2.5 . . mM . . . . 35007 9 2 AppCp 'natural abundance' . . . . . . 4.6 . . mM . . . . 35007 9 3 dGppCp 'natural abundance' . . . . . . 4.6 . . mM . . . . 35007 9 4 Mg2+ 'natural abundance' . . 5 $entity_MG . . 10 . . mM . . . . 35007 9 5 'pRN1 primase H145A' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 2.3 . . mM . . . . 35007 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 35007 _Sample.ID 10 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.254 mM DNA, 0.231 mM [U-15N; U-2H] pRN1 primase, 0.924 mM AppNHp, 0.924 mM dGppCp, 10 mM Mg2+, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 2 $entity_2 . . 0.254 . . mM . . . . 35007 10 2 dGppCp 'natural abundance' . . . . . . 0.924 . . mM . . . . 35007 10 3 Mg2+ 'natural abundance' . . 5 $entity_MG . . 10 . . mM . . . . 35007 10 4 AppNHp 'natural abundance' . . . . . . 0.924 . . mM . . . . 35007 10 5 'pRN1 primase' '[U-15N; U-2H]' . . 1 $entity_1 . . 0.231 . . mM . . . . 35007 10 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 35007 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 35007 1 pH 7.0 . pH 35007 1 pressure 1 . atm 35007 1 temperature 298 . K 35007 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 35007 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 75 . mM 35007 2 pH 7.0 . pH 35007 2 pressure 1 . atm 35007 2 temperature 298 . K 35007 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 35007 _Sample_condition_list.ID 3 _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' 50 . mM 35007 3 pH 7.0 . pH 35007 3 pressure 1 . atm 35007 3 temperature 298 . K 35007 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 35007 _Sample_condition_list.ID 4 _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' 120 . mM 35007 4 pH 7.0 . pH 35007 4 pressure 1 . atm 35007 4 temperature 298 . K 35007 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 35007 _Sample_condition_list.ID 5 _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' 50 . mM 35007 5 pH 7.0 . pH 35007 5 pressure 1 . atm 35007 5 temperature 278 . K 35007 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35007 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.15 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 35007 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35007 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35007 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 35007 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35007 2 'data analysis' . 35007 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35007 _Software.ID 3 _Software.Type . _Software.Name CANDID _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 35007 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 35007 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 35007 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version 20 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 35007 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 35007 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 35007 _Software.ID 5 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 35007 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 35007 5 processing . 35007 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 35007 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 35007 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 35007 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 35007 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 35007 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 35007 _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 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 900 . . . 35007 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 700 . . . 35007 1 3 NMR_spectrometer_3 Bruker 'AVANCE NEO' . 600 . . . 35007 1 4 NMR_spectrometer_4 Bruker 'AVANCE III' . 500 . . . 35007 1 5 NMR_spectrometer_5 Bruker 'AVANCE III' . 850 . . . 35007 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 35007 _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 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 2 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35007 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35007 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35007 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 6 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35007 1 7 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35007 1 8 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35007 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 13 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 14 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 15 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 16 2D-F1fF2f-NOESY no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 17 2D-F2f-NOESY no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 18 3D-13C-aliphatic-HfilteredHedited-NOESY no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 19 3D-13C-aromatic-HfilteredHedited-NOESY no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 20 2D-imino-NOESY no . . . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 21 2D-natural-abundance-Nhsqc no . . . . . . . . . . . . 8 $sample_8 isotropic . . 4 $sample_conditions_4 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 35007 1 22 2D-natural-abundance-Chsqc-aliphatic no . . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35007 1 23 2D-natural-abundance-Chsqc-aromatic no . . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35007 1 24 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 25 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35007 1 26 CHHP no . . . . . . . . . . . . 9 $sample_9 isotropic . . 5 $sample_conditions_5 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 35007 1 27 NHHP no . . . . . . . . . . . . 9 $sample_9 isotropic . . 5 $sample_conditions_5 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 35007 1 28 hPH no . . . . . . . . . . . . 7 $sample_7 isotropic . . 5 $sample_conditions_5 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 35007 1 29 hPH no . . . . . . . . . . . . 10 $sample_10 isotropic . . 5 $sample_conditions_5 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 35007 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 35007 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 35007 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 35007 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 35007 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 35007 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 35007 1 2 '3D HN(CA)CO' . . . 35007 1 3 '3D HN(CO)CA' . . . 35007 1 4 '3D HNCACB' . . . 35007 1 5 '3D CBCA(CO)NH' . . . 35007 1 6 '3D HNCO' . . . 35007 1 7 '3D C(CO)NH' . . . 35007 1 8 '3D H(CCO)NH' . . . 35007 1 9 '3D 1H-15N NOESY' . . . 35007 1 10 '3D 1H-13C NOESY aliphatic' . . . 35007 1 11 '3D 1H-13C NOESY aliphatic' . . . 35007 1 12 '3D 1H-13C NOESY aromatic' . . . 35007 1 13 '3D 1H-13C NOESY aromatic' . . . 35007 1 14 '2D 1H-13C HSQC aromatic' . . . 35007 1 15 '2D 1H-13C HSQC aliphatic' . . . 35007 1 16 2D-F1fF2f-NOESY . . . 35007 1 17 2D-F2f-NOESY . . . 35007 1 18 3D-13C-aliphatic-HfilteredHedited-NOESY . . . 35007 1 19 3D-13C-aromatic-HfilteredHedited-NOESY . . . 35007 1 20 2D-imino-NOESY . . . 35007 1 21 2D-natural-abundance-Nhsqc . . . 35007 1 22 2D-natural-abundance-Chsqc-aliphatic . . . 35007 1 23 2D-natural-abundance-Chsqc-aromatic . . . 35007 1 24 '2D 1H-15N HSQC' . . . 35007 1 25 '2D 1H-15N HSQC' . . . 35007 1 26 CHHP . . . 35007 1 27 NHHP . . . 35007 1 28 hPH . . . 35007 1 29 hPH . . . 35007 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 . 2 . 2 1 1 DC H1' H 1 6.092 0.00 . 1 . . . . A 1 DC H1' . 35007 1 2 . 2 . 2 1 1 DC H2' H 1 1.942 0.01 . 1 . . . . A 1 DC H2' . 35007 1 3 . 2 . 2 1 1 DC H2'' H 1 2.687 0.00 . 1 . . . . A 1 DC H2'' . 35007 1 4 . 2 . 2 1 1 DC H3' H 1 4.997 0.00 . 1 . . . . A 1 DC H3' . 35007 1 5 . 2 . 2 1 1 DC H4' H 1 4.096 0.00 . 1 . . . . A 1 DC H4' . 35007 1 6 . 2 . 2 1 1 DC H5 H 1 5.171 0.00 . 1 . . . . A 1 DC H5 . 35007 1 7 . 2 . 2 1 1 DC H5' H 1 3.838 0.00 . 1 . . . . A 1 DC H5' . 35007 1 8 . 2 . 2 1 1 DC H5'' H 1 3.754 0.00 . 1 . . . . A 1 DC H5'' . 35007 1 9 . 2 . 2 1 1 DC H6 H 1 6.442 0.00 . 1 . . . . A 1 DC H6 . 35007 1 10 . 2 . 2 1 1 DC C1' C 13 87.280 0.00 . 1 . . . . A 1 DC C1' . 35007 1 11 . 2 . 2 2 2 DT H1' H 1 6.497 0.00 . 1 . . . . A 2 DT H1' . 35007 1 12 . 2 . 2 2 2 DT H2' H 1 2.576 0.00 . 1 . . . . A 2 DT H2' . 35007 1 13 . 2 . 2 2 2 DT H2'' H 1 2.629 0.00 . 1 . . . . A 2 DT H2'' . 35007 1 14 . 2 . 2 2 2 DT H3' H 1 4.987 0.00 . 1 . . . . A 2 DT H3' . 35007 1 15 . 2 . 2 2 2 DT H4' H 1 4.604 0.00 . 1 . . . . A 2 DT H4' . 35007 1 16 . 2 . 2 2 2 DT H5' H 1 4.434 0.00 . 1 . . . . A 2 DT H5' . 35007 1 17 . 2 . 2 2 2 DT H5'' H 1 4.237 0.00 . 1 . . . . A 2 DT H5'' . 35007 1 18 . 2 . 2 2 2 DT H6 H 1 7.672 0.00 . 1 . . . . A 2 DT H6 . 35007 1 19 . 2 . 2 2 2 DT H71 H 1 1.960 0.00 . 1 . . . . A 2 DT H71 . 35007 1 20 . 2 . 2 2 2 DT H72 H 1 1.960 0.00 . 1 . . . . A 2 DT H72 . 35007 1 21 . 2 . 2 2 2 DT H73 H 1 1.960 0.00 . 1 . . . . A 2 DT H73 . 35007 1 22 . 2 . 2 2 2 DT C1' C 13 87.914 0.00 . 1 . . . . A 2 DT C1' . 35007 1 23 . 2 . 2 3 3 DG H1 H 1 11.946 0.00 . 1 . . . . A 3 DG H1 . 35007 1 24 . 2 . 2 3 3 DG H1' H 1 5.643 0.00 . 1 . . . . A 3 DG H1' . 35007 1 25 . 2 . 2 3 3 DG H2' H 1 1.518 0.00 . 1 . . . . A 3 DG H2' . 35007 1 26 . 2 . 2 3 3 DG H2'' H 1 2.562 0.00 . 1 . . . . A 3 DG H2'' . 35007 1 27 . 2 . 2 3 3 DG H3' H 1 4.757 0.00 . 1 . . . . A 3 DG H3' . 35007 1 28 . 2 . 2 3 3 DG H4' H 1 4.234 0.00 . 1 . . . . A 3 DG H4' . 35007 1 29 . 2 . 2 3 3 DG H5' H 1 4.098 0.00 . 1 . . . . A 3 DG H5' . 35007 1 30 . 2 . 2 3 3 DG H5'' H 1 3.756 0.00 . 1 . . . . A 3 DG H5'' . 35007 1 31 . 2 . 2 3 3 DG H8 H 1 5.495 0.00 . 1 . . . . A 3 DG H8 . 35007 1 32 . 2 . 2 3 3 DG C1' C 13 87.640 0.00 . 1 . . . . A 3 DG C1' . 35007 1 33 . 2 . 2 3 3 DG N1 N 15 147.179 0.00 . 1 . . . . A 3 DG N1 . 35007 1 34 . 2 . 2 4 4 DT H1' H 1 5.983 0.00 . 1 . . . . A 4 DT H1' . 35007 1 35 . 2 . 2 4 4 DT H2' H 1 0.582 0.00 . 1 . . . . A 4 DT H2' . 35007 1 36 . 2 . 2 4 4 DT H2'' H 1 1.173 0.00 . 1 . . . . A 4 DT H2'' . 35007 1 37 . 2 . 2 4 4 DT H3 H 1 11.128 0.00 . 1 . . . . A 4 DT H3 . 35007 1 38 . 2 . 2 4 4 DT H3' H 1 4.475 0.00 . 1 . . . . A 4 DT H3' . 35007 1 39 . 2 . 2 4 4 DT H4' H 1 4.130 0.00 . 1 . . . . A 4 DT H4' . 35007 1 40 . 2 . 2 4 4 DT H5' H 1 3.977 0.00 . 1 . . . . A 4 DT H5' . 35007 1 41 . 2 . 2 4 4 DT H5'' H 1 3.669 0.00 . 1 . . . . A 4 DT H5'' . 35007 1 42 . 2 . 2 4 4 DT H6 H 1 7.164 0.00 . 1 . . . . A 4 DT H6 . 35007 1 43 . 2 . 2 4 4 DT H71 H 1 1.026 0.00 . 1 . . . . A 4 DT H71 . 35007 1 44 . 2 . 2 4 4 DT H72 H 1 1.026 0.00 . 1 . . . . A 4 DT H72 . 35007 1 45 . 2 . 2 4 4 DT H73 H 1 1.026 0.00 . 1 . . . . A 4 DT H73 . 35007 1 46 . 2 . 2 4 4 DT C1' C 13 84.123 0.00 . 1 . . . . A 4 DT C1' . 35007 1 47 . 2 . 2 4 4 DT N3 N 15 157.466 0.00 . 1 . . . . A 4 DT N3 . 35007 1 48 . 2 . 2 5 5 DG H1 H 1 10.547 0.00 . 1 . . . . A 5 DG H1 . 35007 1 49 . 2 . 2 5 5 DG H1' H 1 4.976 0.00 . 1 . . . . A 5 DG H1' . 35007 1 50 . 2 . 2 5 5 DG H2' H 1 2.134 0.00 . 1 . . . . A 5 DG H2' . 35007 1 51 . 2 . 2 5 5 DG H2'' H 1 1.168 0.00 . 1 . . . . A 5 DG H2'' . 35007 1 52 . 2 . 2 5 5 DG H3' H 1 4.801 0.00 . 1 . . . . A 5 DG H3' . 35007 1 53 . 2 . 2 5 5 DG H4' H 1 4.150 0.00 . 1 . . . . A 5 DG H4' . 35007 1 54 . 2 . 2 5 5 DG H5' H 1 3.994 0.00 . 1 . . . . A 5 DG H5' . 35007 1 55 . 2 . 2 5 5 DG H5'' H 1 3.670 0.00 . 1 . . . . A 5 DG H5'' . 35007 1 56 . 2 . 2 5 5 DG H8 H 1 7.264 0.00 . 1 . . . . A 5 DG H8 . 35007 1 57 . 2 . 2 5 5 DG C1' C 13 85.151 0.00 . 1 . . . . A 5 DG C1' . 35007 1 58 . 2 . 2 5 5 DG N1 N 15 147.033 0.00 . 1 . . . . A 5 DG N1 . 35007 1 59 . 2 . 2 6 6 DC H1' H 1 6.242 0.00 . 1 . . . . A 6 DC H1' . 35007 1 60 . 2 . 2 6 6 DC H2' H 1 2.396 0.00 . 1 . . . . A 6 DC H2' . 35007 1 61 . 2 . 2 6 6 DC H2'' H 1 2.615 0.00 . 1 . . . . A 6 DC H2'' . 35007 1 62 . 2 . 2 6 6 DC H3' H 1 4.745 0.00 . 1 . . . . A 6 DC H3' . 35007 1 63 . 2 . 2 6 6 DC H4' H 1 4.423 0.00 . 1 . . . . A 6 DC H4' . 35007 1 64 . 2 . 2 6 6 DC H5 H 1 6.058 0.00 . 1 . . . . A 6 DC H5 . 35007 1 65 . 2 . 2 6 6 DC H5' H 1 4.156 0.00 . 2 . . . . A 6 DC H5' . 35007 1 66 . 2 . 2 6 6 DC H5'' H 1 4.156 0.00 . 2 . . . . A 6 DC H5'' . 35007 1 67 . 2 . 2 6 6 DC H6 H 1 7.808 0.00 . 1 . . . . A 6 DC H6 . 35007 1 68 . 2 . 2 6 6 DC C5 C 13 98.813 0.00 . 1 . . . . A 6 DC C5 . 35007 1 69 . 2 . 2 7 7 DT H1' H 1 6.212 0.00 . 1 . . . . A 7 DT H1' . 35007 1 70 . 2 . 2 7 7 DT H2' H 1 2.308 0.00 . 1 . . . . A 7 DT H2' . 35007 1 71 . 2 . 2 7 7 DT H2'' H 1 2.478 0.00 . 1 . . . . A 7 DT H2'' . 35007 1 72 . 2 . 2 7 7 DT H3' H 1 4.875 0.00 . 1 . . . . A 7 DT H3' . 35007 1 73 . 2 . 2 7 7 DT H4' H 1 4.345 0.00 . 1 . . . . A 7 DT H4' . 35007 1 74 . 2 . 2 7 7 DT H5' H 1 4.144 0.00 . 2 . . . . A 7 DT H5' . 35007 1 75 . 2 . 2 7 7 DT H5'' H 1 4.144 0.00 . 2 . . . . A 7 DT H5'' . 35007 1 76 . 2 . 2 7 7 DT H6 H 1 7.586 0.00 . 1 . . . . A 7 DT H6 . 35007 1 77 . 2 . 2 7 7 DT H71 H 1 1.823 0.00 . 1 . . . . A 7 DT H71 . 35007 1 78 . 2 . 2 7 7 DT H72 H 1 1.823 0.00 . 1 . . . . A 7 DT H72 . 35007 1 79 . 2 . 2 7 7 DT H73 H 1 1.823 0.00 . 1 . . . . A 7 DT H73 . 35007 1 80 . 2 . 2 7 7 DT C1' C 13 87.524 0.00 . 1 . . . . A 7 DT C1' . 35007 1 81 . 2 . 2 8 8 DC H1' H 1 6.151 0.00 . 1 . . . . A 8 DC H1' . 35007 1 82 . 2 . 2 8 8 DC H2' H 1 1.892 0.00 . 1 . . . . A 8 DC H2' . 35007 1 83 . 2 . 2 8 8 DC H2'' H 1 2.353 0.00 . 1 . . . . A 8 DC H2'' . 35007 1 84 . 2 . 2 8 8 DC H3' H 1 4.790 0.00 . 1 . . . . A 8 DC H3' . 35007 1 85 . 2 . 2 8 8 DC H4' H 1 4.215 0.00 . 1 . . . . A 8 DC H4' . 35007 1 86 . 2 . 2 8 8 DC H5 H 1 6.028 0.00 . 1 . . . . A 8 DC H5 . 35007 1 87 . 2 . 2 8 8 DC H5' H 1 4.031 0.00 . 2 . . . . A 8 DC H5' . 35007 1 88 . 2 . 2 8 8 DC H5'' H 1 4.031 0.00 . 2 . . . . A 8 DC H5'' . 35007 1 89 . 2 . 2 8 8 DC H6 H 1 7.664 0.00 . 1 . . . . A 8 DC H6 . 35007 1 90 . 2 . 2 8 8 DC C1' C 13 88.143 0.00 . 1 . . . . A 8 DC C1' . 35007 1 91 . 2 . 2 8 8 DC C5 C 13 98.969 0.00 . 1 . . . . A 8 DC C5 . 35007 1 92 . 2 . 2 9 9 DA H1' H 1 6.402 0.00 . 1 . . . . A 9 DA H1' . 35007 1 93 . 2 . 2 9 9 DA H2 H 1 8.157 0.00 . 1 . . . . A 9 DA H2 . 35007 1 94 . 2 . 2 9 9 DA H2' H 1 2.771 0.00 . 1 . . . . A 9 DA H2' . 35007 1 95 . 2 . 2 9 9 DA H2'' H 1 2.519 0.00 . 1 . . . . A 9 DA H2'' . 35007 1 96 . 2 . 2 9 9 DA H3' H 1 4.741 0.00 . 1 . . . . A 9 DA H3' . 35007 1 97 . 2 . 2 9 9 DA H4' H 1 4.248 0.00 . 1 . . . . A 9 DA H4' . 35007 1 98 . 2 . 2 9 9 DA H5' H 1 4.107 0.00 . 2 . . . . A 9 DA H5' . 35007 1 99 . 2 . 2 9 9 DA H5'' H 1 4.107 0.00 . 2 . . . . A 9 DA H5'' . 35007 1 100 . 2 . 2 9 9 DA H8 H 1 8.389 0.00 . 1 . . . . A 9 DA H8 . 35007 1 101 . 2 . 2 9 9 DA C1' C 13 85.870 0.00 . 1 . . . . A 9 DA C1' . 35007 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 35007 _Assigned_chem_shift_list.ID 2 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 35007 2 2 '3D HN(CA)CO' . . . 35007 2 3 '3D HN(CO)CA' . . . 35007 2 4 '3D HNCACB' . . . 35007 2 5 '3D CBCA(CO)NH' . . . 35007 2 6 '3D HNCO' . . . 35007 2 7 '3D C(CO)NH' . . . 35007 2 8 '3D H(CCO)NH' . . . 35007 2 9 '3D 1H-15N NOESY' . . . 35007 2 10 '3D 1H-13C NOESY aliphatic' . . . 35007 2 11 '3D 1H-13C NOESY aliphatic' . . . 35007 2 12 '3D 1H-13C NOESY aromatic' . . . 35007 2 13 '3D 1H-13C NOESY aromatic' . . . 35007 2 14 '2D 1H-13C HSQC aromatic' . . . 35007 2 15 '2D 1H-13C HSQC aliphatic' . . . 35007 2 16 2D-F1fF2f-NOESY . . . 35007 2 17 2D-F2f-NOESY . . . 35007 2 18 3D-13C-aliphatic-HfilteredHedited-NOESY . . . 35007 2 19 3D-13C-aromatic-HfilteredHedited-NOESY . . . 35007 2 20 2D-imino-NOESY . . . 35007 2 21 2D-natural-abundance-Nhsqc . . . 35007 2 22 2D-natural-abundance-Chsqc-aliphatic . . . 35007 2 23 2D-natural-abundance-Chsqc-aromatic . . . 35007 2 24 '2D 1H-15N HSQC' . . . 35007 2 25 '2D 1H-15N HSQC' . . . 35007 2 26 CHHP . . . 35007 2 27 NHHP . . . 35007 2 28 hPH . . . 35007 2 29 hPH . . . 35007 2 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 1 1 GLY HA2 H 1 3.900 0.00 . 1 . . . . B 253 GLY HA2 . 35007 2 2 . 1 . 1 1 1 GLY HA3 H 1 3.884 0.01 . 1 . . . . B 253 GLY HA3 . 35007 2 3 . 1 . 1 2 2 HIS HA H 1 4.705 0.00 . 1 . . . . B 254 HIS HA . 35007 2 4 . 1 . 1 2 2 HIS HB2 H 1 3.223 0.00 . 1 . . . . B 254 HIS HB2 . 35007 2 5 . 1 . 1 2 2 HIS HB3 H 1 3.164 0.00 . 1 . . . . B 254 HIS HB3 . 35007 2 6 . 1 . 1 2 2 HIS HD2 H 1 7.132 0.01 . 1 . . . . B 254 HIS HD2 . 35007 2 7 . 1 . 1 2 2 HIS HE1 H 1 8.104 0.00 . 1 . . . . B 254 HIS HE1 . 35007 2 8 . 1 . 1 2 2 HIS C C 13 174.771 0.01 . 1 . . . . B 254 HIS C . 35007 2 9 . 1 . 1 2 2 HIS CA C 13 56.067 0.05 . 1 . . . . B 254 HIS CA . 35007 2 10 . 1 . 1 2 2 HIS CB C 13 30.296 0.02 . 1 . . . . B 254 HIS CB . 35007 2 11 . 1 . 1 2 2 HIS CD2 C 13 120.362 0.00 . 1 . . . . B 254 HIS CD2 . 35007 2 12 . 1 . 1 2 2 HIS CE1 C 13 137.911 0.00 . 1 . . . . B 254 HIS CE1 . 35007 2 13 . 1 . 1 3 3 MET H H 1 8.385 0.00 . 1 . . . . B 255 MET H . 35007 2 14 . 1 . 1 3 3 MET HA H 1 4.551 0.02 . 1 . . . . B 255 MET HA . 35007 2 15 . 1 . 1 3 3 MET HB2 H 1 2.003 0.02 . 2 . . . . B 255 MET HB2 . 35007 2 16 . 1 . 1 3 3 MET HB3 H 1 2.003 0.02 . 2 . . . . B 255 MET HB3 . 35007 2 17 . 1 . 1 3 3 MET HG2 H 1 2.542 0.01 . 2 . . . . B 255 MET HG2 . 35007 2 18 . 1 . 1 3 3 MET HG3 H 1 2.542 0.01 . 2 . . . . B 255 MET HG3 . 