data_34290 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34290 _Entry.Title ; Hybrid structure of the pRN1 helix bundle domain in complex with DNA and 2 ATP molecules ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-21 _Entry.Accession_date 2018-06-21 _Entry.Last_release_date 2018-09-26 _Entry.Original_release_date 2018-09-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34290 2 'SOLID-STATE NMR' 'SOLID-STATE NMR' 34290 stop_ 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 J. Boudet J. . . . 34290 2 T. Wiegand T. . . . 34290 3 B. Meier B. H. . . 34290 4 G. Lipps G. . . . 34290 5 F. Allain F. H.-T. . . 34290 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA BINDING PROTEIN' . 34290 'dinucleotide formation' . 34290 'pRN1 primase' . 34290 'quaternary structure of the helix bundle domain' . 34290 'synergistic effect' . 34290 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34290 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 376 34290 '15N chemical shifts' 104 34290 '1H chemical shifts' 850 34290 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 2 . . 2019-03-29 2018-06-15 update BMRB 'update entry citation' 34290 1 . . 2018-12-19 2018-06-15 original author 'original release' 34290 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6GVQ . 34290 PDB 6GVT . 34290 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34290 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30595448 _Citation.Full_citation . _Citation.Title ; A Small Helical Bundle Prepares Primer Synthesis by Binding Two Nucleotides that Enhance Sequence-Specific Recognition of the DNA Template ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full . _Citation.Journal_volume 176 _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 154 _Citation.Page_last 166 _Citation.Year 2019 _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 J. Boudet J. . . . 34290 1 2 J. Devillier J. C. . . 34290 1 3 T. Wiegand T. . . . 34290 1 4 L. Salmon L. . . . 34290 1 5 B. Meier B. H. . . 34290 1 6 G. Lipps G. . . . 34290 1 7 F. Allain F. H.-T. . . 34290 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34290 _Assembly.ID 1 _Assembly.Name 'functional pRN1 primase/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 entity_1 1 $entity_1 A A yes . . . . . . 34290 1 2 entity_2 2 $entity_2 B B yes . . . . . . 34290 1 3 'ATP, 1' 3 $entity_ATP C B no . . . . . . 34290 1 4 'ATP, 2' 3 $entity_ATP D B no . . . . . . 34290 1 5 'MG, 1' 4 $entity_MG E B no . . . . . . 34290 1 6 'MG, 2' 4 $entity_MG F B no . . . . . . 34290 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 . 2 . 2 CYS 29 29 SG . 2 . 2 CYS 42 42 SG . . . 284 CYS SG . . . 297 CYS SG 34290 1 2 coordinate single . 2 . 2 ASP 53 53 OD2 . 5 . 4 MG 1 1 MG . . . . . . . . . . . . 34290 1 3 coordinate single . 2 . 2 GLU 88 88 OE2 . 6 . 4 MG 1 1 MG . . . . . . . . . . . . 34290 1 4 coordinate single . 3 . 3 ATP 1 1 O2G . 5 . 4 MG 1 1 MG . . . . . . . . . . . . 34290 1 5 coordinate single . 3 . 3 ATP 1 1 O2B . 5 . 4 MG 1 1 MG . . . . . . . . . . . . 34290 1 6 coordinate single . 3 . 3 ATP 1 1 O1A . 5 . 4 MG 1 1 MG . . . . . . . . . . . . 34290 1 7 coordinate single . 4 . 3 ATP 1 1 O1G . 6 . 4 MG 1 1 MG . . . . . . . . . . . . 34290 1 8 coordinate single . 4 . 3 ATP 1 1 O1B . 6 . 4 MG 1 1 MG . . . . . . . . . . . . 34290 1 9 coordinate single . 4 . 3 ATP 1 1 O1A . 6 . 4 MG 1 1 MG . . . . . . . . . . . . 34290 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34290 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 1 _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 . 34290 1 2 . DT . 34290 1 3 . DG . 34290 1 4 . DT . 34290 1 5 . DG . 34290 1 6 . DC . 34290 1 7 . DT . 34290 1 8 . DC . 34290 1 9 . DA . 34290 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 . DC 1 1 34290 1 . DT 2 2 34290 1 . DG 3 3 34290 1 . DT 4 4 34290 1 . DG 5 5 34290 1 . DC 6 6 34290 1 . DT 7 7 34290 1 . DC 8 8 34290 1 . DA 9 9 34290 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34290 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; TVVEFEELRKELVKRDSGKP VEKIKEEICTKSPPKLIKEI ICENKTYADVNIDRSRGDWH VILYLMKHGVTDPDKILELL PRDSKAKENEKWNTQKYFVI TLSKAWSVVKKYLEA ; _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 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13528.738 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The first stage of the hybrid structure determination includes structural data from the helix bundle domain quaternary structure' _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 1 256 THR . 34290 2 2 257 VAL . 34290 2 3 258 VAL . 34290 2 4 259 GLU . 34290 2 5 260 PHE . 34290 2 6 261 GLU . 34290 2 7 262 GLU . 34290 2 8 263 LEU . 34290 2 9 264 ARG . 34290 2 10 265 LYS . 34290 2 11 266 GLU . 34290 2 12 267 LEU . 34290 2 13 268 VAL . 34290 2 14 269 LYS . 34290 2 15 270 ARG . 34290 2 16 271 ASP . 34290 2 17 272 SER . 34290 2 18 273 GLY . 34290 2 19 274 LYS . 34290 2 20 275 PRO . 34290 2 21 276 VAL . 34290 2 22 277 GLU . 34290 2 23 278 LYS . 34290 2 24 279 ILE . 34290 2 25 280 LYS . 34290 2 26 281 GLU . 34290 2 27 282 GLU . 34290 2 28 283 ILE . 34290 2 29 284 CYS . 34290 2 30 285 THR . 34290 2 31 286 LYS . 34290 2 32 287 SER . 34290 2 33 288 PRO . 34290 2 34 289 PRO . 34290 2 35 290 LYS . 34290 2 36 291 LEU . 34290 2 37 292 ILE . 34290 2 38 293 LYS . 34290 2 39 294 GLU . 34290 2 40 295 ILE . 34290 2 41 296 ILE . 34290 2 42 297 CYS . 34290 2 43 298 GLU . 34290 2 44 299 ASN . 34290 2 45 300 LYS . 34290 2 46 301 THR . 34290 2 47 302 TYR . 34290 2 48 303 ALA . 34290 2 49 304 ASP . 34290 2 50 305 VAL . 34290 2 51 306 ASN . 34290 2 52 307 ILE . 34290 2 53 308 ASP . 34290 2 54 309 ARG . 34290 2 55 310 SER . 34290 2 56 311 ARG . 34290 2 57 312 GLY . 34290 2 58 313 ASP . 34290 2 59 314 TRP . 34290 2 60 315 HIS . 34290 2 61 316 VAL . 34290 2 62 317 ILE . 34290 2 63 318 LEU . 34290 2 64 319 TYR . 34290 2 65 320 LEU . 34290 2 66 321 MET . 34290 2 67 322 LYS . 34290 2 68 323 HIS . 34290 2 69 324 GLY . 34290 2 70 325 VAL . 34290 2 71 326 THR . 34290 2 72 327 ASP . 34290 2 73 328 PRO . 34290 2 74 329 ASP . 34290 2 75 330 LYS . 34290 2 76 331 ILE . 34290 2 77 332 LEU . 34290 2 78 333 GLU . 34290 2 79 334 LEU . 34290 2 80 335 LEU . 34290 2 81 336 PRO . 34290 2 82 337 ARG . 34290 2 83 338 ASP . 34290 2 84 339 SER . 34290 2 85 340 LYS . 34290 2 86 341 ALA . 34290 2 87 342 LYS . 34290 2 88 343 GLU . 34290 2 89 344 ASN . 34290 2 90 345 GLU . 34290 2 91 346 LYS . 34290 2 92 347 TRP . 34290 2 93 348 ASN . 34290 2 94 349 THR . 34290 2 95 350 GLN . 34290 2 96 351 LYS . 34290 2 97 352 TYR . 34290 2 98 353 PHE . 34290 2 99 354 VAL . 34290 2 100 355 ILE . 34290 2 101 356 THR . 34290 2 102 357 LEU . 34290 2 103 358 SER . 34290 2 104 359 LYS . 34290 2 105 360 ALA . 34290 2 106 361 TRP . 34290 2 107 362 SER . 34290 2 108 363 VAL . 34290 2 109 364 VAL . 34290 2 110 365 LYS . 34290 2 111 366 LYS . 34290 2 112 367 TYR . 34290 2 113 368 LEU . 34290 2 114 369 GLU . 34290 2 115 370 ALA . 34290 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 . THR 1 1 34290 2 . VAL 2 2 34290 2 . VAL 3 3 34290 2 . GLU 4 4 34290 2 . PHE 5 5 34290 2 . GLU 6 6 34290 2 . GLU 7 7 34290 2 . LEU 8 8 34290 2 . ARG 9 9 34290 2 . LYS 10 10 34290 2 . GLU 11 11 34290 2 . LEU 12 12 34290 2 . VAL 13 13 34290 2 . LYS 14 14 34290 2 . ARG 15 15 34290 2 . ASP 16 16 34290 2 . SER 17 17 34290 2 . GLY 18 18 34290 2 . LYS 19 19 34290 2 . PRO 20 20 34290 2 . VAL 21 21 34290 2 . GLU 22 22 34290 2 . LYS 23 23 34290 2 . ILE 24 24 34290 2 . LYS 25 25 34290 2 . GLU 26 26 34290 2 . GLU 27 27 34290 2 . ILE 28 28 34290 2 . CYS 29 29 34290 2 . THR 30 30 34290 2 . LYS 31 31 34290 2 . SER 32 32 34290 2 . PRO 33 33 34290 2 . PRO 34 34 34290 2 . LYS 35 35 34290 2 . LEU 36 36 34290 2 . ILE 37 37 34290 2 . LYS 38 38 34290 2 . GLU 39 39 34290 2 . ILE 40 40 34290 2 . ILE 41 41 34290 2 . CYS 42 42 34290 2 . GLU 43 43 34290 2 . ASN 44 44 34290 2 . LYS 45 45 34290 2 . THR 46 46 34290 2 . TYR 47 47 34290 2 . ALA 48 48 34290 2 . ASP 49 49 34290 2 . VAL 50 50 34290 2 . ASN 51 51 34290 2 . ILE 52 52 34290 2 . ASP 53 53 34290 2 . ARG 54 54 34290 2 . SER 55 55 34290 2 . ARG 56 56 34290 2 . GLY 57 57 34290 2 . ASP 58 58 34290 2 . TRP 59 59 34290 2 . HIS 60 60 34290 2 . VAL 61 61 34290 2 . ILE 62 62 34290 2 . LEU 63 63 34290 2 . TYR 64 64 34290 2 . LEU 65 65 34290 2 . MET 66 66 34290 2 . LYS 67 67 34290 2 . HIS 68 68 34290 2 . GLY 69 69 34290 2 . VAL 70 70 34290 2 . THR 71 71 34290 2 . ASP 72 72 34290 2 . PRO 73 73 34290 2 . ASP 74 74 34290 2 . LYS 75 75 34290 2 . ILE 76 76 34290 2 . LEU 77 77 34290 2 . GLU 78 78 34290 2 . LEU 79 79 34290 2 . LEU 80 80 34290 2 . PRO 81 81 34290 2 . ARG 82 82 34290 2 . ASP 83 83 34290 2 . SER 84 84 34290 2 . LYS 85 85 34290 2 . ALA 86 86 34290 2 . LYS 87 87 34290 2 . GLU 88 88 34290 2 . ASN 89 89 34290 2 . GLU 90 90 34290 2 . LYS 91 91 34290 2 . TRP 92 92 34290 2 . ASN 93 93 34290 2 . THR 94 94 34290 2 . GLN 95 95 34290 2 . LYS 96 96 34290 2 . TYR 97 97 34290 2 . PHE 98 98 34290 2 . VAL 99 99 34290 2 . ILE 100 100 34290 2 . THR 101 101 34290 2 . LEU 102 102 34290 2 . SER 103 103 34290 2 . LYS 104 104 34290 2 . ALA 105 105 34290 2 . TRP 106 106 34290 2 . SER 107 107 34290 2 . VAL 108 108 34290 2 . VAL 109 109 34290 2 . LYS 110 110 34290 2 . LYS 111 111 34290 2 . TYR 112 112 34290 2 . LEU 113 113 34290 2 . GLU 114 114 34290 2 . ALA 115 115 34290 2 stop_ save_ save_entity_ATP _Entity.Sf_category entity _Entity.Sf_framecode entity_ATP _Entity.Entry_ID 34290 _Entity.ID 3 _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 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 ADENOSINE-5'-TRIPHOSPHATE BMRB 34290 3 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 34290 3 ATP 'Three letter code' 34290 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 ATP $chem_comp_ATP 34290 3 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 34290 _Entity.ID 4 _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 4 _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 34290 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 34290 4 MG 'Three letter code' 34290 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 MG $chem_comp_MG 34290 4 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 34290 _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 . 'Sulfolobus islandicus' 'Sulfolobus islandicus' . . Archaea . Sulfolobus islandicus . . . . . . . . . . . . . 34290 1 2 2 $entity_2 . 43080 organism . 'Sulfolobus islandicus' 'Sulfolobus islandicus' . . Archaea . Sulfolobus islandicus . . . . . . . . . . . . . 34290 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 34290 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34290 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . plasmid . . pET28b . . . 