35007 2 19 . 1 . 1 3 3 MET HE1 H 1 2.092 0.01 . 1 . . . . B 255 MET HE1 . 35007 2 20 . 1 . 1 3 3 MET HE2 H 1 2.092 0.01 . 1 . . . . B 255 MET HE2 . 35007 2 21 . 1 . 1 3 3 MET HE3 H 1 2.092 0.01 . 1 . . . . B 255 MET HE3 . 35007 2 22 . 1 . 1 3 3 MET C C 13 175.775 0.01 . 1 . . . . B 255 MET C . 35007 2 23 . 1 . 1 3 3 MET CA C 13 55.770 0.02 . 1 . . . . B 255 MET CA . 35007 2 24 . 1 . 1 3 3 MET CB C 13 33.291 0.01 . 1 . . . . B 255 MET CB . 35007 2 25 . 1 . 1 3 3 MET CG C 13 32.027 0.03 . 1 . . . . B 255 MET CG . 35007 2 26 . 1 . 1 3 3 MET CE C 13 16.958 0.03 . 1 . . . . B 255 MET CE . 35007 2 27 . 1 . 1 3 3 MET N N 15 121.846 0.02 . 1 . . . . B 255 MET N . 35007 2 28 . 1 . 1 4 4 THR H H 1 8.323 0.01 . 1 . . . . B 256 THR H . 35007 2 29 . 1 . 1 4 4 THR HA H 1 4.465 0.01 . 1 . . . . B 256 THR HA . 35007 2 30 . 1 . 1 4 4 THR HB H 1 4.444 0.00 . 1 . . . . B 256 THR HB . 35007 2 31 . 1 . 1 4 4 THR HG21 H 1 1.282 0.00 . 1 . . . . B 256 THR HG21 . 35007 2 32 . 1 . 1 4 4 THR HG22 H 1 1.282 0.00 . 1 . . . . B 256 THR HG22 . 35007 2 33 . 1 . 1 4 4 THR HG23 H 1 1.282 0.00 . 1 . . . . B 256 THR HG23 . 35007 2 34 . 1 . 1 4 4 THR C C 13 174.809 0.01 . 1 . . . . B 256 THR C . 35007 2 35 . 1 . 1 4 4 THR CA C 13 61.473 0.07 . 1 . . . . B 256 THR CA . 35007 2 36 . 1 . 1 4 4 THR CB C 13 70.694 0.04 . 1 . . . . B 256 THR CB . 35007 2 37 . 1 . 1 4 4 THR CG2 C 13 21.731 0.04 . 1 . . . . B 256 THR CG2 . 35007 2 38 . 1 . 1 4 4 THR N N 15 115.594 0.01 . 1 . . . . B 256 THR N . 35007 2 39 . 1 . 1 5 5 VAL H H 1 8.426 0.01 . 1 . . . . B 257 VAL H . 35007 2 40 . 1 . 1 5 5 VAL HA H 1 4.042 0.01 . 1 . . . . B 257 VAL HA . 35007 2 41 . 1 . 1 5 5 VAL HB H 1 2.164 0.01 . 1 . . . . B 257 VAL HB . 35007 2 42 . 1 . 1 5 5 VAL HG11 H 1 1.013 0.02 . 2 . . . . B 257 VAL HG11 . 35007 2 43 . 1 . 1 5 5 VAL HG12 H 1 1.013 0.02 . 2 . . . . B 257 VAL HG12 . 35007 2 44 . 1 . 1 5 5 VAL HG13 H 1 1.013 0.02 . 2 . . . . B 257 VAL HG13 . 35007 2 45 . 1 . 1 5 5 VAL HG21 H 1 1.013 0.02 . 2 . . . . B 257 VAL HG21 . 35007 2 46 . 1 . 1 5 5 VAL HG22 H 1 1.013 0.02 . 2 . . . . B 257 VAL HG22 . 35007 2 47 . 1 . 1 5 5 VAL HG23 H 1 1.013 0.02 . 2 . . . . B 257 VAL HG23 . 35007 2 48 . 1 . 1 5 5 VAL C C 13 177.025 0.01 . 1 . . . . B 257 VAL C . 35007 2 49 . 1 . 1 5 5 VAL CA C 13 64.380 0.08 . 1 . . . . B 257 VAL CA . 35007 2 50 . 1 . 1 5 5 VAL CB C 13 32.228 0.04 . 1 . . . . B 257 VAL CB . 35007 2 51 . 1 . 1 5 5 VAL CG1 C 13 21.133 0.03 . 1 . . . . B 257 VAL CG1 . 35007 2 52 . 1 . 1 5 5 VAL N N 15 121.497 0.01 . 1 . . . . B 257 VAL N . 35007 2 53 . 1 . 1 6 6 VAL H H 1 7.975 0.00 . 1 . . . . B 258 VAL H . 35007 2 54 . 1 . 1 6 6 VAL HA H 1 4.013 0.01 . 1 . . . . B 258 VAL HA . 35007 2 55 . 1 . 1 6 6 VAL HB H 1 2.049 0.00 . 1 . . . . B 258 VAL HB . 35007 2 56 . 1 . 1 6 6 VAL HG11 H 1 0.981 0.01 . 1 . . . . B 258 VAL HG11 . 35007 2 57 . 1 . 1 6 6 VAL HG12 H 1 0.981 0.01 . 1 . . . . B 258 VAL HG12 . 35007 2 58 . 1 . 1 6 6 VAL HG13 H 1 0.981 0.01 . 1 . . . . B 258 VAL HG13 . 35007 2 59 . 1 . 1 6 6 VAL HG21 H 1 1.051 0.01 . 1 . . . . B 258 VAL HG21 . 35007 2 60 . 1 . 1 6 6 VAL HG22 H 1 1.051 0.01 . 1 . . . . B 258 VAL HG22 . 35007 2 61 . 1 . 1 6 6 VAL HG23 H 1 1.051 0.01 . 1 . . . . B 258 VAL HG23 . 35007 2 62 . 1 . 1 6 6 VAL C C 13 177.079 0.02 . 1 . . . . B 258 VAL C . 35007 2 63 . 1 . 1 6 6 VAL CA C 13 64.092 0.07 . 1 . . . . B 258 VAL CA . 35007 2 64 . 1 . 1 6 6 VAL CB C 13 32.377 0.06 . 1 . . . . B 258 VAL CB . 35007 2 65 . 1 . 1 6 6 VAL CG1 C 13 21.064 0.05 . 1 . . . . B 258 VAL CG1 . 35007 2 66 . 1 . 1 6 6 VAL CG2 C 13 21.452 0.03 . 1 . . . . B 258 VAL CG2 . 35007 2 67 . 1 . 1 6 6 VAL N N 15 122.261 0.01 . 1 . . . . B 258 VAL N . 35007 2 68 . 1 . 1 7 7 GLU H H 1 8.219 0.00 . 1 . . . . B 259 GLU H . 35007 2 69 . 1 . 1 7 7 GLU HA H 1 4.282 0.01 . 1 . . . . B 259 GLU HA . 35007 2 70 . 1 . 1 7 7 GLU HB2 H 1 2.153 0.01 . 2 . . . . B 259 GLU HB2 . 35007 2 71 . 1 . 1 7 7 GLU HB3 H 1 2.153 0.01 . 2 . . . . B 259 GLU HB3 . 35007 2 72 . 1 . 1 7 7 GLU HG2 H 1 2.374 0.00 . 2 . . . . B 259 GLU HG2 . 35007 2 73 . 1 . 1 7 7 GLU HG3 H 1 2.374 0.00 . 2 . . . . B 259 GLU HG3 . 35007 2 74 . 1 . 1 7 7 GLU C C 13 178.652 0.01 . 1 . . . . B 259 GLU C . 35007 2 75 . 1 . 1 7 7 GLU CA C 13 57.844 0.05 . 1 . . . . B 259 GLU CA . 35007 2 76 . 1 . 1 7 7 GLU CB C 13 29.850 0.05 . 1 . . . . B 259 GLU CB . 35007 2 77 . 1 . 1 7 7 GLU CG C 13 36.948 0.06 . 1 . . . . B 259 GLU CG . 35007 2 78 . 1 . 1 7 7 GLU N N 15 123.159 0.02 . 1 . . . . B 259 GLU N . 35007 2 79 . 1 . 1 8 8 PHE H H 1 8.738 0.01 . 1 . . . . B 260 PHE H . 35007 2 80 . 1 . 1 8 8 PHE HA H 1 4.396 0.00 . 1 . . . . B 260 PHE HA . 35007 2 81 . 1 . 1 8 8 PHE HB2 H 1 3.233 0.04 . 1 . . . . B 260 PHE HB2 . 35007 2 82 . 1 . 1 8 8 PHE HB3 H 1 3.144 0.04 . 1 . . . . B 260 PHE HB3 . 35007 2 83 . 1 . 1 8 8 PHE HD1 H 1 7.248 0.01 . 3 . . . . B 260 PHE HD1 . 35007 2 84 . 1 . 1 8 8 PHE HD2 H 1 7.248 0.01 . 3 . . . . B 260 PHE HD2 . 35007 2 85 . 1 . 1 8 8 PHE HE1 H 1 7.118 0.01 . 3 . . . . B 260 PHE HE1 . 35007 2 86 . 1 . 1 8 8 PHE HE2 H 1 7.118 0.01 . 3 . . . . B 260 PHE HE2 . 35007 2 87 . 1 . 1 8 8 PHE HZ H 1 7.032 0.00 . 1 . . . . B 260 PHE HZ . 35007 2 88 . 1 . 1 8 8 PHE C C 13 176.425 0.01 . 1 . . . . B 260 PHE C . 35007 2 89 . 1 . 1 8 8 PHE CA C 13 60.890 0.09 . 1 . . . . B 260 PHE CA . 35007 2 90 . 1 . 1 8 8 PHE CB C 13 38.801 0.05 . 1 . . . . B 260 PHE CB . 35007 2 91 . 1 . 1 8 8 PHE CD1 C 13 132.256 0.01 . 1 . . . . B 260 PHE CD1 . 35007 2 92 . 1 . 1 8 8 PHE CE2 C 13 130.474 0.02 . 1 . . . . B 260 PHE CE2 . 35007 2 93 . 1 . 1 8 8 PHE CZ C 13 128.753 0.03 . 1 . . . . B 260 PHE CZ . 35007 2 94 . 1 . 1 8 8 PHE N N 15 122.609 0.02 . 1 . . . . B 260 PHE N . 35007 2 95 . 1 . 1 9 9 GLU H H 1 8.506 0.01 . 1 . . . . B 261 GLU H . 35007 2 96 . 1 . 1 9 9 GLU HA H 1 3.969 0.01 . 1 . . . . B 261 GLU HA . 35007 2 97 . 1 . 1 9 9 GLU HB2 H 1 2.058 0.00 . 1 . . . . B 261 GLU HB2 . 35007 2 98 . 1 . 1 9 9 GLU HB3 H 1 2.192 0.01 . 1 . . . . B 261 GLU HB3 . 35007 2 99 . 1 . 1 9 9 GLU HG2 H 1 2.402 0.01 . 2 . . . . B 261 GLU HG2 . 35007 2 100 . 1 . 1 9 9 GLU HG3 H 1 2.402 0.01 . 2 . . . . B 261 GLU HG3 . 35007 2 101 . 1 . 1 9 9 GLU C C 13 178.857 0.00 . 1 . . . . B 261 GLU C . 35007 2 102 . 1 . 1 9 9 GLU CA C 13 59.374 0.05 . 1 . . . . B 261 GLU CA . 35007 2 103 . 1 . 1 9 9 GLU CB C 13 28.886 0.06 . 1 . . . . B 261 GLU CB . 35007 2 104 . 1 . 1 9 9 GLU CG C 13 36.025 0.04 . 1 . . . . B 261 GLU CG . 35007 2 105 . 1 . 1 9 9 GLU N N 15 118.680 0.02 . 1 . . . . B 261 GLU N . 35007 2 106 . 1 . 1 10 10 GLU H H 1 7.671 0.01 . 1 . . . . B 262 GLU H . 35007 2 107 . 1 . 1 10 10 GLU HA H 1 4.061 0.00 . 1 . . . . B 262 GLU HA . 35007 2 108 . 1 . 1 10 10 GLU HB2 H 1 2.110 0.00 . 2 . . . . B 262 GLU HB2 . 35007 2 109 . 1 . 1 10 10 GLU HB3 H 1 2.110 0.00 . 2 . . . . B 262 GLU HB3 . 35007 2 110 . 1 . 1 10 10 GLU HG2 H 1 2.311 0.01 . 1 . . . . B 262 GLU HG2 . 35007 2 111 . 1 . 1 10 10 GLU HG3 H 1 2.395 0.01 . 1 . . . . B 262 GLU HG3 . 35007 2 112 . 1 . 1 10 10 GLU C C 13 179.095 0.01 . 1 . . . . B 262 GLU C . 35007 2 113 . 1 . 1 10 10 GLU CA C 13 58.784 0.06 . 1 . . . . B 262 GLU CA . 35007 2 114 . 1 . 1 10 10 GLU CB C 13 29.225 0.08 . 1 . . . . B 262 GLU CB . 35007 2 115 . 1 . 1 10 10 GLU CG C 13 36.147 0.06 . 1 . . . . B 262 GLU CG . 35007 2 116 . 1 . 1 10 10 GLU N N 15 117.782 0.01 . 1 . . . . B 262 GLU N . 35007 2 117 . 1 . 1 11 11 LEU H H 1 7.732 0.00 . 1 . . . . B 263 LEU H . 35007 2 118 . 1 . 1 11 11 LEU HA H 1 4.155 0.00 . 1 . . . . B 263 LEU HA . 35007 2 119 . 1 . 1 11 11 LEU HB2 H 1 1.542 0.00 . 1 . . . . B 263 LEU HB2 . 35007 2 120 . 1 . 1 11 11 LEU HB3 H 1 1.814 0.01 . 1 . . . . B 263 LEU HB3 . 35007 2 121 . 1 . 1 11 11 LEU HG H 1 0.980 0.10 . 1 . . . . B 263 LEU HG . 35007 2 122 . 1 . 1 11 11 LEU HD11 H 1 0.866 0.00 . 1 . . . . B 263 LEU HD11 . 35007 2 123 . 1 . 1 11 11 LEU HD12 H 1 0.866 0.00 . 1 . . . . B 263 LEU HD12 . 35007 2 124 . 1 . 1 11 11 LEU HD13 H 1 0.866 0.00 . 1 . . . . B 263 LEU HD13 . 35007 2 125 . 1 . 1 11 11 LEU HD21 H 1 0.933 0.00 . 1 . . . . B 263 LEU HD21 . 35007 2 126 . 1 . 1 11 11 LEU HD22 H 1 0.933 0.00 . 1 . . . . B 263 LEU HD22 . 35007 2 127 . 1 . 1 11 11 LEU HD23 H 1 0.933 0.00 . 1 . . . . B 263 LEU HD23 . 35007 2 128 . 1 . 1 11 11 LEU C C 13 177.854 0.01 . 1 . . . . B 263 LEU C . 35007 2 129 . 1 . 1 11 11 LEU CA C 13 57.610 0.05 . 1 . . . . B 263 LEU CA . 35007 2 130 . 1 . 1 11 11 LEU CB C 13 41.047 0.06 . 1 . . . . B 263 LEU CB . 35007 2 131 . 1 . 1 11 11 LEU CG C 13 26.365 0.03 . 1 . . . . B 263 LEU CG . 35007 2 132 . 1 . 1 11 11 LEU CD1 C 13 23.062 0.02 . 1 . . . . B 263 LEU CD1 . 35007 2 133 . 1 . 1 11 11 LEU N N 15 122.898 0.01 . 1 . . . . B 263 LEU N . 35007 2 134 . 1 . 1 12 12 ARG H H 1 8.678 0.02 . 1 . . . . B 264 ARG H . 35007 2 135 . 1 . 1 12 12 ARG HA H 1 3.294 0.01 . 1 . . . . B 264 ARG HA . 35007 2 136 . 1 . 1 12 12 ARG HB2 H 1 1.584 0.01 . 1 . . . . B 264 ARG HB2 . 35007 2 137 . 1 . 1 12 12 ARG HB3 H 1 1.210 0.02 . 1 . . . . B 264 ARG HB3 . 35007 2 138 . 1 . 1 12 12 ARG HG2 H 1 1.411 0.05 . 1 . . . . B 264 ARG HG2 . 35007 2 139 . 1 . 1 12 12 ARG HG3 H 1 1.270 0.01 . 1 . . . . B 264 ARG HG3 . 35007 2 140 . 1 . 1 12 12 ARG HD2 H 1 3.095 0.02 . 1 . . . . B 264 ARG HD2 . 35007 2 141 . 1 . 1 12 12 ARG HD3 H 1 3.162 0.00 . 1 . . . . B 264 ARG HD3 . 35007 2 142 . 1 . 1 12 12 ARG HE H 1 7.826 0.00 . 1 . . . . B 264 ARG HE . 35007 2 143 . 1 . 1 12 12 ARG C C 13 177.268 0.01 . 1 . . . . B 264 ARG C . 35007 2 144 . 1 . 1 12 12 ARG CA C 13 60.277 0.08 . 1 . . . . B 264 ARG CA . 35007 2 145 . 1 . 1 12 12 ARG CB C 13 29.328 0.06 . 1 . . . . B 264 ARG CB . 35007 2 146 . 1 . 1 12 12 ARG CG C 13 27.185 0.06 . 1 . . . . B 264 ARG CG . 35007 2 147 . 1 . 1 12 12 ARG CD C 13 43.002 0.07 . 1 . . . . B 264 ARG CD . 35007 2 148 . 1 . 1 12 12 ARG CZ C 13 159.677 0.00 . 1 . . . . B 264 ARG CZ . 35007 2 149 . 1 . 1 12 12 ARG N N 15 118.882 0.02 . 1 . . . . B 264 ARG N . 35007 2 150 . 1 . 1 12 12 ARG NE N 15 83.523 0.01 . 1 . . . . B 264 ARG NE . 35007 2 151 . 1 . 1 13 13 LYS H H 1 7.422 0.01 . 1 . . . . B 265 LYS H . 35007 2 152 . 1 . 1 13 13 LYS HA H 1 3.808 0.00 . 1 . . . . B 265 LYS HA . 35007 2 153 . 1 . 1 13 13 LYS HB2 H 1 1.818 0.00 . 1 . . . . B 265 LYS HB2 . 35007 2 154 . 1 . 1 13 13 LYS HB3 H 1 1.882 0.00 . 1 . . . . B 265 LYS HB3 . 35007 2 155 . 1 . 1 13 13 LYS HG2 H 1 1.386 0.00 . 1 . . . . B 265 LYS HG2 . 35007 2 156 . 1 . 1 13 13 LYS HG3 H 1 1.684 0.00 . 1 . . . . B 265 LYS HG3 . 35007 2 157 . 1 . 1 13 13 LYS HD2 H 1 1.701 0.01 . 2 . . . . B 265 LYS HD2 . 35007 2 158 . 1 . 1 13 13 LYS HD3 H 1 1.701 0.01 . 2 . . . . B 265 LYS HD3 . 35007 2 159 . 1 . 1 13 13 LYS HE2 H 1 2.954 0.01 . 2 . . . . B 265 LYS HE2 . 35007 2 160 . 1 . 1 13 13 LYS HE3 H 1 2.954 0.01 . 2 . . . . B 265 LYS HE3 . 35007 2 161 . 1 . 1 13 13 LYS C C 13 179.160 0.01 . 1 . . . . B 265 LYS C . 35007 2 162 . 1 . 1 13 13 LYS CA C 13 59.931 0.06 . 1 . . . . B 265 LYS CA . 35007 2 163 . 1 . 1 13 13 LYS CB C 13 32.552 0.06 . 1 . . . . B 265 LYS CB . 35007 2 164 . 1 . 1 13 13 LYS CG C 13 25.598 0.02 . 1 . . . . B 265 LYS CG . 35007 2 165 . 1 . 1 13 13 LYS CD C 13 29.628 0.03 . 1 . . . . B 265 LYS CD . 35007 2 166 . 1 . 1 13 13 LYS CE C 13 42.035 0.03 . 1 . . . . B 265 LYS CE . 35007 2 167 . 1 . 1 13 13 LYS N N 15 115.529 0.02 . 1 . . . . B 265 LYS N . 35007 2 168 . 1 . 1 14 14 GLU H H 1 7.395 0.00 . 1 . . . . B 266 GLU H . 35007 2 169 . 1 . 1 14 14 GLU HA H 1 3.985 0.01 . 1 . . . . B 266 GLU HA . 35007 2 170 . 1 . 1 14 14 GLU HB2 H 1 2.106 0.00 . 2 . . . . B 266 GLU HB2 . 35007 2 171 . 1 . 1 14 14 GLU HB3 H 1 2.106 0.00 . 2 . . . . B 266 GLU HB3 . 35007 2 172 . 1 . 1 14 14 GLU HG2 H 1 2.168 0.03 . 1 . . . . B 266 GLU HG2 . 35007 2 173 . 1 . 1 14 14 GLU HG3 H 1 2.280 0.00 . 1 . . . . B 266 GLU HG3 . 35007 2 174 . 1 . 1 14 14 GLU C C 13 177.990 0.01 . 1 . . . . B 266 GLU C . 35007 2 175 . 1 . 1 14 14 GLU CA C 13 58.913 0.09 . 1 . . . . B 266 GLU CA . 35007 2 176 . 1 . 1 14 14 GLU CB C 13 29.338 0.14 . 1 . . . . B 266 GLU CB . 35007 2 177 . 1 . 1 14 14 GLU CG C 13 35.670 0.01 . 1 . . . . B 266 GLU CG . 35007 2 178 . 1 . 1 14 14 GLU N N 15 120.545 0.02 . 1 . . . . B 266 GLU N . 35007 2 179 . 1 . 1 15 15 LEU H H 1 8.302 0.00 . 1 . . . . B 267 LEU H . 35007 2 180 . 1 . 1 15 15 LEU HA H 1 3.265 0.01 . 1 . . . . B 267 LEU HA . 35007 2 181 . 1 . 1 15 15 LEU HB2 H 1 1.877 0.01 . 1 . . . . B 267 LEU HB2 . 35007 2 182 . 1 . 1 15 15 LEU HB3 H 1 1.503 0.01 . 1 . . . . B 267 LEU HB3 . 35007 2 183 . 1 . 1 15 15 LEU HG H 1 1.265 0.00 . 1 . . . . B 267 LEU HG . 35007 2 184 . 1 . 1 15 15 LEU HD11 H 1 -0.330 0.00 . 1 . . . . B 267 LEU HD11 . 35007 2 185 . 1 . 1 15 15 LEU HD12 H 1 -0.330 0.00 . 1 . . . . B 267 LEU HD12 . 35007 2 186 . 1 . 1 15 15 LEU HD13 H 1 -0.330 0.00 . 1 . . . . B 267 LEU HD13 . 35007 2 187 . 1 . 1 15 15 LEU HD21 H 1 0.489 0.01 . 1 . . . . B 267 LEU HD21 . 35007 2 188 . 1 . 1 15 15 LEU HD22 H 1 0.489 0.01 . 1 . . . . B 267 LEU HD22 . 35007 2 189 . 1 . 1 15 15 LEU HD23 H 1 0.489 0.01 . 1 . . . . B 267 LEU HD23 . 35007 2 190 . 1 . 1 15 15 LEU C C 13 180.832 0.01 . 1 . . . . B 267 LEU C . 35007 2 191 . 1 . 1 15 15 LEU CA C 13 57.592 0.06 . 1 . . . . B 267 LEU CA . 35007 2 192 . 1 . 1 15 15 LEU CB C 13 39.321 0.05 . 1 . . . . B 267 LEU CB . 35007 2 193 . 1 . 1 15 15 LEU CG C 13 26.162 0.04 . 1 . . . . B 267 LEU CG . 35007 2 194 . 1 . 1 15 15 LEU CD1 C 13 20.287 0.01 . 1 . . . . B 267 LEU CD1 . 35007 2 195 . 1 . 1 15 15 LEU CD2 C 13 25.777 0.01 . 1 . . . . B 267 LEU CD2 . 35007 2 196 . 1 . 1 15 15 LEU N N 15 118.752 0.01 . 1 . . . . B 267 LEU N . 35007 2 197 . 1 . 1 16 16 VAL H H 1 8.538 0.01 . 1 . . . . B 268 VAL H . 35007 2 198 . 1 . 1 16 16 VAL HA H 1 3.429 0.00 . 1 . . . . B 268 VAL HA . 35007 2 199 . 1 . 1 16 16 VAL HB H 1 2.074 0.00 . 1 . . . . B 268 VAL HB . 35007 2 200 . 1 . 1 16 16 VAL HG11 H 1 0.957 0.00 . 1 . . . . B 268 VAL HG11 . 35007 2 201 . 1 . 1 16 16 VAL HG12 H 1 0.957 0.00 . 1 . . . . B 268 VAL HG12 . 35007 2 202 . 1 . 1 16 16 VAL HG13 H 1 0.957 0.00 . 1 . . . . B 268 VAL HG13 . 35007 2 203 . 1 . 1 16 16 VAL HG21 H 1 1.038 0.00 . 1 . . . . B 268 VAL HG21 . 35007 2 204 . 1 . 1 16 16 VAL HG22 H 1 1.038 0.00 . 1 . . . . B 268 VAL HG22 . 35007 2 205 . 1 . 1 16 16 VAL HG23 H 1 1.038 0.00 . 1 . . . . B 268 VAL HG23 . 35007 2 206 . 1 . 1 16 16 VAL C C 13 178.258 0.00 . 1 . . . . B 268 VAL C . 35007 2 207 . 1 . 1 16 16 VAL CA C 13 67.274 0.05 . 1 . . . . B 268 VAL CA . 35007 2 208 . 1 . 1 16 16 VAL CB C 13 31.471 0.04 . 1 . . . . B 268 VAL CB . 35007 2 209 . 1 . 1 16 16 VAL CG1 C 13 21.240 0.05 . 1 . . . . B 268 VAL CG1 . 35007 2 210 . 1 . 1 16 16 VAL CG2 C 13 23.204 0.02 . 1 . . . . B 268 VAL CG2 . 35007 2 211 . 1 . 1 16 16 VAL N N 15 119.295 0.04 . 1 . . . . B 268 VAL N . 35007 2 212 . 1 . 1 17 17 LYS H H 1 7.449 0.01 . 1 . . . . B 269 LYS H . 35007 2 213 . 1 . 1 17 17 LYS HA H 1 4.064 0.00 . 1 . . . . B 269 LYS HA . 35007 2 214 . 1 . 1 17 17 LYS HB2 H 1 1.573 0.03 . 1 . . . . B 269 LYS HB2 . 35007 2 215 . 1 . 1 17 17 LYS HB3 H 1 1.947 0.00 . 1 . . . . B 269 LYS HB3 . 35007 2 216 . 1 . 1 17 17 LYS HG2 H 1 1.487 0.01 . 1 . . . . B 269 LYS HG2 . 35007 2 217 . 1 . 1 17 17 LYS HG3 H 1 1.584 0.00 . 1 . . . . B 269 LYS HG3 . 35007 2 218 . 1 . 1 17 17 LYS HD2 H 1 1.703 0.00 . 1 . . . . B 269 LYS HD2 . 35007 2 219 . 1 . 1 17 17 LYS HD3 H 1 2.109 0.00 . 1 . . . . B 269 LYS HD3 . 35007 2 220 . 1 . 1 17 17 LYS HE2 H 1 2.959 0.00 . 2 . . . . B 269 LYS HE2 . 35007 2 221 . 1 . 1 17 17 LYS HE3 H 1 2.959 0.00 . 2 . . . . B 269 LYS HE3 . 35007 2 222 . 1 . 1 17 17 LYS C C 13 177.939 0.01 . 1 . . . . B 269 LYS C . 35007 2 223 . 1 . 1 17 17 LYS CA C 13 58.928 0.07 . 1 . . . . B 269 LYS CA . 35007 2 224 . 1 . 1 17 17 LYS CB C 13 32.388 0.06 . 1 . . . . B 269 LYS CB . 35007 2 225 . 1 . 1 17 17 LYS CG C 13 25.085 0.01 . 1 . . . . B 269 LYS CG . 35007 2 226 . 1 . 1 17 17 LYS CD C 13 29.323 0.05 . 1 . . . . B 269 LYS CD . 35007 2 227 . 1 . 1 17 17 LYS CE C 13 42.025 0.06 . 1 . . . . B 269 LYS CE . 35007 2 228 . 1 . 1 17 17 LYS N N 15 119.833 0.01 . 1 . . . . B 269 LYS N . 35007 2 229 . 1 . 1 18 18 ARG H H 1 7.424 0.00 . 1 . . . . B 270 ARG H . 35007 2 230 . 1 . 1 18 18 ARG HA H 1 4.269 0.00 . 1 . . . . B 270 ARG HA . 35007 2 231 . 1 . 1 18 18 ARG HB2 H 1 1.640 0.01 . 1 . . . . B 270 ARG HB2 . 35007 2 232 . 1 . 1 18 18 ARG HB3 H 1 2.037 0.01 . 1 . . . . B 270 ARG HB3 . 35007 2 233 . 1 . 1 18 18 ARG HG2 H 1 1.820 0.00 . 2 . . . . B 270 ARG HG2 . 35007 2 234 . 1 . 1 18 18 ARG HG3 H 1 1.820 0.00 . 2 . . . . B 270 ARG HG3 . 35007 2 235 . 1 . 1 18 18 ARG HD2 H 1 3.180 0.00 . 1 . . . . B 270 ARG HD2 . 35007 2 236 . 1 . 1 18 18 ARG HD3 H 1 3.307 0.00 . 1 . . . . B 270 ARG HD3 . 35007 2 237 . 1 . 1 18 18 ARG HE H 1 7.859 0.00 . 1 . . . . B 270 ARG HE . 35007 2 238 . 1 . 1 18 18 ARG C C 13 174.980 0.01 . 1 . . . . B 270 ARG C . 35007 2 239 . 1 . 1 18 18 ARG CA C 13 54.882 0.06 . 1 . . . . B 270 ARG CA . 35007 2 240 . 1 . 1 18 18 ARG CB C 13 30.042 0.04 . 1 . . . . B 270 ARG CB . 35007 2 241 . 1 . 1 18 18 ARG CG C 13 27.181 0.02 . 1 . . . . B 270 ARG CG . 35007 2 242 . 1 . 1 18 18 ARG CD C 13 42.782 0.07 . 1 . . . . B 270 ARG CD . 35007 2 243 . 1 . 1 18 18 ARG CZ C 13 159.775 0.00 . 1 . . . . B 270 ARG CZ . 35007 2 244 . 1 . 1 18 18 ARG N N 15 115.225 0.06 . 1 . . . . B 270 ARG N . 35007 2 245 . 1 . 1 18 18 ARG NE N 15 84.620 0.01 . 1 . . . . B 270 ARG NE . 35007 2 246 . 1 . 1 19 19 ASP H H 1 6.944 0.00 . 1 . . . . B 271 ASP H . 35007 2 247 . 1 . 