34290 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ATP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ATP _Chem_comp.Entry_ID 34290 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 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 . _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 yes _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 34290 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 34290 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 34290 ATP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 34290 ATP ZKHQWZAMYRWXGA-KQYNXXCUSA-N InChIKey InChI 1.03 34290 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 34290 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 34290 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 34290 ATP "adenosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 34290 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 no no . . . . 46.107 . 45.182 . 56.950 . 1.200 -0.226 -6.850 1 . 34290 ATP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 45.779 . 46.330 . 56.052 . 1.740 1.140 -6.672 2 . 34290 ATP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 47.382 . 44.497 . 56.626 . 2.123 -1.036 -7.891 3 . 34290 ATP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 45.972 . 45.530 . 58.375 . -0.302 -0.139 -7.421 4 . 34290 ATP PB PB PB PB . P . . R 0 . . . 1 no no . . . . 43.911 . 43.740 . 55.655 . 0.255 -0.130 -4.446 5 . 34290 ATP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 42.975 . 42.722 . 55.986 . 0.810 1.234 -4.304 6 . 34290 ATP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 43.603 . 44.767 . 54.678 . -1.231 -0.044 -5.057 7 . 34290 ATP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 45.041 . 44.015 . 56.738 . 1.192 -0.990 -5.433 8 . 34290 ATP PA PA PA PA . P . . R 0 . . . 1 no no . . . . 45.228 . 42.669 . 53.257 . -0.745 0.068 -2.071 9 . 34290 ATP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 46.380 . 43.396 . 52.788 . -2.097 0.143 -2.669 10 . 34290 ATP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 44.183 . 42.190 . 52.351 . -0.125 1.549 -1.957 11 . 34290 ATP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 44.917 . 42.716 . 54.789 . 0.203 -0.840 -3.002 12 . 34290 ATP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 46.172 . 41.568 . 53.302 . -0.844 -0.587 -0.604 13 . 34290 ATP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 46.609 . 40.422 . 53.542 . -1.694 0.260 0.170 14 . 34290 ATP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 46.520 . 38.989 . 53.364 . -1.831 -0.309 1.584 15 . 34290 ATP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 46.785 . 38.908 . 51.948 . -0.542 -0.355 2.234 16 . 34290 ATP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 47.808 . 38.874 . 54.112 . -2.683 0.630 2.465 17 . 34290 ATP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 47.713 . 38.357 . 55.423 . -4.033 0.165 2.534 18 . 34290 ATP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 48.719 . 38.116 . 53.139 . -2.011 0.555 3.856 19 . 34290 ATP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 48.632 . 36.737 . 53.425 . -2.926 0.043 4.827 20 . 34290 ATP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 48.133 . 38.409 . 51.721 . -0.830 -0.418 3.647 21 . 34290 ATP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 48.846 . 39.464 . 50.986 . 0.332 0.015 4.425 22 . 34290 ATP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 48.616 . 40.842 . 50.945 . 1.302 0.879 4.012 23 . 34290 ATP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 49.425 . 41.489 . 50.165 . 2.184 1.042 4.955 24 . 34290 ATP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 50.232 . 40.470 . 49.664 . 1.833 0.300 6.033 25 . 34290 ATP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 51.308 . 40.466 . 48.731 . 2.391 0.077 7.303 26 . 34290 ATP N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 51.721 . 41.568 . 48.129 . 3.564 0.706 7.681 27 . 34290 ATP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 51.912 . 39.274 . 48.447 . 1.763 -0.747 8.135 28 . 34290 ATP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 51.493 . 38.151 . 49.029 . 0.644 -1.352 7.783 29 . 34290 ATP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 50.491 . 38.016 . 49.900 . 0.088 -1.178 6.602 30 . 34290 ATP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 49.892 . 39.253 . 50.171 . 0.644 -0.371 5.704 31 . 34290 ATP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 47.590 . 43.767 . 57.197 . 2.100 -0.546 -8.725 32 . 34290 ATP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 46.180 . 44.800 . 58.946 . -0.616 -1.048 -7.522 33 . 34290 ATP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 44.228 . 45.447 . 54.456 . -1.554 -0.952 -5.132 34 . 34290 ATP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 43.423 . 41.710 . 52.660 . 0.752 1.455 -1.563 35 . 34290 ATP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 47.666 . 40.570 . 53.221 . -2.678 0.312 -0.296 36 . 34290 ATP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 46.587 . 40.459 . 54.656 . -1.263 1.259 0.221 37 . 34290 ATP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 45.665 . 38.327 . 53.639 . -2.275 -1.304 1.550 38 . 34290 ATP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 48.234 . 39.870 . 54.375 . -2.651 1.649 2.078 39 . 34290 ATP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 48.532 . 38.283 . 55.898 . -4.515 0.788 3.094 40 . 34290 ATP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 49.788 . 38.422 . 53.212 . -1.646 1.537 4.157 41 . 34290 ATP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 49.196 . 36.267 . 52.822 . -3.667 0.662 4.867 42 . 34290 ATP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 48.203 . 37.474 . 51.117 . -1.119 -1.430 3.931 43 . 34290 ATP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 47.836 . 41.390 . 51.499 . 1.334 1.357 3.044 44 . 34290 ATP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . 52.491 . 41.565 . 47.460 . 3.938 0.548 8.562 45 . 34290 ATP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no no . . . . 51.940 . 42.252 . 48.852 . 4.015 1.303 7.064 46 . 34290 ATP H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 52.036 . 37.229 . 48.759 . 0.166 -2.014 8.490 47 . 34290 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 no N 1 . 34290 ATP 2 . SING PG O2G no N 2 . 34290 ATP 3 . SING PG O3G no N 3 . 34290 ATP 4 . SING PG O3B no N 4 . 34290 ATP 5 . SING O2G HOG2 no N 5 . 34290 ATP 6 . SING O3G HOG3 no N 6 . 34290 ATP 7 . DOUB PB O1B no N 7 . 34290 ATP 8 . SING PB O2B no N 8 . 34290 ATP 9 . SING PB O3B no N 9 . 34290 ATP 10 . SING PB O3A no N 10 . 34290 ATP 11 . SING O2B HOB2 no N 11 . 34290 ATP 12 . DOUB PA O1A no N 12 . 34290 ATP 13 . SING PA O2A no N 13 . 34290 ATP 14 . SING PA O3A no N 14 . 34290 ATP 15 . SING PA O5' no N 15 . 34290 ATP 16 . SING O2A HOA2 no N 16 . 34290 ATP 17 . SING O5' C5' no N 17 . 34290 ATP 18 . SING C5' C4' no N 18 . 34290 ATP 19 . SING C5' H5'1 no N 19 . 34290 ATP 20 . SING C5' H5'2 no N 20 . 34290 ATP 21 . SING C4' O4' no N 21 . 34290 ATP 22 . SING C4' C3' no N 22 . 34290 ATP 23 . SING C4' H4' no N 23 . 34290 ATP 24 . SING O4' C1' no N 24 . 34290 ATP 25 . SING C3' O3' no N 25 . 34290 ATP 26 . SING C3' C2' no N 26 . 34290 ATP 27 . SING C3' H3' no N 27 . 34290 ATP 28 . SING O3' HO3' no N 28 . 34290 ATP 29 . SING C2' O2' no N 29 . 34290 ATP 30 . SING C2' C1' no N 30 . 34290 ATP 31 . SING C2' H2' no N 31 . 34290 ATP 32 . SING O2' HO2' no N 32 . 34290 ATP 33 . SING C1' N9 no N 33 . 34290 ATP 34 . SING C1' H1' no N 34 . 34290 ATP 35 . SING N9 C8 yes N 35 . 34290 ATP 36 . SING N9 C4 yes N 36 . 34290 ATP 37 . DOUB C8 N7 yes N 37 . 34290 ATP 38 . SING C8 H8 no N 38 . 34290 ATP 39 . SING N7 C5 yes N 39 . 34290 ATP 40 . SING C5 C6 yes N 40 . 34290 ATP 41 . DOUB C5 C4 yes N 41 . 34290 ATP 42 . SING C6 N6 no N 42 . 34290 ATP 43 . DOUB C6 N1 yes N 43 . 34290 ATP 44 . SING N6 HN61 no N 44 . 34290 ATP 45 . SING N6 HN62 no N 45 . 34290 ATP 46 . SING N1 C2 yes N 46 . 34290 ATP 47 . DOUB C2 N3 yes N 47 . 34290 ATP 48 . SING C2 H2 no N 48 . 34290 ATP 49 . SING N3 C4 yes N 49 . 34290 ATP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 34290 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 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 . _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 34290 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 34290 MG [Mg++] SMILES CACTVS 3.341 34290 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 34290 MG [Mg+2] SMILES ACDLabs 10.04 34290 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 34290 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34290 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 34290 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34290 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 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34290 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34290 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM [U-99% 13C; U-99% 15N] pRN1 helix bundle domain in complex with DNA and ATP, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10 mM magnesium, 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 'pRN1 helix bundle domain in complex with DNA and ATP' '[U-99% 13C; U-99% 15N]' . . 2 $entity_2 . . 1.0 . . mM . . . . 34290 1 2 "DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3')" 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 34290 1 3 ADENOSINE-5'-TRIPHOSPHATE 'natural abundance' . . 3 $entity_ATP . . 4.0 . . mM . . . . 34290 1 4 magnesium 'natural abundance' . . . . . . 10 . . mM . . . . 34290 1 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 34290 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.7 mM [U-100% 13C] pRN1 helix bundle domain in complex with DNA and ATP, 0.7 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10.0 mM magnesium, 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 'pRN1 helix bundle domain in complex with DNA and ATP' '[U-100% 13C]' . . 2 $entity_2 . . 0.7 . . mM . . . . 34290 2 2 "DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3')" 'natural abundance' . . 1 $entity_1 . . 0.7 . . mM . . . . 34290 2 3 ADENOSINE-5'-TRIPHOSPHATE 'natural abundance' . . 3 $entity_ATP . . 4.0 . . mM . . . . 34290 2 4 magnesium 'natural abundance' . . . . . . 10.0 . . mM . . . . 34290 2 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 34290 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM [U-99% 15N] pRN1 helix bundle domain in complex with DNA and ATP, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10.0 mM magnesium, 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 'pRN1 helix bundle domain in complex with DNA and ATP' '[U-99% 15N]' . . 2 $entity_2 . . 1.0 . . mM . . . . 34290 3 2 "DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3')" 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 34290 3 3 ADENOSINE-5'-TRIPHOSPHATE 'natural abundance' . . 