1 19 19 ASP HA H 1 4.713 0.01 . 1 . . . . B 271 ASP HA . 35007 2 248 . 1 . 1 19 19 ASP HB2 H 1 2.772 0.01 . 2 . . . . B 271 ASP HB2 . 35007 2 249 . 1 . 1 19 19 ASP HB3 H 1 2.772 0.01 . 2 . . . . B 271 ASP HB3 . 35007 2 250 . 1 . 1 19 19 ASP C C 13 177.588 0.01 . 1 . . . . B 271 ASP C . 35007 2 251 . 1 . 1 19 19 ASP CA C 13 56.164 0.06 . 1 . . . . B 271 ASP CA . 35007 2 252 . 1 . 1 19 19 ASP CB C 13 44.954 0.07 . 1 . . . . B 271 ASP CB . 35007 2 253 . 1 . 1 19 19 ASP N N 15 121.829 0.02 . 1 . . . . B 271 ASP N . 35007 2 254 . 1 . 1 20 20 SER H H 1 8.825 0.00 . 1 . . . . B 272 SER H . 35007 2 255 . 1 . 1 20 20 SER HA H 1 4.327 0.00 . 1 . . . . B 272 SER HA . 35007 2 256 . 1 . 1 20 20 SER HB2 H 1 4.167 0.00 . 1 . . . . B 272 SER HB2 . 35007 2 257 . 1 . 1 20 20 SER HB3 H 1 4.182 0.01 . 1 . . . . B 272 SER HB3 . 35007 2 258 . 1 . 1 20 20 SER C C 13 175.750 0.01 . 1 . . . . B 272 SER C . 35007 2 259 . 1 . 1 20 20 SER CA C 13 59.980 0.06 . 1 . . . . B 272 SER CA . 35007 2 260 . 1 . 1 20 20 SER CB C 13 64.158 0.08 . 1 . . . . B 272 SER CB . 35007 2 261 . 1 . 1 20 20 SER N N 15 118.613 0.02 . 1 . . . . B 272 SER N . 35007 2 262 . 1 . 1 21 21 GLY H H 1 8.998 0.01 . 1 . . . . B 273 GLY H . 35007 2 263 . 1 . 1 21 21 GLY HA2 H 1 3.768 0.00 . 1 . . . . B 273 GLY HA2 . 35007 2 264 . 1 . 1 21 21 GLY HA3 H 1 4.164 0.00 . 1 . . . . B 273 GLY HA3 . 35007 2 265 . 1 . 1 21 21 GLY C C 13 174.180 0.06 . 1 . . . . B 273 GLY C . 35007 2 266 . 1 . 1 21 21 GLY CA C 13 45.877 0.07 . 1 . . . . B 273 GLY CA . 35007 2 267 . 1 . 1 21 21 GLY N N 15 111.634 0.02 . 1 . . . . B 273 GLY N . 35007 2 268 . 1 . 1 22 22 LYS H H 1 7.921 0.00 . 1 . . . . B 274 LYS H . 35007 2 269 . 1 . 1 22 22 LYS HA H 1 4.680 0.00 . 1 . . . . B 274 LYS HA . 35007 2 270 . 1 . 1 22 22 LYS HB2 H 1 1.575 0.00 . 2 . . . . B 274 LYS HB2 . 35007 2 271 . 1 . 1 22 22 LYS HB3 H 1 1.575 0.00 . 2 . . . . B 274 LYS HB3 . 35007 2 272 . 1 . 1 22 22 LYS HG2 H 1 0.924 0.00 . 2 . . . . B 274 LYS HG2 . 35007 2 273 . 1 . 1 22 22 LYS HG3 H 1 0.924 0.00 . 2 . . . . B 274 LYS HG3 . 35007 2 274 . 1 . 1 22 22 LYS HD2 H 1 1.393 0.00 . 2 . . . . B 274 LYS HD2 . 35007 2 275 . 1 . 1 22 22 LYS HD3 H 1 1.393 0.00 . 2 . . . . B 274 LYS HD3 . 35007 2 276 . 1 . 1 22 22 LYS HE2 H 1 2.967 0.00 . 2 . . . . B 274 LYS HE2 . 35007 2 277 . 1 . 1 22 22 LYS HE3 H 1 2.967 0.00 . 2 . . . . B 274 LYS HE3 . 35007 2 278 . 1 . 1 22 22 LYS CA C 13 54.236 0.06 . 1 . . . . B 274 LYS CA . 35007 2 279 . 1 . 1 22 22 LYS CB C 13 33.928 0.04 . 1 . . . . B 274 LYS CB . 35007 2 280 . 1 . 1 22 22 LYS CG C 13 25.692 0.00 . 1 . . . . B 274 LYS CG . 35007 2 281 . 1 . 1 22 22 LYS CE C 13 41.878 0.00 . 1 . . . . B 274 LYS CE . 35007 2 282 . 1 . 1 22 22 LYS N N 15 121.363 0.01 . 1 . . . . B 274 LYS N . 35007 2 283 . 1 . 1 23 23 PRO HA H 1 4.694 0.01 . 1 . . . . B 275 PRO HA . 35007 2 284 . 1 . 1 23 23 PRO HB2 H 1 2.098 0.01 . 1 . . . . B 275 PRO HB2 . 35007 2 285 . 1 . 1 23 23 PRO HB3 H 1 2.497 0.00 . 1 . . . . B 275 PRO HB3 . 35007 2 286 . 1 . 1 23 23 PRO HG2 H 1 2.204 0.00 . 1 . . . . B 275 PRO HG2 . 35007 2 287 . 1 . 1 23 23 PRO HG3 H 1 2.078 0.05 . 1 . . . . B 275 PRO HG3 . 35007 2 288 . 1 . 1 23 23 PRO HD2 H 1 3.575 0.00 . 1 . . . . B 275 PRO HD2 . 35007 2 289 . 1 . 1 23 23 PRO HD3 H 1 4.014 0.00 . 1 . . . . B 275 PRO HD3 . 35007 2 290 . 1 . 1 23 23 PRO C C 13 178.267 0.01 . 1 . . . . B 275 PRO C . 35007 2 291 . 1 . 1 23 23 PRO CA C 13 61.915 0.09 . 1 . . . . B 275 PRO CA . 35007 2 292 . 1 . 1 23 23 PRO CB C 13 32.282 0.05 . 1 . . . . B 275 PRO CB . 35007 2 293 . 1 . 1 23 23 PRO CG C 13 27.789 0.01 . 1 . . . . B 275 PRO CG . 35007 2 294 . 1 . 1 23 23 PRO CD C 13 50.330 0.03 . 1 . . . . B 275 PRO CD . 35007 2 295 . 1 . 1 24 24 VAL H H 1 9.041 0.00 . 1 . . . . B 276 VAL H . 35007 2 296 . 1 . 1 24 24 VAL HA H 1 3.643 0.00 . 1 . . . . B 276 VAL HA . 35007 2 297 . 1 . 1 24 24 VAL HB H 1 2.074 0.01 . 1 . . . . B 276 VAL HB . 35007 2 298 . 1 . 1 24 24 VAL HG11 H 1 1.075 0.03 . 1 . . . . B 276 VAL HG11 . 35007 2 299 . 1 . 1 24 24 VAL HG12 H 1 1.075 0.03 . 1 . . . . B 276 VAL HG12 . 35007 2 300 . 1 . 1 24 24 VAL HG13 H 1 1.075 0.03 . 1 . . . . B 276 VAL HG13 . 35007 2 301 . 1 . 1 24 24 VAL HG21 H 1 0.966 0.04 . 1 . . . . B 276 VAL HG21 . 35007 2 302 . 1 . 1 24 24 VAL HG22 H 1 0.966 0.04 . 1 . . . . B 276 VAL HG22 . 35007 2 303 . 1 . 1 24 24 VAL HG23 H 1 0.966 0.04 . 1 . . . . B 276 VAL HG23 . 35007 2 304 . 1 . 1 24 24 VAL C C 13 177.081 0.00 . 1 . . . . B 276 VAL C . 35007 2 305 . 1 . 1 24 24 VAL CA C 13 67.441 0.06 . 1 . . . . B 276 VAL CA . 35007 2 306 . 1 . 1 24 24 VAL CB C 13 31.540 0.05 . 1 . . . . B 276 VAL CB . 35007 2 307 . 1 . 1 24 24 VAL CG1 C 13 22.626 0.02 . 1 . . . . B 276 VAL CG1 . 35007 2 308 . 1 . 1 24 24 VAL CG2 C 13 21.339 0.04 . 1 . . . . B 276 VAL CG2 . 35007 2 309 . 1 . 1 24 24 VAL N N 15 122.469 0.01 . 1 . . . . B 276 VAL N . 35007 2 310 . 1 . 1 25 25 GLU H H 1 9.361 0.01 . 1 . . . . B 277 GLU H . 35007 2 311 . 1 . 1 25 25 GLU HA H 1 4.035 0.00 . 1 . . . . B 277 GLU HA . 35007 2 312 . 1 . 1 25 25 GLU HB2 H 1 2.052 0.00 . 2 . . . . B 277 GLU HB2 . 35007 2 313 . 1 . 1 25 25 GLU HB3 H 1 2.052 0.00 . 2 . . . . B 277 GLU HB3 . 35007 2 314 . 1 . 1 25 25 GLU HG2 H 1 2.369 0.00 . 2 . . . . B 277 GLU HG2 . 35007 2 315 . 1 . 1 25 25 GLU HG3 H 1 2.369 0.00 . 2 . . . . B 277 GLU HG3 . 35007 2 316 . 1 . 1 25 25 GLU C C 13 179.119 0.01 . 1 . . . . B 277 GLU C . 35007 2 317 . 1 . 1 25 25 GLU CA C 13 60.072 0.05 . 1 . . . . B 277 GLU CA . 35007 2 318 . 1 . 1 25 25 GLU CB C 13 28.724 0.04 . 1 . . . . B 277 GLU CB . 35007 2 319 . 1 . 1 25 25 GLU CG C 13 36.210 0.02 . 1 . . . . B 277 GLU CG . 35007 2 320 . 1 . 1 25 25 GLU N N 15 117.449 0.04 . 1 . . . . B 277 GLU N . 35007 2 321 . 1 . 1 26 26 LYS H H 1 7.093 0.00 . 1 . . . . B 278 LYS H . 35007 2 322 . 1 . 1 26 26 LYS HA H 1 4.324 0.00 . 1 . . . . B 278 LYS HA . 35007 2 323 . 1 . 1 26 26 LYS HB2 H 1 2.014 0.00 . 1 . . . . B 278 LYS HB2 . 35007 2 324 . 1 . 1 26 26 LYS HB3 H 1 1.975 0.01 . 1 . . . . B 278 LYS HB3 . 35007 2 325 . 1 . 1 26 26 LYS HG2 H 1 1.545 0.00 . 1 . . . . B 278 LYS HG2 . 35007 2 326 . 1 . 1 26 26 LYS HG3 H 1 1.568 0.00 . 1 . . . . B 278 LYS HG3 . 35007 2 327 . 1 . 1 26 26 LYS HD2 H 1 1.761 0.00 . 2 . . . . B 278 LYS HD2 . 35007 2 328 . 1 . 1 26 26 LYS HD3 H 1 1.761 0.00 . 2 . . . . B 278 LYS HD3 . 35007 2 329 . 1 . 1 26 26 LYS HE2 H 1 3.012 0.00 . 2 . . . . B 278 LYS HE2 . 35007 2 330 . 1 . 1 26 26 LYS HE3 H 1 3.012 0.00 . 2 . . . . B 278 LYS HE3 . 35007 2 331 . 1 . 1 26 26 LYS C C 13 178.037 0.01 . 1 . . . . B 278 LYS C . 35007 2 332 . 1 . 1 26 26 LYS CA C 13 56.987 0.05 . 1 . . . . B 278 LYS CA . 35007 2 333 . 1 . 1 26 26 LYS CB C 13 31.941 0.05 . 1 . . . . B 278 LYS CB . 35007 2 334 . 1 . 1 26 26 LYS CG C 13 24.332 0.04 . 1 . . . . B 278 LYS CG . 35007 2 335 . 1 . 1 26 26 LYS CD C 13 27.960 0.07 . 1 . . . . B 278 LYS CD . 35007 2 336 . 1 . 1 26 26 LYS CE C 13 41.912 0.03 . 1 . . . . B 278 LYS CE . 35007 2 337 . 1 . 1 26 26 LYS N N 15 119.320 0.01 . 1 . . . . B 278 LYS N . 35007 2 338 . 1 . 1 27 27 ILE H H 1 8.081 0.00 . 1 . . . . B 279 ILE H . 35007 2 339 . 1 . 1 27 27 ILE HA H 1 3.652 0.00 . 1 . . . . B 279 ILE HA . 35007 2 340 . 1 . 1 27 27 ILE HB H 1 2.021 0.01 . 1 . . . . B 279 ILE HB . 35007 2 341 . 1 . 1 27 27 ILE HG12 H 1 0.933 0.01 . 1 . . . . B 279 ILE HG12 . 35007 2 342 . 1 . 1 27 27 ILE HG13 H 1 1.538 0.01 . 1 . . . . B 279 ILE HG13 . 35007 2 343 . 1 . 1 27 27 ILE HG21 H 1 0.864 0.00 . 1 . . . . B 279 ILE HG21 . 35007 2 344 . 1 . 1 27 27 ILE HG22 H 1 0.864 0.00 . 1 . . . . B 279 ILE HG22 . 35007 2 345 . 1 . 1 27 27 ILE HG23 H 1 0.864 0.00 . 1 . . . . B 279 ILE HG23 . 35007 2 346 . 1 . 1 27 27 ILE HD11 H 1 0.935 0.00 . 1 . . . . B 279 ILE HD11 . 35007 2 347 . 1 . 1 27 27 ILE HD12 H 1 0.935 0.00 . 1 . . . . B 279 ILE HD12 . 35007 2 348 . 1 . 1 27 27 ILE HD13 H 1 0.935 0.00 . 1 . . . . B 279 ILE HD13 . 35007 2 349 . 1 . 1 27 27 ILE C C 13 177.828 0.02 . 1 . . . . B 279 ILE C . 35007 2 350 . 1 . 1 27 27 ILE CA C 13 65.155 0.08 . 1 . . . . B 279 ILE CA . 35007 2 351 . 1 . 1 27 27 ILE CB C 13 38.203 0.06 . 1 . . . . B 279 ILE CB . 35007 2 352 . 1 . 1 27 27 ILE CG1 C 13 28.456 0.04 . 1 . . . . B 279 ILE CG1 . 35007 2 353 . 1 . 1 27 27 ILE CG2 C 13 18.270 0.02 . 1 . . . . B 279 ILE CG2 . 35007 2 354 . 1 . 1 27 27 ILE CD1 C 13 14.726 0.00 . 1 . . . . B 279 ILE CD1 . 35007 2 355 . 1 . 1 27 27 ILE N N 15 122.152 0.02 . 1 . . . . B 279 ILE N . 35007 2 356 . 1 . 1 28 28 LYS H H 1 8.190 0.00 . 1 . . . . B 280 LYS H . 35007 2 357 . 1 . 1 28 28 LYS HA H 1 3.674 0.01 . 1 . . . . B 280 LYS HA . 35007 2 358 . 1 . 1 28 28 LYS HB2 H 1 1.786 0.01 . 1 . . . . B 280 LYS HB2 . 35007 2 359 . 1 . 1 28 28 LYS HB3 H 1 1.849 0.01 . 1 . . . . B 280 LYS HB3 . 35007 2 360 . 1 . 1 28 28 LYS HG2 H 1 1.190 0.00 . 2 . . . . B 280 LYS HG2 . 35007 2 361 . 1 . 1 28 28 LYS HG3 H 1 1.190 0.00 . 2 . . . . B 280 LYS HG3 . 35007 2 362 . 1 . 1 28 28 LYS HD2 H 1 1.695 0.02 . 1 . . . . B 280 LYS HD2 . 35007 2 363 . 1 . 1 28 28 LYS HD3 H 1 2.200 0.01 . 1 . . . . B 280 LYS HD3 . 35007 2 364 . 1 . 1 28 28 LYS HE2 H 1 2.944 0.00 . 1 . . . . B 280 LYS HE2 . 35007 2 365 . 1 . 1 28 28 LYS HE3 H 1 2.984 0.00 . 1 . . . . B 280 LYS HE3 . 35007 2 366 . 1 . 1 28 28 LYS C C 13 177.611 0.02 . 1 . . . . B 280 LYS C . 35007 2 367 . 1 . 1 28 28 LYS CA C 13 60.900 0.07 . 1 . . . . B 280 LYS CA . 35007 2 368 . 1 . 1 28 28 LYS CB C 13 32.408 0.06 . 1 . . . . B 280 LYS CB . 35007 2 369 . 1 . 1 28 28 LYS CG C 13 26.598 0.02 . 1 . . . . B 280 LYS CG . 35007 2 370 . 1 . 1 28 28 LYS CD C 13 29.875 0.08 . 1 . . . . B 280 LYS CD . 35007 2 371 . 1 . 1 28 28 LYS CE C 13 42.109 0.05 . 1 . . . . B 280 LYS CE . 35007 2 372 . 1 . 1 28 28 LYS N N 15 116.412 0.02 . 1 . . . . B 280 LYS N . 35007 2 373 . 1 . 1 29 29 GLU H H 1 7.352 0.00 . 1 . . . . B 281 GLU H . 35007 2 374 . 1 . 1 29 29 GLU HA H 1 4.015 0.00 . 1 . . . . B 281 GLU HA . 35007 2 375 . 1 . 1 29 29 GLU HB2 H 1 2.192 0.02 . 2 . . . . B 281 GLU HB2 . 35007 2 376 . 1 . 1 29 29 GLU HB3 H 1 2.192 0.02 . 2 . . . . B 281 GLU HB3 . 35007 2 377 . 1 . 1 29 29 GLU HG2 H 1 2.394 0.00 . 2 . . . . B 281 GLU HG2 . 35007 2 378 . 1 . 1 29 29 GLU HG3 H 1 2.394 0.00 . 2 . . . . B 281 GLU HG3 . 35007 2 379 . 1 . 1 29 29 GLU C C 13 178.797 0.05 . 1 . . . . B 281 GLU C . 35007 2 380 . 1 . 1 29 29 GLU CA C 13 59.641 0.07 . 1 . . . . B 281 GLU CA . 35007 2 381 . 1 . 1 29 29 GLU CB C 13 29.983 0.08 . 1 . . . . B 281 GLU CB . 35007 2 382 . 1 . 1 29 29 GLU CG C 13 36.082 0.05 . 1 . . . . B 281 GLU CG . 35007 2 383 . 1 . 1 29 29 GLU N N 15 118.317 0.02 . 1 . . . . B 281 GLU N . 35007 2 384 . 1 . 1 30 30 GLU H H 1 8.414 0.00 . 1 . . . . B 282 GLU H . 35007 2 385 . 1 . 1 30 30 GLU HA H 1 3.933 0.00 . 1 . . . . B 282 GLU HA . 35007 2 386 . 1 . 1 30 30 GLU HB2 H 1 2.054 0.00 . 1 . . . . B 282 GLU HB2 . 35007 2 387 . 1 . 1 30 30 GLU HB3 H 1 2.236 0.01 . 1 . . . . B 282 GLU HB3 . 35007 2 388 . 1 . 1 30 30 GLU HG2 H 1 2.246 0.00 . 1 . . . . B 282 GLU HG2 . 35007 2 389 . 1 . 1 30 30 GLU HG3 H 1 2.566 0.00 . 1 . . . . B 282 GLU HG3 . 35007 2 390 . 1 . 1 30 30 GLU C C 13 178.911 0.00 . 1 . . . . B 282 GLU C . 35007 2 391 . 1 . 1 30 30 GLU CA C 13 59.498 0.07 . 1 . . . . B 282 GLU CA . 35007 2 392 . 1 . 1 30 30 GLU CB C 13 29.759 0.03 . 1 . . . . B 282 GLU CB . 35007 2 393 . 1 . 1 30 30 GLU CG C 13 36.723 0.03 . 1 . . . . B 282 GLU CG . 35007 2 394 . 1 . 1 30 30 GLU N N 15 119.542 0.02 . 1 . . . . B 282 GLU N . 35007 2 395 . 1 . 1 31 31 ILE H H 1 8.384 0.00 . 1 . . . . B 283 ILE H . 35007 2 396 . 1 . 1 31 31 ILE HA H 1 3.777 0.00 . 1 . . . . B 283 ILE HA . 35007 2 397 . 1 . 1 31 31 ILE HB H 1 1.890 0.01 . 1 . . . . B 283 ILE HB . 35007 2 398 . 1 . 1 31 31 ILE HG12 H 1 1.902 0.01 . 1 . . . . B 283 ILE HG12 . 35007 2 399 . 1 . 1 31 31 ILE HG13 H 1 1.138 0.00 . 1 . . . . B 283 ILE HG13 . 35007 2 400 . 1 . 1 31 31 ILE HG21 H 1 0.725 0.00 . 1 . . . . B 283 ILE HG21 . 35007 2 401 . 1 . 1 31 31 ILE HG22 H 1 0.725 0.00 . 1 . . . . B 283 ILE HG22 . 35007 2 402 . 1 . 1 31 31 ILE HG23 H 1 0.725 0.00 . 1 . . . . B 283 ILE HG23 . 35007 2 403 . 1 . 1 31 31 ILE HD11 H 1 0.766 0.02 . 1 . . . . B 283 ILE HD11 . 35007 2 404 . 1 . 1 31 31 ILE HD12 H 1 0.766 0.02 . 1 . . . . B 283 ILE HD12 . 35007 2 405 . 1 . 1 31 31 ILE HD13 H 1 0.766 0.02 . 1 . . . . B 283 ILE HD13 . 35007 2 406 . 1 . 1 31 31 ILE C C 13 179.214 0.01 . 1 . . . . B 283 ILE C . 35007 2 407 . 1 . 1 31 31 ILE CA C 13 64.706 0.06 . 1 . . . . B 283 ILE CA . 35007 2 408 . 1 . 1 31 31 ILE CB C 13 38.675 0.05 . 1 . . . . B 283 ILE CB . 35007 2 409 . 1 . 1 31 31 ILE CG1 C 13 28.816 0.03 . 1 . . . . B 283 ILE CG1 . 35007 2 410 . 1 . 1 31 31 ILE CG2 C 13 17.020 0.01 . 1 . . . . B 283 ILE CG2 . 35007 2 411 . 1 . 1 31 31 ILE CD1 C 13 14.284 0.03 . 1 . . . . B 283 ILE CD1 . 35007 2 412 . 1 . 1 31 31 ILE N N 15 117.218 0.02 . 1 . . . . B 283 ILE N . 35007 2 413 . 1 . 1 32 32 CYS H H 1 8.485 0.00 . 1 . . . . B 284 CYS H . 35007 2 414 . 1 . 1 32 32 CYS HA H 1 4.306 0.00 . 1 . . . . B 284 CYS HA . 35007 2 415 . 1 . 1 32 32 CYS HB2 H 1 3.182 0.01 . 2 . . . . B 284 CYS HB2 . 35007 2 416 . 1 . 1 32 32 CYS HB3 H 1 3.182 0.01 . 2 . . . . B 284 CYS HB3 . 35007 2 417 . 1 . 1 32 32 CYS C C 13 176.203 0.01 . 1 . . . . B 284 CYS C . 35007 2 418 . 1 . 1 32 32 CYS CA C 13 58.251 0.07 . 1 . . . . B 284 CYS CA . 35007 2 419 . 1 . 1 32 32 CYS CB C 13 40.769 0.05 . 1 . . . . B 284 CYS CB . 35007 2 420 . 1 . 1 32 32 CYS N N 15 113.973 0.02 . 1 . . . . B 284 CYS N . 35007 2 421 . 1 . 1 33 33 THR H H 1 7.701 0.00 . 1 . . . . B 285 THR H . 35007 2 422 . 1 . 1 33 33 THR HA H 1 4.531 0.01 . 1 . . . . B 285 THR HA . 35007 2 423 . 1 . 1 33 33 THR HB H 1 4.513 0.00 . 1 . . . . B 285 THR HB . 35007 2 424 . 1 . 1 33 33 THR HG21 H 1 1.399 0.00 . 1 . . . . B 285 THR HG21 . 35007 2 425 . 1 . 1 33 33 THR HG22 H 1 1.399 0.00 . 1 . . . . B 285 THR HG22 . 35007 2 426 . 1 . 1 33 33 THR HG23 H 1 1.399 0.00 . 1 . . . . B 285 THR HG23 . 35007 2 427 . 1 . 1 33 33 THR C C 13 174.921 0.01 . 1 . . . . B 285 THR C . 35007 2 428 . 1 . 1 33 33 THR CA C 13 62.524 0.06 . 1 . . . . B 285 THR CA . 35007 2 429 . 1 . 1 33 33 THR CB C 13 70.104 0.08 . 1 . . . . B 285 THR CB . 35007 2 430 . 1 . 1 33 33 THR CG2 C 13 21.458 0.04 . 1 . . . . B 285 THR CG2 . 35007 2 431 . 1 . 1 33 33 THR N N 15 109.831 0.02 . 1 . . . . B 285 THR N . 35007 2 432 . 1 . 1 34 34 LYS H H 1 7.070 0.00 . 1 . . . . B 286 LYS H . 35007 2 433 . 1 . 1 34 34 LYS HA H 1 4.764 0.00 . 1 . . . . B 286 LYS HA . 35007 2 434 . 1 . 1 34 34 LYS HB2 H 1 2.057 0.00 . 1 . . . . B 286 LYS HB2 . 35007 2 435 . 1 . 1 34 34 LYS HB3 H 1 1.815 0.00 . 1 . . . . B 286 LYS HB3 . 35007 2 436 . 1 . 1 34 34 LYS HG2 H 1 1.465 0.01 . 1 . . . . B 286 LYS HG2 . 35007 2 437 . 1 . 1 34 34 LYS HG3 H 1 1.621 0.00 . 1 . . . . B 286 LYS HG3 . 35007 2 438 . 1 . 1 34 34 LYS HD2 H 1 1.737 0.01 . 2 . . . . B 286 LYS HD2 . 35007 2 439 . 1 . 1 34 34 LYS HD3 H 1 1.737 0.01 . 2 . . . . B 286 LYS HD3 . 35007 2 440 . 1 . 1 34 34 LYS HE2 H 1 3.035 0.00 . 2 . . . . B 286 LYS HE2 . 35007 2 441 . 1 . 1 34 34 LYS HE3 H 1 3.035 0.00 . 2 . . . . B 286 LYS HE3 . 35007 2 442 . 1 . 1 34 34 LYS C C 13 175.092 0.01 . 1 . . . . B 286 LYS C . 35007 2 443 . 1 . 1 34 34 LYS CA C 13 55.144 0.08 . 1 . . . . B 286 LYS CA . 35007 2 444 . 1 . 1 34 34 LYS CB C 13 31.617 0.06 . 1 . . . . B 286 LYS CB . 35007 2 445 . 1 . 1 34 34 LYS CG C 13 24.810 0.03 . 1 . . . . B 286 LYS CG . 35007 2 446 . 1 . 1 34 34 LYS CD C 13 28.980 0.07 . 1 . . . . B 286 LYS CD . 35007 2 447 . 1 . 1 34 34 LYS CE C 13 41.981 0.02 . 1 . . . . B 286 LYS CE . 35007 2 448 . 1 . 1 34 34 LYS N N 15 122.414 0.01 . 1 . . . . B 286 LYS N . 35007 2 449 . 1 . 1 35 35 SER H H 1 8.349 0.00 . 1 . . . . B 287 SER H . 35007 2 450 . 1 . 1 35 35 SER HA H 1 4.437 0.00 . 1 . . . . B 287 SER HA . 35007 2 451 . 1 . 1 35 35 SER HB2 H 1 3.875 0.00 . 1 . . . . B 287 SER HB2 . 35007 2 452 . 1 . 1 35 35 SER HB3 H 1 3.975 0.00 . 1 . . . . B 287 SER HB3 . 35007 2 453 . 1 . 1 35 35 SER C C 13 171.473 0.00 . 1 . . . . B 287 SER C . 35007 2 454 . 1 . 1 35 35 SER CA C 13 56.958 0.03 . 1 . . . . B 287 SER CA . 35007 2 455 . 1 . 1 35 35 SER CB C 13 62.388 0.06 . 1 . . . . B 287 SER CB . 35007 2 456 . 1 . 1 35 35 SER N N 15 113.786 0.01 . 1 . . . . B 287 SER N . 35007 2 457 . 1 . 1 36 36 PRO HA H 1 4.796 0.00 . 1 . . . . B 288 PRO HA . 35007 2 458 . 1 . 1 36 36 PRO HB2 H 1 1.594 0.00 . 1 . . . . B 288 PRO HB2 . 35007 2 459 . 1 . 1 36 36 PRO HB3 H 1 2.070 0.00 . 1 . . . . B 288 PRO HB3 . 35007 2 460 . 1 . 1 36 36 PRO HG2 H 1 1.695 0.00 . 1 . . . . B 288 PRO HG2 . 35007 2 461 . 1 . 1 36 36 PRO HG3 H 1 1.974 0.00 . 1 . . . . B 288 PRO HG3 . 35007 2 462 . 1 . 1 36 36 PRO HD2 H 1 3.623 0.00 . 1 . . . . B 288 PRO HD2 . 35007 2 463 . 1 . 1 36 36 PRO HD3 H 1 3.784 0.00 . 1 . . . . B 288 PRO HD3 . 35007 2 464 . 1 . 1 36 36 PRO CB C 13 30.080 0.02 . 1 . . . . B 288 PRO CB . 35007 2 465 . 1 . 1 36 36 PRO CG C 13 26.750 0.00 . 1 . . . . B 288 PRO CG . 35007 2 466 . 1 . 1 36 36 PRO CD C 13 49.934 0.02 . 1 . . . . B 288 PRO CD . 35007 2 467 . 1 . 1 37 37 PRO HA H 1 4.492 0.00 . 1 . . . . B 289 PRO HA . 35007 2 468 . 1 . 1 37 37 PRO HB2 H 1 2.505 0.01 . 1 . . . . B 289 PRO HB2 . 35007 2 469 . 1 . 1 37 37 PRO HB3 H 1 1.838 0.00 . 1 . . . . B 289 PRO HB3 . 35007 2 470 . 1 . 1 37 37 PRO HG2 H 1 2.186 0.00 . 1 . . . . B 289 PRO HG2 . 35007 2 471 . 1 . 1 37 37 PRO HG3 H 1 1.972 0.01 . 1 . . . . B 289 PRO HG3 . 35007 2 472 . 1 . 1 37 37 PRO HD2 H 1 3.989 0.00 . 