3 $entity_ATP . . 4.0 . . mM . . . . 34290 3 4 magnesium 'natural abundance' . . . . . . 10.0 . . mM . . . . 34290 3 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 34290 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM pRN1 the helix bundle domain in complex with DNA and ATP, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10.0 mM magnesium, 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 (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3')" 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 34290 4 2 ADENOSINE-5'-TRIPHOSPHATE 'natural abundance' . . 3 $entity_ATP . . 4.0 . . mM . . . . 34290 4 3 magnesium 'natural abundance' . . . . . . 10.0 . . mM . . . . 34290 4 4 'pRN1 the helix bundle domain in complex with DNA and ATP' 'natural abundance' . . 2 $entity_2 . . 1.0 . . mM . . . . 34290 4 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 34290 _Sample.ID 5 _Sample.Type solid _Sample.Sub_type . _Sample.Details ; 4.0 mM [U-99% 13C; U-99% 15N] functional-pRN1-primase, 4.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 10.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10.0 mM magnesium, 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 (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3')" 'natural abundance' . . 1 $entity_1 . . 4.0 . . mM . . . . 34290 5 2 ADENOSINE-5'-TRIPHOSPHATE 'natural abundance' . . 3 $entity_ATP . . 10.0 . . mM . . . . 34290 5 3 magnesium 'natural abundance' . . . . . . 10.0 . . mM . . . . 34290 5 4 functional-pRN1-primase '[U-99% 13C; U-99% 15N]' . . 2 $entity_2 . . 4.0 . . mM . . . . 34290 5 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 34290 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM pRN1 helix bundle domain in complex with DNA and ATP, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10.0 mM magnesium, 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 'pRN1 helix bundle domain in complex with DNA and ATP' 'natural abundance' . . 2 $entity_2 . . 1.0 . . mM . . . . 34290 6 2 "DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3')" 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 34290 6 3 ADENOSINE-5'-TRIPHOSPHATE 'natural abundance' . . 3 $entity_ATP . . 4.0 . . mM . . . . 34290 6 4 magnesium 'natural abundance' . . . . . . 10.0 . . mM . . . . 34290 6 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 34290 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM [U-100% 13C] pRN1 helix bundle domain in complex with DNA and ATP, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10 mM magnesium, 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 'pRN1 helix bundle domain in complex with DNA and ATP' '[U-100% 13C]' . . 2 $entity_2 . . 1.0 . . mM . . . . 34290 7 2 "DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3')" 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 34290 7 3 ADENOSINE-5'-TRIPHOSPHATE 'natural abundance' . . 3 $entity_ATP . . 4.0 . . mM . . . . 34290 7 4 magnesium 'natural abundance' . . . . . . 10 . . mM . . . . 34290 7 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 34290 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 34290 1 pH 7.0 . pH 34290 1 pressure 1 . atm 34290 1 temperature 298 . K 34290 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 34290 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 110 . mM 34290 2 pH 5.0 . pH 34290 2 pressure 1 . atm 34290 2 temperature 298 . K 34290 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 34290 _Sample_condition_list.ID 3 _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' 110 . mM 34290 3 pH 5.0 . pH 34290 3 pressure 1 . atm 34290 3 temperature 278 . K 34290 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 34290 _Sample_condition_list.ID 4 _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' 60 . mM 34290 4 pH 7.0 . pH 34290 4 pressure 1 . atm 34290 4 temperature 278 . K 34290 4 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34290 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 34290 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34290 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34290 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34290 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34290 2 'data analysis' 34290 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34290 _Software.ID 3 _Software.Type . _Software.Name MARS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Jung and Zweckstetter' . . 34290 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34290 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34290 _Software.ID 4 _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' . . 34290 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 34290 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34290 _Software.ID 5 _Software.Type . _Software.Name AMBER _Software.Version . _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' . . 34290 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34290 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34290 _Software.ID 6 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34290 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34290 6 processing 34290 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 34290 _Software.ID 7 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34290 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34290 7 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 34290 _NMR_spectrometer.ID 1 _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 34290 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34290 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34290 _NMR_spectrometer.ID 4 _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_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 34290 _NMR_spectrometer.ID 5 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34290 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 900 . . . 34290 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 700 . . . 34290 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 600 . . . 34290 1 4 NMR_spectrometer_4 Bruker 'AVANCE III' . 850 . . . 34290 1 5 NMR_spectrometer_5 Bruker 'AVANCE III' . 500 . . . 34290 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 34290 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34290 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34290 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34290 1 11 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34290 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34290 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . 6 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 14 '2D 1H-1H TOCSY' no . . . . . . . . . . 6 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 15 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 16 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 17 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34290 1 18 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34290 1 19 2D-F1fF2f-NOESY no . . . . . . . . . . 2 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 20 2D-F2f-NOESY no . . . . . . . . . . 2 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 21 3D-13C-aliphatic-HfilteredHedited-NOESY no . . . . . . . . . . 2 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 22 3D-13C-aliphatic-HfilteredHedited-NOESY no . . . . . . . . . . 2 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 23 3D-13C-aromatic-HfilteredHedited-NOESY no . . . . . . . . . . 7 $sample_10 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 24 3D-13C-aromatic-HfilteredHedited-NOESY no . . . . . . . . . . 7 $sample_10 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 25 2D-imino-NOESY no . . . . . . . . . . 4 $sample_7 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34290 1 26 2D-natural-abundance-Chsqc no . . . . . . . . . . 4 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34290 1 27 DARR no . . . . . . . . . . 5 $sample_8 isotropic . . 4 $sample_conditions_4 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 34290 1 28 NCX(R) no . . . . . . . . . . 5 $sample_8 isotropic . . 4 $sample_conditions_4 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 34290 1 29 NCX(W) no . . . . . . . . . . 5 $sample_8 isotropic . . 4 $sample_conditions_4 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 34290 1 30 CHHP no . . . . . . . . . . 5 $sample_8 isotropic . . 4 $sample_conditions_4 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . 34290 1 31 NHHP no . . . . . . . . . . 5 $sample_8 isotropic . . 4 $sample_conditions_4 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . 34290 1 32 '31P CPMAS' no . . . . . . . . . . 5 $sample_8 isotropic . . 4 $sample_conditions_4 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . 34290 1 33 31P-31P-DARR no . . . . . . . . . . 5 $sample_8 isotropic . . 4 $sample_conditions_4 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . 34290 1 34 '31P CPMAS' no . . . . . . . . . . 5 $sample_8 isotropic . . 4 $sample_conditions_4 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 34290 1 35 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34290 1 36 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34290 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 34290 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 34290 1 H 1 water protons . . . . ppm 4.7 internal direct . . . . . . 34290 1 N 15 water protons . . . . ppm 4.7 internal direct . . . . . . 34290 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 34290 _Assigned_chem_shift_list.ID 1 _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' . . . 34290 1 2 '3D HN(CO)CA' . . . 34290 1 3 '3D HNCACB' . . . 34290 1 4 '3D CBCA(CO)NH' . . . 34290 1 5 '3D HNCO' . . . 34290 1 6 '3D C(CO)NH' . . . 34290 1 7 '3D H(CCO)NH' . . . 34290 1 8 '3D 1H-15N NOESY' . . . 34290 1 9 '3D 1H-13C NOESY aliphatic' . . . 34290 1 10 '3D 1H-13C NOESY aromatic' . . . 34290 1 11 '3D 1H-13C NOESY aromatic' . . . 34290 1 12 '3D 1H-15N NOESY' . . . 34290 1 13 '2D 1H-1H NOESY' . . . 34290 1 14 '2D 1H-1H TOCSY' . . . 34290 1 15 '2D 1H-1H NOESY' . . . 34290 1 16 '2D 1H-1H TOCSY' . . . 34290 1 17 '2D 1H-13C HSQC aromatic' . . . 34290 1 18 '2D 1H-13C HSQC aliphatic' . . . 34290 1 19 2D-F1fF2f-NOESY . . . 34290 1 20 2D-F2f-NOESY . . . 34290 1 21 3D-13C-aliphatic-HfilteredHedited-NOESY . . . 34290 1 22 3D-13C-aliphatic-HfilteredHedited-NOESY . . . 34290 1 23 3D-13C-aromatic-HfilteredHedited-NOESY . . . 34290 1 24 3D-13C-aromatic-HfilteredHedited-NOESY . . . 34290 1 25 2D-imino-NOESY . . . 34290 1 26 2D-natural-abundance-Chsqc . . . 34290 1 27 DARR . . . 34290 1 28 NCX(R) . . . 34290 1 29 NCX(W) . . . 34290 1 30 CHHP . . . 34290 1 31 NHHP . . . 34290 1 32 '31P CPMAS' . . . 34290 1 33 31P-31P-DARR . . . 34290 1 34 '31P CPMAS' . . . 