1 . . . . B 289 PRO HD2 . 35007 2 473 . 1 . 1 37 37 PRO HD3 H 1 2.945 0.00 . 1 . . . . B 289 PRO HD3 . 35007 2 474 . 1 . 1 37 37 PRO CA C 13 62.410 0.04 . 1 . . . . B 289 PRO CA . 35007 2 475 . 1 . 1 37 37 PRO CB C 13 32.552 0.02 . 1 . . . . B 289 PRO CB . 35007 2 476 . 1 . 1 37 37 PRO CG C 13 27.748 0.01 . 1 . . . . B 289 PRO CG . 35007 2 477 . 1 . 1 37 37 PRO CD C 13 50.578 0.01 . 1 . . . . B 289 PRO CD . 35007 2 478 . 1 . 1 38 38 LYS HA H 1 4.508 0.00 . 1 . . . . B 290 LYS HA . 35007 2 479 . 1 . 1 38 38 LYS HG2 H 1 1.327 0.00 . 2 . . . . B 290 LYS HG2 . 35007 2 480 . 1 . 1 38 38 LYS HG3 H 1 1.327 0.00 . 2 . . . . B 290 LYS HG3 . 35007 2 481 . 1 . 1 38 38 LYS C C 13 175.225 0.01 . 1 . . . . B 290 LYS C . 35007 2 482 . 1 . 1 38 38 LYS CA C 13 62.132 0.00 . 1 . . . . B 290 LYS CA . 35007 2 483 . 1 . 1 39 39 LEU H H 1 8.469 0.00 . 1 . . . . B 291 LEU H . 35007 2 484 . 1 . 1 39 39 LEU HA H 1 4.270 0.01 . 1 . . . . B 291 LEU HA . 35007 2 485 . 1 . 1 39 39 LEU HB2 H 1 1.688 0.00 . 2 . . . . B 291 LEU HB2 . 35007 2 486 . 1 . 1 39 39 LEU HB3 H 1 1.688 0.00 . 2 . . . . B 291 LEU HB3 . 35007 2 487 . 1 . 1 39 39 LEU HG H 1 0.968 0.01 . 1 . . . . B 291 LEU HG . 35007 2 488 . 1 . 1 39 39 LEU HD11 H 1 1.055 0.00 . 1 . . . . B 291 LEU HD11 . 35007 2 489 . 1 . 1 39 39 LEU HD12 H 1 1.055 0.00 . 1 . . . . B 291 LEU HD12 . 35007 2 490 . 1 . 1 39 39 LEU HD13 H 1 1.055 0.00 . 1 . . . . B 291 LEU HD13 . 35007 2 491 . 1 . 1 39 39 LEU HD21 H 1 1.023 0.00 . 1 . . . . B 291 LEU HD21 . 35007 2 492 . 1 . 1 39 39 LEU HD22 H 1 1.023 0.00 . 1 . . . . B 291 LEU HD22 . 35007 2 493 . 1 . 1 39 39 LEU HD23 H 1 1.023 0.00 . 1 . . . . B 291 LEU HD23 . 35007 2 494 . 1 . 1 39 39 LEU C C 13 177.522 0.00 . 1 . . . . B 291 LEU C . 35007 2 495 . 1 . 1 39 39 LEU CA C 13 58.232 0.00 . 1 . . . . B 291 LEU CA . 35007 2 496 . 1 . 1 39 39 LEU CB C 13 42.037 0.04 . 1 . . . . B 291 LEU CB . 35007 2 497 . 1 . 1 39 39 LEU CG C 13 26.909 0.03 . 1 . . . . B 291 LEU CG . 35007 2 498 . 1 . 1 39 39 LEU CD1 C 13 24.558 0.01 . 1 . . . . B 291 LEU CD1 . 35007 2 499 . 1 . 1 39 39 LEU CD2 C 13 24.554 0.01 . 1 . . . . B 291 LEU CD2 . 35007 2 500 . 1 . 1 39 39 LEU N N 15 121.318 0.03 . 1 . . . . B 291 LEU N . 35007 2 501 . 1 . 1 40 40 ILE HA H 1 3.445 0.00 . 1 . . . . B 292 ILE HA . 35007 2 502 . 1 . 1 40 40 ILE HB H 1 1.693 0.00 . 1 . . . . B 292 ILE HB . 35007 2 503 . 1 . 1 40 40 ILE HG12 H 1 0.179 0.00 . 2 . . . . B 292 ILE HG12 . 35007 2 504 . 1 . 1 40 40 ILE HG13 H 1 0.179 0.00 . 2 . . . . B 292 ILE HG13 . 35007 2 505 . 1 . 1 40 40 ILE HG21 H 1 0.393 0.00 . 1 . . . . B 292 ILE HG21 . 35007 2 506 . 1 . 1 40 40 ILE HG22 H 1 0.393 0.00 . 1 . . . . B 292 ILE HG22 . 35007 2 507 . 1 . 1 40 40 ILE HG23 H 1 0.393 0.00 . 1 . . . . B 292 ILE HG23 . 35007 2 508 . 1 . 1 40 40 ILE HD11 H 1 0.576 0.00 . 1 . . . . B 292 ILE HD11 . 35007 2 509 . 1 . 1 40 40 ILE HD12 H 1 0.576 0.00 . 1 . . . . B 292 ILE HD12 . 35007 2 510 . 1 . 1 40 40 ILE HD13 H 1 0.576 0.00 . 1 . . . . B 292 ILE HD13 . 35007 2 511 . 1 . 1 40 40 ILE C C 13 177.894 0.00 . 1 . . . . B 292 ILE C . 35007 2 512 . 1 . 1 40 40 ILE CA C 13 61.298 0.03 . 1 . . . . B 292 ILE CA . 35007 2 513 . 1 . 1 40 40 ILE CB C 13 34.885 0.03 . 1 . . . . B 292 ILE CB . 35007 2 514 . 1 . 1 40 40 ILE CG1 C 13 26.816 0.02 . 1 . . . . B 292 ILE CG1 . 35007 2 515 . 1 . 1 40 40 ILE CG2 C 13 17.644 0.01 . 1 . . . . B 292 ILE CG2 . 35007 2 516 . 1 . 1 40 40 ILE CD1 C 13 10.054 0.01 . 1 . . . . B 292 ILE CD1 . 35007 2 517 . 1 . 1 41 41 LYS H H 1 8.780 0.00 . 1 . . . . B 293 LYS H . 35007 2 518 . 1 . 1 41 41 LYS HA H 1 3.562 0.00 . 1 . . . . B 293 LYS HA . 35007 2 519 . 1 . 1 41 41 LYS HB2 H 1 1.562 0.00 . 2 . . . . B 293 LYS HB2 . 35007 2 520 . 1 . 1 41 41 LYS HB3 H 1 1.562 0.00 . 2 . . . . B 293 LYS HB3 . 35007 2 521 . 1 . 1 41 41 LYS HG2 H 1 1.284 0.01 . 1 . . . . B 293 LYS HG2 . 35007 2 522 . 1 . 1 41 41 LYS HG3 H 1 1.348 0.00 . 1 . . . . B 293 LYS HG3 . 35007 2 523 . 1 . 1 41 41 LYS HD2 H 1 1.629 0.00 . 1 . . . . B 293 LYS HD2 . 35007 2 524 . 1 . 1 41 41 LYS HD3 H 1 1.685 0.01 . 1 . . . . B 293 LYS HD3 . 35007 2 525 . 1 . 1 41 41 LYS HE2 H 1 2.951 0.00 . 2 . . . . B 293 LYS HE2 . 35007 2 526 . 1 . 1 41 41 LYS HE3 H 1 2.951 0.00 . 2 . . . . B 293 LYS HE3 . 35007 2 527 . 1 . 1 41 41 LYS C C 13 177.184 0.00 . 1 . . . . B 293 LYS C . 35007 2 528 . 1 . 1 41 41 LYS CA C 13 59.971 0.04 . 1 . . . . B 293 LYS CA . 35007 2 529 . 1 . 1 41 41 LYS CB C 13 32.519 0.04 . 1 . . . . B 293 LYS CB . 35007 2 530 . 1 . 1 41 41 LYS CG C 13 24.704 0.02 . 1 . . . . B 293 LYS CG . 35007 2 531 . 1 . 1 41 41 LYS CD C 13 29.590 0.00 . 1 . . . . B 293 LYS CD . 35007 2 532 . 1 . 1 41 41 LYS CE C 13 42.011 0.00 . 1 . . . . B 293 LYS CE . 35007 2 533 . 1 . 1 41 41 LYS N N 15 119.065 0.02 . 1 . . . . B 293 LYS N . 35007 2 534 . 1 . 1 42 42 GLU H H 1 8.444 0.00 . 1 . . . . B 294 GLU H . 35007 2 535 . 1 . 1 42 42 GLU HA H 1 3.949 0.01 . 1 . . . . B 294 GLU HA . 35007 2 536 . 1 . 1 42 42 GLU HG2 H 1 2.436 0.01 . 1 . . . . B 294 GLU HG2 . 35007 2 537 . 1 . 1 42 42 GLU HG3 H 1 2.185 0.00 . 1 . . . . B 294 GLU HG3 . 35007 2 538 . 1 . 1 42 42 GLU C C 13 177.275 0.00 . 1 . . . . B 294 GLU C . 35007 2 539 . 1 . 1 42 42 GLU CA C 13 59.394 0.03 . 1 . . . . B 294 GLU CA . 35007 2 540 . 1 . 1 42 42 GLU CG C 13 37.014 0.03 . 1 . . . . B 294 GLU CG . 35007 2 541 . 1 . 1 43 43 ILE H H 1 8.140 0.00 . 1 . . . . B 295 ILE H . 35007 2 542 . 1 . 1 43 43 ILE HA H 1 4.029 0.00 . 1 . . . . B 295 ILE HA . 35007 2 543 . 1 . 1 43 43 ILE HB H 1 2.028 0.01 . 1 . . . . B 295 ILE HB . 35007 2 544 . 1 . 1 43 43 ILE HG12 H 1 2.085 0.01 . 1 . . . . B 295 ILE HG12 . 35007 2 545 . 1 . 1 43 43 ILE HG13 H 1 1.238 0.01 . 1 . . . . B 295 ILE HG13 . 35007 2 546 . 1 . 1 43 43 ILE HG21 H 1 0.907 0.00 . 1 . . . . B 295 ILE HG21 . 35007 2 547 . 1 . 1 43 43 ILE HG22 H 1 0.907 0.00 . 1 . . . . B 295 ILE HG22 . 35007 2 548 . 1 . 1 43 43 ILE HG23 H 1 0.907 0.00 . 1 . . . . B 295 ILE HG23 . 35007 2 549 . 1 . 1 43 43 ILE HD11 H 1 0.446 0.00 . 1 . . . . B 295 ILE HD11 . 35007 2 550 . 1 . 1 43 43 ILE HD12 H 1 0.446 0.00 . 1 . . . . B 295 ILE HD12 . 35007 2 551 . 1 . 1 43 43 ILE HD13 H 1 0.446 0.00 . 1 . . . . B 295 ILE HD13 . 35007 2 552 . 1 . 1 43 43 ILE C C 13 177.692 0.01 . 1 . . . . B 295 ILE C . 35007 2 553 . 1 . 1 43 43 ILE CA C 13 61.170 0.06 . 1 . . . . B 295 ILE CA . 35007 2 554 . 1 . 1 43 43 ILE CB C 13 37.023 0.05 . 1 . . . . B 295 ILE CB . 35007 2 555 . 1 . 1 43 43 ILE CG1 C 13 27.746 0.02 . 1 . . . . B 295 ILE CG1 . 35007 2 556 . 1 . 1 43 43 ILE CG2 C 13 17.950 0.03 . 1 . . . . B 295 ILE CG2 . 35007 2 557 . 1 . 1 43 43 ILE CD1 C 13 10.416 0.04 . 1 . . . . B 295 ILE CD1 . 35007 2 558 . 1 . 1 43 43 ILE N N 15 115.721 0.03 . 1 . . . . B 295 ILE N . 35007 2 559 . 1 . 1 44 44 ILE H H 1 8.630 0.00 . 1 . . . . B 296 ILE H . 35007 2 560 . 1 . 1 44 44 ILE HA H 1 4.131 0.00 . 1 . . . . B 296 ILE HA . 35007 2 561 . 1 . 1 44 44 ILE HB H 1 2.245 0.00 . 1 . . . . B 296 ILE HB . 35007 2 562 . 1 . 1 44 44 ILE HG12 H 1 1.539 0.00 . 2 . . . . B 296 ILE HG12 . 35007 2 563 . 1 . 1 44 44 ILE HG13 H 1 1.539 0.00 . 2 . . . . B 296 ILE HG13 . 35007 2 564 . 1 . 1 44 44 ILE HG21 H 1 0.865 0.00 . 1 . . . . B 296 ILE HG21 . 35007 2 565 . 1 . 1 44 44 ILE HG22 H 1 0.865 0.00 . 1 . . . . B 296 ILE HG22 . 35007 2 566 . 1 . 1 44 44 ILE HG23 H 1 0.865 0.00 . 1 . . . . B 296 ILE HG23 . 35007 2 567 . 1 . 1 44 44 ILE HD11 H 1 0.909 0.02 . 1 . . . . B 296 ILE HD11 . 35007 2 568 . 1 . 1 44 44 ILE HD12 H 1 0.909 0.02 . 1 . . . . B 296 ILE HD12 . 35007 2 569 . 1 . 1 44 44 ILE HD13 H 1 0.909 0.02 . 1 . . . . B 296 ILE HD13 . 35007 2 570 . 1 . 1 44 44 ILE C C 13 177.197 0.01 . 1 . . . . B 296 ILE C . 35007 2 571 . 1 . 1 44 44 ILE CA C 13 62.672 0.05 . 1 . . . . B 296 ILE CA . 35007 2 572 . 1 . 1 44 44 ILE CB C 13 36.181 0.03 . 1 . . . . B 296 ILE CB . 35007 2 573 . 1 . 1 44 44 ILE CG1 C 13 28.623 0.05 . 1 . . . . B 296 ILE CG1 . 35007 2 574 . 1 . 1 44 44 ILE CG2 C 13 17.369 0.02 . 1 . . . . B 296 ILE CG2 . 35007 2 575 . 1 . 1 44 44 ILE CD1 C 13 12.079 0.04 . 1 . . . . B 296 ILE CD1 . 35007 2 576 . 1 . 1 44 44 ILE N N 15 116.101 0.03 . 1 . . . . B 296 ILE N . 35007 2 577 . 1 . 1 45 45 CYS H H 1 7.514 0.00 . 1 . . . . B 297 CYS H . 35007 2 578 . 1 . 1 45 45 CYS HA H 1 4.706 0.00 . 1 . . . . B 297 CYS HA . 35007 2 579 . 1 . 1 45 45 CYS HB2 H 1 3.379 0.00 . 1 . . . . B 297 CYS HB2 . 35007 2 580 . 1 . 1 45 45 CYS HB3 H 1 3.757 0.00 . 1 . . . . B 297 CYS HB3 . 35007 2 581 . 1 . 1 45 45 CYS C C 13 177.117 0.00 . 1 . . . . B 297 CYS C . 35007 2 582 . 1 . 1 45 45 CYS CA C 13 56.125 0.08 . 1 . . . . B 297 CYS CA . 35007 2 583 . 1 . 1 45 45 CYS CB C 13 38.937 0.05 . 1 . . . . B 297 CYS CB . 35007 2 584 . 1 . 1 45 45 CYS N N 15 116.218 0.02 . 1 . . . . B 297 CYS N . 35007 2 585 . 1 . 1 46 46 GLU H H 1 7.559 0.00 . 1 . . . . B 298 GLU H . 35007 2 586 . 1 . 1 46 46 GLU HA H 1 4.541 0.01 . 1 . . . . B 298 GLU HA . 35007 2 587 . 1 . 1 46 46 GLU HB2 H 1 2.439 0.00 . 1 . . . . B 298 GLU HB2 . 35007 2 588 . 1 . 1 46 46 GLU HB3 H 1 2.243 0.01 . 1 . . . . B 298 GLU HB3 . 35007 2 589 . 1 . 1 46 46 GLU HG2 H 1 2.100 0.00 . 1 . . . . B 298 GLU HG2 . 35007 2 590 . 1 . 1 46 46 GLU HG3 H 1 2.216 0.00 . 1 . . . . B 298 GLU HG3 . 35007 2 591 . 1 . 1 46 46 GLU C C 13 175.820 0.01 . 1 . . . . B 298 GLU C . 35007 2 592 . 1 . 1 46 46 GLU CA C 13 55.411 0.07 . 1 . . . . B 298 GLU CA . 35007 2 593 . 1 . 1 46 46 GLU CB C 13 29.526 0.04 . 1 . . . . B 298 GLU CB . 35007 2 594 . 1 . 1 46 46 GLU CG C 13 35.924 0.03 . 1 . . . . B 298 GLU CG . 35007 2 595 . 1 . 1 46 46 GLU N N 15 116.001 0.01 . 1 . . . . B 298 GLU N . 35007 2 596 . 1 . 1 47 47 ASN H H 1 7.036 0.00 . 1 . . . . B 299 ASN H . 35007 2 597 . 1 . 1 47 47 ASN HA H 1 4.606 0.00 . 1 . . . . B 299 ASN HA . 35007 2 598 . 1 . 1 47 47 ASN HB2 H 1 2.713 0.00 . 1 . . . . B 299 ASN HB2 . 35007 2 599 . 1 . 1 47 47 ASN HB3 H 1 3.115 0.00 . 1 . . . . B 299 ASN HB3 . 35007 2 600 . 1 . 1 47 47 ASN HD21 H 1 7.499 0.00 . 1 . . . . B 299 ASN HD21 . 35007 2 601 . 1 . 1 47 47 ASN HD22 H 1 6.769 0.00 . 1 . . . . B 299 ASN HD22 . 35007 2 602 . 1 . 1 47 47 ASN C C 13 174.591 0.01 . 1 . . . . B 299 ASN C . 35007 2 603 . 1 . 1 47 47 ASN CA C 13 54.605 0.06 . 1 . . . . B 299 ASN CA . 35007 2 604 . 1 . 1 47 47 ASN CB C 13 37.338 0.05 . 1 . . . . B 299 ASN CB . 35007 2 605 . 1 . 1 47 47 ASN N N 15 113.442 0.01 . 1 . . . . B 299 ASN N . 35007 2 606 . 1 . 1 47 47 ASN ND2 N 15 112.139 0.03 . 1 . . . . B 299 ASN ND2 . 35007 2 607 . 1 . 1 48 48 LYS H H 1 8.086 0.00 . 1 . . . . B 300 LYS H . 35007 2 608 . 1 . 1 48 48 LYS HA H 1 4.530 0.00 . 1 . . . . B 300 LYS HA . 35007 2 609 . 1 . 1 48 48 LYS HB2 H 1 1.422 0.01 . 1 . . . . B 300 LYS HB2 . 35007 2 610 . 1 . 1 48 48 LYS HB3 H 1 2.048 0.01 . 1 . . . . B 300 LYS HB3 . 35007 2 611 . 1 . 1 48 48 LYS HG2 H 1 1.389 0.01 . 1 . . . . B 300 LYS HG2 . 35007 2 612 . 1 . 1 48 48 LYS HG3 H 1 1.500 0.01 . 1 . . . . B 300 LYS HG3 . 35007 2 613 . 1 . 1 48 48 LYS HD2 H 1 1.545 0.00 . 2 . . . . B 300 LYS HD2 . 35007 2 614 . 1 . 1 48 48 LYS HD3 H 1 1.545 0.00 . 2 . . . . B 300 LYS HD3 . 35007 2 615 . 1 . 1 48 48 LYS HE2 H 1 2.954 0.00 . 1 . . . . B 300 LYS HE2 . 35007 2 616 . 1 . 1 48 48 LYS HE3 H 1 3.000 0.00 . 1 . . . . B 300 LYS HE3 . 35007 2 617 . 1 . 1 48 48 LYS C C 13 175.554 0.00 . 1 . . . . B 300 LYS C . 35007 2 618 . 1 . 1 48 48 LYS CA C 13 55.937 0.06 . 1 . . . . B 300 LYS CA . 35007 2 619 . 1 . 1 48 48 LYS CB C 13 33.739 0.05 . 1 . . . . B 300 LYS CB . 35007 2 620 . 1 . 1 48 48 LYS CG C 13 26.293 0.03 . 1 . . . . B 300 LYS CG . 35007 2 621 . 1 . 1 48 48 LYS CD C 13 29.266 0.05 . 1 . . . . B 300 LYS CD . 35007 2 622 . 1 . 1 48 48 LYS CE C 13 42.599 0.04 . 1 . . . . B 300 LYS CE . 35007 2 623 . 1 . 1 48 48 LYS N N 15 117.733 0.01 . 1 . . . . B 300 LYS N . 35007 2 624 . 1 . 1 49 49 THR H H 1 8.502 0.00 . 1 . . . . B 301 THR H . 35007 2 625 . 1 . 1 49 49 THR HA H 1 4.338 0.01 . 1 . . . . B 301 THR HA . 35007 2 626 . 1 . 1 49 49 THR HB H 1 5.025 0.00 . 1 . . . . B 301 THR HB . 35007 2 627 . 1 . 1 49 49 THR HG21 H 1 1.208 0.00 . 1 . . . . B 301 THR HG21 . 35007 2 628 . 1 . 1 49 49 THR HG22 H 1 1.208 0.00 . 1 . . . . B 301 THR HG22 . 35007 2 629 . 1 . 1 49 49 THR HG23 H 1 1.208 0.00 . 1 . . . . B 301 THR HG23 . 35007 2 630 . 1 . 1 49 49 THR C C 13 175.894 0.01 . 1 . . . . B 301 THR C . 35007 2 631 . 1 . 1 49 49 THR CA C 13 59.633 0.08 . 1 . . . . B 301 THR CA . 35007 2 632 . 1 . 1 49 49 THR CB C 13 70.114 0.07 . 1 . . . . B 301 THR CB . 35007 2 633 . 1 . 1 49 49 THR CG2 C 13 22.064 0.04 . 1 . . . . B 301 THR CG2 . 35007 2 634 . 1 . 1 49 49 THR N N 15 108.369 0.02 . 1 . . . . B 301 THR N . 35007 2 635 . 1 . 1 50 50 TYR H H 1 9.756 0.01 . 1 . . . . B 302 TYR H . 35007 2 636 . 1 . 1 50 50 TYR HA H 1 4.527 0.00 . 1 . . . . B 302 TYR HA . 35007 2 637 . 1 . 1 50 50 TYR HB2 H 1 2.778 0.00 . 1 . . . . B 302 TYR HB2 . 35007 2 638 . 1 . 1 50 50 TYR HB3 H 1 3.243 0.00 . 1 . . . . B 302 TYR HB3 . 35007 2 639 . 1 . 1 50 50 TYR HD1 H 1 6.765 0.00 . 3 . . . . B 302 TYR HD1 . 35007 2 640 . 1 . 1 50 50 TYR HD2 H 1 6.765 0.00 . 3 . . . . B 302 TYR HD2 . 35007 2 641 . 1 . 1 50 50 TYR C C 13 179.800 0.02 . 1 . . . . B 302 TYR C . 35007 2 642 . 1 . 1 50 50 TYR CA C 13 60.100 0.06 . 1 . . . . B 302 TYR CA . 35007 2 643 . 1 . 1 50 50 TYR CB C 13 35.247 0.04 . 1 . . . . B 302 TYR CB . 35007 2 644 . 1 . 1 50 50 TYR CD1 C 13 131.444 0.00 . 1 . . . . B 302 TYR CD1 . 35007 2 645 . 1 . 1 50 50 TYR N N 15 122.525 0.02 . 1 . . . . B 302 TYR N . 35007 2 646 . 1 . 1 51 51 ALA H H 1 8.880 0.00 . 1 . . . . B 303 ALA H . 35007 2 647 . 1 . 1 51 51 ALA HA H 1 4.186 0.00 . 1 . . . . B 303 ALA HA . 35007 2 648 . 1 . 1 51 51 ALA HB1 H 1 1.501 0.00 . 1 . . . . B 303 ALA HB1 . 35007 2 649 . 1 . 1 51 51 ALA HB2 H 1 1.501 0.00 . 1 . . . . B 303 ALA HB2 . 35007 2 650 . 1 . 1 51 51 ALA HB3 H 1 1.501 0.00 . 1 . . . . B 303 ALA HB3 . 35007 2 651 . 1 . 1 51 51 ALA C C 13 181.411 0.01 . 1 . . . . B 303 ALA C . 35007 2 652 . 1 . 1 51 51 ALA CA C 13 54.816 0.06 . 1 . . . . B 303 ALA CA . 35007 2 653 . 1 . 1 51 51 ALA CB C 13 18.115 0.06 . 1 . . . . B 303 ALA CB . 35007 2 654 . 1 . 1 51 51 ALA N N 15 121.267 0.02 . 1 . . . . B 303 ALA N . 35007 2 655 . 1 . 1 52 52 ASP H H 1 7.873 0.00 . 1 . . . . B 304 ASP H . 35007 2 656 . 1 . 1 52 52 ASP HA H 1 4.364 0.01 . 1 . . . . B 304 ASP HA . 35007 2 657 . 1 . 1 52 52 ASP HB2 H 1 2.664 0.00 . 1 . . . . B 304 ASP HB2 . 35007 2 658 . 1 . 1 52 52 ASP HB3 H 1 3.218 0.00 . 1 . . . . B 304 ASP HB3 . 35007 2 659 . 1 . 1 52 52 ASP C C 13 178.226 0.05 . 1 . . . . B 304 ASP C . 35007 2 660 . 1 . 1 52 52 ASP CA C 13 57.108 0.08 . 1 . . . . B 304 ASP CA . 35007 2 661 . 1 . 1 52 52 ASP CB C 13 41.814 0.04 . 1 . . . . B 304 ASP CB . 35007 2 662 . 1 . 1 52 52 ASP N N 15 117.307 0.02 . 1 . . . . B 304 ASP N . 35007 2 663 . 1 . 1 53 53 VAL H H 1 7.498 0.00 . 1 . . . . B 305 VAL H . 35007 2 664 . 1 . 1 53 53 VAL HA H 1 4.400 0.01 . 1 . . . . B 305 VAL HA . 35007 2 665 . 1 . 1 53 53 VAL HB H 1 2.449 0.00 . 1 . . . . B 305 VAL HB . 35007 2 666 . 1 . 1 53 53 VAL HG11 H 1 1.092 0.06 . 1 . . . . B 305 VAL HG11 . 35007 2 667 . 1 . 1 53 53 VAL HG12 H 1 1.092 0.06 . 1 . . . . B 305 VAL HG12 . 35007 2 668 . 1 . 1 53 53 VAL HG13 H 1 1.092 0.06 . 1 . . . . B 305 VAL HG13 . 35007 2 669 . 1 . 1 53 53 VAL HG21 H 1 0.924 0.06 . 1 . . . . B 305 VAL HG21 . 35007 2 670 . 1 . 1 53 53 VAL HG22 H 1 0.924 0.06 . 1 . . . . B 305 VAL HG22 . 35007 2 671 . 1 . 1 53 53 VAL HG23 H 1 0.924 0.06 . 1 . . . . B 305 VAL HG23 . 35007 2 672 . 1 . 1 53 53 VAL C C 13 175.601 0.01 . 1 . . . . B 305 VAL C . 35007 2 673 . 1 . 1 53 53 VAL CA C 13 60.782 0.07 . 1 . . . . B 305 VAL CA . 35007 2 674 . 1 . 1 53 53 VAL CB C 13 31.550 0.04 . 1 . . . . B 305 VAL CB . 35007 2 675 . 1 . 1 53 53 VAL CG1 C 13 20.333 0.04 . 1 . . . . B 305 VAL CG1 . 35007 2 676 . 1 . 1 53 53 VAL CG2 C 13 21.794 0.03 . 1 . . . . B 305 VAL CG2 . 35007 2 677 . 1 . 1 53 53 VAL N N 15 111.706 0.03 . 1 . . . . B 305 VAL N . 35007 2 678 . 1 . 1 54 54 ASN H H 1 8.055 0.00 . 1 . . . . B 306 ASN H . 35007 2 679 . 1 . 1 54 54 ASN HA H 1 4.376 0.00 . 1 . . . . B 306 ASN HA . 35007 2 680 . 1 . 1 54 54 ASN HB2 H 1 2.770 0.00 . 1 . . . . B 306 ASN HB2 . 35007 2 681 . 1 . 1 54 54 ASN HB3 H 1 3.245 0.00 . 1 . . . . B 306 ASN HB3 . 35007 2 682 . 1 . 1 54 54 ASN HD21 H 1 7.515 0.00 . 1 . . . . B 306 ASN HD21 . 35007 2 683 . 1 . 1 54 54 ASN HD22 H 1 6.811 0.00 . 1 . . . . B 306 ASN HD22 . 35007 2 684 . 1 . 1 54 54 ASN C C 13 173.250 0.01 . 1 . . . . B 306 ASN C . 35007 2 685 . 1 . 1 54 54 ASN CA C 13 54.265 0.06 . 1 . . . . B 306 ASN CA . 35007 2 686 . 1 . 1 54 54 ASN CB C 13 37.009 0.06 . 1 . . . . B 306 ASN CB . 35007 2 687 . 1 . 1 54 54 ASN N N 15 117.684 0.02 . 1 . . . . B 306 ASN N . 35007 2 688 . 1 . 1 54 54 ASN ND2 N 15 111.918 0.01 . 1 . . . . B 306 ASN ND2 . 35007 2 689 . 1 . 1 55 55 ILE H H 1 7.793 0.00 . 1 . . . . B 307 ILE H . 35007 2 690 . 1 . 1 55 55 ILE HA H 1 4.686 0.01 . 1 . . . . B 307 ILE HA . 35007 2 691 . 1 . 1 55 55 ILE HB H 1 1.545 0.02 . 1 . . . . B 307 ILE HB . 35007 2 692 . 1 . 1 55 55 ILE HG12 H 1 1.491 0.28 . 2 . . . . B 307 ILE HG12 . 35007 2 693 . 1 . 1 55 55 ILE HG13 H 1 1.491 0.28 . 2 . . . . B 307 ILE HG13 . 35007 2 694 . 1 . 1 55 55 ILE HG21 H 1 0.752 0.01 . 1 . . . . B 307 ILE HG21 . 35007 2 695 . 1 . 1 55 55 ILE HG22 H 1 0.752 0.01 . 1 . . . . B 307 ILE HG22 . 35007 2 696 . 1 . 1 55 55 ILE HG23 H 1 0.752 0.01 . 1 . . . . B 307 ILE HG23 . 35007 2 697 . 1 . 1 55 55 ILE HD11 H 1 0.604 0.00 . 1 . . . . B 307 ILE HD11 . 35007 2 698 . 1 . 1 55 55 ILE HD12 H 1 0.604 0.00 . 1 . . . . B 307 ILE HD12 . 35007 2 699 . 1 . 1 55 55 ILE HD13 H 1 0.604 0.00 . 1 . . . . B 307 ILE HD13 . 35007 2 700 . 1 . 1 55 55 ILE C C 13 173.102 0.01 . 1 . . . . B 307 ILE C . 35007 2 701 . 1 . 1 55 55 ILE CA C 13 59.516 0.07 . 1 . . . . B 307 ILE CA . 35007 2 702 . 1 . 1 55 55 ILE CB C 13 42.524 0.03 . 1 . . . . B 307 ILE CB . 35007 2 703 . 1 . 1 55 55 ILE CG1 C 13 29.282 0.02 . 1 . . . . B 307 ILE CG1 . 35007 2 704 . 1 . 1 55 55 ILE CG2 C 13 15.904 0.01 . 1 . . . . B 307 ILE CG2 . 35007 2 705 . 1 . 1 55 55 ILE CD1 C 13 13.925 0.02 . 1 . . . . B 307 ILE CD1 . 35007 2 706 . 1 . 1 55 55 ILE N N 15 119.300 0.01 . 1 . . . . B 307 ILE N . 35007 2 707 . 1 . 1 56 56 ASP H H 1 7.952 0.00 . 1 . . . . B 308 ASP H . 35007 2 708 . 1 . 1 56 56 ASP HA H 1 4.489 0.00 . 1 . . . . B 308 ASP HA . 35007 2 709 . 1 . 1 56 56 ASP HB2 H 1 2.680 0.00 . 1 . . . . B 308 ASP HB2 . 35007 2 710 . 1 . 1 56 56 ASP HB3 H 1 3.425 0.01 . 1 . . . . B 308 ASP HB3 . 35007 2 711 . 1 . 1 56 56 ASP C C 13 175.472 0.01 . 1 . . . . B 308 ASP C . 35007 2 712 . 1 . 1 56 56 ASP CA C 13 54.223 0.07 . 1 . . . . B 308 ASP CA . 35007 2 713 . 1 . 1 56 56 ASP CB C 13 39.631 0.05 . 1 . . . . B 308 ASP CB . 35007 2 714 . 1 . 1 56 56 ASP N N 15 123.379 0.02 . 1 . . . . B 308 ASP N . 35007 2 715 . 1 . 1 57 57 ARG H H 1 9.931 0.00 . 1 . . . . B 309 ARG H . 35007 2 716 . 1 . 1 57 57 ARG HA H 1 3.547 0.01 . 1 . . . . B 309 ARG HA . 35007 2 717 . 1 . 1 57 57 ARG HB2 H 1 2.115 0.01 . 1 . . . . B 309 ARG HB2 . 35007 2 718 . 1 . 1 57 57 ARG HB3 H 1 1.949 0.01 . 1 . . . . B 309 ARG HB3 . 35007 2 719 . 1 . 1 57 57 ARG HG2 H 1 2.013 0.01 . 1 . . . . B 309 ARG HG2 . 35007 2 720 . 1 . 1 57 57 ARG HG3 H 1 2.132 0.01 . 1 . . . . B 309 ARG HG3 . 35007 2 721 . 1 . 1 57 57 ARG HD2 H 1 3.563 0.02 . 1 . . . . B 309 ARG HD2 . 35007 2 722 . 1 . 1 57 57 ARG HD3 H 1 3.583 0.00 . 1 . . . . B 309 ARG HD3 . 35007 2 723 . 1 . 1 57 57 ARG HE H 1 10.130 0.00 . 1 . . . . B 309 ARG HE . 35007 2 724 . 1 . 1 57 57 ARG C C 13 179.130 0.00 . 1 . . . . B 309 ARG C . 35007 2 725 . 1 . 1 57 57 ARG CA C 13 57.634 0.06 . 1 . . . . B 309 ARG CA . 35007 2 726 . 1 . 1 57 57 ARG CB C 13 30.928 0.06 . 1 . . . . B 309 ARG CB . 35007 2 727 . 1 . 1 57 57 ARG CG C 13 25.247 0.05 . 1 . . . . B 309 ARG CG . 35007 2 728 . 1 . 1 57 57 ARG CD C 13 44.358 0.07 . 1 . . . . B 309 ARG CD . 35007 2 729 . 1 . 1 57 57 ARG CZ C 13 160.764 0.00 . 1 . . . . B 309 ARG CZ . 35007 2 730 . 1 . 1 57 57 ARG N N 15 121.595 0.02 . 1 . . . . B 309 ARG N . 35007 2 731 . 1 . 1 57 57 ARG NE N 15 87.371 0.01 . 1 . . . . B 309 ARG NE . 35007 2 732 . 1 . 1 58 58 SER H H 1 9.573 0.00 . 1 . . . . B 310 SER H . 35007 2 733 . 1 . 1 58 58 SER HA H 1 4.839 0.00 . 1 . . . . B 310 SER HA . 35007 2 734 . 1 . 1 58 58 SER HB2 H 1 3.801 0.00 . 1 . . . . B 310 SER HB2 . 35007 2 735 . 1 . 1 58 58 SER HB3 H 1 3.876 0.00 . 1 . . . . B 310 SER HB3 . 35007 2 736 . 1 . 1 58 58 SER C C 13 178.547 0.00 . 1 . . . . B 310 SER C . 35007 2 737 . 1 . 1 58 58 SER CA C 13 60.248 0.02 . 1 . . . . B 310 SER CA . 35007 2 738 . 1 . 1 58 58 SER CB C 13 62.533 0.00 . 1 . . . . B 310 SER CB . 35007 2 739 . 1 . 1 58 58 SER N N 15 113.363 0.02 . 1 . . . . B 310 SER N . 35007 2 740 . 1 . 1 59 59 ARG H H 1 7.809 0.00 . 1 . . . . B 311 ARG H . 35007 2 741 . 1 . 1 59 59 ARG HA H 1 4.286 0.00 . 1 . . . . B 311 ARG HA . 35007 2 742 . 1 . 1 59 59 ARG HB2 H 1 1.675 0.00 . 2 . . . . B 311 ARG HB2 . 35007 2 743 . 1 . 1 59 59 ARG HB3 H 1 1.675 0.00 . 2 . . . . B 311 ARG HB3 . 35007 2 744 . 1 . 1 59 59 ARG HG2 H 1 1.561 0.00 . 1 . . . . B 311 ARG HG2 . 35007 2 745 . 1 . 1 59 59 ARG HG3 H 1 2.280 0.01 . 1 . . . . B 311 ARG HG3 . 35007 2 746 . 1 . 1 59 59 ARG HD2 H 1 3.258 0.01 . 1 . . . . B 311 ARG HD2 . 35007 2 747 . 1 . 1 59 59 ARG HD3 H 1 3.474 0.02 . 1 . . . . B 311 ARG HD3 . 35007 2 748 . 1 . 1 59 59 ARG HE H 1 8.384 0.00 . 1 . . . . B 311 ARG HE . 35007 2 749 . 1 . 1 59 59 ARG HH11 H 1 7.094 0.00 . 2 . . . . B 311 ARG HH11 . 35007 2 750 . 1 . 1 59 59 ARG HH12 H 1 7.094 0.00 . 2 . . . . B 311 ARG HH12 . 35007 2 751 . 1 . 1 59 59 ARG HH21 H 1 6.545 0.00 . 2 . . . . B 311 ARG HH21 . 35007 2 752 . 1 . 1 59 59 ARG HH22 H 1 6.545 0.00 . 2 . . . . B 311 ARG HH22 . 35007 2 753 . 1 . 1 59 59 ARG C C 13 178.469 0.01 . 1 . . . . B 311 ARG C . 35007 2 754 . 1 . 1 59 59 ARG CA C 13 60.375 0.06 . 1 . . . . B 311 ARG CA . 35007 2 755 . 1 . 1 59 59 ARG CB C 13 29.319 0.04 . 1 . . . . B 311 ARG CB . 35007 2 756 . 1 . 1 59 59 ARG CG C 13 30.338 0.02 . 1 . . . . B 311 ARG CG . 35007 2 757 . 1 . 1 59 59 ARG CD C 13 43.377 0.11 . 1 . . . . B 311 ARG CD . 35007 2 758 . 1 . 1 59 59 ARG CZ C 13 159.775 0.00 . 1 . . . . B 311 ARG CZ . 35007 2 759 . 1 . 1 59 59 ARG N N 15 129.272 0.02 . 1 . . . . B 311 ARG N . 35007 2 760 . 1 . 1 59 59 ARG NE N 15 86.368 0.01 . 1 . . . . B 311 ARG NE . 35007 2 761 . 1 . 1 60 60 GLY H H 1 8.059 0.01 . 1 . . . . B 312 GLY H . 35007 2 762 . 1 . 1 60 60 GLY HA2 H 1 2.781 0.00 . 1 . . . . B 312 GLY HA2 . 35007 2 763 . 1 . 1 60 60 GLY HA3 H 1 3.404 0.00 . 1 . . . . B 312 GLY HA3 . 35007 2 764 . 1 . 1 60 60 GLY C C 13 173.695 0.00 . 1 . . . . B 312 GLY C . 35007 2 765 . 1 . 1 60 60 GLY CA C 13 48.608 0.05 . 1 . . . . B 312 GLY CA . 35007 2 766 . 1 . 1 60 60 GLY N N 15 109.905 0.02 . 1 . . . . B 312 GLY N . 35007 2 767 . 1 . 1 61 61 ASP H H 1 8.541 0.00 . 1 . . . . B 313 ASP H . 35007 2 768 . 1 . 1 61 61 ASP HA H 1 4.619 0.01 . 1 . . . . B 313 ASP HA . 35007 2 769 . 1 . 1 61 61 ASP HB2 H 1 2.579 0.00 . 1 . . . . B 313 ASP HB2 . 35007 2 770 . 1 . 1 61 61 ASP HB3 H 1 3.170 0.01 . 1 . . . . B 313 ASP HB3 . 35007 2 771 . 1 . 1 61 61 ASP C C 13 177.466 0.02 . 1 . . . . B 313 ASP C . 35007 2 772 . 1 . 1 61 61 ASP CA C 13 57.428 0.06 . 1 . . . . B 313 ASP CA . 35007 2 773 . 1 . 1 61 61 ASP CB C 13 40.626 0.01 . 1 . . . . B 313 ASP CB . 35007 2 774 . 1 . 1 61 61 ASP N N 15 119.781 0.04 . 1 . . . . B 313 ASP N . 35007 2 775 . 1 . 1 62 62 TRP H H 1 8.037 0.01 . 1 . . . . B 314 TRP H . 35007 2 776 . 1 . 1 62 62 TRP HA H 1 3.988 0.00 . 1 . . . . B 314 TRP HA . 35007 2 777 . 1 . 1 62 62 TRP HB2 H 1 3.738 0.00 . 1 . . . . B 314 TRP HB2 . 35007 2 778 . 1 . 1 62 62 TRP HB3 H 1 3.468 0.11 . 1 . . . . B 314 TRP HB3 . 35007 2 779 . 1 . 1 62 62 TRP HD1 H 1 6.137 0.02 . 1 . . . . B 314 TRP HD1 . 35007 2 780 . 1 . 1 62 62 TRP HE1 H 1 9.666 0.01 . 1 . . . . B 314 TRP HE1 . 35007 2 781 . 1 . 1 62 62 TRP HE3 H 1 6.475 0.01 . 1 . . . . B 314 TRP HE3 . 35007 2 782 . 1 . 1 62 62 TRP HZ2 H 1 6.975 0.00 . 1 . . . . B 314 TRP HZ2 . 35007 2 783 . 1 . 1 62 62 TRP HZ3 H 1 6.506 0.01 . 1 . . . . B 314 TRP HZ3 . 35007 2 784 . 1 . 1 62 62 TRP HH2 H 1 6.481 0.00 . 1 . . . . B 314 TRP HH2 . 35007 2 785 . 1 . 1 62 62 TRP C C 13 176.007 0.01 . 1 . . . . B 314 TRP C . 35007 2 786 . 1 . 1 62 62 TRP CA C 13 60.362 0.05 . 1 . . . . B 314 TRP CA . 35007 2 787 . 1 . 1 62 62 TRP CB C 13 30.379 0.04 . 1 . . . . B 314 TRP CB . 35007 2 788 . 1 . 1 62 62 TRP CD1 C 13 125.200 0.03 . 1 . . . . B 314 TRP CD1 . 35007 2 789 . 1 . 1 62 62 TRP CE3 C 13 118.224 0.02 . 1 . . . . B 314 TRP CE3 . 35007 2 790 . 1 . 1 62 62 TRP CZ2 C 13 113.463 0.01 . 1 . . . . B 314 TRP CZ2 . 35007 2 791 . 1 . 1 62 62 TRP CZ3 C 13 120.851 0.01 . 1 . . . . B 314 TRP CZ3 . 35007 2 792 . 1 . 1 62 62 TRP CH2 C 13 123.094 0.02 . 1 . . . . B 314 TRP CH2 . 35007 2 793 . 1 . 1 62 62 TRP N N 15 118.416 0.02 . 1 . . . . B 314 TRP N . 35007 2 794 . 1 . 1 62 62 TRP NE1 N 15 129.048 0.00 . 1 . . . . B 314 TRP NE1 . 35007 2 795 . 1 . 1 63 63 HIS H H 1 8.511 0.01 . 1 . . . . B 315 HIS H . 35007 2 796 . 1 . 1 63 63 HIS HA H 1 4.023 0.01 . 1 . . . . B 315 HIS HA . 35007 2 797 . 1 . 1 63 63 HIS HB2 H 1 3.016 0.01 . 1 . . . . B 315 HIS HB2 . 35007 2 798 . 1 . 1 63 63 HIS HB3 H 1 3.090 0.01 . 1 . . . . B 315 HIS HB3 . 35007 2 799 . 1 . 1 63 63 HIS HD2 H 1 7.463 0.00 . 1 . . . . B 315 HIS HD2 . 35007 2 800 . 1 . 1 63 63 HIS HE1 H 1 8.036 0.02 . 1 . . . . B 315 HIS HE1 . 35007 2 801 . 1 . 1 63 63 HIS C C 13 179.704 0.00 . 1 . . . . B 315 HIS C . 35007 2 802 . 1 . 1 63 63 HIS CA C 13 60.737 0.09 . 1 . . . . B 315 HIS CA . 35007 2 803 . 1 . 1 63 63 HIS CB C 13 31.359 0.06 . 1 . . . . B 315 HIS CB . 35007 2 804 . 1 . 1 63 63 HIS CD2 C 13 118.948 0.01 . 1 . . . . B 315 HIS CD2 . 35007 2 805 . 1 . 1 63 63 HIS CE1 C 13 138.026 0.00 . 1 . . . . B 315 HIS CE1 . 35007 2 806 . 1 . 1 63 63 HIS N N 15 113.680 0.05 . 1 . . . . B 315 HIS N . 35007 2 807 . 1 . 1 64 64 VAL H H 1 8.867 0.01 . 1 . . . . B 316 VAL H . 35007 2 808 . 1 . 1 64 64 VAL HA H 1 3.666 0.00 . 1 . . . . B 316 VAL HA . 35007 2 809 . 1 . 1 64 64 VAL HB H 1 2.392 0.01 . 1 . . . . B 316 VAL HB . 35007 2 810 . 1 . 1 64 64 VAL HG11 H 1 0.929 0.00 . 1 . . . . B 316 VAL HG11 . 35007 2 811 . 1 . 1 64 64 VAL HG12 H 1 0.929 0.00 . 1 . . . . B 316 VAL HG12 . 35007 2 812 . 1 . 1 64 64 VAL HG13 H 1 0.929 0.00 . 1 . . . . B 316 VAL HG13 . 35007 2 813 . 1 . 1 64 64 VAL HG21 H 1 1.224 0.00 . 1 . . . . B 316 VAL HG21 . 35007 2 814 . 1 . 1 64 64 VAL HG22 H 1 1.224 0.00 . 1 . . . . B 316 VAL HG22 . 35007 2 815 . 1 . 1 64 64 VAL HG23 H 1 1.224 0.00 . 1 . . . . B 316 VAL HG23 . 35007 2 816 . 1 . 1 64 64 VAL C C 13 177.383 0.00 . 1 . . . . B 316 VAL C . 35007 2 817 . 1 . 1 64 64 VAL CA C 13 67.382 0.08 . 1 . . . . B 316 VAL CA . 35007 2 818 . 1 . 1 64 64 VAL CB C 13 31.393 0.09 . 1 . . . . B 316 VAL CB . 35007 2 819 . 1 . 1 64 64 VAL CG1 C 13 22.265 0.08 . 1 . . . . B 316 VAL CG1 . 35007 2 820 . 1 . 1 64 64 VAL CG2 C 13 23.537 0.01 . 1 . . . . B 316 VAL CG2 . 35007 2 821 . 1 . 1 64 64 VAL N N 15 121.222 0.05 . 1 . . . . B 316 VAL N . 35007 2 822 . 1 . 1 65 65 ILE H H 1 8.884 0.01 . 1 . . . . B 317 ILE H . 35007 2 823 . 1 . 1 65 65 ILE HA H 1 3.495 0.00 . 1 . . . . B 317 ILE HA . 35007 2 824 . 1 . 1 65 65 ILE HB H 1 1.804 0.00 . 1 . . . . B 317 ILE HB . 35007 2 825 . 1 . 1 65 65 ILE HG12 H 1 2.278 0.00 . 1 . . . . B 317 ILE HG12 . 35007 2 826 . 1 . 1 65 65 ILE HG13 H 1 0.900 0.01 . 1 . . . . B 317 ILE HG13 . 35007 2 827 . 1 . 1 65 65 ILE HG21 H 1 0.793 0.00 . 1 . . . . B 317 ILE HG21 . 35007 2 828 . 1 . 1 65 65 ILE HG22 H 1 0.793 0.00 . 1 . . . . B 317 ILE HG22 . 35007 2 829 . 1 . 1 65 65 ILE HG23 H 1 0.793 0.00 . 1 . . . . B 317 ILE HG23 . 35007 2 830 . 1 . 1 65 65 ILE HD11 H 1 0.905 0.00 . 1 . . . . B 317 ILE HD11 . 35007 2 831 . 1 . 1 65 65 ILE HD12 H 1 0.905 0.00 . 1 . . . . B 317 ILE HD12 . 35007 2 832 . 1 . 1 65 65 ILE HD13 H 1 0.905 0.00 . 1 . . . . B 317 ILE HD13 . 35007 2 833 . 1 . 1 65 65 ILE C C 13 177.625 0.00 . 1 . . . . B 317 ILE C . 35007 2 834 . 1 . 1 65 65 ILE CA C 13 67.317 0.05 . 1 . . . . B 317 ILE CA . 35007 2 835 . 1 . 1 65 65 ILE CB C 13 37.260 0.04 . 1 . . . . B 317 ILE CB . 35007 2 836 . 1 . 1 65 65 ILE CG1 C 13 31.337 0.05 . 1 . . . . B 317 ILE CG1 . 35007 2 837 . 1 . 1 65 65 ILE CG2 C 13 17.678 0.01 . 1 . . . . B 317 ILE CG2 . 35007 2 838 . 1 . 1 65 65 ILE CD1 C 13 14.174 0.01 . 1 . . . . B 317 ILE CD1 . 35007 2 839 . 1 . 1 65 65 ILE N N 15 119.750 0.03 . 1 . . . . B 317 ILE N . 35007 2 840 . 1 . 1 66 66 LEU H H 1 8.263 0.00 . 1 . . . . B 318 LEU H . 35007 2 841 . 1 . 1 66 66 LEU HA H 1 3.548 0.01 . 1 . . . . B 318 LEU HA . 35007 2 842 . 1 . 1 66 66 LEU HB2 H 1 1.507 0.01 . 1 . . . . B 318 LEU HB2 . 35007 2 843 . 1 . 1 66 66 LEU HB3 H 1 1.002 0.01 . 1 . . . . B 318 LEU HB3 . 35007 2 844 . 1 . 1 66 66 LEU HG H 1 0.827 0.00 . 1 . . . . B 318 LEU HG . 35007 2 845 . 1 . 1 66 66 LEU HD11 H 1 -0.045 0.00 . 1 . . . . B 318 LEU HD11 . 35007 2 846 . 1 . 1 66 66 LEU HD12 H 1 -0.045 0.00 . 1 . . . . B 318 LEU HD12 . 35007 2 847 . 1 . 1 66 66 LEU HD13 H 1 -0.045 0.00 . 1 . . . . B 318 LEU HD13 . 35007 2 848 . 1 . 1 66 66 LEU HD21 H 1 0.211 0.00 . 1 . . . . B 318 LEU HD21 . 35007 2 849 . 1 . 1 66 66 LEU HD22 H 1 0.211 0.00 . 1 . . . . B 318 LEU HD22 . 35007 2 850 . 1 . 1 66 66 LEU HD23 H 1 0.211 0.00 . 1 . . . . B 318 LEU HD23 . 35007 2 851 . 1 . 1 66 66 LEU C C 13 178.668 0.02 . 1 . . . . B 318 LEU C . 35007 2 852 . 1 . 1 66 66 LEU CA C 13 58.748 0.05 . 1 . . . . B 318 LEU CA . 35007 2 853 . 1 . 1 66 66 LEU CB C 13 42.067 0.03 . 1 . . . . B 318 LEU CB . 35007 2 854 . 1 . 1 66 66 LEU CG C 13 26.868 0.01 . 1 . . . . B 318 LEU CG . 35007 2 855 . 1 . 1 66 66 LEU CD1 C 13 24.049 0.01 . 1 . . . . B 318 LEU CD1 . 35007 2 856 . 1 . 1 66 66 LEU CD2 C 13 23.784 0.04 . 1 . . . . B 318 LEU CD2 . 35007 2 857 . 1 . 1 66 66 LEU N N 15 119.072 0.04 . 1 . . . . B 318 LEU N . 35007 2 858 . 1 . 1 67 67 TYR H H 1 7.545 0.01 . 1 . . . . B 319 TYR H . 35007 2 859 . 1 . 1 67 67 TYR HA H 1 3.938 0.00 . 1 . . . . B 319 TYR HA . 35007 2 860 . 1 . 1 67 67 TYR HB2 H 1 3.249 0.00 . 2 . . . . B 319 TYR HB2 . 35007 2 861 . 1 . 1 67 67 TYR HB3 H 1 3.249 0.00 . 2 . . . . B 319 TYR HB3 . 35007 2 862 . 1 . 1 67 67 TYR HD1 H 1 6.988 0.00 . 3 . . . . B 319 TYR HD1 . 35007 2 863 . 1 . 1 67 67 TYR HD2 H 1 6.988 0.00 . 3 . . . . B 319 TYR HD2 . 35007 2 864 . 1 . 1 67 67 TYR HE1 H 1 6.553 0.00 . 3 . . . . B 319 TYR HE1 . 35007 2 865 . 1 . 1 67 67 TYR HE2 H 1 6.553 0.00 . 3 . . . . B 319 TYR HE2 . 35007 2 866 . 1 . 1 67 67 TYR C C 13 179.467 0.02 . 1 . . . . B 319 TYR C . 35007 2 867 . 1 . 1 67 67 TYR CA C 13 63.025 0.07 . 1 . . . . B 319 TYR CA . 35007 2 868 . 1 . 1 67 67 TYR CB C 13 38.935 0.04 . 1 . . . . B 319 TYR CB . 35007 2 869 . 1 . 1 67 67 TYR CD1 C 13 133.067 0.02 . 1 . . . . B 319 TYR CD1 . 35007 2 870 . 1 . 1 67 67 TYR CE2 C 13 117.854 0.02 . 1 . . . . B 319 TYR CE2 . 35007 2 871 . 1 . 1 67 67 TYR N N 15 117.385 0.02 . 1 . . . . B 319 TYR N . 35007 2 872 . 1 . 1 68 68 LEU H H 1 8.838 0.00 . 1 . . . . B 320 LEU H . 35007 2 873 . 1 . 1 68 68 LEU HA H 1 3.917 0.01 . 1 . . . . B 320 LEU HA . 35007 2 874 . 1 . 1 68 68 LEU HB2 H 1 2.131 0.01 . 1 . . . . B 320 LEU HB2 . 35007 2 875 . 1 . 1 68 68 LEU HB3 H 1 1.654 0.00 . 1 . . . . B 320 LEU HB3 . 35007 2 876 . 1 . 1 68 68 LEU HG H 1 2.199 0.00 . 1 . . . . B 320 LEU HG . 35007 2 877 . 1 . 1 68 68 LEU HD11 H 1 0.902 0.00 . 1 . . . . B 320 LEU HD11 . 35007 2 878 . 1 . 1 68 68 LEU HD12 H 1 0.902 0.00 . 1 . . . . B 320 LEU HD12 . 35007 2 879 . 1 . 1 68 68 LEU HD13 H 1 0.902 0.00 . 1 . . . . B 320 LEU HD13 . 35007 2 880 . 1 . 1 68 68 LEU HD21 H 1 0.856 0.00 . 1 . . . . B 320 LEU HD21 . 35007 2 881 . 1 . 1 68 68 LEU HD22 H 1 0.856 0.00 . 1 . . . . B 320 LEU HD22 . 35007 2 882 . 1 . 1 68 68 LEU HD23 H 1 0.856 0.00 . 1 . . . . B 320 LEU HD23 . 35007 2 883 . 1 . 1 68 68 LEU C C 13 179.083 0.02 . 1 . . . . B 320 LEU C . 35007 2 884 . 1 . 1 68 68 LEU CA C 13 58.836 0.06 . 1 . . . . B 320 LEU CA . 35007 2 885 . 1 . 1 68 68 LEU CB C 13 40.504 0.04 . 1 . . . . B 320 LEU CB . 35007 2 886 . 1 . 1 68 68 LEU CG C 13 26.739 0.01 . 1 . . . . B 320 LEU CG . 35007 2 887 . 1 . 1 68 68 LEU CD1 C 13 27.879 0.02 . 1 . . . . B 320 LEU CD1 . 35007 2 888 . 1 . 1 68 68 LEU CD2 C 13 22.212 0.02 . 1 . . . . B 320 LEU CD2 . 35007 2 889 . 1 . 1 68 68 LEU N N 15 121.337 0.05 . 1 . . . . B 320 LEU N . 35007 2 890 . 1 . 1 69 69 MET H H 1 8.981 0.00 . 1 . . . . B 321 MET H . 35007 2 891 . 1 . 1 69 69 MET HA H 1 3.999 0.01 . 1 . . . . B 321 MET HA . 35007 2 892 . 1 . 1 69 69 MET HB2 H 1 2.095 0.00 . 1 . . . . B 321 MET HB2 . 35007 2 893 . 1 . 1 69 69 MET HB3 H 1 1.983 0.01 . 1 . . . . B 321 MET HB3 . 35007 2 894 . 1 . 1 69 69 MET HG2 H 1 2.322 0.00 . 1 . . . . B 321 MET HG2 . 35007 2 895 . 1 . 1 69 69 MET HG3 H 1 3.150 0.00 . 1 . . . . B 321 MET HG3 . 35007 2 896 . 1 . 1 69 69 MET HE1 H 1 2.050 0.00 . 1 . . . . B 321 MET HE1 . 35007 2 897 . 1 . 1 69 69 MET HE2 H 1 2.050 0.00 . 1 . . . . B 321 MET HE2 . 35007 2 898 . 1 . 1 69 69 MET HE3 H 1 2.050 0.00 . 1 . . . . B 321 MET HE3 . 35007 2 899 . 1 . 1 69 69 MET C C 13 179.576 0.01 . 1 . . . . B 321 MET C . 35007 2 900 . 1 . 1 69 69 MET CA C 13 60.140 0.06 . 1 . . . . B 321 MET CA . 35007 2 901 . 1 . 1 69 69 MET CB C 13 34.052 0.06 . 1 . . . . B 321 MET CB . 35007 2 902 . 1 . 1 69 69 MET CG C 13 34.669 0.00 . 1 . . . . B 321 MET CG . 35007 2 903 . 1 . 1 69 69 MET CE C 13 19.563 0.00 . 1 . . . . B 321 MET CE . 35007 2 904 . 1 . 1 69 69 MET N N 15 118.968 0.03 . 1 . . . . B 321 MET N . 35007 2 905 . 1 . 1 70 70 LYS H H 1 8.132 0.00 . 1 . . . . B 322 LYS H . 35007 2 906 . 1 . 1 70 70 LYS HA H 1 3.837 0.00 . 1 . . . . B 322 LYS HA . 35007 2 907 . 1 . 1 70 70 LYS HB2 H 1 1.678 0.05 . 1 . . . . B 322 LYS HB2 . 35007 2 908 . 1 . 1 70 70 LYS HB3 H 1 1.598 0.05 . 1 . . . . B 322 LYS HB3 . 35007 2 909 . 1 . 1 70 70 LYS HG2 H 1 1.026 0.01 . 1 . . . . B 322 LYS HG2 . 35007 2 910 . 1 . 1 70 70 LYS HG3 H 1 1.548 0.00 . 1 . . . . B 322 LYS HG3 . 35007 2 911 . 1 . 1 70 70 LYS HD2 H 1 1.307 0.01 . 1 . . . . B 322 LYS HD2 . 35007 2 912 . 1 . 1 70 70 LYS HD3 H 1 1.424 0.00 . 1 . . . . B 322 LYS HD3 . 35007 2 913 . 1 . 1 70 70 LYS HE2 H 1 2.374 0.00 . 1 . . . . B 322 LYS HE2 . 35007 2 914 . 1 . 1 70 70 LYS HE3 H 1 2.434 0.00 . 1 . . . . B 322 LYS HE3 . 35007 2 915 . 1 . 1 70 70 LYS C C 13 176.960 0.01 . 1 . . . . B 322 LYS C . 35007 2 916 . 1 . 1 70 70 LYS CA C 13 59.064 0.05 . 1 . . . . B 322 LYS CA . 35007 2 917 . 1 . 1 70 70 LYS CB C 13 32.390 0.03 . 1 . . . . B 322 LYS CB . 35007 2 918 . 1 . 1 70 70 LYS CG C 13 26.780 0.03 . 1 . . . . B 322 LYS CG . 35007 2 919 . 1 . 1 70 70 LYS CD C 13 29.600 0.05 . 1 . . . . B 322 LYS CD . 35007 2 920 . 1 . 1 70 70 LYS CE C 13 41.282 0.01 . 1 . . . . B 322 LYS CE . 35007 2 921 . 1 . 1 70 70 LYS N N 15 117.842 0.02 . 