34290 1 35 '2D 1H-15N HSQC' . . . 34290 1 36 '2D 1H-15N HSQC' . . . 34290 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 DC H1' H 1 6.056 0.000 . . . . . . A 1 DC H1' . 34290 1 2 . 1 1 1 1 DC H2' H 1 2.427 0.000 . . . . . . A 1 DC H2' . 34290 1 3 . 1 1 1 1 DC H2'' H 1 2.143 0.000 . . . . . . A 1 DC H2'' . 34290 1 4 . 1 1 1 1 DC H3' H 1 4.606 0.000 . . . . . . A 1 DC H3' . 34290 1 5 . 1 1 1 1 DC H4' H 1 4.047 0.000 . . . . . . A 1 DC H4' . 34290 1 6 . 1 1 1 1 DC H5 H 1 5.841 0.000 . . . . . . A 1 DC H5 . 34290 1 7 . 1 1 1 1 DC H5' H 1 3.695 0.000 . . . . . . A 1 DC H5' . 34290 1 8 . 1 1 1 1 DC H5'' H 1 3.662 0.000 . . . . . . A 1 DC H5'' . 34290 1 9 . 1 1 1 1 DC H6 H 1 7.651 0.000 . . . . . . A 1 DC H6 . 34290 1 10 . 1 1 2 2 DT H1' H 1 6.009 0.000 . . . . . . A 2 DT H1' . 34290 1 11 . 1 1 2 2 DT H2' H 1 2.239 0.000 . . . . . . A 2 DT H2' . 34290 1 12 . 1 1 2 2 DT H2'' H 1 1.874 0.000 . . . . . . A 2 DT H2'' . 34290 1 13 . 1 1 2 2 DT H3' H 1 4.605 0.000 . . . . . . A 2 DT H3' . 34290 1 14 . 1 1 2 2 DT H4' H 1 4.038 0.000 . . . . . . A 2 DT H4' . 34290 1 15 . 1 1 2 2 DT H5' H 1 3.830 0.000 . . . . . . A 2 DT H5' . 34290 1 16 . 1 1 2 2 DT H5'' H 1 3.830 0.000 . . . . . . A 2 DT H5'' . 34290 1 17 . 1 1 2 2 DT H6 H 1 7.377 0.000 . . . . . . A 2 DT H6 . 34290 1 18 . 1 1 2 2 DT H71 H 1 1.753 0.000 . . . . . . A 2 DT H71 . 34290 1 19 . 1 1 2 2 DT H72 H 1 1.753 0.000 . . . . . . A 2 DT H72 . 34290 1 20 . 1 1 2 2 DT H73 H 1 1.753 0.000 . . . . . . A 2 DT H73 . 34290 1 21 . 1 1 3 3 DG H1' H 1 5.977 0.000 . . . . . . A 3 DG H1' . 34290 1 22 . 1 1 3 3 DG H2' H 1 2.299 0.000 . . . . . . A 3 DG H2' . 34290 1 23 . 1 1 3 3 DG H2'' H 1 2.202 0.000 . . . . . . A 3 DG H2'' . 34290 1 24 . 1 1 3 3 DG H3' H 1 4.494 0.000 . . . . . . A 3 DG H3' . 34290 1 25 . 1 1 3 3 DG H4' H 1 4.270 0.000 . . . . . . A 3 DG H4' . 34290 1 26 . 1 1 3 3 DG H5' H 1 4.060 0.000 . . . . . . A 3 DG H5' . 34290 1 27 . 1 1 3 3 DG H5'' H 1 4.060 0.000 . . . . . . A 3 DG H5'' . 34290 1 28 . 1 1 3 3 DG H8 H 1 7.789 0.000 . . . . . . A 3 DG H8 . 34290 1 29 . 1 1 4 4 DT H1' H 1 5.681 0.000 . . . . . . A 4 DT H1' . 34290 1 30 . 1 1 4 4 DT H2' H 1 2.345 0.000 . . . . . . A 4 DT H2' . 34290 1 31 . 1 1 4 4 DT H2'' H 1 1.026 0.000 . . . . . . A 4 DT H2'' . 34290 1 32 . 1 1 4 4 DT H4' H 1 4.354 0.000 . . . . . . A 4 DT H4' . 34290 1 33 . 1 1 4 4 DT H5' H 1 4.354 0.000 . . . . . . A 4 DT H5' . 34290 1 34 . 1 1 4 4 DT H5'' H 1 4.354 0.000 . . . . . . A 4 DT H5'' . 34290 1 35 . 1 1 4 4 DT H6 H 1 6.932 0.000 . . . . . . A 4 DT H6 . 34290 1 36 . 1 1 4 4 DT H71 H 1 0.888 0.000 . . . . . . A 4 DT H71 . 34290 1 37 . 1 1 4 4 DT H72 H 1 0.888 0.000 . . . . . . A 4 DT H72 . 34290 1 38 . 1 1 4 4 DT H73 H 1 0.888 0.000 . . . . . . A 4 DT H73 . 34290 1 39 . 1 1 5 5 DG H1' H 1 5.948 0.000 . . . . . . A 5 DG H1' . 34290 1 40 . 1 1 5 5 DG H2' H 1 2.047 0.000 . . . . . . A 5 DG H2' . 34290 1 41 . 1 1 5 5 DG H2'' H 1 1.123 0.000 . . . . . . A 5 DG H2'' . 34290 1 42 . 1 1 5 5 DG H3' H 1 4.887 0.000 . . . . . . A 5 DG H3' . 34290 1 43 . 1 1 5 5 DG H4' H 1 4.346 0.000 . . . . . . A 5 DG H4' . 34290 1 44 . 1 1 5 5 DG H5' H 1 4.062 0.000 . . . . . . A 5 DG H5' . 34290 1 45 . 1 1 5 5 DG H5'' H 1 4.062 0.000 . . . . . . A 5 DG H5'' . 34290 1 46 . 1 1 5 5 DG H8 H 1 7.176 0.000 . . . . . . A 5 DG H8 . 34290 1 47 . 1 1 6 6 DC H1' H 1 6.125 0.000 . . . . . . A 6 DC H1' . 34290 1 48 . 1 1 6 6 DC H2' H 1 2.497 0.000 . . . . . . A 6 DC H2' . 34290 1 49 . 1 1 6 6 DC H2'' H 1 2.308 0.000 . . . . . . A 6 DC H2'' . 34290 1 50 . 1 1 6 6 DC H3' H 1 4.622 0.000 . . . . . . A 6 DC H3' . 34290 1 51 . 1 1 6 6 DC H4' H 1 4.310 0.000 . . . . . . A 6 DC H4' . 34290 1 52 . 1 1 6 6 DC H5 H 1 5.947 0.000 . . . . . . A 6 DC H5 . 34290 1 53 . 1 1 6 6 DC H5' H 1 4.069 0.000 . . . . . . A 6 DC H5' . 34290 1 54 . 1 1 6 6 DC H5'' H 1 4.069 0.000 . . . . . . A 6 DC H5'' . 34290 1 55 . 1 1 6 6 DC H6 H 1 7.705 0.000 . . . . . . A 6 DC H6 . 34290 1 56 . 1 1 7 7 DT H1' H 1 6.132 0.000 . . . . . . A 7 DT H1' . 34290 1 57 . 1 1 7 7 DT H2' H 1 2.394 0.000 . . . . . . A 7 DT H2' . 34290 1 58 . 1 1 7 7 DT H2'' H 1 2.218 0.000 . . . . . . A 7 DT H2'' . 34290 1 59 . 1 1 7 7 DT H3' H 1 4.787 0.000 . . . . . . A 7 DT H3' . 34290 1 60 . 1 1 7 7 DT H4' H 1 4.269 0.000 . . . . . . A 7 DT H4' . 34290 1 61 . 1 1 7 7 DT H5' H 1 4.049 0.000 . . . . . . A 7 DT H5' . 34290 1 62 . 1 1 7 7 DT H5'' H 1 4.049 0.000 . . . . . . A 7 DT H5'' . 34290 1 63 . 1 1 7 7 DT H6 H 1 7.507 0.000 . . . . . . A 7 DT H6 . 34290 1 64 . 1 1 7 7 DT H71 H 1 1.731 0.000 . . . . . . A 7 DT H71 . 34290 1 65 . 1 1 7 7 DT H72 H 1 1.731 0.000 . . . . . . A 7 DT H72 . 34290 1 66 . 1 1 7 7 DT H73 H 1 1.731 0.000 . . . . . . A 7 DT H73 . 34290 1 67 . 1 1 8 8 DC H1' H 1 6.078 0.000 . . . . . . A 8 DC H1' . 34290 1 68 . 1 1 8 8 DC H2' H 1 2.277 0.000 . . . . . . A 8 DC H2' . 34290 1 69 . 1 1 8 8 DC H2'' H 1 1.823 0.000 . . . . . . A 8 DC H2'' . 34290 1 70 . 1 1 8 8 DC H3' H 1 4.785 0.000 . . . . . . A 8 DC H3' . 34290 1 71 . 1 1 8 8 DC H4' H 1 4.137 0.000 . . . . . . A 8 DC H4' . 34290 1 72 . 1 1 8 8 DC H5 H 1 5.940 0.000 . . . . . . A 8 DC H5 . 34290 1 73 . 1 1 8 8 DC H5' H 1 3.947 0.000 . . . . . . A 8 DC H5' . 34290 1 74 . 1 1 8 8 DC H5'' H 1 3.947 0.000 . . . . . . A 8 DC H5'' . 34290 1 75 . 1 1 8 8 DC H6 H 1 7.590 0.000 . . . . . . A 8 DC H6 . 34290 1 76 . 1 1 9 9 DA H1' H 1 6.305 0.000 . . . . . . A 9 DA H1' . 34290 1 77 . 1 1 9 9 DA H2' H 1 2.917 0.000 . . . . . . A 9 DA H2' . 34290 1 78 . 1 1 9 9 DA H2'' H 1 2.674 0.000 . . . . . . A 9 DA H2'' . 34290 1 79 . 1 1 9 9 DA H3' H 1 4.463 0.000 . . . . . . A 9 DA H3' . 34290 1 80 . 1 1 9 9 DA H4' H 1 4.139 0.000 . . . . . . A 9 DA H4' . 34290 1 81 . 1 1 9 9 DA H5' H 1 4.023 0.000 . . . . . . A 9 DA H5' . 34290 1 82 . 1 1 9 9 DA H5'' H 1 4.023 0.000 . . . . . . A 9 DA H5'' . 34290 1 83 . 1 1 9 9 DA H8 H 1 8.288 0.000 . . . . . . A 9 DA H8 . 34290 1 84 . 2 2 1 1 THR H H 1 8.316 0.000 . . . . . . B 256 THR H1 . 34290 1 85 . 2 2 1 1 THR HA H 1 4.364 0.000 . . . . . . B 256 THR HA . 34290 1 86 . 2 2 1 1 THR HG21 H 1 1.220 0.000 . . . . . . B 256 THR HG21 . 34290 1 87 . 2 2 1 1 THR HG22 H 1 1.220 0.000 . . . . . . B 256 THR HG22 . 34290 1 88 . 2 2 1 1 THR HG23 H 1 1.220 0.000 . . . . . . B 256 THR HG23 . 34290 1 89 . 2 2 1 1 THR CA C 13 62.030 0.000 . . . . . . B 256 THR CA . 34290 1 90 . 2 2 1 1 THR CB C 13 70.300 0.000 . . . . . . B 256 THR CB . 34290 1 91 . 2 2 1 1 THR CG2 C 13 21.889 0.000 . . . . . . B 256 THR CG2 . 34290 1 92 . 2 2 1 1 THR N N 15 115.883 0.000 . . . . . . B 256 THR N . 34290 1 93 . 2 2 2 2 VAL H H 1 8.325 0.000 . . . . . . B 257 VAL H . 34290 1 94 . 2 2 2 2 VAL HA H 1 3.896 0.000 . . . . . . B 257 VAL HA . 34290 1 95 . 2 2 2 2 VAL HB H 1 2.109 0.000 . . . . . . B 257 VAL HB . 34290 1 96 . 2 2 2 2 VAL HG11 H 1 0.932 0.000 . . . . . . B 257 VAL HG11 . 34290 1 97 . 2 2 2 2 VAL HG12 H 1 0.932 0.000 . . . . . . B 257 VAL HG12 . 34290 1 98 . 2 2 2 2 VAL HG13 H 1 0.932 0.000 . . . . . . B 257 VAL HG13 . 34290 1 99 . 2 2 2 2 VAL HG21 H 1 0.932 0.000 . . . . . . B 257 VAL HG21 . 34290 1 100 . 2 2 2 2 VAL HG22 H 1 0.932 0.000 . . . . . . B 257 VAL HG22 . 34290 1 101 . 2 2 2 2 VAL HG23 H 1 0.932 0.000 . . . . . . B 257 VAL HG23 . 34290 1 102 . 2 2 2 2 VAL CA C 13 64.920 0.000 . . . . . . B 257 VAL CA . 34290 1 103 . 2 2 2 2 VAL CB C 13 31.977 0.000 . . . . . . B 257 VAL CB . 34290 1 104 . 2 2 2 2 VAL CG1 C 13 21.253 0.000 . . . . . . B 257 VAL CG1 . 34290 1 105 . 2 2 2 2 VAL N N 15 121.158 0.000 . . . . . . B 257 VAL N . 34290 1 106 . 2 2 3 3 VAL H H 1 7.840 0.000 . . . . . . B 258 VAL H . 34290 1 107 . 2 2 3 3 VAL HA H 1 3.902 0.000 . . . . . . B 258 VAL HA . 34290 1 108 . 2 2 3 3 VAL HB H 1 1.992 0.000 . . . . . . B 258 VAL HB . 34290 1 109 . 2 2 3 3 VAL HG11 H 1 0.893 0.000 . . . . . . B 258 VAL HG11 . 34290 1 110 . 2 2 3 3 VAL HG12 H 1 0.893 0.000 . . . . . . B 258 VAL HG12 . 34290 1 111 . 2 2 3 3 VAL HG13 H 1 0.893 0.000 . . . . . . B 258 VAL HG13 . 34290 1 112 . 2 2 3 3 VAL HG21 H 1 0.950 0.000 . . . . . . B 258 VAL HG21 . 34290 1 113 . 2 2 3 3 VAL HG22 H 1 0.950 0.000 . . . . . . B 258 VAL HG22 . 34290 1 114 . 2 2 3 3 VAL HG23 H 1 0.950 0.000 . . . . . . B 258 VAL HG23 . 34290 1 115 . 2 2 3 3 VAL CA C 13 64.580 0.000 . . . . . . B 258 VAL CA . 34290 1 116 . 2 2 3 3 VAL CB C 13 32.281 0.000 . . . . . . B 258 VAL CB . 34290 1 117 . 2 2 3 3 VAL CG1 C 13 21.010 0.000 . . . . . . B 258 VAL CG1 . 34290 1 118 . 2 2 3 3 VAL CG2 C 13 21.750 0.000 . . . . . . B 258 VAL CG2 . 34290 1 119 . 2 2 3 3 VAL N N 15 121.662 0.000 . . . . . . B 258 VAL N . 34290 1 120 . 2 2 4 4 GLU H H 1 8.065 0.000 . . . . . . B 259 GLU H . 34290 1 121 . 2 2 4 4 GLU HA H 1 4.182 0.000 . . . . . . B 259 GLU HA . 34290 1 122 . 2 2 4 4 GLU HB2 H 1 2.089 0.000 . . . . . . B 259 GLU HB2 . 34290 1 123 . 2 2 4 4 GLU HB3 H 1 2.089 0.000 . . . . . . B 259 GLU HB3 . 34290 1 124 . 2 2 4 4 GLU HG2 H 1 2.299 0.000 . . . . . . B 259 GLU HG2 . 34290 1 125 . 2 2 4 4 GLU HG3 H 1 2.299 0.000 . . . . . . B 259 GLU HG3 . 34290 1 126 . 2 2 4 4 GLU CA C 13 57.850 0.000 . . . . . . B 259 GLU CA . 34290 1 127 . 2 2 4 4 GLU CB C 13 29.886 0.000 . . . . . . B 259 GLU CB . 34290 1 128 . 2 2 4 4 GLU CG C 13 36.894 0.000 . . . . . . B 259 GLU CG . 34290 1 129 . 2 2 4 4 GLU N N 15 122.088 0.000 . . . . . . B 259 GLU N . 34290 1 130 . 2 2 5 5 PHE H H 1 8.518 0.000 . . . . . . B 260 PHE H . 34290 1 131 . 2 2 5 5 PHE HA H 1 4.361 0.000 . . . . . . B 260 PHE HA . 34290 1 132 . 2 2 5 5 PHE HB2 H 1 3.120 0.000 . . . . . . B 260 PHE HB2 . 34290 1 133 . 2 2 5 5 PHE HB3 H 1 3.059 0.000 . . . . . . B 260 PHE HB3 . 34290 1 134 . 2 2 5 5 PHE CA C 13 60.400 0.000 . . . . . . B 260 PHE CA . 34290 1 135 . 2 2 5 5 PHE CB C 13 38.995 0.000 . . . . . . B 260 PHE CB . 34290 1 136 . 2 2 6 6 GLU H H 1 8.187 0.000 . . . . . . B 261 GLU H . 34290 1 137 . 2 2 6 6 GLU HA H 1 3.837 0.000 . . . . . . B 261 GLU HA . 34290 1 138 . 2 2 6 6 GLU HB2 H 1 2.079 0.000 . . . . . . B 261 GLU HB2 . 34290 1 139 . 2 2 6 6 GLU HB3 H 1 1.962 0.000 . . . . . . B 261 GLU HB3 . 34290 1 140 . 2 2 6 6 GLU HG2 H 1 2.299 0.000 . . . . . . B 261 GLU HG2 . 34290 1 141 . 2 2 6 6 GLU HG3 H 1 2.299 0.000 . . . . . . B 261 GLU HG3 . 34290 1 142 . 2 2 6 6 GLU CA C 13 59.310 0.000 . . . . . . B 261 GLU CA . 34290 1 143 . 2 2 6 6 GLU CB C 13 28.908 0.000 . . . . . . B 261 GLU CB . 34290 1 144 . 2 2 6 6 GLU CG C 13 35.944 0.000 . . . . . . B 261 GLU CG . 34290 1 145 . 2 2 6 6 GLU N N 15 118.089 0.000 . . . . . . B 261 GLU N . 34290 1 146 . 2 2 7 7 GLU H H 1 7.504 0.000 . . . . . . B 262 GLU H . 34290 1 147 . 2 2 7 7 GLU HA H 1 3.980 0.000 . . . . . . B 262 GLU HA . 34290 1 148 . 2 2 7 7 GLU HB2 H 1 2.009 0.000 . . . . . . B 262 GLU HB2 . 34290 1 149 . 2 2 7 7 GLU HB3 H 1 2.009 0.000 . . . . . . B 262 GLU HB3 . 34290 1 150 . 2 2 7 7 GLU HG2 H 1 2.208 0.000 . . . . . . B 262 GLU HG2 . 34290 1 151 . 