1 . . . . B 322 LYS N . 35007 2 922 . 1 . 1 71 71 HIS H H 1 7.663 0.00 . 1 . . . . B 323 HIS H . 35007 2 923 . 1 . 1 71 71 HIS HA H 1 4.436 0.01 . 1 . . . . B 323 HIS HA . 35007 2 924 . 1 . 1 71 71 HIS HB2 H 1 2.651 0.01 . 1 . . . . B 323 HIS HB2 . 35007 2 925 . 1 . 1 71 71 HIS HB3 H 1 3.642 0.01 . 1 . . . . B 323 HIS HB3 . 35007 2 926 . 1 . 1 71 71 HIS HD2 H 1 6.969 0.00 . 1 . . . . B 323 HIS HD2 . 35007 2 927 . 1 . 1 71 71 HIS HE1 H 1 7.771 0.04 . 1 . . . . B 323 HIS HE1 . 35007 2 928 . 1 . 1 71 71 HIS C C 13 174.272 0.01 . 1 . . . . B 323 HIS C . 35007 2 929 . 1 . 1 71 71 HIS CA C 13 56.948 0.07 . 1 . . . . B 323 HIS CA . 35007 2 930 . 1 . 1 71 71 HIS CB C 13 28.013 0.04 . 1 . . . . B 323 HIS CB . 35007 2 931 . 1 . 1 71 71 HIS CD2 C 13 120.711 0.01 . 1 . . . . B 323 HIS CD2 . 35007 2 932 . 1 . 1 71 71 HIS CE1 C 13 136.372 0.07 . 1 . . . . B 323 HIS CE1 . 35007 2 933 . 1 . 1 71 71 HIS N N 15 116.287 0.03 . 1 . . . . B 323 HIS N . 35007 2 934 . 1 . 1 72 72 GLY H H 1 7.729 0.00 . 1 . . . . B 324 GLY H . 35007 2 935 . 1 . 1 72 72 GLY HA2 H 1 3.872 0.00 . 1 . . . . B 324 GLY HA2 . 35007 2 936 . 1 . 1 72 72 GLY HA3 H 1 4.237 0.00 . 1 . . . . B 324 GLY HA3 . 35007 2 937 . 1 . 1 72 72 GLY C C 13 172.276 0.01 . 1 . . . . B 324 GLY C . 35007 2 938 . 1 . 1 72 72 GLY CA C 13 45.995 0.08 . 1 . . . . B 324 GLY CA . 35007 2 939 . 1 . 1 72 72 GLY N N 15 106.978 0.01 . 1 . . . . B 324 GLY N . 35007 2 940 . 1 . 1 73 73 VAL H H 1 8.276 0.01 . 1 . . . . B 325 VAL H . 35007 2 941 . 1 . 1 73 73 VAL HA H 1 4.484 0.00 . 1 . . . . B 325 VAL HA . 35007 2 942 . 1 . 1 73 73 VAL HB H 1 2.143 0.01 . 1 . . . . B 325 VAL HB . 35007 2 943 . 1 . 1 73 73 VAL HG11 H 1 0.899 0.02 . 1 . . . . B 325 VAL HG11 . 35007 2 944 . 1 . 1 73 73 VAL HG12 H 1 0.899 0.02 . 1 . . . . B 325 VAL HG12 . 35007 2 945 . 1 . 1 73 73 VAL HG13 H 1 0.899 0.02 . 1 . . . . B 325 VAL HG13 . 35007 2 946 . 1 . 1 73 73 VAL HG21 H 1 0.858 0.02 . 1 . . . . B 325 VAL HG21 . 35007 2 947 . 1 . 1 73 73 VAL HG22 H 1 0.858 0.02 . 1 . . . . B 325 VAL HG22 . 35007 2 948 . 1 . 1 73 73 VAL HG23 H 1 0.858 0.02 . 1 . . . . B 325 VAL HG23 . 35007 2 949 . 1 . 1 73 73 VAL C C 13 172.956 0.01 . 1 . . . . B 325 VAL C . 35007 2 950 . 1 . 1 73 73 VAL CA C 13 61.017 0.07 . 1 . . . . B 325 VAL CA . 35007 2 951 . 1 . 1 73 73 VAL CB C 13 30.061 0.04 . 1 . . . . B 325 VAL CB . 35007 2 952 . 1 . 1 73 73 VAL CG1 C 13 20.144 0.01 . 1 . . . . B 325 VAL CG1 . 35007 2 953 . 1 . 1 73 73 VAL CG2 C 13 20.905 0.06 . 1 . . . . B 325 VAL CG2 . 35007 2 954 . 1 . 1 73 73 VAL N N 15 124.233 0.01 . 1 . . . . B 325 VAL N . 35007 2 955 . 1 . 1 74 74 THR H H 1 8.000 0.00 . 1 . . . . B 326 THR H . 35007 2 956 . 1 . 1 74 74 THR HA H 1 4.327 0.00 . 1 . . . . B 326 THR HA . 35007 2 957 . 1 . 1 74 74 THR HB H 1 3.969 0.00 . 1 . . . . B 326 THR HB . 35007 2 958 . 1 . 1 74 74 THR HG21 H 1 0.897 0.00 . 1 . . . . B 326 THR HG21 . 35007 2 959 . 1 . 1 74 74 THR HG22 H 1 0.897 0.00 . 1 . . . . B 326 THR HG22 . 35007 2 960 . 1 . 1 74 74 THR HG23 H 1 0.897 0.00 . 1 . . . . B 326 THR HG23 . 35007 2 961 . 1 . 1 74 74 THR C C 13 173.766 0.01 . 1 . . . . B 326 THR C . 35007 2 962 . 1 . 1 74 74 THR CA C 13 60.713 0.09 . 1 . . . . B 326 THR CA . 35007 2 963 . 1 . 1 74 74 THR CB C 13 67.975 0.08 . 1 . . . . B 326 THR CB . 35007 2 964 . 1 . 1 74 74 THR CG2 C 13 22.529 0.04 . 1 . . . . B 326 THR CG2 . 35007 2 965 . 1 . 1 74 74 THR N N 15 110.492 0.02 . 1 . . . . B 326 THR N . 35007 2 966 . 1 . 1 75 75 ASP H H 1 7.661 0.01 . 1 . . . . B 327 ASP H . 35007 2 967 . 1 . 1 75 75 ASP HA H 1 4.225 0.01 . 1 . . . . B 327 ASP HA . 35007 2 968 . 1 . 1 75 75 ASP HB2 H 1 2.396 0.01 . 1 . . . . B 327 ASP HB2 . 35007 2 969 . 1 . 1 75 75 ASP HB3 H 1 2.588 0.00 . 1 . . . . B 327 ASP HB3 . 35007 2 970 . 1 . 1 75 75 ASP C C 13 176.001 0.00 . 1 . . . . B 327 ASP C . 35007 2 971 . 1 . 1 75 75 ASP CA C 13 51.578 0.05 . 1 . . . . B 327 ASP CA . 35007 2 972 . 1 . 1 75 75 ASP CB C 13 42.568 0.05 . 1 . . . . B 327 ASP CB . 35007 2 973 . 1 . 1 75 75 ASP N N 15 120.990 0.02 . 1 . . . . B 327 ASP N . 35007 2 974 . 1 . 1 76 76 PRO HA H 1 4.091 0.00 . 1 . . . . B 328 PRO HA . 35007 2 975 . 1 . 1 76 76 PRO HB2 H 1 2.296 0.02 . 1 . . . . B 328 PRO HB2 . 35007 2 976 . 1 . 1 76 76 PRO HB3 H 1 2.254 0.01 . 1 . . . . B 328 PRO HB3 . 35007 2 977 . 1 . 1 76 76 PRO HG2 H 1 1.920 0.07 . 1 . . . . B 328 PRO HG2 . 35007 2 978 . 1 . 1 76 76 PRO HG3 H 1 1.760 0.06 . 1 . . . . B 328 PRO HG3 . 35007 2 979 . 1 . 1 76 76 PRO HD2 H 1 3.710 0.00 . 1 . . . . B 328 PRO HD2 . 35007 2 980 . 1 . 1 76 76 PRO HD3 H 1 4.304 0.00 . 1 . . . . B 328 PRO HD3 . 35007 2 981 . 1 . 1 76 76 PRO C C 13 177.360 0.02 . 1 . . . . B 328 PRO C . 35007 2 982 . 1 . 1 76 76 PRO CA C 13 65.255 0.09 . 1 . . . . B 328 PRO CA . 35007 2 983 . 1 . 1 76 76 PRO CB C 13 32.707 0.06 . 1 . . . . B 328 PRO CB . 35007 2 984 . 1 . 1 76 76 PRO CG C 13 27.835 0.01 . 1 . . . . B 328 PRO CG . 35007 2 985 . 1 . 1 76 76 PRO CD C 13 50.437 0.03 . 1 . . . . B 328 PRO CD . 35007 2 986 . 1 . 1 77 77 ASP H H 1 8.248 0.00 . 1 . . . . B 329 ASP H . 35007 2 987 . 1 . 1 77 77 ASP HA H 1 4.535 0.00 . 1 . . . . B 329 ASP HA . 35007 2 988 . 1 . 1 77 77 ASP HB2 H 1 2.655 0.01 . 1 . . . . B 329 ASP HB2 . 35007 2 989 . 1 . 1 77 77 ASP HB3 H 1 2.719 0.00 . 1 . . . . B 329 ASP HB3 . 35007 2 990 . 1 . 1 77 77 ASP C C 13 179.516 0.01 . 1 . . . . B 329 ASP C . 35007 2 991 . 1 . 1 77 77 ASP CA C 13 57.459 0.07 . 1 . . . . B 329 ASP CA . 35007 2 992 . 1 . 1 77 77 ASP CB C 13 40.313 0.04 . 1 . . . . B 329 ASP CB . 35007 2 993 . 1 . 1 77 77 ASP N N 15 115.494 0.02 . 1 . . . . B 329 ASP N . 35007 2 994 . 1 . 1 78 78 LYS H H 1 7.457 0.01 . 1 . . . . B 330 LYS H . 35007 2 995 . 1 . 1 78 78 LYS HA H 1 4.010 0.00 . 1 . . . . B 330 LYS HA . 35007 2 996 . 1 . 1 78 78 LYS HB2 H 1 1.804 0.12 . 1 . . . . B 330 LYS HB2 . 35007 2 997 . 1 . 1 78 78 LYS HB3 H 1 1.572 0.11 . 1 . . . . B 330 LYS HB3 . 35007 2 998 . 1 . 1 78 78 LYS HG2 H 1 1.377 0.00 . 1 . . . . B 330 LYS HG2 . 35007 2 999 . 1 . 1 78 78 LYS HG3 H 1 1.481 0.00 . 1 . . . . B 330 LYS HG3 . 35007 2 1000 . 1 . 1 78 78 LYS HD2 H 1 2.210 0.01 . 2 . . . . B 330 LYS HD2 . 35007 2 1001 . 1 . 1 78 78 LYS HD3 H 1 2.210 0.01 . 2 . . . . B 330 LYS HD3 . 35007 2 1002 . 1 . 1 78 78 LYS HE2 H 1 2.928 0.01 . 1 . . . . B 330 LYS HE2 . 35007 2 1003 . 1 . 1 78 78 LYS HE3 H 1 3.020 0.01 . 1 . . . . B 330 LYS HE3 . 35007 2 1004 . 1 . 1 78 78 LYS C C 13 177.470 0.01 . 1 . . . . B 330 LYS C . 35007 2 1005 . 1 . 1 78 78 LYS CA C 13 59.577 0.06 . 1 . . . . B 330 LYS CA . 35007 2 1006 . 1 . 1 78 78 LYS CB C 13 33.138 0.07 . 1 . . . . B 330 LYS CB . 35007 2 1007 . 1 . 1 78 78 LYS CG C 13 26.474 0.00 . 1 . . . . B 330 LYS CG . 35007 2 1008 . 1 . 1 78 78 LYS CD C 13 29.884 0.01 . 1 . . . . B 330 LYS CD . 35007 2 1009 . 1 . 1 78 78 LYS CE C 13 42.340 0.04 . 1 . . . . B 330 LYS CE . 35007 2 1010 . 1 . 1 78 78 LYS N N 15 121.266 0.01 . 1 . . . . B 330 LYS N . 35007 2 1011 . 1 . 1 79 79 ILE H H 1 7.803 0.00 . 1 . . . . B 331 ILE H . 35007 2 1012 . 1 . 1 79 79 ILE HA H 1 3.381 0.00 . 1 . . . . B 331 ILE HA . 35007 2 1013 . 1 . 1 79 79 ILE HB H 1 1.931 0.01 . 1 . . . . B 331 ILE HB . 35007 2 1014 . 1 . 1 79 79 ILE HG12 H 1 0.814 0.01 . 1 . . . . B 331 ILE HG12 . 35007 2 1015 . 1 . 1 79 79 ILE HG13 H 1 1.639 0.00 . 1 . . . . B 331 ILE HG13 . 35007 2 1016 . 1 . 1 79 79 ILE HG21 H 1 1.011 0.00 . 1 . . . . B 331 ILE HG21 . 35007 2 1017 . 1 . 1 79 79 ILE HG22 H 1 1.011 0.00 . 1 . . . . B 331 ILE HG22 . 35007 2 1018 . 1 . 1 79 79 ILE HG23 H 1 1.011 0.00 . 1 . . . . B 331 ILE HG23 . 35007 2 1019 . 1 . 1 79 79 ILE HD11 H 1 0.770 0.00 . 1 . . . . B 331 ILE HD11 . 35007 2 1020 . 1 . 1 79 79 ILE HD12 H 1 0.770 0.00 . 1 . . . . B 331 ILE HD12 . 35007 2 1021 . 1 . 1 79 79 ILE HD13 H 1 0.770 0.00 . 1 . . . . B 331 ILE HD13 . 35007 2 1022 . 1 . 1 79 79 ILE C C 13 177.450 0.01 . 1 . . . . B 331 ILE C . 35007 2 1023 . 1 . 1 79 79 ILE CA C 13 66.278 0.07 . 1 . . . . B 331 ILE CA . 35007 2 1024 . 1 . 1 79 79 ILE CB C 13 38.258 0.08 . 1 . . . . B 331 ILE CB . 35007 2 1025 . 1 . 1 79 79 ILE CG1 C 13 29.991 0.03 . 1 . . . . B 331 ILE CG1 . 35007 2 1026 . 1 . 1 79 79 ILE CG2 C 13 18.087 0.02 . 1 . . . . B 331 ILE CG2 . 35007 2 1027 . 1 . 1 79 79 ILE CD1 C 13 13.430 0.01 . 1 . . . . B 331 ILE CD1 . 35007 2 1028 . 1 . 1 79 79 ILE N N 15 116.617 0.02 . 1 . . . . B 331 ILE N . 35007 2 1029 . 1 . 1 80 80 LEU H H 1 8.139 0.00 . 1 . . . . B 332 LEU H . 35007 2 1030 . 1 . 1 80 80 LEU HA H 1 3.787 0.00 . 1 . . . . B 332 LEU HA . 35007 2 1031 . 1 . 1 80 80 LEU HB2 H 1 1.725 0.01 . 2 . . . . B 332 LEU HB2 . 35007 2 1032 . 1 . 1 80 80 LEU HB3 H 1 1.725 0.01 . 2 . . . . B 332 LEU HB3 . 35007 2 1033 . 1 . 1 80 80 LEU HG H 1 1.493 0.01 . 1 . . . . B 332 LEU HG . 35007 2 1034 . 1 . 1 80 80 LEU HD11 H 1 0.567 0.06 . 1 . . . . B 332 LEU HD11 . 35007 2 1035 . 1 . 1 80 80 LEU HD12 H 1 0.567 0.06 . 1 . . . . B 332 LEU HD12 . 35007 2 1036 . 1 . 1 80 80 LEU HD13 H 1 0.567 0.06 . 1 . . . . B 332 LEU HD13 . 35007 2 1037 . 1 . 1 80 80 LEU HD21 H 1 0.389 0.06 . 1 . . . . B 332 LEU HD21 . 35007 2 1038 . 1 . 1 80 80 LEU HD22 H 1 0.389 0.06 . 1 . . . . B 332 LEU HD22 . 35007 2 1039 . 1 . 1 80 80 LEU HD23 H 1 0.389 0.06 . 1 . . . . B 332 LEU HD23 . 35007 2 1040 . 1 . 1 80 80 LEU C C 13 178.532 0.01 . 1 . . . . B 332 LEU C . 35007 2 1041 . 1 . 1 80 80 LEU CA C 13 58.188 0.05 . 1 . . . . B 332 LEU CA . 35007 2 1042 . 1 . 1 80 80 LEU CB C 13 41.786 0.04 . 1 . . . . B 332 LEU CB . 35007 2 1043 . 1 . 1 80 80 LEU CG C 13 26.410 0.02 . 1 . . . . B 332 LEU CG . 35007 2 1044 . 1 . 1 80 80 LEU CD1 C 13 24.842 0.02 . 1 . . . . B 332 LEU CD1 . 35007 2 1045 . 1 . 1 80 80 LEU CD2 C 13 23.832 0.02 . 1 . . . . B 332 LEU CD2 . 35007 2 1046 . 1 . 1 80 80 LEU N N 15 116.317 0.02 . 1 . . . . B 332 LEU N . 35007 2 1047 . 1 . 1 81 81 GLU H H 1 7.139 0.00 . 1 . . . . B 333 GLU H . 35007 2 1048 . 1 . 1 81 81 GLU HA H 1 3.995 0.00 . 1 . . . . B 333 GLU HA . 35007 2 1049 . 1 . 1 81 81 GLU HB2 H 1 2.188 0.04 . 1 . . . . B 333 GLU HB2 . 35007 2 1050 . 1 . 1 81 81 GLU HB3 H 1 2.106 0.00 . 1 . . . . B 333 GLU HB3 . 35007 2 1051 . 1 . 1 81 81 GLU HG2 H 1 2.298 0.00 . 1 . . . . B 333 GLU HG2 . 35007 2 1052 . 1 . 1 81 81 GLU HG3 H 1 2.418 0.00 . 1 . . . . B 333 GLU HG3 . 35007 2 1053 . 1 . 1 81 81 GLU C C 13 177.757 0.01 . 1 . . . . B 333 GLU C . 35007 2 1054 . 1 . 1 81 81 GLU CA C 13 58.757 0.08 . 1 . . . . B 333 GLU CA . 35007 2 1055 . 1 . 1 81 81 GLU CB C 13 29.628 0.04 . 1 . . . . B 333 GLU CB . 35007 2 1056 . 1 . 1 81 81 GLU CG C 13 36.242 0.04 . 1 . . . . B 333 GLU CG . 35007 2 1057 . 1 . 1 81 81 GLU N N 15 115.543 0.01 . 1 . . . . B 333 GLU N . 35007 2 1058 . 1 . 1 82 82 LEU H H 1 7.429 0.00 . 1 . . . . B 334 LEU H . 35007 2 1059 . 1 . 1 82 82 LEU HA H 1 4.157 0.00 . 1 . . . . B 334 LEU HA . 35007 2 1060 . 1 . 1 82 82 LEU HB2 H 1 1.909 0.00 . 1 . . . . B 334 LEU HB2 . 35007 2 1061 . 1 . 1 82 82 LEU HB3 H 1 1.446 0.00 . 1 . . . . B 334 LEU HB3 . 35007 2 1062 . 1 . 1 82 82 LEU HG H 1 1.754 0.01 . 1 . . . . B 334 LEU HG . 35007 2 1063 . 1 . 1 82 82 LEU HD11 H 1 0.884 0.01 . 1 . . . . B 334 LEU HD11 . 35007 2 1064 . 1 . 1 82 82 LEU HD12 H 1 0.884 0.01 . 1 . . . . B 334 LEU HD12 . 35007 2 1065 . 1 . 1 82 82 LEU HD13 H 1 0.884 0.01 . 1 . . . . B 334 LEU HD13 . 35007 2 1066 . 1 . 1 82 82 LEU HD21 H 1 0.914 0.00 . 1 . . . . B 334 LEU HD21 . 35007 2 1067 . 1 . 1 82 82 LEU HD22 H 1 0.914 0.00 . 1 . . . . B 334 LEU HD22 . 35007 2 1068 . 1 . 1 82 82 LEU HD23 H 1 0.914 0.00 . 1 . . . . B 334 LEU HD23 . 35007 2 1069 . 1 . 1 82 82 LEU C C 13 176.173 0.01 . 1 . . . . B 334 LEU C . 35007 2 1070 . 1 . 1 82 82 LEU CA C 13 55.637 0.06 . 1 . . . . B 334 LEU CA . 35007 2 1071 . 1 . 1 82 82 LEU CB C 13 42.986 0.03 . 1 . . . . B 334 LEU CB . 35007 2 1072 . 1 . 1 82 82 LEU CG C 13 27.243 0.11 . 1 . . . . B 334 LEU CG . 35007 2 1073 . 1 . 1 82 82 LEU CD1 C 13 27.035 0.02 . 1 . . . . B 334 LEU CD1 . 35007 2 1074 . 1 . 1 82 82 LEU CD2 C 13 24.128 0.01 . 1 . . . . B 334 LEU CD2 . 35007 2 1075 . 1 . 1 82 82 LEU N N 15 118.213 0.01 . 1 . . . . B 334 LEU N . 35007 2 1076 . 1 . 1 83 83 LEU H H 1 7.257 0.00 . 1 . . . . B 335 LEU H . 35007 2 1077 . 1 . 1 83 83 LEU HA H 1 4.438 0.01 . 1 . . . . B 335 LEU HA . 35007 2 1078 . 1 . 1 83 83 LEU HB2 H 1 1.563 0.01 . 1 . . . . B 335 LEU HB2 . 35007 2 1079 . 1 . 1 83 83 LEU HB3 H 1 1.756 0.00 . 1 . . . . B 335 LEU HB3 . 35007 2 1080 . 1 . 1 83 83 LEU HG H 1 2.365 0.00 . 1 . . . . B 335 LEU HG . 35007 2 1081 . 1 . 1 83 83 LEU HD11 H 1 1.052 0.01 . 1 . . . . B 335 LEU HD11 . 35007 2 1082 . 1 . 1 83 83 LEU HD12 H 1 1.052 0.01 . 1 . . . . B 335 LEU HD12 . 35007 2 1083 . 1 . 1 83 83 LEU HD13 H 1 1.052 0.01 . 1 . . . . B 335 LEU HD13 . 35007 2 1084 . 1 . 1 83 83 LEU HD21 H 1 0.948 0.01 . 1 . . . . B 335 LEU HD21 . 35007 2 1085 . 1 . 1 83 83 LEU HD22 H 1 0.948 0.01 . 1 . . . . B 335 LEU HD22 . 35007 2 1086 . 1 . 1 83 83 LEU HD23 H 1 0.948 0.01 . 1 . . . . B 335 LEU HD23 . 35007 2 1087 . 1 . 1 83 83 LEU C C 13 175.327 0.00 . 1 . . . . B 335 LEU C . 35007 2 1088 . 1 . 1 83 83 LEU CA C 13 52.857 0.02 . 1 . . . . B 335 LEU CA . 35007 2 1089 . 1 . 1 83 83 LEU CB C 13 40.553 0.05 . 1 . . . . B 335 LEU CB . 35007 2 1090 . 1 . 1 83 83 LEU CG C 13 25.520 0.02 . 1 . . . . B 335 LEU CG . 35007 2 1091 . 1 . 1 83 83 LEU CD1 C 13 21.438 0.01 . 1 . . . . B 335 LEU CD1 . 35007 2 1092 . 1 . 1 83 83 LEU CD2 C 13 21.329 0.03 . 1 . . . . B 335 LEU CD2 . 35007 2 1093 . 1 . 1 83 83 LEU N N 15 119.341 0.01 . 1 . . . . B 335 LEU N . 35007 2 1094 . 1 . 1 84 84 PRO HA H 1 4.577 0.00 . 1 . . . . B 336 PRO HA . 35007 2 1095 . 1 . 1 84 84 PRO HB2 H 1 1.897 0.00 . 1 . . . . B 336 PRO HB2 . 35007 2 1096 . 1 . 1 84 84 PRO HB3 H 1 2.390 0.00 . 1 . . . . B 336 PRO HB3 . 35007 2 1097 . 1 . 1 84 84 PRO HG2 H 1 0.777 0.00 . 1 . . . . B 336 PRO HG2 . 35007 2 1098 . 1 . 1 84 84 PRO HG3 H 1 1.263 0.00 . 1 . . . . B 336 PRO HG3 . 35007 2 1099 . 1 . 1 84 84 PRO HD2 H 1 3.329 0.00 . 1 . . . . B 336 PRO HD2 . 35007 2 1100 . 1 . 1 84 84 PRO HD3 H 1 3.686 0.00 . 1 . . . . B 336 PRO HD3 . 35007 2 1101 . 1 . 1 84 84 PRO C C 13 177.930 0.01 . 1 . . . . B 336 PRO C . 35007 2 1102 . 1 . 1 84 84 PRO CA C 13 62.486 0.06 . 1 . . . . B 336 PRO CA . 35007 2 1103 . 1 . 1 84 84 PRO CB C 13 33.976 0.05 . 1 . . . . B 336 PRO CB . 35007 2 1104 . 1 . 1 84 84 PRO CG C 13 26.866 0.02 . 1 . . . . B 336 PRO CG . 35007 2 1105 . 1 . 1 84 84 PRO CD C 13 49.720 0.01 . 1 . . . . B 336 PRO CD . 35007 2 1106 . 1 . 1 85 85 ARG H H 1 8.611 0.00 . 1 . . . . B 337 ARG H . 35007 2 1107 . 1 . 1 85 85 ARG HA H 1 4.017 0.00 . 1 . . . . B 337 ARG HA . 35007 2 1108 . 1 . 1 85 85 ARG HB2 H 1 1.854 0.03 . 1 . . . . B 337 ARG HB2 . 35007 2 1109 . 1 . 1 85 85 ARG HB3 H 1 1.799 0.04 . 1 . . . . B 337 ARG HB3 . 35007 2 1110 . 1 . 1 85 85 ARG HG2 H 1 1.576 0.00 . 1 . . . . B 337 ARG HG2 . 35007 2 1111 . 1 . 1 85 85 ARG HG3 H 1 1.645 0.00 . 1 . . . . B 337 ARG HG3 . 35007 2 1112 . 1 . 1 85 85 ARG HD2 H 1 3.194 0.00 . 2 . . . . B 337 ARG HD2 . 35007 2 1113 . 1 . 1 85 85 ARG HD3 H 1 3.194 0.00 . 2 . . . . B 337 ARG HD3 . 35007 2 1114 . 1 . 1 85 85 ARG HE H 1 7.280 0.00 . 1 . . . . B 337 ARG HE . 35007 2 1115 . 1 . 1 85 85 ARG C C 13 175.478 0.01 . 1 . . . . B 337 ARG C . 35007 2 1116 . 1 . 1 85 85 ARG CA C 13 58.287 0.06 . 1 . . . . B 337 ARG CA . 35007 2 1117 . 1 . 1 85 85 ARG CB C 13 29.830 0.04 . 1 . . . . B 337 ARG CB . 35007 2 1118 . 1 . 1 85 85 ARG CG C 13 26.383 0.02 . 1 . . . . B 337 ARG CG . 35007 2 1119 . 1 . 1 85 85 ARG CD C 13 43.242 0.06 . 1 . . . . B 337 ARG CD . 35007 2 1120 . 1 . 1 85 85 ARG CZ C 13 159.498 0.00 . 1 . . . . B 337 ARG CZ . 35007 2 1121 . 1 . 1 85 85 ARG N N 15 115.198 0.01 . 1 . . . . B 337 ARG N . 35007 2 1122 . 1 . 1 85 85 ARG NE N 15 84.465 0.01 . 1 . . . . B 337 ARG NE . 35007 2 1123 . 1 . 1 86 86 ASP H H 1 8.079 0.00 . 1 . . . . B 338 ASP H . 35007 2 1124 . 1 . 1 86 86 ASP HA H 1 4.732 0.00 . 1 . . . . B 338 ASP HA . 35007 2 1125 . 1 . 1 86 86 ASP HB2 H 1 2.539 0.00 . 1 . . . . B 338 ASP HB2 . 35007 2 1126 . 1 . 1 86 86 ASP HB3 H 1 3.153 0.00 . 1 . . . . B 338 ASP HB3 . 35007 2 1127 . 1 . 1 86 86 ASP C C 13 177.274 0.01 . 1 . . . . B 338 ASP C . 35007 2 1128 . 1 . 1 86 86 ASP CA C 13 51.732 0.07 . 1 . . . . B 338 ASP CA . 35007 2 1129 . 1 . 1 86 86 ASP CB C 13 39.038 0.04 . 1 . . . . B 338 ASP CB . 35007 2 1130 . 1 . 1 86 86 ASP N N 15 112.529 0.02 . 1 . . . . B 338 ASP N . 35007 2 1131 . 1 . 1 87 87 SER H H 1 7.675 0.00 . 1 . . . . B 339 SER H . 35007 2 1132 . 1 . 1 87 87 SER HA H 1 4.652 0.00 . 1 . . . . B 339 SER HA . 35007 2 1133 . 1 . 1 87 87 SER HB2 H 1 3.549 0.00 . 1 . . . . B 339 SER HB2 . 35007 2 1134 . 1 . 1 87 87 SER HB3 H 1 4.367 0.00 . 1 . . . . B 339 SER HB3 . 35007 2 1135 . 1 . 1 87 87 SER C C 13 178.649 0.01 . 1 . . . . B 339 SER C . 35007 2 1136 . 1 . 1 87 87 SER CA C 13 59.795 0.04 . 1 . . . . B 339 SER CA . 35007 2 1137 . 1 . 1 87 87 SER CB C 13 63.930 0.06 . 1 . . . . B 339 SER CB . 35007 2 1138 . 1 . 1 87 87 SER N N 15 112.909 0.02 . 1 . . . . B 339 SER N . 35007 2 1139 . 1 . 1 88 88 LYS H H 1 7.929 0.01 . 1 . . . . B 340 LYS H . 35007 2 1140 . 1 . 1 88 88 LYS HA H 1 4.332 0.01 . 1 . . . . B 340 LYS HA . 35007 2 1141 . 1 . 1 88 88 LYS HB2 H 1 0.904 0.00 . 1 . . . . B 340 LYS HB2 . 35007 2 1142 . 1 . 1 88 88 LYS HB3 H 1 0.607 0.01 . 1 . . . . B 340 LYS HB3 . 35007 2 1143 . 1 . 1 88 88 LYS HG2 H 1 1.679 0.00 . 1 . . . . B 340 LYS HG2 . 35007 2 1144 . 1 . 1 88 88 LYS HG3 H 1 1.038 0.01 . 