2 2 7 7 GLU HG3 H 1 2.273 0.000 . . . . . . B 262 GLU HG3 . 34290 1 152 . 2 2 7 7 GLU CA C 13 58.700 0.000 . . . . . . B 262 GLU CA . 34290 1 153 . 2 2 7 7 GLU CB C 13 29.255 0.000 . . . . . . B 262 GLU CB . 34290 1 154 . 2 2 7 7 GLU CG C 13 36.064 0.000 . . . . . . B 262 GLU CG . 34290 1 155 . 2 2 7 7 GLU N N 15 117.119 0.000 . . . . . . B 262 GLU N . 34290 1 156 . 2 2 8 8 LEU H H 1 7.502 0.000 . . . . . . B 263 LEU H . 34290 1 157 . 2 2 8 8 LEU HA H 1 4.070 0.000 . . . . . . B 263 LEU HA . 34290 1 158 . 2 2 8 8 LEU HB2 H 1 1.441 0.000 . . . . . . B 263 LEU HB2 . 34290 1 159 . 2 2 8 8 LEU HB3 H 1 1.653 0.000 . . . . . . B 263 LEU HB3 . 34290 1 160 . 2 2 8 8 LEU HG H 1 0.861 0.000 . . . . . . B 263 LEU HG . 34290 1 161 . 2 2 8 8 LEU HD11 H 1 0.730 0.000 . . . . . . B 263 LEU HD11 . 34290 1 162 . 2 2 8 8 LEU HD12 H 1 0.730 0.000 . . . . . . B 263 LEU HD12 . 34290 1 163 . 2 2 8 8 LEU HD13 H 1 0.730 0.000 . . . . . . B 263 LEU HD13 . 34290 1 164 . 2 2 8 8 LEU HD21 H 1 0.730 0.000 . . . . . . B 263 LEU HD21 . 34290 1 165 . 2 2 8 8 LEU HD22 H 1 0.730 0.000 . . . . . . B 263 LEU HD22 . 34290 1 166 . 2 2 8 8 LEU HD23 H 1 0.730 0.000 . . . . . . B 263 LEU HD23 . 34290 1 167 . 2 2 8 8 LEU CA C 13 57.450 0.000 . . . . . . B 263 LEU CA . 34290 1 168 . 2 2 8 8 LEU CB C 13 40.904 0.000 . . . . . . B 263 LEU CB . 34290 1 169 . 2 2 8 8 LEU CG C 13 26.212 0.000 . . . . . . B 263 LEU CG . 34290 1 170 . 2 2 8 8 LEU CD1 C 13 22.888 0.000 . . . . . . B 263 LEU CD1 . 34290 1 171 . 2 2 8 8 LEU CD2 C 13 22.888 0.000 . . . . . . B 263 LEU CD2 . 34290 1 172 . 2 2 8 8 LEU N N 15 122.862 0.000 . . . . . . B 263 LEU N . 34290 1 173 . 2 2 9 9 ARG H H 1 8.655 0.000 . . . . . . B 264 ARG H . 34290 1 174 . 2 2 9 9 ARG HA H 1 3.801 0.000 . . . . . . B 264 ARG HA . 34290 1 175 . 2 2 9 9 ARG HB2 H 1 1.017 0.000 . . . . . . B 264 ARG HB2 . 34290 1 176 . 2 2 9 9 ARG HB3 H 1 1.416 0.000 . . . . . . B 264 ARG HB3 . 34290 1 177 . 2 2 9 9 ARG HG2 H 1 1.311 0.000 . . . . . . B 264 ARG HG2 . 34290 1 178 . 2 2 9 9 ARG HG3 H 1 1.117 0.000 . . . . . . B 264 ARG HG3 . 34290 1 179 . 2 2 9 9 ARG HD2 H 1 2.997 0.000 . . . . . . B 264 ARG HD2 . 34290 1 180 . 2 2 9 9 ARG HD3 H 1 3.043 0.000 . . . . . . B 264 ARG HD3 . 34290 1 181 . 2 2 9 9 ARG CA C 13 60.120 0.000 . . . . . . B 264 ARG CA . 34290 1 182 . 2 2 9 9 ARG CB C 13 29.278 0.000 . . . . . . B 264 ARG CB . 34290 1 183 . 2 2 9 9 ARG CG C 13 27.139 0.000 . . . . . . B 264 ARG CG . 34290 1 184 . 2 2 9 9 ARG CD C 13 43.003 0.000 . . . . . . B 264 ARG CD . 34290 1 185 . 2 2 9 9 ARG N N 15 118.916 0.000 . . . . . . B 264 ARG N . 34290 1 186 . 2 2 10 10 LYS H H 1 7.244 0.000 . . . . . . B 265 LYS H . 34290 1 187 . 2 2 10 10 LYS HA H 1 3.698 0.000 . . . . . . B 265 LYS HA . 34290 1 188 . 2 2 10 10 LYS HB2 H 1 1.703 0.000 . . . . . . B 265 LYS HB2 . 34290 1 189 . 2 2 10 10 LYS HB3 H 1 1.782 0.000 . . . . . . B 265 LYS HB3 . 34290 1 190 . 2 2 10 10 LYS HG2 H 1 1.566 0.000 . . . . . . B 265 LYS HG2 . 34290 1 191 . 2 2 10 10 LYS HG3 H 1 1.278 0.000 . . . . . . B 265 LYS HG3 . 34290 1 192 . 2 2 10 10 LYS HD2 H 1 1.579 0.000 . . . . . . B 265 LYS HD2 . 34290 1 193 . 2 2 10 10 LYS HD3 H 1 1.579 0.000 . . . . . . B 265 LYS HD3 . 34290 1 194 . 2 2 10 10 LYS HE2 H 1 2.850 0.000 . . . . . . B 265 LYS HE2 . 34290 1 195 . 2 2 10 10 LYS HE3 H 1 2.850 0.000 . . . . . . B 265 LYS HE3 . 34290 1 196 . 2 2 10 10 LYS CA C 13 59.85 0.000 . . . . . . B 265 LYS CA . 34290 1 197 . 2 2 10 10 LYS CB C 13 32.549 0.000 . . . . . . B 265 LYS CB . 34290 1 198 . 2 2 10 10 LYS CG C 13 25.568 0.000 . . . . . . B 265 LYS CG . 34290 1 199 . 2 2 10 10 LYS CD C 13 29.563 0.000 . . . . . . B 265 LYS CD . 34290 1 200 . 2 2 10 10 LYS CE C 13 41.994 0.000 . . . . . . B 265 LYS CE . 34290 1 201 . 2 2 10 10 LYS N N 15 115.206 0.000 . . . . . . B 265 LYS N . 34290 1 202 . 2 2 11 11 GLU H H 1 7.166 0.000 . . . . . . B 266 GLU H . 34290 1 203 . 2 2 11 11 GLU HA H 1 3.889 0.000 . . . . . . B 266 GLU HA . 34290 1 204 . 2 2 11 11 GLU HB2 H 1 2.005 0.000 . . . . . . B 266 GLU HB2 . 34290 1 205 . 2 2 11 11 GLU HB3 H 1 2.005 0.000 . . . . . . B 266 GLU HB3 . 34290 1 206 . 2 2 11 11 GLU HG2 H 1 2.068 0.000 . . . . . . B 266 GLU HG2 . 34290 1 207 . 2 2 11 11 GLU HG3 H 1 2.177 0.000 . . . . . . B 266 GLU HG3 . 34290 1 208 . 2 2 11 11 GLU CA C 13 58.840 0.000 . . . . . . B 266 GLU CA . 34290 1 209 . 2 2 11 11 GLU CB C 13 29.309 0.000 . . . . . . B 266 GLU CB . 34290 1 210 . 2 2 11 11 GLU CG C 13 35.600 0.000 . . . . . . B 266 GLU CG . 34290 1 211 . 2 2 11 11 GLU N N 15 120.366 0.000 . . . . . . B 266 GLU N . 34290 1 212 . 2 2 12 12 LEU H H 1 8.182 0.000 . . . . . . B 267 LEU H . 34290 1 213 . 2 2 12 12 LEU HA H 1 3.138 0.000 . . . . . . B 267 LEU HA . 34290 1 214 . 2 2 12 12 LEU HB2 H 1 1.398 0.000 . . . . . . B 267 LEU HB2 . 34290 1 215 . 2 2 12 12 LEU HB3 H 1 1.762 0.000 . . . . . . B 267 LEU HB3 . 34290 1 216 . 2 2 12 12 LEU HG H 1 0.383 0.000 . . . . . . B 267 LEU HG . 34290 1 217 . 2 2 12 12 LEU HD11 H 1 -0.463 0.000 . . . . . . B 267 LEU HD11 . 34290 1 218 . 2 2 12 12 LEU HD12 H 1 -0.463 0.000 . . . . . . B 267 LEU HD12 . 34290 1 219 . 2 2 12 12 LEU HD13 H 1 -0.463 0.000 . . . . . . B 267 LEU HD13 . 34290 1 220 . 2 2 12 12 LEU HD21 H 1 -0.463 0.000 . . . . . . B 267 LEU HD21 . 34290 1 221 . 2 2 12 12 LEU HD22 H 1 -0.463 0.000 . . . . . . B 267 LEU HD22 . 34290 1 222 . 2 2 12 12 LEU HD23 H 1 -0.463 0.000 . . . . . . B 267 LEU HD23 . 34290 1 223 . 2 2 12 12 LEU CA C 13 57.530 0.000 . . . . . . B 267 LEU CA . 34290 1 224 . 2 2 12 12 LEU CB C 13 39.303 0.000 . . . . . . B 267 LEU CB . 34290 1 225 . 2 2 12 12 LEU CG C 13 25.629 0.000 . . . . . . B 267 LEU CG . 34290 1 226 . 2 2 12 12 LEU CD1 C 13 20.212 0.000 . . . . . . B 267 LEU CD1 . 34290 1 227 . 2 2 12 12 LEU CD2 C 13 20.212 0.000 . . . . . . B 267 LEU CD2 . 34290 1 228 . 2 2 12 12 LEU N N 15 118.665 0.000 . . . . . . B 267 LEU N . 34290 1 229 . 2 2 13 13 VAL H H 1 8.454 0.000 . . . . . . B 268 VAL H . 34290 1 230 . 2 2 13 13 VAL HA H 1 3.324 0.000 . . . . . . B 268 VAL HA . 34290 1 231 . 2 2 13 13 VAL HB H 1 1.967 0.000 . . . . . . B 268 VAL HB . 34290 1 232 . 2 2 13 13 VAL HG11 H 1 0.842 0.000 . . . . . . B 268 VAL HG11 . 34290 1 233 . 2 2 13 13 VAL HG12 H 1 0.842 0.000 . . . . . . B 268 VAL HG12 . 34290 1 234 . 2 2 13 13 VAL HG13 H 1 0.842 0.000 . . . . . . B 268 VAL HG13 . 34290 1 235 . 2 2 13 13 VAL HG21 H 1 0.911 0.000 . . . . . . B 268 VAL HG21 . 34290 1 236 . 2 2 13 13 VAL HG22 H 1 0.911 0.000 . . . . . . B 268 VAL HG22 . 34290 1 237 . 2 2 13 13 VAL HG23 H 1 0.911 0.000 . . . . . . B 268 VAL HG23 . 34290 1 238 . 2 2 13 13 VAL CA C 13 67.440 0.000 . . . . . . B 268 VAL CA . 34290 1 239 . 2 2 13 13 VAL CB C 13 31.486 0.000 . . . . . . B 268 VAL CB . 34290 1 240 . 2 2 13 13 VAL CG1 C 13 23.220 0.000 . . . . . . B 268 VAL CG1 . 34290 1 241 . 2 2 13 13 VAL CG2 C 13 21.130 0.000 . . . . . . B 268 VAL CG2 . 34290 1 242 . 2 2 13 13 VAL N N 15 119.184 0.000 . . . . . . B 268 VAL N . 34290 1 243 . 2 2 14 14 LYS H H 1 7.297 0.000 . . . . . . B 269 LYS H . 34290 1 244 . 2 2 14 14 LYS HA H 1 3.972 0.000 . . . . . . B 269 LYS HA . 34290 1 245 . 2 2 14 14 LYS HB2 H 1 1.842 0.000 . . . . . . B 269 LYS HB2 . 34290 1 246 . 2 2 14 14 LYS HB3 H 1 1.842 0.000 . . . . . . B 269 LYS HB3 . 34290 1 247 . 2 2 14 14 LYS HG2 H 1 1.372 0.000 . . . . . . B 269 LYS HG2 . 34290 1 248 . 2 2 14 14 LYS HG3 H 1 1.494 0.000 . . . . . . B 269 LYS HG3 . 34290 1 249 . 2 2 14 14 LYS HD2 H 1 2.010 0.000 . . . . . . B 269 LYS HD2 . 34290 1 250 . 2 2 14 14 LYS HD3 H 1 1.593 0.000 . . . . . . B 269 LYS HD3 . 34290 1 251 . 2 2 14 14 LYS HE2 H 1 2.839 0.000 . . . . . . B 269 LYS HE2 . 34290 1 252 . 2 2 14 14 LYS HE3 H 1 2.839 0.000 . . . . . . B 269 LYS HE3 . 34290 1 253 . 2 2 14 14 LYS CA C 13 58.890 0.000 . . . . . . B 269 LYS CA . 34290 1 254 . 2 2 14 14 LYS CB C 13 32.319 0.000 . . . . . . B 269 LYS CB . 34290 1 255 . 2 2 14 14 LYS CG C 13 25.032 0.000 . . . . . . B 269 LYS CG . 34290 1 256 . 2 2 14 14 LYS CD C 13 29.374 0.000 . . . . . . B 269 LYS CD . 34290 1 257 . 2 2 14 14 LYS CE C 13 42.002 0.000 . . . . . . B 269 LYS CE . 34290 1 258 . 2 2 14 14 LYS N N 15 119.735 0.000 . . . . . . B 269 LYS N . 34290 1 259 . 2 2 15 15 ARG H H 1 7.291 0.000 . . . . . . B 270 ARG H . 34290 1 260 . 2 2 15 15 ARG HA H 1 4.176 0.000 . . . . . . B 270 ARG HA . 34290 1 261 . 2 2 15 15 ARG HB2 H 1 1.533 0.000 . . . . . . B 270 ARG HB2 . 34290 1 262 . 2 2 15 15 ARG HB3 H 1 1.927 0.000 . . . . . . B 270 ARG HB3 . 34290 1 263 . 2 2 15 15 ARG HG2 H 1 1.717 0.000 . . . . . . B 270 ARG HG2 . 34290 1 264 . 2 2 15 15 ARG HG3 H 1 1.717 0.000 . . . . . . B 270 ARG HG3 . 34290 1 265 . 2 2 15 15 ARG HD2 H 1 3.000 0.000 . . . . . . B 270 ARG HD2 . 34290 1 266 . 2 2 15 15 ARG HD3 H 1 3.208 0.000 . . . . . . B 270 ARG HD3 . 34290 1 267 . 2 2 15 15 ARG CA C 13 54.860 0.000 . . . . . . B 270 ARG CA . 34290 1 268 . 2 2 15 15 ARG CB C 13 30.066 0.000 . . . . . . B 270 ARG CB . 34290 1 269 . 2 2 15 15 ARG CG C 13 27.174 0.000 . . . . . . B 270 ARG CG . 34290 1 270 . 2 2 15 15 ARG CD C 13 42.882 0.000 . . . . . . B 270 ARG CD . 34290 1 271 . 2 2 15 15 ARG N N 15 115.070 0.000 . . . . . . B 270 ARG N . 34290 1 272 . 2 2 16 16 ASP H H 1 6.831 0.000 . . . . . . B 271 ASP H . 34290 1 273 . 2 2 16 16 ASP HA H 1 4.971 0.000 . . . . . . B 271 ASP HA . 34290 1 274 . 2 2 16 16 ASP HB2 H 1 2.672 0.000 . . . . . . B 271 ASP HB2 . 34290 1 275 . 2 2 16 16 ASP HB3 H 1 2.672 0.000 . . . . . . B 271 ASP HB3 . 34290 1 276 . 2 2 16 16 ASP CA C 13 56.100 0.000 . . . . . . B 271 ASP CA . 34290 1 277 . 2 2 16 16 ASP CB C 13 44.914 0.000 . . . . . . B 271 ASP CB . 34290 1 278 . 2 2 16 16 ASP N N 15 121.708 0.000 . . . . . . B 271 ASP N . 34290 1 279 . 2 2 17 17 SER H H 1 8.696 0.000 . . . . . . B 272 SER H . 34290 1 280 . 2 2 17 17 SER HA H 1 4.233 0.000 . . . . . . B 272 SER HA . 34290 1 281 . 2 2 17 17 SER CA C 13 59.930 0.000 . . . . . . B 272 SER CA . 34290 1 282 . 2 2 17 17 SER CB C 13 64.100 0.000 . . . . . . B 272 SER CB . 34290 1 283 . 2 2 17 17 SER N N 15 118.490 0.000 . . . . . . B 272 SER N . 34290 1 284 . 2 2 18 18 GLY H H 1 8.872 0.000 . . . . . . B 273 GLY H . 34290 1 285 . 2 2 18 18 GLY HA2 H 1 3.672 0.000 . . . . . . B 273 GLY HA2 . 34290 1 286 . 2 2 18 18 GLY HA3 H 1 4.050 0.000 . . . . . . B 273 GLY HA3 . 34290 1 287 . 2 2 18 18 GLY CA C 13 45.858 0.000 . . . . . . B 273 GLY CA . 34290 1 288 . 2 2 18 18 GLY N N 15 111.513 0.000 . . . . . . B 273 GLY N . 34290 1 289 . 2 2 19 19 LYS H H 1 7.801 0.000 . . . . . . B 274 LYS H . 34290 1 290 . 2 2 19 19 LYS HA H 1 4.572 0.000 . . . . . . B 274 LYS HA . 34290 1 291 . 2 2 19 19 LYS HB2 H 1 1.483 0.000 . . . . . . B 274 LYS HB2 . 34290 1 292 . 2 2 19 19 LYS HB3 H 1 1.483 0.000 . . . . . . B 274 LYS HB3 . 34290 1 293 . 2 2 19 19 LYS HG2 H 1 0.803 0.000 . . . . . . B 274 LYS HG2 . 34290 1 294 . 2 2 19 19 LYS HG3 H 1 0.803 0.000 . . . . . . B 274 LYS HG3 . 34290 1 295 . 2 2 19 19 LYS HE2 H 1 2.841 0.000 . . . . . . B 274 LYS HE2 . 34290 1 296 . 2 2 19 19 LYS HE3 H 1 2.841 0.000 . . . . . . B 274 LYS HE3 . 34290 1 297 . 2 2 19 19 LYS CA C 13 54.210 0.000 . . . . . . B 274 LYS CA . 34290 1 298 . 2 2 19 19 LYS CB C 13 33.919 0.000 . . . . . . B 274 LYS CB . 34290 1 299 . 2 2 19 19 LYS N N 15 121.215 0.000 . . . . . . B 274 LYS N . 34290 1 300 . 2 2 20 20 PRO HA H 1 4.557 0.000 . . . . . . B 275 PRO HA . 34290 1 301 . 2 2 20 20 PRO HB2 H 1 2.396 0.000 . . . . . . B 275 PRO HB2 . 34290 1 302 . 2 2 20 20 PRO HB3 H 1 1.991 0.000 . . . . . . B 275 PRO HB3 . 34290 1 303 . 2 2 20 20 PRO HG2 H 1 2.100 0.000 . . . . . . B 275 PRO HG2 . 34290 1 304 . 2 2 20 20 PRO HG3 H 1 1.950 0.000 . . . . . . B 275 PRO HG3 . 34290 1 305 . 2 2 20 20 PRO HD2 H 1 3.467 0.000 . . . . . . B 275 PRO HD2 . 34290 1 306 . 2 2 20 20 PRO HD3 H 1 3.897 0.000 . . . . . . B 275 PRO HD3 . 34290 1 307 . 2 2 20 20 PRO CA C 13 61.850 0.000 . . . . . . B 275 PRO CA . 34290 1 308 . 2 2 20 20 PRO CB C 13 32.274 0.000 . . . . . . B 275 PRO CB . 34290 1 309 . 2 2 20 20 PRO CG C 13 27.758 0.000 . . . . . . B 275 PRO CG . 34290 1 310 . 2 2 20 20 PRO CD C 13 50.290 0.000 . . . . . . B 275 PRO CD . 34290 1 311 . 2 2 21 21 VAL H H 1 8.919 0.000 . . . . . . B 276 VAL H . 34290 1 312 . 2 2 21 21 VAL HA H 1 3.542 0.000 . . . . . . B 276 VAL HA . 34290 1 313 . 2 2 21 21 VAL HB H 1 1.977 0.000 . . . . . . B 276 VAL HB . 34290 1 314 . 2 2 21 21 VAL HG11 H 1 0.951 0.000 . . . . . . B 276 VAL HG11 . 34290 1 315 . 2 2 21 21 VAL HG12 H 1 0.951 0.000 . . . . . . B 276 VAL HG12 . 34290 1 316 . 2 2 21 21 VAL HG13 H 1 0.951 0.000 . . . . . . B 276 VAL HG13 . 34290 1 317 . 2 2 21 21 VAL HG21 H 1 0.840 0.000 . . . . . . B 276 VAL HG21 . 34290 1 318 . 2 2 21 21 VAL HG22 H 1 0.840 0.000 . . . . . . B 276 VAL HG22 . 34290 1 319 . 2 2 21 21 VAL HG23 H 1 0.840 0.000 . . . . . . B 276 VAL HG23 . 34290 1 320 . 2 2 21 21 VAL CA C 13 67.550 0.000 . . . . . . B 276 VAL CA . 34290 1 321 . 2 2 21 21 VAL CB C 13 31.532 0.000 . . . . . . B 276 VAL CB . 34290 1 322 . 2 2 21 21 VAL CG1 C 13 22.540 0.000 . . . . . . B 276 VAL CG1 . 34290 1 323 . 2 2 21 21 VAL CG2 C 13 21.350 0.000 . . . . . . B 276 VAL CG2 . 34290 1 324 . 2 2 21 21 VAL N N 15 122.248 0.000 . . . . . . B 276 VAL N . 34290 1 325 . 2 2 22 22 GLU H H 1 9.243 0.000 . . . . . . B 277 GLU H . 34290 1 326 . 2 2 22 22 GLU HA H 1 3.941 0.000 . . . . . . B 277 GLU HA . 34290 1 327 . 2 2 22 22 GLU HB2 H 1 1.958 0.000 . . . . . . B 277 GLU HB2 . 34290 1 328 . 2 2 22 22 GLU HB3 H 1 1.958 0.000 . . . . . . B 277 GLU HB3 . 34290 1 329 . 2 2 22 22 GLU HG2 H 1 2.255 0.000 . . . . . . B 277 GLU HG2 . 34290 1 330 . 2 2 22 22 GLU HG3 H 1 2.255 0.000 . . . . . . B 277 GLU HG3 . 34290 1 331 . 2 2 22 22 GLU CA C 13 60.040 0.000 . . . . . . B 277 GLU CA . 34290 1 332 . 2 2 22 22 GLU CB C 13 28.702 0.000 . . . . . . B 277 GLU CB . 34290 1 333 . 2 2 22 22 GLU CG C 13 36.179 0.000 . . . . . . B 277 GLU CG . 34290 1 334 . 2 2 22 22 GLU N N 15 117.267 0.000 . . . . . . B 277 GLU N . 34290 1 335 . 2 2 23 23 LYS H H 1 6.972 0.000 . . . . . . B 278 LYS H . 34290 1 336 . 2 2 23 23 LYS HA H 1 4.230 0.000 . . . . . . B 278 LYS HA . 34290 1 337 . 2 2 23 23 LYS HB2 H 1 1.875 0.000 . . . . . . B 278 LYS HB2 . 34290 1 338 . 2 2 23 23 LYS HB3 H 1 1.901 0.000 . . . . . . B 278 LYS HB3 . 34290 1 339 . 2 2 23 23 LYS HG2 H 1 1.447 0.000 . . . . . . B 278 LYS HG2 . 34290 1 340 . 2 2 23 23 LYS HG3 H 1 1.434 0.000 . . . . . . B 278 LYS HG3 . 34290 1 341 . 2 2 23 23 LYS HD2 H 1 1.665 0.000 . . . . . . B 278 LYS HD2 . 34290 1 342 . 2 2 23 23 LYS HD3 H 1 1.665 0.000 . . . . . . B 278 LYS HD3 . 34290 1 343 . 2 2 23 23 LYS HE2 H 1 2.885 0.000 . . . . . . B 278 LYS HE2 . 34290 1 344 . 2 2 23 23 LYS HE3 H 1 2.885 0.000 . . . . . . B 278 LYS HE3 . 34290 1 345 . 2 2 23 23 LYS CA C 13 56.980 0.000 . . . . . . B 278 LYS CA . 34290 1 346 . 2 2 23 23 LYS CB C 13 31.942 0.000 . . . . . . B 278 LYS CB . 34290 1 347 . 2 2 23 23 LYS CG C 13 24.306 0.000 . . . . . . B 278 LYS CG . 34290 1 348 . 2 2 23 23 LYS CD C 13 27.955 0.000 . . . . . . B 278 LYS CD . 34290 1 349 . 2 2 23 23 LYS CE C 13 41.872 0.000 . . . . . . B 278 LYS CE . 34290 1 350 . 2 2 23 23 LYS N N 15 119.246 0.000 . . . . . . B 278 LYS N . 34290 1 351 . 2 2 24 24 ILE H H 1 7.945 0.000 . . . . . . B 279 ILE H . 34290 1 352 . 2 2 24 24 ILE HA H 1 3.546 0.000 . . . . . . B 279 ILE HA . 34290 1 353 . 2 2 24 24 ILE HB H 1 1.912 0.000 . . . . . . B 279 ILE HB . 34290 1 354 . 2 2 24 24 ILE HG12 H 1 0.837 0.000 . . . . . . B 279 ILE HG12 . 34290 1 355 . 2 2 24 24 ILE HG13 H 1 1.423 0.000 . . . . . . B 279 ILE HG13 . 34290 1 356 . 2 2 24 24 ILE HG21 H 1 0.761 0.000 . . . . . . B 279 ILE HG21 . 34290 1 357 . 2 2 24 24 ILE HG22 H 1 0.761 0.000 . . . . . . B 279 ILE HG22 . 34290 1 358 . 2 2 24 24 ILE HG23 H 1 0.761 0.000 . . . . . . B 279 ILE HG23 . 34290 1 359 . 2 2 24 24 ILE HD11 H 1 0.833 0.000 . . . . . . B 279 ILE HD11 . 34290 1 360 . 2 2 24 24 ILE HD12 H 1 0.833 0.000 . . . . . . B 279 ILE HD12 . 34290 1 361 . 2 2 24 24 ILE HD13 H 1 0.833 0.000 . . . . . . B 279 ILE HD13 . 34290 1 362 . 2 2 24 24 ILE CA C 13 65.300 0.000 . . . . . . B 279 ILE CA . 34290 1 363 . 2 2 24 24 ILE CB C 13 38.170 0.000 . . . . . . B 279 ILE CB . 34290 1 364 . 2 2 24 24 ILE CG1 C 13 28.491 0.000 . . . . . . B 279 ILE CG1 . 34290 1 365 . 2 2 24 24 ILE CG2 C 13 18.255 0.000 . . . . . . B 279 ILE CG2 . 34290 1 366 . 2 2 24 24 ILE CD1 C 13 14.675 0.000 . . . . . . B 279 ILE CD1 . 34290 1 367 . 2 2 24 24 ILE N N 15 121.958 0.000 . . . . . . B 279 ILE N . 34290 1 368 . 2 2 25 25 LYS H H 1 8.056 0.000 . . . . . . B 280 LYS H . 34290 1 369 . 2 2 25 25 LYS HA H 1 3.578 0.000 . . . . . . B 280 LYS HA . 34290 1 370 . 2 2 25 25 LYS HB2 H 1 1.670 0.000 . . . . . . B 280 LYS HB2 . 34290 1 371 . 2 2 25 25 LYS HB3 H 1 1.746 0.000 . . . . . . B 280 LYS HB3 . 34290 1 372 . 2 2 25 25 LYS HG2 H 1 1.550 0.000 . . . . . . B 280 LYS HG2 . 34290 1 373 . 2 2 25 25 LYS HG3 H 1 1.083 0.000 . . . . . . B 280 LYS HG3 . 34290 1 374 . 2 2 25 25 LYS HD2 H 1 1.627 0.000 . . . . . . B 280 LYS HD2 . 34290 1 375 . 2 2 25 25 LYS HD3 H 1 2.125 0.000 . . . . . . B 280 LYS HD3 . 34290 1 376 . 2 2 25 25 LYS HE2 H 1 2.845 0.000 . . . . . . B 280 LYS HE2 . 34290 1 377 . 2 2 25 25 LYS HE3 H 1 2.845 0.000 . . . . . . B 280 LYS HE3 . 34290 1 378 . 2 2 25 25 LYS CA C 13 60.820 0.000 . . . . . . B 280 LYS CA . 34290 1 379 . 2 2 25 25 LYS CB C 13 32.454 0.000 . . . . . . B 280 LYS CB . 34290 1 380 . 2 2 25 25 LYS CG C 13 26.565 0.000 . . . . . . B 280 LYS CG . 34290 1 381 . 2 2 25 25 LYS CD C 13 29.731 0.000 . . . . . . B 280 LYS CD . 34290 1 382 . 2 2 25 25 LYS CE C 13 42.032 0.000 . . . . . . B 280 LYS CE . 34290 1 383 . 2 2 25 25 LYS N N 15 116.245 0.000 . . . . . . B 280 LYS N . 34290 1 384 . 2 2 26 26 GLU H H 1 7.219 0.000 . . . . . . B 281 GLU H . 34290 1 385 . 2 2 26 26 GLU HA H 1 3.915 0.000 . . . . . . B 281 GLU HA . 34290 1 386 . 2 2 26 26 GLU HB2 H 1 2.086 0.000 . . . . . . B 281 GLU HB2 . 34290 1 387 . 2 2 26 26 GLU HB3 H 1 2.086 0.000 . . . . . . B 281 GLU HB3 . 34290 1 388 . 2 2 26 26 GLU HG2 H 1 2.070 0.000 . . . . . . B 281 GLU HG2 . 34290 1 389 . 2 2 26 26 GLU HG3 H 1 2.283 0.000 . . . . . . B 281 GLU HG3 . 34290 1 390 . 2 2 26 26 GLU CA C 13 59.590 0.000 . . . . . . B 281 GLU CA . 34290 1 391 . 2 2 26 26 GLU CB C 13 29.958 0.000 . . . . . . B 281 GLU CB . 34290 1 392 . 2 2 26 26 GLU CG C 13 36.004 0.000 . . . . . . B 281 GLU CG . 34290 1 393 . 2 2 26 26 GLU N N 15 118.144 0.000 . . . . . . B 281 GLU N . 34290 1 394 . 2 2 27 27 GLU H H 1 8.284 0.000 . . . . . . B 282 GLU H . 34290 1 395 . 2 2 27 27 GLU HA H 1 3.829 0.000 . . . . . . B 282 GLU HA . 34290 1 396 . 2 2 27 27 GLU HB2 H 1 1.960 0.000 . . . . . . B 282 GLU HB2 . 34290 1 397 . 2 2 27 27 GLU HB3 H 1 2.100 0.000 . . . . . . B 282 GLU HB3 . 34290 1 398 . 2 2 27 27 GLU HG2 H 1 2.151 0.000 . . . . . . B 282 GLU HG2 . 34290 1 399 . 2 2 27 27 GLU HG3 H 1 2.465 0.000 . . . . . . B 282 GLU HG3 . 34290 1 400 . 2 2 27 27 GLU CA C 13 59.490 0.000 . . . . . . B 282 GLU CA . 34290 1 401 . 2 2 27 27 GLU CB C 13 29.788 0.000 . . . . . . B 282 GLU CB . 34290 1 402 . 2 2 27 27 GLU CG C 13 36.629 0.000 . . . . . . B 282 GLU CG . 34290 1 403 . 2 2 27 27 GLU N N 15 119.360 0.000 . . . . . . B 282 GLU N . 34290 1 404 . 2 2 28 28 ILE H H 1 8.276 0.000 . . . . . . B 283 ILE H . 34290 1 405 . 2 2 28 28 ILE HA H 1 3.656 0.000 . . . . . . B 283 ILE HA . 34290 1 406 . 2 2 28 28 ILE HB H 1 1.785 0.000 . . . . . . B 283 ILE HB . 34290 1 407 . 2 2 28 28 ILE HG12 H 1 1.763 0.000 . . . . . . B 283 ILE HG12 . 34290 1 408 . 2 2 28 28 ILE HG13 H 1 1.003 0.000 . . . . . . B 283 ILE HG13 . 34290 1 409 . 2 2 28 28 ILE HG21 H 1 0.626 0.000 . . . . . . B 283 ILE HG21 . 34290 1 410 . 2 2 28 28 ILE HG22 H 1 0.626 0.000 . . . . . . B 283 ILE HG22 . 34290 1 411 . 2 2 28 28 ILE HG23 H 1 0.626 0.000 . . . . . . B 283 ILE HG23 . 34290 1 412 . 2 2 28 28 ILE HD11 H 1 0.616 0.000 . . . . . . B 283 ILE HD11 . 34290 1 413 . 2 2 28 28 ILE HD12 H 1 0.616 0.000 . . . . . . B 283 ILE HD12 . 34290 1 414 . 2 2 28 28 ILE HD13 H 1 0.616 0.000 . . . . . . B 283 ILE HD13 . 34290 1 415 . 2 2 28 28 ILE CA C 13 64.750 0.000 . . . . . . B 283 ILE CA . 34290 1 416 . 2 2 28 28 ILE CB C 13 38.651 0.000 . . . . . . B 283 ILE CB . 34290 1 417 . 2 2 28 28 ILE CG1 C 13 28.825 0.000 . . . . . . B 283 ILE CG1 . 34290 1 418 . 2 2 28 28 ILE CG2 C 13 16.946 0.000 . . . . . . B 283 ILE CG2 . 34290 1 419 . 2 2 28 28 ILE CD1 C 13 14.264 0.000 . . . . . . B 283 ILE CD1 . 34290 1 420 . 2 2 28 28 ILE N N 15 117.169 0.000 . . . . . . B 283 ILE N . 34290 1 421 . 2 2 29 29 CYS H H 1 8.339 0.000 . . . . . . B 284 CYS H . 34290 1 422 . 2 2 29 29 CYS HA H 1 4.209 0.000 . . . . . . B 284 CYS HA . 34290 1 423 . 2 2 29 29 CYS HB2 H 1 3.070 0.000 . . . . . . B 284 CYS HB2 . 34290 1 424 . 2 2 29 29 CYS HB3 H 1 3.070 0.000 . . . . . . B 284 CYS HB3 . 34290 1 425 . 2 2 29 29 CYS CA C 13 58.540 0.000 . . . . . . B 284 CYS CA . 34290 1 426 . 2 2 29 29 CYS CB C 13 40.746 0.000 . . . . . . B 284 CYS CB . 34290 1 427 . 2 2 29 29 CYS N N 15 113.790 0.000 . . . . . . B 284 CYS N . 34290 1 428 . 2 2 30 30 THR H H 1 7.569 0.000 . . . . . . B 285 THR H . 34290 1 429 . 2 2 30 30 THR HA H 1 4.443 0.000 . . . . . . B 285 THR HA . 34290 1 430 . 2 2 30 30 THR HG21 H 1 1.296 0.000 . . . . . . B 285 THR HG21 . 34290 1 431 . 2 2 30 30 THR HG22 H 1 1.296 0.000 . . . . . . B 285 THR HG22 . 34290 1 432 . 2 2 30 30 THR HG23 H 1 1.296 0.000 . . . . . . B 285 THR HG23 . 34290 1 433 . 2 2 30 30 THR CA C 13 62.410 0.000 . . . . . . B 285 THR CA . 34290 1 434 . 2 2 30 30 THR CB C 13 69.990 0.000 . . . . . . B 285 THR CB . 34290 1 435 . 2 2 30 30 THR CG2 C 13 21.468 0.000 . . . . . . B 285 THR CG2 . 34290 1 436 . 2 2 30 30 THR N N 15 109.762 0.000 . . . . . . B 285 THR N . 34290 1 437 . 