1 . . . . B 340 LYS HG3 . 35007 2 1145 . 1 . 1 88 88 LYS HD2 H 1 2.393 0.00 . 1 . . . . B 340 LYS HD2 . 35007 2 1146 . 1 . 1 88 88 LYS HD3 H 1 1.215 0.00 . 1 . . . . B 340 LYS HD3 . 35007 2 1147 . 1 . 1 88 88 LYS HE2 H 1 3.061 0.03 . 1 . . . . B 340 LYS HE2 . 35007 2 1148 . 1 . 1 88 88 LYS HE3 H 1 2.751 0.00 . 1 . . . . B 340 LYS HE3 . 35007 2 1149 . 1 . 1 88 88 LYS HZ1 H 1 8.062 0.00 . 1 . . . . B 340 LYS HZ1 . 35007 2 1150 . 1 . 1 88 88 LYS HZ2 H 1 8.062 0.00 . 1 . . . . B 340 LYS HZ2 . 35007 2 1151 . 1 . 1 88 88 LYS HZ3 H 1 8.062 0.00 . 1 . . . . B 340 LYS HZ3 . 35007 2 1152 . 1 . 1 88 88 LYS C C 13 174.997 0.01 . 1 . . . . B 340 LYS C . 35007 2 1153 . 1 . 1 88 88 LYS CA C 13 59.051 0.09 . 1 . . . . B 340 LYS CA . 35007 2 1154 . 1 . 1 88 88 LYS CB C 13 30.887 0.09 . 1 . . . . B 340 LYS CB . 35007 2 1155 . 1 . 1 88 88 LYS CG C 13 27.762 0.06 . 1 . . . . B 340 LYS CG . 35007 2 1156 . 1 . 1 88 88 LYS CD C 13 31.041 0.05 . 1 . . . . B 340 LYS CD . 35007 2 1157 . 1 . 1 88 88 LYS CE C 13 42.270 0.04 . 1 . . . . B 340 LYS CE . 35007 2 1158 . 1 . 1 88 88 LYS N N 15 130.529 0.04 . 1 . . . . B 340 LYS N . 35007 2 1159 . 1 . 1 89 89 ALA H H 1 8.530 0.01 . 1 . . . . B 341 ALA H . 35007 2 1160 . 1 . 1 89 89 ALA HA H 1 4.525 0.00 . 1 . . . . B 341 ALA HA . 35007 2 1161 . 1 . 1 89 89 ALA HB1 H 1 1.083 0.00 . 1 . . . . B 341 ALA HB1 . 35007 2 1162 . 1 . 1 89 89 ALA HB2 H 1 1.083 0.00 . 1 . . . . B 341 ALA HB2 . 35007 2 1163 . 1 . 1 89 89 ALA HB3 H 1 1.083 0.00 . 1 . . . . B 341 ALA HB3 . 35007 2 1164 . 1 . 1 89 89 ALA C C 13 175.648 0.01 . 1 . . . . B 341 ALA C . 35007 2 1165 . 1 . 1 89 89 ALA CA C 13 52.045 0.06 . 1 . . . . B 341 ALA CA . 35007 2 1166 . 1 . 1 89 89 ALA CB C 13 19.815 0.07 . 1 . . . . B 341 ALA CB . 35007 2 1167 . 1 . 1 89 89 ALA N N 15 118.702 0.02 . 1 . . . . B 341 ALA N . 35007 2 1168 . 1 . 1 90 90 LYS H H 1 7.473 0.00 . 1 . . . . B 342 LYS H . 35007 2 1169 . 1 . 1 90 90 LYS HA H 1 4.390 0.00 . 1 . . . . B 342 LYS HA . 35007 2 1170 . 1 . 1 90 90 LYS HB2 H 1 1.745 0.01 . 1 . . . . B 342 LYS HB2 . 35007 2 1171 . 1 . 1 90 90 LYS HB3 H 1 1.939 0.00 . 1 . . . . B 342 LYS HB3 . 35007 2 1172 . 1 . 1 90 90 LYS HG2 H 1 1.018 0.00 . 1 . . . . B 342 LYS HG2 . 35007 2 1173 . 1 . 1 90 90 LYS HG3 H 1 1.178 0.01 . 1 . . . . B 342 LYS HG3 . 35007 2 1174 . 1 . 1 90 90 LYS HD2 H 1 1.544 0.00 . 2 . . . . B 342 LYS HD2 . 35007 2 1175 . 1 . 1 90 90 LYS HD3 H 1 1.544 0.00 . 2 . . . . B 342 LYS HD3 . 35007 2 1176 . 1 . 1 90 90 LYS HE2 H 1 2.814 0.00 . 1 . . . . B 342 LYS HE2 . 35007 2 1177 . 1 . 1 90 90 LYS HE3 H 1 2.788 0.00 . 1 . . . . B 342 LYS HE3 . 35007 2 1178 . 1 . 1 90 90 LYS C C 13 175.669 0.01 . 1 . . . . B 342 LYS C . 35007 2 1179 . 1 . 1 90 90 LYS CA C 13 58.074 0.06 . 1 . . . . B 342 LYS CA . 35007 2 1180 . 1 . 1 90 90 LYS CB C 13 34.627 0.07 . 1 . . . . B 342 LYS CB . 35007 2 1181 . 1 . 1 90 90 LYS CG C 13 27.618 0.06 . 1 . . . . B 342 LYS CG . 35007 2 1182 . 1 . 1 90 90 LYS CD C 13 28.761 0.02 . 1 . . . . B 342 LYS CD . 35007 2 1183 . 1 . 1 90 90 LYS CE C 13 43.516 0.01 . 1 . . . . B 342 LYS CE . 35007 2 1184 . 1 . 1 90 90 LYS N N 15 115.591 0.02 . 1 . . . . B 342 LYS N . 35007 2 1185 . 1 . 1 91 91 GLU H H 1 8.158 0.00 . 1 . . . . B 343 GLU H . 35007 2 1186 . 1 . 1 91 91 GLU HA H 1 4.399 0.00 . 1 . . . . B 343 GLU HA . 35007 2 1187 . 1 . 1 91 91 GLU HB2 H 1 1.938 0.00 . 2 . . . . B 343 GLU HB2 . 35007 2 1188 . 1 . 1 91 91 GLU HB3 H 1 1.938 0.00 . 2 . . . . B 343 GLU HB3 . 35007 2 1189 . 1 . 1 91 91 GLU HG2 H 1 2.219 0.00 . 1 . . . . B 343 GLU HG2 . 35007 2 1190 . 1 . 1 91 91 GLU HG3 H 1 2.245 0.00 . 1 . . . . B 343 GLU HG3 . 35007 2 1191 . 1 . 1 91 91 GLU C C 13 174.139 0.01 . 1 . . . . B 343 GLU C . 35007 2 1192 . 1 . 1 91 91 GLU CA C 13 56.241 0.07 . 1 . . . . B 343 GLU CA . 35007 2 1193 . 1 . 1 91 91 GLU CB C 13 31.369 0.04 . 1 . . . . B 343 GLU CB . 35007 2 1194 . 1 . 1 91 91 GLU CG C 13 35.623 0.04 . 1 . . . . B 343 GLU CG . 35007 2 1195 . 1 . 1 91 91 GLU N N 15 120.857 0.02 . 1 . . . . B 343 GLU N . 35007 2 1196 . 1 . 1 92 92 ASN H H 1 9.062 0.00 . 1 . . . . B 344 ASN H . 35007 2 1197 . 1 . 1 92 92 ASN HA H 1 4.652 0.01 . 1 . . . . B 344 ASN HA . 35007 2 1198 . 1 . 1 92 92 ASN HB2 H 1 3.242 0.05 . 1 . . . . B 344 ASN HB2 . 35007 2 1199 . 1 . 1 92 92 ASN HB3 H 1 3.133 0.04 . 1 . . . . B 344 ASN HB3 . 35007 2 1200 . 1 . 1 92 92 ASN HD21 H 1 8.288 0.00 . 1 . . . . B 344 ASN HD21 . 35007 2 1201 . 1 . 1 92 92 ASN HD22 H 1 5.834 0.00 . 1 . . . . B 344 ASN HD22 . 35007 2 1202 . 1 . 1 92 92 ASN C C 13 172.596 0.01 . 1 . . . . B 344 ASN C . 35007 2 1203 . 1 . 1 92 92 ASN CA C 13 53.135 0.04 . 1 . . . . B 344 ASN CA . 35007 2 1204 . 1 . 1 92 92 ASN CB C 13 40.484 0.07 . 1 . . . . B 344 ASN CB . 35007 2 1205 . 1 . 1 92 92 ASN N N 15 124.891 0.02 . 1 . . . . B 344 ASN N . 35007 2 1206 . 1 . 1 92 92 ASN ND2 N 15 107.522 0.05 . 1 . . . . B 344 ASN ND2 . 35007 2 1207 . 1 . 1 93 93 GLU H H 1 10.699 0.00 . 1 . . . . B 345 GLU H . 35007 2 1208 . 1 . 1 93 93 GLU HA H 1 4.617 0.00 . 1 . . . . B 345 GLU HA . 35007 2 1209 . 1 . 1 93 93 GLU HB2 H 1 2.220 0.01 . 2 . . . . B 345 GLU HB2 . 35007 2 1210 . 1 . 1 93 93 GLU HB3 H 1 2.220 0.01 . 2 . . . . B 345 GLU HB3 . 35007 2 1211 . 1 . 1 93 93 GLU HG2 H 1 2.725 0.01 . 2 . . . . B 345 GLU HG2 . 35007 2 1212 . 1 . 1 93 93 GLU HG3 H 1 2.725 0.01 . 2 . . . . B 345 GLU HG3 . 35007 2 1213 . 1 . 1 93 93 GLU C C 13 176.504 0.02 . 1 . . . . B 345 GLU C . 35007 2 1214 . 1 . 1 93 93 GLU CA C 13 56.682 0.06 . 1 . . . . B 345 GLU CA . 35007 2 1215 . 1 . 1 93 93 GLU CB C 13 27.598 0.04 . 1 . . . . B 345 GLU CB . 35007 2 1216 . 1 . 1 93 93 GLU CG C 13 35.578 0.03 . 1 . . . . B 345 GLU CG . 35007 2 1217 . 1 . 1 93 93 GLU N N 15 127.473 0.01 . 1 . . . . B 345 GLU N . 35007 2 1218 . 1 . 1 94 94 LYS H H 1 9.084 0.00 . 1 . . . . B 346 LYS H . 35007 2 1219 . 1 . 1 94 94 LYS HA H 1 4.416 0.01 . 1 . . . . B 346 LYS HA . 35007 2 1220 . 1 . 1 94 94 LYS HB2 H 1 1.874 0.01 . 1 . . . . B 346 LYS HB2 . 35007 2 1221 . 1 . 1 94 94 LYS HB3 H 1 2.232 0.01 . 1 . . . . B 346 LYS HB3 . 35007 2 1222 . 1 . 1 94 94 LYS HG2 H 1 1.618 0.00 . 1 . . . . B 346 LYS HG2 . 35007 2 1223 . 1 . 1 94 94 LYS HG3 H 1 1.498 0.00 . 1 . . . . B 346 LYS HG3 . 35007 2 1224 . 1 . 1 94 94 LYS HD2 H 1 2.410 0.01 . 1 . . . . B 346 LYS HD2 . 35007 2 1225 . 1 . 1 94 94 LYS HD3 H 1 1.325 0.01 . 1 . . . . B 346 LYS HD3 . 35007 2 1226 . 1 . 1 94 94 LYS HE2 H 1 3.312 0.00 . 2 . . . . B 346 LYS HE2 . 35007 2 1227 . 1 . 1 94 94 LYS HE3 H 1 3.312 0.00 . 2 . . . . B 346 LYS HE3 . 35007 2 1228 . 1 . 1 94 94 LYS C C 13 176.611 0.02 . 1 . . . . B 346 LYS C . 35007 2 1229 . 1 . 1 94 94 LYS CA C 13 57.867 0.05 . 1 . . . . B 346 LYS CA . 35007 2 1230 . 1 . 1 94 94 LYS CB C 13 33.927 0.06 . 1 . . . . B 346 LYS CB . 35007 2 1231 . 1 . 1 94 94 LYS CG C 13 26.980 0.04 . 1 . . . . B 346 LYS CG . 35007 2 1232 . 1 . 1 94 94 LYS CD C 13 31.244 0.06 . 1 . . . . B 346 LYS CD . 35007 2 1233 . 1 . 1 94 94 LYS CE C 13 42.590 0.06 . 1 . . . . B 346 LYS CE . 35007 2 1234 . 1 . 1 94 94 LYS N N 15 123.019 0.01 . 1 . . . . B 346 LYS N . 35007 2 1235 . 1 . 1 95 95 TRP H H 1 7.753 0.00 . 1 . . . . B 347 TRP H . 35007 2 1236 . 1 . 1 95 95 TRP HA H 1 5.104 0.00 . 1 . . . . B 347 TRP HA . 35007 2 1237 . 1 . 1 95 95 TRP HB2 H 1 3.316 0.02 . 1 . . . . B 347 TRP HB2 . 35007 2 1238 . 1 . 1 95 95 TRP HB3 H 1 3.388 0.00 . 1 . . . . B 347 TRP HB3 . 35007 2 1239 . 1 . 1 95 95 TRP HD1 H 1 7.861 0.01 . 1 . . . . B 347 TRP HD1 . 35007 2 1240 . 1 . 1 95 95 TRP HE1 H 1 10.922 0.00 . 1 . . . . B 347 TRP HE1 . 35007 2 1241 . 1 . 1 95 95 TRP HE3 H 1 7.668 0.00 . 1 . . . . B 347 TRP HE3 . 35007 2 1242 . 1 . 1 95 95 TRP HZ2 H 1 7.960 0.01 . 1 . . . . B 347 TRP HZ2 . 35007 2 1243 . 1 . 1 95 95 TRP HZ3 H 1 6.966 0.00 . 1 . . . . B 347 TRP HZ3 . 35007 2 1244 . 1 . 1 95 95 TRP HH2 H 1 7.271 0.00 . 1 . . . . B 347 TRP HH2 . 35007 2 1245 . 1 . 1 95 95 TRP C C 13 173.526 0.00 . 1 . . . . B 347 TRP C . 35007 2 1246 . 1 . 1 95 95 TRP CA C 13 53.656 0.07 . 1 . . . . B 347 TRP CA . 35007 2 1247 . 1 . 1 95 95 TRP CB C 13 33.404 0.05 . 1 . . . . B 347 TRP CB . 35007 2 1248 . 1 . 1 95 95 TRP CD1 C 13 124.960 0.04 . 1 . . . . B 347 TRP CD1 . 35007 2 1249 . 1 . 1 95 95 TRP CE3 C 13 121.696 0.05 . 1 . . . . B 347 TRP CE3 . 35007 2 1250 . 1 . 1 95 95 TRP CZ2 C 13 114.943 0.04 . 1 . . . . B 347 TRP CZ2 . 35007 2 1251 . 1 . 1 95 95 TRP CZ3 C 13 120.529 0.00 . 1 . . . . B 347 TRP CZ3 . 35007 2 1252 . 1 . 1 95 95 TRP CH2 C 13 124.568 0.02 . 1 . . . . B 347 TRP CH2 . 35007 2 1253 . 1 . 1 95 95 TRP N N 15 121.300 0.02 . 1 . . . . B 347 TRP N . 35007 2 1254 . 1 . 1 95 95 TRP NE1 N 15 129.710 0.00 . 1 . . . . B 347 TRP NE1 . 35007 2 1255 . 1 . 1 96 96 ASN H H 1 6.626 0.01 . 1 . . . . B 348 ASN H . 35007 2 1256 . 1 . 1 96 96 ASN HA H 1 4.760 0.00 . 1 . . . . B 348 ASN HA . 35007 2 1257 . 1 . 1 96 96 ASN HB2 H 1 1.835 0.00 . 1 . . . . B 348 ASN HB2 . 35007 2 1258 . 1 . 1 96 96 ASN HB3 H 1 2.808 0.00 . 1 . . . . B 348 ASN HB3 . 35007 2 1259 . 1 . 1 96 96 ASN HD21 H 1 7.334 0.00 . 1 . . . . B 348 ASN HD21 . 35007 2 1260 . 1 . 1 96 96 ASN HD22 H 1 6.680 0.00 . 1 . . . . B 348 ASN HD22 . 35007 2 1261 . 1 . 1 96 96 ASN C C 13 176.067 0.00 . 1 . . . . B 348 ASN C . 35007 2 1262 . 1 . 1 96 96 ASN CA C 13 53.932 0.08 . 1 . . . . B 348 ASN CA . 35007 2 1263 . 1 . 1 96 96 ASN CB C 13 40.820 0.04 . 1 . . . . B 348 ASN CB . 35007 2 1264 . 1 . 1 96 96 ASN N N 15 116.950 0.02 . 1 . . . . B 348 ASN N . 35007 2 1265 . 1 . 1 96 96 ASN ND2 N 15 110.819 0.01 . 1 . . . . B 348 ASN ND2 . 35007 2 1266 . 1 . 1 97 97 THR H H 1 8.516 0.00 . 1 . . . . B 349 THR H . 35007 2 1267 . 1 . 1 97 97 THR HA H 1 4.059 0.01 . 1 . . . . B 349 THR HA . 35007 2 1268 . 1 . 1 97 97 THR HB H 1 4.060 0.00 . 1 . . . . B 349 THR HB . 35007 2 1269 . 1 . 1 97 97 THR HG21 H 1 1.188 0.00 . 1 . . . . B 349 THR HG21 . 35007 2 1270 . 1 . 1 97 97 THR HG22 H 1 1.188 0.00 . 1 . . . . B 349 THR HG22 . 35007 2 1271 . 1 . 1 97 97 THR HG23 H 1 1.188 0.00 . 1 . . . . B 349 THR HG23 . 35007 2 1272 . 1 . 1 97 97 THR C C 13 176.390 0.01 . 1 . . . . B 349 THR C . 35007 2 1273 . 1 . 1 97 97 THR CA C 13 64.987 0.06 . 1 . . . . B 349 THR CA . 35007 2 1274 . 1 . 1 97 97 THR CB C 13 67.792 0.06 . 1 . . . . B 349 THR CB . 35007 2 1275 . 1 . 1 97 97 THR CG2 C 13 22.878 0.03 . 1 . . . . B 349 THR CG2 . 35007 2 1276 . 1 . 1 97 97 THR N N 15 118.145 0.02 . 1 . . . . B 349 THR N . 35007 2 1277 . 1 . 1 98 98 GLN H H 1 7.658 0.01 . 1 . . . . B 350 GLN H . 35007 2 1278 . 1 . 1 98 98 GLN HA H 1 4.248 0.00 . 1 . . . . B 350 GLN HA . 35007 2 1279 . 1 . 1 98 98 GLN HB2 H 1 2.133 0.00 . 2 . . . . B 350 GLN HB2 . 35007 2 1280 . 1 . 1 98 98 GLN HB3 H 1 2.133 0.00 . 2 . . . . B 350 GLN HB3 . 35007 2 1281 . 1 . 1 98 98 GLN HG2 H 1 2.371 0.00 . 2 . . . . B 350 GLN HG2 . 35007 2 1282 . 1 . 1 98 98 GLN HG3 H 1 2.371 0.00 . 2 . . . . B 350 GLN HG3 . 35007 2 1283 . 1 . 1 98 98 GLN HE21 H 1 7.987 0.00 . 1 . . . . B 350 GLN HE21 . 35007 2 1284 . 1 . 1 98 98 GLN HE22 H 1 7.341 0.00 . 1 . . . . B 350 GLN HE22 . 35007 2 1285 . 1 . 1 98 98 GLN C C 13 178.249 0.01 . 1 . . . . B 350 GLN C . 35007 2 1286 . 1 . 1 98 98 GLN CA C 13 59.081 0.07 . 1 . . . . B 350 GLN CA . 35007 2 1287 . 1 . 1 98 98 GLN CB C 13 27.950 0.05 . 1 . . . . B 350 GLN CB . 35007 2 1288 . 1 . 1 98 98 GLN CG C 13 33.802 0.06 . 1 . . . . B 350 GLN CG . 35007 2 1289 . 1 . 1 98 98 GLN N N 15 121.299 0.03 . 1 . . . . B 350 GLN N . 35007 2 1290 . 1 . 1 98 98 GLN NE2 N 15 114.463 0.01 . 1 . . . . B 350 GLN NE2 . 35007 2 1291 . 1 . 1 99 99 LYS H H 1 7.506 0.01 . 1 . . . . B 351 LYS H . 35007 2 1292 . 1 . 1 99 99 LYS HA H 1 3.647 0.00 . 1 . . . . B 351 LYS HA . 35007 2 1293 . 1 . 1 99 99 LYS HB2 H 1 0.303 0.01 . 1 . . . . B 351 LYS HB2 . 35007 2 1294 . 1 . 1 99 99 LYS HB3 H 1 0.401 0.01 . 1 . . . . B 351 LYS HB3 . 35007 2 1295 . 1 . 1 99 99 LYS HG2 H 1 0.927 0.00 . 1 . . . . B 351 LYS HG2 . 35007 2 1296 . 1 . 1 99 99 LYS HG3 H 1 1.077 0.01 . 1 . . . . B 351 LYS HG3 . 35007 2 1297 . 1 . 1 99 99 LYS HD2 H 1 0.921 0.00 . 1 . . . . B 351 LYS HD2 . 35007 2 1298 . 1 . 1 99 99 LYS HD3 H 1 1.303 0.00 . 1 . . . . B 351 LYS HD3 . 35007 2 1299 . 1 . 1 99 99 LYS HE2 H 1 2.720 0.00 . 1 . . . . B 351 LYS HE2 . 35007 2 1300 . 1 . 1 99 99 LYS HE3 H 1 2.803 0.01 . 1 . . . . B 351 LYS HE3 . 35007 2 1301 . 1 . 1 99 99 LYS C C 13 177.830 0.02 . 1 . . . . B 351 LYS C . 35007 2 1302 . 1 . 1 99 99 LYS CA C 13 59.877 0.07 . 1 . . . . B 351 LYS CA . 35007 2 1303 . 1 . 1 99 99 LYS CB C 13 30.365 0.04 . 1 . . . . B 351 LYS CB . 35007 2 1304 . 1 . 1 99 99 LYS CG C 13 25.941 0.03 . 1 . . . . B 351 LYS CG . 35007 2 1305 . 1 . 1 99 99 LYS CD C 13 29.392 0.08 . 1 . . . . B 351 LYS CD . 35007 2 1306 . 1 . 1 99 99 LYS CE C 13 41.974 0.07 . 1 . . . . B 351 LYS CE . 35007 2 1307 . 1 . 1 99 99 LYS N N 15 119.321 0.01 . 1 . . . . B 351 LYS N . 35007 2 1308 . 1 . 1 100 100 TYR H H 1 7.913 0.01 . 1 . . . . B 352 TYR H . 35007 2 1309 . 1 . 1 100 100 TYR HA H 1 4.173 0.01 . 1 . . . . B 352 TYR HA . 35007 2 1310 . 1 . 1 100 100 TYR HB2 H 1 3.260 0.00 . 1 . . . . B 352 TYR HB2 . 35007 2 1311 . 1 . 1 100 100 TYR HB3 H 1 3.210 0.00 . 1 . . . . B 352 TYR HB3 . 35007 2 1312 . 1 . 1 100 100 TYR HD1 H 1 7.528 0.00 . 1 . . . . B 352 TYR HD1 . 35007 2 1313 . 1 . 1 100 100 TYR HD2 H 1 6.624 0.00 . 1 . . . . B 352 TYR HD2 . 35007 2 1314 . 1 . 1 100 100 TYR HE1 H 1 6.919 0.00 . 1 . . . . B 352 TYR HE1 . 35007 2 1315 . 1 . 1 100 100 TYR HE2 H 1 6.667 0.01 . 1 . . . . B 352 TYR HE2 . 35007 2 1316 . 1 . 1 100 100 TYR C C 13 178.035 0.01 . 1 . . . . B 352 TYR C . 35007 2 1317 . 1 . 1 100 100 TYR CA C 13 62.044 0.07 . 1 . . . . B 352 TYR CA . 35007 2 1318 . 1 . 1 100 100 TYR CB C 13 38.285 0.05 . 1 . . . . B 352 TYR CB . 35007 2 1319 . 1 . 1 100 100 TYR CD1 C 13 134.351 0.01 . 1 . . . . B 352 TYR CD1 . 35007 2 1320 . 1 . 1 100 100 TYR CD2 C 13 133.349 0.03 . 1 . . . . B 352 TYR CD2 . 35007 2 1321 . 1 . 1 100 100 TYR CE1 C 13 119.624 0.01 . 1 . . . . B 352 TYR CE1 . 35007 2 1322 . 1 . 1 100 100 TYR CE2 C 13 118.411 0.04 . 1 . . . . B 352 TYR CE2 . 35007 2 1323 . 1 . 1 100 100 TYR N N 15 117.706 0.02 . 1 . . . . B 352 TYR N . 35007 2 1324 . 1 . 1 101 101 PHE H H 1 8.877 0.01 . 1 . . . . B 353 PHE H . 35007 2 1325 . 1 . 1 101 101 PHE HA H 1 4.257 0.01 . 1 . . . . B 353 PHE HA . 35007 2 1326 . 1 . 1 101 101 PHE HB2 H 1 3.269 0.00 . 1 . . . . B 353 PHE HB2 . 35007 2 1327 . 1 . 1 101 101 PHE HB3 H 1 3.499 0.00 . 1 . . . . B 353 PHE HB3 . 35007 2 1328 . 1 . 1 101 101 PHE HD1 H 1 7.165 0.00 . 3 . . . . B 353 PHE HD1 . 35007 2 1329 . 1 . 1 101 101 PHE HD2 H 1 7.165 0.00 . 3 . . . . B 353 PHE HD2 . 35007 2 1330 . 1 . 1 101 101 PHE HE1 H 1 7.245 0.01 . 3 . . . . B 353 PHE HE1 . 35007 2 1331 . 1 . 1 101 101 PHE HE2 H 1 7.245 0.01 . 3 . . . . B 353 PHE HE2 . 35007 2 1332 . 1 . 1 101 101 PHE HZ H 1 7.471 0.00 . 1 . . . . B 353 PHE HZ . 35007 2 1333 . 1 . 1 101 101 PHE C C 13 176.377 0.01 . 1 . . . . B 353 PHE C . 35007 2 1334 . 1 . 1 101 101 PHE CA C 13 59.107 0.08 . 1 . . . . B 353 PHE CA . 35007 2 1335 . 1 . 1 101 101 PHE CB C 13 39.616 0.04 . 1 . . . . B 353 PHE CB . 35007 2 1336 . 1 . 1 101 101 PHE CD1 C 13 130.923 0.02 . 1 . . . . B 353 PHE CD1 . 35007 2 1337 . 1 . 1 101 101 PHE CE2 C 13 131.212 0.01 . 1 . . . . B 353 PHE CE2 . 35007 2 1338 . 1 . 1 101 101 PHE CZ C 13 130.247 0.02 . 1 . . . . B 353 PHE CZ . 35007 2 1339 . 1 . 1 101 101 PHE N N 15 123.991 0.02 . 1 . . . . B 353 PHE N . 35007 2 1340 . 1 . 1 102 102 VAL H H 1 8.454 0.00 . 1 . . . . B 354 VAL H . 35007 2 1341 . 1 . 1 102 102 VAL HA H 1 3.165 0.01 . 1 . . . . B 354 VAL HA . 35007 2 1342 . 1 . 1 102 102 VAL HB H 1 1.935 0.00 . 1 . . . . B 354 VAL HB . 35007 2 1343 . 1 . 1 102 102 VAL HG11 H 1 0.693 0.03 . 1 . . . . B 354 VAL HG11 . 35007 2 1344 . 1 . 1 102 102 VAL HG12 H 1 0.693 0.03 . 1 . . . . B 354 VAL HG12 . 35007 2 1345 . 1 . 1 102 102 VAL HG13 H 1 0.693 0.03 . 1 . . . . B 354 VAL HG13 . 35007 2 1346 . 1 . 1 102 102 VAL HG21 H 1 0.601 0.03 . 1 . . . . B 354 VAL HG21 . 35007 2 1347 . 1 . 1 102 102 VAL HG22 H 1 0.601 0.03 . 1 . . . . B 354 VAL HG22 . 35007 2 1348 . 1 . 1 102 102 VAL HG23 H 1 0.601 0.03 . 1 . . . . B 354 VAL HG23 . 35007 2 1349 . 1 . 1 102 102 VAL C C 13 178.518 0.02 . 1 . . . . B 354 VAL C . 35007 2 1350 . 1 . 1 102 102 VAL CA C 13 66.854 0.10 . 1 . . . . B 354 VAL CA . 35007 2 1351 . 1 . 1 102 102 VAL CB C 13 31.246 0.07 . 1 . . . . B 354 VAL CB . 35007 2 1352 . 1 . 1 102 102 VAL CG1 C 13 21.008 0.01 . 1 . . . . B 354 VAL CG1 . 35007 2 1353 . 1 . 1 102 102 VAL CG2 C 13 22.282 0.02 . 1 . . . . B 354 VAL CG2 . 35007 2 1354 . 1 . 1 102 102 VAL N N 15 117.005 0.01 . 1 . . . . B 354 VAL N . 35007 2 1355 . 1 . 1 103 103 ILE H H 1 8.073 0.01 . 1 . . . . B 355 ILE H . 35007 2 1356 . 1 . 1 103 103 ILE HA H 1 4.136 0.01 . 1 . . . . B 355 ILE HA . 35007 2 1357 . 1 . 1 103 103 ILE HB H 1 2.174 0.00 . 1 . . . . B 355 ILE HB . 35007 2 1358 . 1 . 1 103 103 ILE HG12 H 1 1.784 0.01 . 2 . . . . B 355 ILE HG12 . 35007 2 1359 . 1 . 1 103 103 ILE HG13 H 1 1.784 0.01 . 2 . . . . B 355 ILE HG13 . 35007 2 1360 . 1 . 1 103 103 ILE HG21 H 1 1.332 0.00 . 1 . . . . B 355 ILE HG21 . 35007 2 1361 . 1 . 1 103 103 ILE HG22 H 1 1.332 0.00 . 1 . . . . B 355 ILE HG22 . 35007 2 1362 . 1 . 1 103 103 ILE HG23 H 1 1.332 0.00 . 1 . . . . B 355 ILE HG23 . 35007 2 1363 . 1 . 1 103 103 ILE HD11 H 1 1.177 0.00 . 1 . . . . B 355 ILE HD11 . 35007 2 1364 . 1 . 1 103 103 ILE HD12 H 1 1.177 0.00 . 1 . . . . B 355 ILE HD12 . 