2 2 31 31 LYS H H 1 6.968 0.000 . . . . . . B 286 LYS H . 34290 1 438 . 2 2 31 31 LYS HA H 1 4.661 0.000 . . . . . . B 286 LYS HA . 34290 1 439 . 2 2 31 31 LYS HB2 H 1 1.939 0.000 . . . . . . B 286 LYS HB2 . 34290 1 440 . 2 2 31 31 LYS HB3 H 1 1.721 0.000 . . . . . . B 286 LYS HB3 . 34290 1 441 . 2 2 31 31 LYS HG2 H 1 1.507 0.000 . . . . . . B 286 LYS HG2 . 34290 1 442 . 2 2 31 31 LYS HG3 H 1 1.380 0.000 . . . . . . B 286 LYS HG3 . 34290 1 443 . 2 2 31 31 LYS HD2 H 1 1.614 0.000 . . . . . . B 286 LYS HD2 . 34290 1 444 . 2 2 31 31 LYS HD3 H 1 1.614 0.000 . . . . . . B 286 LYS HD3 . 34290 1 445 . 2 2 31 31 LYS HE2 H 1 2.916 0.000 . . . . . . B 286 LYS HE2 . 34290 1 446 . 2 2 31 31 LYS HE3 H 1 2.916 0.000 . . . . . . B 286 LYS HE3 . 34290 1 447 . 2 2 31 31 LYS CA C 13 55.190 0.000 . . . . . . B 286 LYS CA . 34290 1 448 . 2 2 31 31 LYS CB C 13 31.639 0.000 . . . . . . B 286 LYS CB . 34290 1 449 . 2 2 31 31 LYS CG C 13 24.798 0.000 . . . . . . B 286 LYS CG . 34290 1 450 . 2 2 31 31 LYS CD C 13 29.183 0.000 . . . . . . B 286 LYS CD . 34290 1 451 . 2 2 31 31 LYS CE C 13 41.940 0.000 . . . . . . B 286 LYS CE . 34290 1 452 . 2 2 31 31 LYS N N 15 122.317 0.000 . . . . . . B 286 LYS N . 34290 1 453 . 2 2 32 32 SER H H 1 8.233 0.000 . . . . . . B 287 SER H . 34290 1 454 . 2 2 32 32 SER CA C 13 56.930 0.000 . . . . . . B 287 SER CA . 34290 1 455 . 2 2 32 32 SER CB C 13 62.360 0.000 . . . . . . B 287 SER CB . 34290 1 456 . 2 2 32 32 SER N N 15 113.621 0.000 . . . . . . B 287 SER N . 34290 1 457 . 2 2 37 37 ILE HD11 H 1 0.473 0.000 . . . . . . B 292 ILE HD11 . 34290 1 458 . 2 2 37 37 ILE HD12 H 1 0.473 0.000 . . . . . . B 292 ILE HD12 . 34290 1 459 . 2 2 37 37 ILE HD13 H 1 0.473 0.000 . . . . . . B 292 ILE HD13 . 34290 1 460 . 2 2 37 37 ILE CD1 C 13 10.030 0.000 . . . . . . B 292 ILE CD1 . 34290 1 461 . 2 2 39 39 GLU H H 1 8.324 0.000 . . . . . . B 294 GLU H . 34290 1 462 . 2 2 39 39 GLU HA H 1 3.843 0.000 . . . . . . B 294 GLU HA . 34290 1 463 . 2 2 39 39 GLU HB2 H 1 2.100 0.000 . . . . . . B 294 GLU HB2 . 34290 1 464 . 2 2 39 39 GLU HB3 H 1 2.100 0.000 . . . . . . B 294 GLU HB3 . 34290 1 465 . 2 2 39 39 GLU HG2 H 1 2.290 0.000 . . . . . . B 294 GLU HG2 . 34290 1 466 . 2 2 39 39 GLU HG3 H 1 2.290 0.000 . . . . . . B 294 GLU HG3 . 34290 1 467 . 2 2 39 39 GLU CA C 13 59.392 0.000 . . . . . . B 294 GLU CA . 34290 1 468 . 2 2 39 39 GLU CB C 13 29.660 0.000 . . . . . . B 294 GLU CB . 34290 1 469 . 2 2 39 39 GLU CG C 13 37.058 0.000 . . . . . . B 294 GLU CG . 34290 1 470 . 2 2 40 40 ILE H H 1 8.015 0.000 . . . . . . B 295 ILE H . 34290 1 471 . 2 2 40 40 ILE HA H 1 3.920 0.000 . . . . . . B 295 ILE HA . 34290 1 472 . 2 2 40 40 ILE HB H 1 1.924 0.000 . . . . . . B 295 ILE HB . 34290 1 473 . 2 2 40 40 ILE HG12 H 1 1.100 0.000 . . . . . . B 295 ILE HG12 . 34290 1 474 . 2 2 40 40 ILE HG13 H 1 1.960 0.000 . . . . . . B 295 ILE HG13 . 34290 1 475 . 2 2 40 40 ILE HG21 H 1 0.796 0.000 . . . . . . B 295 ILE HG21 . 34290 1 476 . 2 2 40 40 ILE HG22 H 1 0.796 0.000 . . . . . . B 295 ILE HG22 . 34290 1 477 . 2 2 40 40 ILE HG23 H 1 0.796 0.000 . . . . . . B 295 ILE HG23 . 34290 1 478 . 2 2 40 40 ILE HD11 H 1 0.339 0.000 . . . . . . B 295 ILE HD11 . 34290 1 479 . 2 2 40 40 ILE HD12 H 1 0.339 0.000 . . . . . . B 295 ILE HD12 . 34290 1 480 . 2 2 40 40 ILE HD13 H 1 0.339 0.000 . . . . . . B 295 ILE HD13 . 34290 1 481 . 2 2 40 40 ILE CA C 13 61.120 0.000 . . . . . . B 295 ILE CA . 34290 1 482 . 2 2 40 40 ILE CB C 13 36.999 0.000 . . . . . . B 295 ILE CB . 34290 1 483 . 2 2 40 40 ILE CG1 C 13 27.691 0.000 . . . . . . B 295 ILE CG1 . 34290 1 484 . 2 2 40 40 ILE CG2 C 13 17.915 0.000 . . . . . . B 295 ILE CG2 . 34290 1 485 . 2 2 40 40 ILE CD1 C 13 10.348 0.000 . . . . . . B 295 ILE CD1 . 34290 1 486 . 2 2 40 40 ILE N N 15 115.672 0.000 . . . . . . B 295 ILE N . 34290 1 487 . 2 2 41 41 ILE H H 1 8.520 0.000 . . . . . . B 296 ILE H . 34290 1 488 . 2 2 41 41 ILE HA H 1 4.019 0.000 . . . . . . B 296 ILE HA . 34290 1 489 . 2 2 41 41 ILE HB H 1 2.135 0.000 . . . . . . B 296 ILE HB . 34290 1 490 . 2 2 41 41 ILE HG12 H 1 1.422 0.000 . . . . . . B 296 ILE HG12 . 34290 1 491 . 2 2 41 41 ILE HG13 H 1 1.422 0.000 . . . . . . B 296 ILE HG13 . 34290 1 492 . 2 2 41 41 ILE HG21 H 1 0.764 0.000 . . . . . . B 296 ILE HG21 . 34290 1 493 . 2 2 41 41 ILE HG22 H 1 0.764 0.000 . . . . . . B 296 ILE HG22 . 34290 1 494 . 2 2 41 41 ILE HG23 H 1 0.764 0.000 . . . . . . B 296 ILE HG23 . 34290 1 495 . 2 2 41 41 ILE HD11 H 1 0.811 0.000 . . . . . . B 296 ILE HD11 . 34290 1 496 . 2 2 41 41 ILE HD12 H 1 0.811 0.000 . . . . . . B 296 ILE HD12 . 34290 1 497 . 2 2 41 41 ILE HD13 H 1 0.811 0.000 . . . . . . B 296 ILE HD13 . 34290 1 498 . 2 2 41 41 ILE CA C 13 62.510 0.000 . . . . . . B 296 ILE CA . 34290 1 499 . 2 2 41 41 ILE CB C 13 36.116 0.000 . . . . . . B 296 ILE CB . 34290 1 500 . 2 2 41 41 ILE CG1 C 13 28.553 0.000 . . . . . . B 296 ILE CG1 . 34290 1 501 . 2 2 41 41 ILE CG2 C 13 17.337 0.000 . . . . . . B 296 ILE CG2 . 34290 1 502 . 2 2 41 41 ILE CD1 C 13 11.917 0.000 . . . . . . B 296 ILE CD1 . 34290 1 503 . 2 2 41 41 ILE N N 15 115.961 0.000 . . . . . . B 296 ILE N . 34290 1 504 . 2 2 42 42 CYS H H 1 7.399 0.000 . . . . . . B 297 CYS H . 34290 1 505 . 2 2 42 42 CYS HA H 1 4.615 0.000 . . . . . . B 297 CYS HA . 34290 1 506 . 2 2 42 42 CYS HB2 H 1 3.280 0.000 . . . . . . B 297 CYS HB2 . 34290 1 507 . 2 2 42 42 CYS HB3 H 1 3.643 0.000 . . . . . . B 297 CYS HB3 . 34290 1 508 . 2 2 42 42 CYS CA C 13 56.050 0.000 . . . . . . B 297 CYS CA . 34290 1 509 . 2 2 42 42 CYS CB C 13 38.932 0.000 . . . . . . B 297 CYS CB . 34290 1 510 . 2 2 42 42 CYS N N 15 116.021 0.000 . . . . . . B 297 CYS N . 34290 1 511 . 2 2 43 43 GLU H H 1 7.406 0.000 . . . . . . B 298 GLU H . 34290 1 512 . 2 2 43 43 GLU HA H 1 4.458 0.000 . . . . . . B 298 GLU HA . 34290 1 513 . 2 2 43 43 GLU HB2 H 1 2.147 0.000 . . . . . . B 298 GLU HB2 . 34290 1 514 . 2 2 43 43 GLU HB3 H 1 2.337 0.000 . . . . . . B 298 GLU HB3 . 34290 1 515 . 2 2 43 43 GLU HG2 H 1 2.105 0.000 . . . . . . B 298 GLU HG2 . 34290 1 516 . 2 2 43 43 GLU HG3 H 1 1.989 0.000 . . . . . . B 298 GLU HG3 . 34290 1 517 . 2 2 43 43 GLU CA C 13 55.370 0.000 . . . . . . B 298 GLU CA . 34290 1 518 . 2 2 43 43 GLU CB C 13 29.522 0.000 . . . . . . B 298 GLU CB . 34290 1 519 . 2 2 43 43 GLU CG C 13 35.911 0.000 . . . . . . B 298 GLU CG . 34290 1 520 . 2 2 43 43 GLU N N 15 115.906 0.000 . . . . . . B 298 GLU N . 34290 1 521 . 2 2 44 44 ASN H H 1 6.922 0.000 . . . . . . B 299 ASN H . 34290 1 522 . 2 2 44 44 ASN HA H 1 4.511 0.000 . . . . . . B 299 ASN HA . 34290 1 523 . 2 2 44 44 ASN HB2 H 1 3.007 0.000 . . . . . . B 299 ASN HB2 . 34290 1 524 . 2 2 44 44 ASN HB3 H 1 2.621 0.000 . . . . . . B 299 ASN HB3 . 34290 1 525 . 2 2 44 44 ASN HD21 H 1 6.655 0.000 . . . . . . B 299 ASN HD21 . 34290 1 526 . 2 2 44 44 ASN HD22 H 1 7.386 0.000 . . . . . . B 299 ASN HD22 . 34290 1 527 . 2 2 44 44 ASN CA C 13 54.320 0.000 . . . . . . B 299 ASN CA . 34290 1 528 . 2 2 44 44 ASN CB C 13 37.402 0.000 . . . . . . B 299 ASN CB . 34290 1 529 . 2 2 44 44 ASN N N 15 113.313 0.000 . . . . . . B 299 ASN N . 34290 1 530 . 2 2 44 44 ASN ND2 N 15 111.940 0.000 . . . . . . B 299 ASN ND2 . 34290 1 531 . 2 2 45 45 LYS H H 1 7.964 0.000 . . . . . . B 300 LYS H . 34290 1 532 . 2 2 45 45 LYS HA H 1 4.425 0.000 . . . . . . B 300 LYS HA . 34290 1 533 . 2 2 45 45 LYS HB2 H 1 1.953 0.000 . . . . . . B 300 LYS HB2 . 34290 1 534 . 2 2 45 45 LYS HB3 H 1 1.311 0.000 . . . . . . B 300 LYS HB3 . 34290 1 535 . 2 2 45 45 LYS HG2 H 1 1.282 0.000 . . . . . . B 300 LYS HG2 . 34290 1 536 . 2 2 45 45 LYS HG3 H 1 1.383 0.000 . . . . . . B 300 LYS HG3 . 34290 1 537 . 2 2 45 45 LYS HD2 H 1 1.445 0.000 . . . . . . B 300 LYS HD2 . 34290 1 538 . 2 2 45 45 LYS HD3 H 1 1.445 0.000 . . . . . . B 300 LYS HD3 . 34290 1 539 . 2 2 45 45 LYS HE2 H 1 2.888 0.000 . . . . . . B 300 LYS HE2 . 34290 1 540 . 2 2 45 45 LYS HE3 H 1 2.850 0.000 . . . . . . B 300 LYS HE3 . 34290 1 541 . 2 2 45 45 LYS CA C 13 55.900 0.000 . . . . . . B 300 LYS CA . 34290 1 542 . 2 2 45 45 LYS CB C 13 33.704 0.000 . . . . . . B 300 LYS CB . 34290 1 543 . 2 2 45 45 LYS CG C 13 26.281 0.000 . . . . . . B 300 LYS CG . 34290 1 544 . 2 2 45 45 LYS CD C 13 29.251 0.000 . . . . . . B 300 LYS CD . 34290 1 545 . 2 2 45 45 LYS CE C 13 42.542 0.000 . . . . . . B 300 LYS CE . 34290 1 546 . 2 2 45 45 LYS N N 15 117.609 0.000 . . . . . . B 300 LYS N . 34290 1 547 . 2 2 46 46 THR H H 1 8.384 0.000 . . . . . . B 301 THR H . 34290 1 548 . 2 2 46 46 THR HA H 1 4.407 0.000 . . . . . . B 301 THR HA . 34290 1 549 . 2 2 46 46 THR HB H 1 4.211 0.000 . . . . . . B 301 THR HB . 34290 1 550 . 2 2 46 46 THR HG21 H 1 1.101 0.000 . . . . . . B 301 THR HG21 . 34290 1 551 . 2 2 46 46 THR HG22 H 1 1.101 0.000 . . . . . . B 301 THR HG22 . 34290 1 552 . 2 2 46 46 THR HG23 H 1 1.101 0.000 . . . . . . B 301 THR HG23 . 34290 1 553 . 2 2 46 46 THR CA C 13 59.140 0.000 . . . . . . B 301 THR CA . 34290 1 554 . 2 2 46 46 THR CB C 13 70.150 0.000 . . . . . . B 301 THR CB . 34290 1 555 . 2 2 46 46 THR CG2 C 13 22.062 0.000 . . . . . . B 301 THR CG2 . 34290 1 556 . 2 2 46 46 THR N N 15 108.264 0.000 . . . . . . B 301 THR N . 34290 1 557 . 2 2 47 47 TYR H H 1 9.655 0.000 . . . . . . B 302 TYR H . 34290 1 558 . 2 2 47 47 TYR HA H 1 4.432 0.000 . . . . . . B 302 TYR HA . 34290 1 559 . 2 2 47 47 TYR HB2 H 1 2.671 0.000 . . . . . . B 302 TYR HB2 . 34290 1 560 . 2 2 47 47 TYR HB3 H 1 3.160 0.000 . . . . . . B 302 TYR HB3 . 34290 1 561 . 2 2 47 47 TYR HD2 H 1 6.663 0.000 . . . . . . B 302 TYR HD2 . 34290 1 562 . 2 2 47 47 TYR CA C 13 60.100 0.000 . . . . . . B 302 TYR CA . 34290 1 563 . 2 2 47 47 TYR CB C 13 35.207 0.000 . . . . . . B 302 TYR CB . 34290 1 564 . 2 2 47 47 TYR CD2 C 13 131.480 0.000 . . . . . . B 302 TYR CD2 . 34290 1 565 . 2 2 47 47 TYR N N 15 122.447 0.000 . . . . . . B 302 TYR N . 34290 1 566 . 2 2 48 48 ALA H H 1 8.763 0.000 . . . . . . B 303 ALA H . 34290 1 567 . 2 2 48 48 ALA HA H 1 4.103 0.000 . . . . . . B 303 ALA HA . 34290 1 568 . 2 2 48 48 ALA HB1 H 1 1.394 0.000 . . . . . . B 303 ALA HB1 . 34290 1 569 . 2 2 48 48 ALA HB2 H 1 1.394 0.000 . . . . . . B 303 ALA HB2 . 34290 1 570 . 2 2 48 48 ALA HB3 H 1 1.394 0.000 . . . . . . B 303 ALA HB3 . 34290 1 571 . 2 2 48 48 ALA CA C 13 54.600 0.000 . . . . . . B 303 ALA CA . 34290 1 572 . 2 2 48 48 ALA CB C 13 18.168 0.000 . . . . . . B 303 ALA CB . 34290 1 573 . 2 2 48 48 ALA N N 15 121.196 0.000 . . . . . . B 303 ALA N . 34290 1 574 . 2 2 49 49 ASP H H 1 7.744 0.000 . . . . . . B 304 ASP H . 34290 1 575 . 2 2 49 49 ASP HA H 1 4.268 0.000 . . . . . . B 304 ASP HA . 34290 1 576 . 2 2 49 49 ASP HB2 H 1 2.558 0.000 . . . . . . B 304 ASP HB2 . 34290 1 577 . 2 2 49 49 ASP HB3 H 1 3.117 0.000 . . . . . . B 304 ASP HB3 . 34290 1 578 . 2 2 49 49 ASP CA C 13 57.100 0.000 . . . . . . B 304 ASP CA . 34290 1 579 . 2 2 49 49 ASP CB C 13 41.799 0.000 . . . . . . B 304 ASP CB . 