35007 2 1365 . 1 . 1 103 103 ILE HD13 H 1 1.177 0.00 . 1 . . . . B 355 ILE HD13 . 35007 2 1366 . 1 . 1 103 103 ILE C C 13 176.868 0.02 . 1 . . . . B 355 ILE C . 35007 2 1367 . 1 . 1 103 103 ILE CA C 13 64.202 0.06 . 1 . . . . B 355 ILE CA . 35007 2 1368 . 1 . 1 103 103 ILE CB C 13 37.391 0.05 . 1 . . . . B 355 ILE CB . 35007 2 1369 . 1 . 1 103 103 ILE CG1 C 13 29.172 0.03 . 1 . . . . B 355 ILE CG1 . 35007 2 1370 . 1 . 1 103 103 ILE CG2 C 13 17.838 0.04 . 1 . . . . B 355 ILE CG2 . 35007 2 1371 . 1 . 1 103 103 ILE CD1 C 13 14.226 0.04 . 1 . . . . B 355 ILE CD1 . 35007 2 1372 . 1 . 1 103 103 ILE N N 15 119.954 0.02 . 1 . . . . B 355 ILE N . 35007 2 1373 . 1 . 1 104 104 THR H H 1 7.776 0.00 . 1 . . . . B 356 THR H . 35007 2 1374 . 1 . 1 104 104 THR HA H 1 4.135 0.01 . 1 . . . . B 356 THR HA . 35007 2 1375 . 1 . 1 104 104 THR HB H 1 4.104 0.01 . 1 . . . . B 356 THR HB . 35007 2 1376 . 1 . 1 104 104 THR HG1 H 1 5.488 0.01 . 1 . . . . B 356 THR HG1 . 35007 2 1377 . 1 . 1 104 104 THR HG21 H 1 1.217 0.00 . 1 . . . . B 356 THR HG21 . 35007 2 1378 . 1 . 1 104 104 THR HG22 H 1 1.217 0.00 . 1 . . . . B 356 THR HG22 . 35007 2 1379 . 1 . 1 104 104 THR HG23 H 1 1.217 0.00 . 1 . . . . B 356 THR HG23 . 35007 2 1380 . 1 . 1 104 104 THR C C 13 175.660 0.00 . 1 . . . . B 356 THR C . 35007 2 1381 . 1 . 1 104 104 THR CA C 13 67.456 0.06 . 1 . . . . B 356 THR CA . 35007 2 1382 . 1 . 1 104 104 THR CB C 13 68.827 0.08 . 1 . . . . B 356 THR CB . 35007 2 1383 . 1 . 1 104 104 THR CG2 C 13 21.365 0.04 . 1 . . . . B 356 THR CG2 . 35007 2 1384 . 1 . 1 104 104 THR N N 15 118.426 0.03 . 1 . . . . B 356 THR N . 35007 2 1385 . 1 . 1 105 105 LEU H H 1 8.711 0.00 . 1 . . . . B 357 LEU H . 35007 2 1386 . 1 . 1 105 105 LEU HA H 1 3.743 0.00 . 1 . . . . B 357 LEU HA . 35007 2 1387 . 1 . 1 105 105 LEU HB2 H 1 0.994 0.01 . 1 . . . . B 357 LEU HB2 . 35007 2 1388 . 1 . 1 105 105 LEU HB3 H 1 1.680 0.01 . 1 . . . . B 357 LEU HB3 . 35007 2 1389 . 1 . 1 105 105 LEU HG H 1 1.201 0.00 . 1 . . . . B 357 LEU HG . 35007 2 1390 . 1 . 1 105 105 LEU HD11 H 1 0.046 0.00 . 1 . . . . B 357 LEU HD11 . 35007 2 1391 . 1 . 1 105 105 LEU HD12 H 1 0.046 0.00 . 1 . . . . B 357 LEU HD12 . 35007 2 1392 . 1 . 1 105 105 LEU HD13 H 1 0.046 0.00 . 1 . . . . B 357 LEU HD13 . 35007 2 1393 . 1 . 1 105 105 LEU HD21 H 1 0.529 0.01 . 1 . . . . B 357 LEU HD21 . 35007 2 1394 . 1 . 1 105 105 LEU HD22 H 1 0.529 0.01 . 1 . . . . B 357 LEU HD22 . 35007 2 1395 . 1 . 1 105 105 LEU HD23 H 1 0.529 0.01 . 1 . . . . B 357 LEU HD23 . 35007 2 1396 . 1 . 1 105 105 LEU C C 13 178.622 0.01 . 1 . . . . B 357 LEU C . 35007 2 1397 . 1 . 1 105 105 LEU CA C 13 58.172 0.05 . 1 . . . . B 357 LEU CA . 35007 2 1398 . 1 . 1 105 105 LEU CB C 13 43.163 0.05 . 1 . . . . B 357 LEU CB . 35007 2 1399 . 1 . 1 105 105 LEU CG C 13 26.435 0.03 . 1 . . . . B 357 LEU CG . 35007 2 1400 . 1 . 1 105 105 LEU CD1 C 13 25.329 0.01 . 1 . . . . B 357 LEU CD1 . 35007 2 1401 . 1 . 1 105 105 LEU CD2 C 13 23.426 0.03 . 1 . . . . B 357 LEU CD2 . 35007 2 1402 . 1 . 1 105 105 LEU N N 15 119.466 0.01 . 1 . . . . B 357 LEU N . 35007 2 1403 . 1 . 1 106 106 SER H H 1 8.288 0.01 . 1 . . . . B 358 SER H . 35007 2 1404 . 1 . 1 106 106 SER HA H 1 4.153 0.01 . 1 . . . . B 358 SER HA . 35007 2 1405 . 1 . 1 106 106 SER HB2 H 1 3.179 0.00 . 1 . . . . B 358 SER HB2 . 35007 2 1406 . 1 . 1 106 106 SER HB3 H 1 3.741 0.00 . 1 . . . . B 358 SER HB3 . 35007 2 1407 . 1 . 1 106 106 SER C C 13 177.759 0.00 . 1 . . . . B 358 SER C . 35007 2 1408 . 1 . 1 106 106 SER CA C 13 61.926 0.06 . 1 . . . . B 358 SER CA . 35007 2 1409 . 1 . 1 106 106 SER CB C 13 63.413 0.00 . 1 . . . . B 358 SER CB . 35007 2 1410 . 1 . 1 106 106 SER N N 15 112.587 0.02 . 1 . . . . B 358 SER N . 35007 2 1411 . 1 . 1 107 107 LYS H H 1 8.600 0.01 . 1 . . . . B 359 LYS H . 35007 2 1412 . 1 . 1 107 107 LYS HA H 1 4.156 0.01 . 1 . . . . B 359 LYS HA . 35007 2 1413 . 1 . 1 107 107 LYS HB2 H 1 2.076 0.01 . 2 . . . . B 359 LYS HB2 . 35007 2 1414 . 1 . 1 107 107 LYS HB3 H 1 2.076 0.01 . 2 . . . . B 359 LYS HB3 . 35007 2 1415 . 1 . 1 107 107 LYS HG2 H 1 2.165 0.00 . 1 . . . . B 359 LYS HG2 . 35007 2 1416 . 1 . 1 107 107 LYS HG3 H 1 1.481 0.00 . 1 . . . . B 359 LYS HG3 . 35007 2 1417 . 1 . 1 107 107 LYS HD2 H 1 1.925 0.00 . 1 . . . . B 359 LYS HD2 . 35007 2 1418 . 1 . 1 107 107 LYS HD3 H 1 2.222 0.00 . 1 . . . . B 359 LYS HD3 . 35007 2 1419 . 1 . 1 107 107 LYS HE2 H 1 3.087 0.00 . 2 . . . . B 359 LYS HE2 . 35007 2 1420 . 1 . 1 107 107 LYS HE3 H 1 3.087 0.00 . 2 . . . . B 359 LYS HE3 . 35007 2 1421 . 1 . 1 107 107 LYS C C 13 179.673 0.01 . 1 . . . . B 359 LYS C . 35007 2 1422 . 1 . 1 107 107 LYS CA C 13 59.863 0.07 . 1 . . . . B 359 LYS CA . 35007 2 1423 . 1 . 1 107 107 LYS CB C 13 31.052 0.03 . 1 . . . . B 359 LYS CB . 35007 2 1424 . 1 . 1 107 107 LYS CG C 13 25.474 0.02 . 1 . . . . B 359 LYS CG . 35007 2 1425 . 1 . 1 107 107 LYS CD C 13 28.033 0.04 . 1 . . . . B 359 LYS CD . 35007 2 1426 . 1 . 1 107 107 LYS CE C 13 40.827 0.01 . 1 . . . . B 359 LYS CE . 35007 2 1427 . 1 . 1 107 107 LYS N N 15 122.324 0.02 . 1 . . . . B 359 LYS N . 35007 2 1428 . 1 . 1 108 108 ALA H H 1 8.782 0.00 . 1 . . . . B 360 ALA H . 35007 2 1429 . 1 . 1 108 108 ALA HA H 1 3.509 0.00 . 1 . . . . B 360 ALA HA . 35007 2 1430 . 1 . 1 108 108 ALA HB1 H 1 0.977 0.00 . 1 . . . . B 360 ALA HB1 . 35007 2 1431 . 1 . 1 108 108 ALA HB2 H 1 0.977 0.00 . 1 . . . . B 360 ALA HB2 . 35007 2 1432 . 1 . 1 108 108 ALA HB3 H 1 0.977 0.00 . 1 . . . . B 360 ALA HB3 . 35007 2 1433 . 1 . 1 108 108 ALA C C 13 178.990 0.02 . 1 . . . . B 360 ALA C . 35007 2 1434 . 1 . 1 108 108 ALA CA C 13 55.276 0.06 . 1 . . . . B 360 ALA CA . 35007 2 1435 . 1 . 1 108 108 ALA CB C 13 17.829 0.06 . 1 . . . . B 360 ALA CB . 35007 2 1436 . 1 . 1 108 108 ALA N N 15 124.148 0.02 . 1 . . . . B 360 ALA N . 35007 2 1437 . 1 . 1 109 109 TRP H H 1 8.719 0.00 . 1 . . . . B 361 TRP H . 35007 2 1438 . 1 . 1 109 109 TRP HA H 1 4.788 0.00 . 1 . . . . B 361 TRP HA . 35007 2 1439 . 1 . 1 109 109 TRP HB2 H 1 3.292 0.03 . 1 . . . . B 361 TRP HB2 . 35007 2 1440 . 1 . 1 109 109 TRP HB3 H 1 3.262 0.02 . 1 . . . . B 361 TRP HB3 . 35007 2 1441 . 1 . 1 109 109 TRP HD1 H 1 7.107 0.00 . 1 . . . . B 361 TRP HD1 . 35007 2 1442 . 1 . 1 109 109 TRP HE1 H 1 10.065 0.00 . 1 . . . . B 361 TRP HE1 . 35007 2 1443 . 1 . 1 109 109 TRP HE3 H 1 7.729 0.00 . 1 . . . . B 361 TRP HE3 . 35007 2 1444 . 1 . 1 109 109 TRP HZ2 H 1 7.246 0.00 . 1 . . . . B 361 TRP HZ2 . 35007 2 1445 . 1 . 1 109 109 TRP HZ3 H 1 6.779 0.00 . 1 . . . . B 361 TRP HZ3 . 35007 2 1446 . 1 . 1 109 109 TRP HH2 H 1 6.884 0.00 . 1 . . . . B 361 TRP HH2 . 35007 2 1447 . 1 . 1 109 109 TRP C C 13 176.950 0.01 . 1 . . . . B 361 TRP C . 35007 2 1448 . 1 . 1 109 109 TRP CA C 13 58.574 0.11 . 1 . . . . B 361 TRP CA . 35007 2 1449 . 1 . 1 109 109 TRP CB C 13 30.329 0.04 . 1 . . . . B 361 TRP CB . 35007 2 1450 . 1 . 1 109 109 TRP CD1 C 13 126.633 0.06 . 1 . . . . B 361 TRP CD1 . 35007 2 1451 . 1 . 1 109 109 TRP CE3 C 13 122.163 0.02 . 1 . . . . B 361 TRP CE3 . 35007 2 1452 . 1 . 1 109 109 TRP CZ2 C 13 113.219 0.01 . 1 . . . . B 361 TRP CZ2 . 35007 2 1453 . 1 . 1 109 109 TRP CZ3 C 13 120.774 0.01 . 1 . . . . B 361 TRP CZ3 . 35007 2 1454 . 1 . 1 109 109 TRP CH2 C 13 123.092 0.02 . 1 . . . . B 361 TRP CH2 . 35007 2 1455 . 1 . 1 109 109 TRP N N 15 118.498 0.02 . 1 . . . . B 361 TRP N . 35007 2 1456 . 1 . 1 109 109 TRP NE1 N 15 126.862 0.00 . 1 . . . . B 361 TRP NE1 . 35007 2 1457 . 1 . 1 110 110 SER H H 1 7.662 0.01 . 1 . . . . B 362 SER H . 35007 2 1458 . 1 . 1 110 110 SER HA H 1 3.856 0.00 . 1 . . . . B 362 SER HA . 35007 2 1459 . 1 . 1 110 110 SER HB2 H 1 4.040 0.01 . 1 . . . . B 362 SER HB2 . 35007 2 1460 . 1 . 1 110 110 SER HB3 H 1 4.074 0.00 . 1 . . . . B 362 SER HB3 . 35007 2 1461 . 1 . 1 110 110 SER C C 13 176.406 0.00 . 1 . . . . B 362 SER C . 35007 2 1462 . 1 . 1 110 110 SER CA C 13 62.074 0.08 . 1 . . . . B 362 SER CA . 35007 2 1463 . 1 . 1 110 110 SER CB C 13 62.824 0.08 . 1 . . . . B 362 SER CB . 35007 2 1464 . 1 . 1 110 110 SER N N 15 111.896 0.03 . 1 . . . . B 362 SER N . 35007 2 1465 . 1 . 1 111 111 VAL H H 1 7.282 0.00 . 1 . . . . B 363 VAL H . 35007 2 1466 . 1 . 1 111 111 VAL HA H 1 3.729 0.00 . 1 . . . . B 363 VAL HA . 35007 2 1467 . 1 . 1 111 111 VAL HB H 1 2.259 0.00 . 1 . . . . B 363 VAL HB . 35007 2 1468 . 1 . 1 111 111 VAL HG11 H 1 0.900 0.00 . 1 . . . . B 363 VAL HG11 . 35007 2 1469 . 1 . 1 111 111 VAL HG12 H 1 0.900 0.00 . 1 . . . . B 363 VAL HG12 . 35007 2 1470 . 1 . 1 111 111 VAL HG13 H 1 0.900 0.00 . 1 . . . . B 363 VAL HG13 . 35007 2 1471 . 1 . 1 111 111 VAL HG21 H 1 1.198 0.00 . 1 . . . . B 363 VAL HG21 . 35007 2 1472 . 1 . 1 111 111 VAL HG22 H 1 1.198 0.00 . 1 . . . . B 363 VAL HG22 . 35007 2 1473 . 1 . 1 111 111 VAL HG23 H 1 1.198 0.00 . 1 . . . . B 363 VAL HG23 . 35007 2 1474 . 1 . 1 111 111 VAL C C 13 178.012 0.02 . 1 . . . . B 363 VAL C . 35007 2 1475 . 1 . 1 111 111 VAL CA C 13 65.763 0.09 . 1 . . . . B 363 VAL CA . 35007 2 1476 . 1 . 1 111 111 VAL CB C 13 31.811 0.04 . 1 . . . . B 363 VAL CB . 35007 2 1477 . 1 . 1 111 111 VAL CG1 C 13 21.446 0.03 . 1 . . . . B 363 VAL CG1 . 35007 2 1478 . 1 . 1 111 111 VAL CG2 C 13 22.447 0.04 . 1 . . . . B 363 VAL CG2 . 35007 2 1479 . 1 . 1 111 111 VAL N N 15 120.570 0.02 . 1 . . . . B 363 VAL N . 35007 2 1480 . 1 . 1 112 112 VAL H H 1 8.181 0.00 . 1 . . . . B 364 VAL H . 35007 2 1481 . 1 . 1 112 112 VAL HA H 1 3.528 0.00 . 1 . . . . B 364 VAL HA . 35007 2 1482 . 1 . 1 112 112 VAL HB H 1 1.987 0.00 . 1 . . . . B 364 VAL HB . 35007 2 1483 . 1 . 1 112 112 VAL HG11 H 1 0.815 0.00 . 1 . . . . B 364 VAL HG11 . 35007 2 1484 . 1 . 1 112 112 VAL HG12 H 1 0.815 0.00 . 1 . . . . B 364 VAL HG12 . 35007 2 1485 . 1 . 1 112 112 VAL HG13 H 1 0.815 0.00 . 1 . . . . B 364 VAL HG13 . 35007 2 1486 . 1 . 1 112 112 VAL HG21 H 1 0.973 0.01 . 1 . . . . B 364 VAL HG21 . 35007 2 1487 . 1 . 1 112 112 VAL HG22 H 1 0.973 0.01 . 1 . . . . B 364 VAL HG22 . 35007 2 1488 . 1 . 1 112 112 VAL HG23 H 1 0.973 0.01 . 1 . . . . B 364 VAL HG23 . 35007 2 1489 . 1 . 1 112 112 VAL C C 13 177.625 0.01 . 1 . . . . B 364 VAL C . 35007 2 1490 . 1 . 1 112 112 VAL CA C 13 66.005 0.08 . 1 . . . . B 364 VAL CA . 35007 2 1491 . 1 . 1 112 112 VAL CB C 13 31.668 0.05 . 1 . . . . B 364 VAL CB . 35007 2 1492 . 1 . 1 112 112 VAL CG1 C 13 21.932 0.02 . 1 . . . . B 364 VAL CG1 . 35007 2 1493 . 1 . 1 112 112 VAL CG2 C 13 24.107 0.01 . 1 . . . . B 364 VAL CG2 . 35007 2 1494 . 1 . 1 112 112 VAL N N 15 120.064 0.03 . 1 . . . . B 364 VAL N . 35007 2 1495 . 1 . 1 113 113 LYS H H 1 8.434 0.00 . 1 . . . . B 365 LYS H . 35007 2 1496 . 1 . 1 113 113 LYS HA H 1 3.180 0.00 . 1 . . . . B 365 LYS HA . 35007 2 1497 . 1 . 1 113 113 LYS HB2 H 1 0.725 0.00 . 2 . . . . B 365 LYS HB2 . 35007 2 1498 . 1 . 1 113 113 LYS HB3 H 1 0.725 0.00 . 2 . . . . B 365 LYS HB3 . 35007 2 1499 . 1 . 1 113 113 LYS HG2 H 1 0.650 0.00 . 1 . . . . B 365 LYS HG2 . 35007 2 1500 . 1 . 1 113 113 LYS HG3 H 1 0.876 0.00 . 1 . . . . B 365 LYS HG3 . 35007 2 1501 . 1 . 1 113 113 LYS HD2 H 1 1.273 0.00 . 2 . . . . B 365 LYS HD2 . 35007 2 1502 . 1 . 1 113 113 LYS HD3 H 1 1.273 0.00 . 2 . . . . B 365 LYS HD3 . 35007 2 1503 . 1 . 1 113 113 LYS HE2 H 1 2.670 0.01 . 1 . . . . B 365 LYS HE2 . 35007 2 1504 . 1 . 1 113 113 LYS HE3 H 1 2.782 0.00 . 1 . . . . B 365 LYS HE3 . 35007 2 1505 . 1 . 1 113 113 LYS C C 13 177.999 0.02 . 1 . . . . B 365 LYS C . 35007 2 1506 . 1 . 1 113 113 LYS CA C 13 59.663 0.07 . 1 . . . . B 365 LYS CA . 35007 2 1507 . 1 . 1 113 113 LYS CB C 13 30.784 0.06 . 1 . . . . B 365 LYS CB . 35007 2 1508 . 1 . 1 113 113 LYS CG C 13 24.155 0.01 . 1 . . . . B 365 LYS CG . 35007 2 1509 . 1 . 1 113 113 LYS CD C 13 29.303 0.06 . 1 . . . . B 365 LYS CD . 35007 2 1510 . 1 . 1 113 113 LYS CE C 13 41.725 0.03 . 1 . . . . B 365 LYS CE . 35007 2 1511 . 1 . 1 113 113 LYS N N 15 120.010 0.01 . 1 . . . . B 365 LYS N . 35007 2 1512 . 1 . 1 114 114 LYS H H 1 6.956 0.00 . 1 . . . . B 366 LYS H . 35007 2 1513 . 1 . 1 114 114 LYS HA H 1 3.976 0.00 . 1 . . . . B 366 LYS HA . 35007 2 1514 . 1 . 1 114 114 LYS HB2 H 1 1.687 0.01 . 2 . . . . B 366 LYS HB2 . 35007 2 1515 . 1 . 1 114 114 LYS HB3 H 1 1.687 0.01 . 2 . . . . B 366 LYS HB3 . 35007 2 1516 . 1 . 1 114 114 LYS HG2 H 1 1.242 0.00 . 1 . . . . B 366 LYS HG2 . 35007 2 1517 . 1 . 1 114 114 LYS HG3 H 1 1.264 0.00 . 1 . . . . B 366 LYS HG3 . 35007 2 1518 . 1 . 1 114 114 LYS HD2 H 1 1.618 0.00 . 2 . . . . B 366 LYS HD2 . 35007 2 1519 . 1 . 1 114 114 LYS HD3 H 1 1.618 0.00 . 2 . . . . B 366 LYS HD3 . 35007 2 1520 . 1 . 1 114 114 LYS HE2 H 1 2.934 0.00 . 2 . . . . B 366 LYS HE2 . 35007 2 1521 . 1 . 1 114 114 LYS HE3 H 1 2.934 0.00 . 2 . . . . B 366 LYS HE3 . 35007 2 1522 . 1 . 1 114 114 LYS C C 13 178.041 0.01 . 1 . . . . B 366 LYS C . 35007 2 1523 . 1 . 1 114 114 LYS CA C 13 58.232 0.05 . 1 . . . . B 366 LYS CA . 35007 2 1524 . 1 . 1 114 114 LYS CB C 13 31.833 0.06 . 1 . . . . B 366 LYS CB . 35007 2 1525 . 1 . 1 114 114 LYS CG C 13 24.453 0.02 . 1 . . . . B 366 LYS CG . 35007 2 1526 . 1 . 1 114 114 LYS CD C 13 29.011 0.03 . 1 . . . . B 366 LYS CD . 35007 2 1527 . 1 . 1 114 114 LYS CE C 13 42.026 0.04 . 1 . . . . B 366 LYS CE . 35007 2 1528 . 1 . 1 114 114 LYS N N 15 116.432 0.01 . 1 . . . . B 366 LYS N . 35007 2 1529 . 1 . 1 115 115 TYR H H 1 7.593 0.00 . 1 . . . . B 367 TYR H . 35007 2 1530 . 1 . 1 115 115 TYR HA H 1 4.401 0.00 . 1 . . . . B 367 TYR HA . 35007 2 1531 . 1 . 1 115 115 TYR HB2 H 1 2.992 0.00 . 1 . . . . B 367 TYR HB2 . 35007 2 1532 . 1 . 1 115 115 TYR HB3 H 1 3.252 0.00 . 1 . . . . B 367 TYR HB3 . 35007 2 1533 . 1 . 1 115 115 TYR HD1 H 1 7.111 0.00 . 3 . . . . B 367 TYR HD1 . 35007 2 1534 . 1 . 1 115 115 TYR HD2 H 1 7.111 0.00 . 3 . . . . B 367 TYR HD2 . 35007 2 1535 . 1 . 1 115 115 TYR HE1 H 1 6.769 0.00 . 3 . . . . B 367 TYR HE1 . 35007 2 1536 . 1 . 1 115 115 TYR HE2 H 1 6.769 0.00 . 3 . . . . B 367 TYR HE2 . 35007 2 1537 . 1 . 1 115 115 TYR C C 13 176.777 0.01 . 1 . . . . B 367 TYR C . 35007 2 1538 . 1 . 1 115 115 TYR CA C 13 59.165 0.06 . 1 . . . . B 367 TYR CA . 35007 2 1539 . 1 . 1 115 115 TYR CB C 13 38.059 0.06 . 1 . . . . B 367 TYR CB . 35007 2 1540 . 1 . 1 115 115 TYR CD1 C 13 133.030 0.02 . 1 . . . . B 367 TYR CD1 . 35007 2 1541 . 1 . 1 115 115 TYR CE2 C 13 118.087 0.03 . 1 . . . . B 367 TYR CE2 . 35007 2 1542 . 1 . 1 115 115 TYR N N 15 118.569 0.01 . 1 . . . . B 367 TYR N . 35007 2 1543 . 1 . 1 116 116 LEU H H 1 7.789 0.00 . 1 . . . . B 368 LEU H . 35007 2 1544 . 1 . 1 116 116 LEU HA H 1 4.200 0.00 . 1 . . . . B 368 LEU HA . 35007 2 1545 . 1 . 1 116 116 LEU HB2 H 1 1.684 0.04 . 1 . . . . B 368 LEU HB2 . 35007 2 1546 . 1 . 1 116 116 LEU HB3 H 1 1.594 0.04 . 1 . . . . B 368 LEU HB3 . 35007 2 1547 . 1 . 1 116 116 LEU HG H 1 1.777 0.00 . 1 . . . . B 368 LEU HG . 35007 2 1548 . 1 . 1 116 116 LEU HD11 H 1 0.919 0.00 . 1 . . . . B 368 LEU HD11 . 35007 2 1549 . 1 . 1 116 116 LEU HD12 H 1 0.919 0.00 . 1 . . . . B 368 LEU HD12 . 35007 2 1550 . 1 . 1 116 116 LEU HD13 H 1 0.919 0.00 . 1 . . . . B 368 LEU HD13 . 35007 2 1551 . 1 . 1 116 116 LEU HD21 H 1 0.923 0.00 . 1 . . . . B 368 LEU HD21 . 35007 2 1552 . 1 . 1 116 116 LEU HD22 H 1 0.923 0.00 . 1 . . . . B 368 LEU HD22 . 35007 2 1553 . 1 . 1 116 116 LEU HD23 H 1 0.923 0.00 . 1 . . . . B 368 LEU HD23 . 35007 2 1554 . 1 . 1 116 116 LEU C C 13 177.544 0.01 . 1 . . . . B 368 LEU C . 35007 2 1555 . 1 . 1 116 116 LEU CA C 13 55.557 0.06 . 1 . . . . B 368 LEU CA . 35007 2 1556 . 1 . 1 116 116 LEU CB C 13 42.546 0.06 . 1 . . . . B 368 LEU CB . 35007 2 1557 . 1 . 1 116 116 LEU CG C 13 26.631 0.02 . 1 . . . . B 368 LEU CG . 35007 2 1558 . 1 . 1 116 116 LEU CD1 C 13 22.556 0.02 . 1 . . . . B 368 LEU CD1 . 35007 2 1559 . 1 . 1 116 116 LEU CD2 C 13 25.703 0.01 . 1 . . . . B 368 LEU CD2 . 35007 2 1560 . 1 . 1 116 116 LEU N N 15 119.284 0.01 . 1 . . . . B 368 LEU N . 35007 2 1561 . 1 . 1 117 117 GLU H H 1 7.824 0.00 . 1 . . . . B 369 GLU H . 35007 2 1562 . 1 . 1 117 117 GLU HA H 1 4.237 0.00 . 1 . . . . B 369 GLU HA . 35007 2 1563 . 1 . 1 117 117 GLU HB2 H 1 1.946 0.00 . 1 . . . . B 369 GLU HB2 . 35007 2 1564 . 1 . 1 117 117 GLU HB3 H 1 2.093 0.00 . 1 . . . . B 369 GLU HB3 . 35007 2 1565 . 1 . 1 117 117 GLU HG2 H 1 2.237 0.00 . 1 . . . . B 369 GLU HG2 . 35007 2 1566 . 1 . 1 117 117 GLU HG3 H 1 2.339 0.00 . 1 . . . . B 369 GLU HG3 . 35007 2 1567 . 1 . 1 117 117 GLU C C 13 175.116 0.01 . 1 . . . . B 369 GLU C . 35007 2 1568 . 1 . 1 117 117 GLU CA C 13 56.413 0.06 . 1 . . . . B 369 GLU CA . 35007 2 1569 . 1 . 1 117 117 GLU CB C 13 29.918 0.04 . 1 . . . . B 369 GLU CB . 35007 2 1570 . 1 . 1 117 117 GLU CG C 13 36.350 0.04 . 1 . . . . B 369 GLU CG . 35007 2 1571 . 1 . 1 117 117 GLU N N 15 119.493 0.02 . 1 . . . . B 369 GLU N . 35007 2 1572 . 1 . 1 118 118 ALA H H 1 7.614 0.00 . 1 . . . . B 370 ALA H . 35007 2 1573 . 1 . 1 118 118 ALA HA H 1 4.094 0.00 . 1 . . . . B 370 ALA HA . 35007 2 1574 . 1 . 1 118 118 ALA HB1 H 1 1.351 0.00 . 1 . . . . B 370 ALA HB1 . 35007 2 1575 . 1 . 1 118 118 ALA HB2 H 1 1.351 0.00 . 1 . . . . B 370 ALA HB2 . 35007 2 1576 . 1 . 1 118 118 ALA HB3 H 1 1.351 0.00 . 1 . . . . B 370 ALA HB3 . 35007 2 1577 . 1 . 1 118 118 ALA C C 13 182.499 0.00 . 1 . . . . B 370 ALA C . 35007 2 1578 . 1 . 1 118 118 ALA CA C 13 53.908 0.07 . 1 . . . . B 370 ALA CA . 35007 2 1579 . 1 . 1 118 118 ALA CB C 13 19.969 0.05 . 1 . . . . B 370 ALA CB . 35007 2 1580 . 1 . 1 118 118 ALA N N 15 129.638 0.01 . 1 . . . . B 370 ALA N . 35007 2 stop_ save_