34290 1 580 . 2 2 49 49 ASP N N 15 117.137 0.000 . . . . . . B 304 ASP N . 34290 1 581 . 2 2 50 50 VAL H H 1 7.377 0.000 . . . . . . B 305 VAL H . 34290 1 582 . 2 2 50 50 VAL HA H 1 4.312 0.000 . . . . . . B 305 VAL HA . 34290 1 583 . 2 2 50 50 VAL HB H 1 2.353 0.000 . . . . . . B 305 VAL HB . 34290 1 584 . 2 2 50 50 VAL HG11 H 1 0.782 0.000 . . . . . . B 305 VAL HG11 . 34290 1 585 . 2 2 50 50 VAL HG12 H 1 0.782 0.000 . . . . . . B 305 VAL HG12 . 34290 1 586 . 2 2 50 50 VAL HG13 H 1 0.782 0.000 . . . . . . B 305 VAL HG13 . 34290 1 587 . 2 2 50 50 VAL HG21 H 1 0.991 0.000 . . . . . . B 305 VAL HG21 . 34290 1 588 . 2 2 50 50 VAL HG22 H 1 0.991 0.000 . . . . . . B 305 VAL HG22 . 34290 1 589 . 2 2 50 50 VAL HG23 H 1 0.991 0.000 . . . . . . B 305 VAL HG23 . 34290 1 590 . 2 2 50 50 VAL CA C 13 60.710 0.000 . . . . . . B 305 VAL CA . 34290 1 591 . 2 2 50 50 VAL CB C 13 31.550 0.000 . . . . . . B 305 VAL CB . 34290 1 592 . 2 2 50 50 VAL CG1 C 13 20.250 0.000 . . . . . . B 305 VAL CG1 . 34290 1 593 . 2 2 50 50 VAL CG2 C 13 21.710 0.000 . . . . . . B 305 VAL CG2 . 34290 1 594 . 2 2 50 50 VAL N N 15 111.534 0.000 . . . . . . B 305 VAL N . 34290 1 595 . 2 2 51 51 ASN H H 1 7.931 0.000 . . . . . . B 306 ASN H . 34290 1 596 . 2 2 51 51 ASN HA H 1 4.280 0.000 . . . . . . B 306 ASN HA . 34290 1 597 . 2 2 51 51 ASN HB2 H 1 3.145 0.000 . . . . . . B 306 ASN HB2 . 34290 1 598 . 2 2 51 51 ASN HB3 H 1 2.660 0.000 . . . . . . B 306 ASN HB3 . 34290 1 599 . 2 2 51 51 ASN HD21 H 1 6.695 0.000 . . . . . . B 306 ASN HD21 . 34290 1 600 . 2 2 51 51 ASN HD22 H 1 7.404 0.000 . . . . . . B 306 ASN HD22 . 34290 1 601 . 2 2 51 51 ASN CA C 13 54.070 0.000 . . . . . . B 306 ASN CA . 34290 1 602 . 2 2 51 51 ASN CB C 13 36.977 0.000 . . . . . . B 306 ASN CB . 34290 1 603 . 2 2 51 51 ASN N N 15 117.507 0.000 . . . . . . B 306 ASN N . 34290 1 604 . 2 2 51 51 ASN ND2 N 15 111.711 0.000 . . . . . . B 306 ASN ND2 . 34290 1 605 . 2 2 52 52 ILE H H 1 7.656 0.000 . . . . . . B 307 ILE H . 34290 1 606 . 2 2 52 52 ILE HA H 1 4.572 0.000 . . . . . . B 307 ILE HA . 34290 1 607 . 2 2 52 52 ILE HB H 1 1.433 0.000 . . . . . . B 307 ILE HB . 34290 1 608 . 2 2 52 52 ILE HG12 H 1 1.495 0.000 . . . . . . B 307 ILE HG12 . 34290 1 609 . 2 2 52 52 ILE HG13 H 1 1.495 0.000 . . . . . . B 307 ILE HG13 . 34290 1 610 . 2 2 52 52 ILE HG21 H 1 0.638 0.000 . . . . . . B 307 ILE HG21 . 34290 1 611 . 2 2 52 52 ILE HG22 H 1 0.638 0.000 . . . . . . B 307 ILE HG22 . 34290 1 612 . 2 2 52 52 ILE HG23 H 1 0.638 0.000 . . . . . . B 307 ILE HG23 . 34290 1 613 . 2 2 52 52 ILE HD11 H 1 0.501 0.000 . . . . . . B 307 ILE HD11 . 34290 1 614 . 2 2 52 52 ILE HD12 H 1 0.501 0.000 . . . . . . B 307 ILE HD12 . 34290 1 615 . 2 2 52 52 ILE HD13 H 1 0.501 0.000 . . . . . . B 307 ILE HD13 . 34290 1 616 . 2 2 52 52 ILE CA C 13 59.500 0.000 . . . . . . B 307 ILE CA . 34290 1 617 . 2 2 52 52 ILE CB C 13 42.438 0.000 . . . . . . B 307 ILE CB . 34290 1 618 . 2 2 52 52 ILE CG1 C 13 29.110 0.000 . . . . . . B 307 ILE CG1 . 34290 1 619 . 2 2 52 52 ILE CG2 C 13 15.844 0.000 . . . . . . B 307 ILE CG2 . 34290 1 620 . 2 2 52 52 ILE CD1 C 13 13.900 0.000 . . . . . . B 307 ILE CD1 . 34290 1 621 . 2 2 52 52 ILE N N 15 119.183 0.000 . . . . . . B 307 ILE N . 34290 1 622 . 2 2 53 53 ASP H H 1 7.726 0.000 . . . . . . B 308 ASP H . 34290 1 623 . 2 2 53 53 ASP HA H 1 4.428 0.000 . . . . . . B 308 ASP HA . 34290 1 624 . 2 2 53 53 ASP HB2 H 1 2.543 0.000 . . . . . . B 308 ASP HB2 . 34290 1 625 . 2 2 53 53 ASP HB3 H 1 3.276 0.000 . . . . . . B 308 ASP HB3 . 34290 1 626 . 2 2 53 53 ASP CA C 13 54.230 0.000 . . . . . . B 308 ASP CA . 34290 1 627 . 2 2 53 53 ASP CB C 13 39.997 0.000 . . . . . . B 308 ASP CB . 34290 1 628 . 2 2 53 53 ASP N N 15 123.600 0.000 . . . . . . B 308 ASP N . 34290 1 629 . 2 2 54 54 ARG H H 1 9.354 0.000 . . . . . . B 309 ARG H . 34290 1 630 . 2 2 54 54 ARG HA H 1 4.407 0.000 . . . . . . B 309 ARG HA . 34290 1 631 . 2 2 54 54 ARG HB2 H 1 1.874 0.000 . . . . . . B 309 ARG HB2 . 34290 1 632 . 2 2 54 54 ARG HB3 H 1 1.874 0.000 . . . . . . B 309 ARG HB3 . 34290 1 633 . 2 2 54 54 ARG HG2 H 1 1.917 0.000 . . . . . . B 309 ARG HG2 . 34290 1 634 . 2 2 54 54 ARG HG3 H 1 2.050 0.000 . . . . . . B 309 ARG HG3 . 34290 1 635 . 2 2 54 54 ARG HD2 H 1 3.511 0.000 . . . . . . B 309 ARG HD2 . 34290 1 636 . 2 2 54 54 ARG HD3 H 1 3.430 0.000 . . . . . . B 309 ARG HD3 . 34290 1 637 . 2 2 54 54 ARG CA C 13 57.640 0.000 . . . . . . B 309 ARG CA . 34290 1 638 . 2 2 54 54 ARG CB C 13 31.157 0.000 . . . . . . B 309 ARG CB . 34290 1 639 . 2 2 54 54 ARG CG C 13 25.520 0.000 . . . . . . B 309 ARG CG . 34290 1 640 . 2 2 54 54 ARG CD C 13 44.467 0.000 . . . . . . B 309 ARG CD . 34290 1 641 . 2 2 54 54 ARG N N 15 120.855 0.000 . . . . . . B 309 ARG N . 34290 1 642 . 2 2 55 55 SER H H 1 9.581 0.000 . . . . . . B 310 SER H . 34290 1 643 . 2 2 55 55 SER HA H 1 4.761 0.000 . . . . . . B 310 SER HA . 34290 1 644 . 2 2 55 55 SER HB2 H 1 3.774 0.000 . . . . . . B 310 SER HB2 . 34290 1 645 . 2 2 55 55 SER HB3 H 1 3.774 0.000 . . . . . . B 310 SER HB3 . 34290 1 646 . 2 2 55 55 SER CA C 13 59.920 0.000 . . . . . . B 310 SER CA . 34290 1 647 . 2 2 55 55 SER CB C 13 62.515 0.000 . . . . . . B 310 SER CB . 34290 1 648 . 2 2 55 55 SER N N 15 113.273 0.000 . . . . . . B 310 SER N . 34290 1 649 . 2 2 56 56 ARG H H 1 7.832 0.000 . . . . . . B 311 ARG H . 34290 1 650 . 2 2 56 56 ARG HA H 1 4.169 0.000 . . . . . . B 311 ARG HA . 34290 1 651 . 2 2 56 56 ARG HB2 H 1 2.104 0.000 . . . . . . B 311 ARG HB2 . 34290 1 652 . 2 2 56 56 ARG HB3 H 1 1.581 0.000 . . . . . . B 311 ARG HB3 . 34290 1 653 . 2 2 56 56 ARG HG2 H 1 1.425 0.000 . . . . . . B 311 ARG HG2 . 34290 1 654 . 2 2 56 56 ARG HG3 H 1 2.112 0.000 . . . . . . B 311 ARG HG3 . 34290 1 655 . 2 2 56 56 ARG HD2 H 1 3.168 0.000 . . . . . . B 311 ARG HD2 . 34290 1 656 . 2 2 56 56 ARG HD3 H 1 3.339 0.000 . . . . . . B 311 ARG HD3 . 34290 1 657 . 2 2 56 56 ARG CA C 13 60.480 0.000 . . . . . . B 311 ARG CA . 34290 1 658 . 2 2 56 56 ARG CB C 13 29.354 0.000 . . . . . . B 311 ARG CB . 34290 1 659 . 2 2 56 56 ARG CG C 13 30.180 0.000 . . . . . . B 311 ARG CG . 34290 1 660 . 2 2 56 56 ARG CD C 13 43.356 0.000 . . . . . . B 311 ARG CD . 34290 1 661 . 2 2 56 56 ARG N N 15 129.444 0.000 . . . . . . B 311 ARG N . 34290 1 662 . 2 2 57 57 GLY H H 1 7.907 0.000 . . . . . . B 312 GLY H . 34290 1 663 . 2 2 57 57 GLY HA2 H 1 3.281 0.000 . . . . . . B 312 GLY HA2 . 34290 1 664 . 2 2 57 57 GLY HA3 H 1 2.663 0.000 . . . . . . B 312 GLY HA3 . 34290 1 665 . 2 2 57 57 GLY CA C 13 48.560 0.000 . . . . . . B 312 GLY CA . 34290 1 666 . 2 2 57 57 GLY N N 15 109.312 0.000 . . . . . . B 312 GLY N . 34290 1 667 . 2 2 58 58 ASP H H 1 8.361 0.000 . . . . . . B 313 ASP H . 34290 1 668 . 2 2 58 58 ASP HA H 1 4.511 0.000 . . . . . . B 313 ASP HA . 34290 1 669 . 2 2 58 58 ASP HB2 H 1 3.049 0.000 . . . . . . B 313 ASP HB2 . 34290 1 670 . 2 2 58 58 ASP HB3 H 1 2.476 0.000 . . . . . . B 313 ASP HB3 . 34290 1 671 . 2 2 58 58 ASP CA C 13 57.300 0.000 . . . . . . B 313 ASP CA . 34290 1 672 . 2 2 58 58 ASP CB C 13 40.564 0.000 . . . . . . B 313 ASP CB . 34290 1 673 . 2 2 58 58 ASP N N 15 119.517 0.000 . . . . . . B 313 ASP N . 34290 1 674 . 2 2 59 59 TRP H H 1 7.903 0.000 . . . . . . B 314 TRP H . 34290 1 675 . 2 2 59 59 TRP HA H 1 3.884 0.000 . . . . . . B 314 TRP HA . 34290 1 676 . 2 2 59 59 TRP HB2 H 1 3.623 0.000 . . . . . . B 314 TRP HB2 . 34290 1 677 . 2 2 59 59 TRP HB3 H 1 3.297 0.000 . . . . . . B 314 TRP HB3 . 34290 1 678 . 2 2 59 59 TRP HD1 H 1 6.012 0.000 . . . . . . B 314 TRP HD1 . 34290 1 679 . 2 2 59 59 TRP HE1 H 1 9.565 0.000 . . . . . . B 314 TRP HE1 . 34290 1 680 . 2 2 59 59 TRP HE3 H 1 6.340 0.000 . . . . . . B 314 TRP HE3 . 34290 1 681 . 2 2 59 59 TRP HZ2 H 1 6.861 0.000 . . . . . . B 314 TRP HZ2 . 34290 1 682 . 2 2 59 59 TRP HZ3 H 1 6.388 0.000 . . . . . . B 314 TRP HZ3 . 34290 1 683 . 2 2 59 59 TRP HH2 H 1 6.348 0.000 . . . . . . B 314 TRP HH2 . 34290 1 684 . 2 2 59 59 TRP CA C 13 60.230 0.000 . . . . . . B 314 TRP CA . 34290 1 685 . 2 2 59 59 TRP CB C 13 30.301 0.000 . . . . . . B 314 TRP CB . 34290 1 686 . 2 2 59 59 TRP CD1 C 13 125.314 0.000 . . . . . . B 314 TRP CD1 . 34290 1 687 . 2 2 59 59 TRP CE3 C 13 118.131 0.000 . . . . . . B 314 TRP CE3 . 34290 1 688 . 2 2 59 59 TRP CZ2 C 13 113.494 0.000 . . . . . . B 314 TRP CZ2 . 34290 1 689 . 2 2 59 59 TRP CZ3 C 13 120.763 0.000 . . . . . . B 314 TRP CZ3 . 34290 1 690 . 2 2 59 59 TRP CH2 C 13 123.048 0.000 . . . . . . B 314 TRP CH2 . 34290 1 691 . 2 2 59 59 TRP N N 15 118.355 0.000 . . . . . . B 314 TRP N . 34290 1 692 . 2 2 59 59 TRP NE1 N 15 128.887 0.000 . . . . . . B 314 TRP NE1 . 34290 1 693 . 2 2 60 60 HIS H H 1 8.320 0.000 . . . . . . B 315 HIS H . 34290 1 694 . 2 2 60 60 HIS HA H 1 3.923 0.000 . . . . . . B 315 HIS HA . 34290 1 695 . 2 2 60 60 HIS HB2 H 1 2.983 0.000 . . . . . . B 315 HIS HB2 . 34290 1 696 . 2 2 60 60 HIS HB3 H 1 2.897 0.000 . . . . . . B 315 HIS HB3 . 34290 1 697 . 2 2 60 60 HIS HD2 H 1 7.297 0.000 . . . . . . B 315 HIS HD2 . 34290 1 698 . 2 2 60 60 HIS HE1 H 1 7.857 0.000 . . . . . . B 315 HIS HE1 . 34290 1 699 . 2 2 60 60 HIS CA C 13 60.640 0.000 . . . . . . B 315 HIS CA . 34290 1 700 . 2 2 60 60 HIS CB C 13 31.510 0.000 . . . . . . B 315 HIS CB . 34290 1 701 . 2 2 60 60 HIS CD2 C 13 118.763 0.000 . . . . . . B 315 HIS CD2 . 34290 1 702 . 2 2 60 60 HIS CE1 C 13 138.200 0.000 . . . . . . B 315 HIS CE1 . 34290 1 703 . 2 2 60 60 HIS N N 15 113.668 0.000 . . . . . . B 315 HIS N . 34290 1 704 . 2 2 61 61 VAL H H 1 8.709 0.000 . . . . . . B 316 VAL H . 34290 1 705 . 2 2 61 61 VAL HA H 1 3.552 0.000 . . . . . . B 316 VAL HA . 34290 1 706 . 2 2 61 61 VAL HB H 1 2.276 0.000 . . . . . . B 316 VAL HB . 34290 1 707 . 2 2 61 61 VAL HG11 H 1 1.096 0.000 . . . . . . B 316 VAL HG11 . 34290 1 708 . 2 2 61 61 VAL HG12 H 1 1.096 0.000 . . . . . . B 316 VAL HG12 . 34290 1 709 . 2 2 61 61 VAL HG13 H 1 1.096 0.000 . . . . . . B 316 VAL HG13 . 34290 1 710 . 2 2 61 61 VAL HG21 H 1 0.816 0.000 . . . . . . B 316 VAL HG21 . 34290 1 711 . 2 2 61 61 VAL HG22 H 1 0.816 0.000 . . . . . . B 316 VAL HG22 . 34290 1 712 . 2 2 61 61 VAL HG23 H 1 0.816 0.000 . . . . . . B 316 VAL HG23 . 34290 1 713 . 2 2 61 61 VAL CA C 13 67.390 0.000 . . . . . . B 316 VAL CA . 34290 1 714 . 2 2 61 61 VAL CB C 13 31.390 0.000 . . . . . . B 316 VAL CB . 34290 1 715 . 2 2 61 61 VAL CG1 C 13 22.270 0.000 . . . . . . B 316 VAL CG1 . 34290 1 716 . 2 2 61 61 VAL CG2 C 13 23.540 0.000 . . . . . . B 316 VAL CG2 . 34290 1 717 . 2 2 61 61 VAL N N 15 120.781 0.000 . . . . . . B 316 VAL N . 34290 1 718 . 2 2 62 62 ILE H H 1 8.782 0.000 . . . . . . B 317 ILE H . 34290 1 719 . 2 2 62 62 ILE HA H 1 3.384 0.000 . . . . . . B 317 ILE HA . 34290 1 720 . 2 2 62 62 ILE HB H 1 1.686 0.000 . . . . . . B 317 ILE HB . 34290 1 721 . 2 2 62 62 ILE HG12 H 1 2.159 0.000 . . . . . . B 317 ILE HG12 . 34290 1 722 . 2 2 62 62 ILE HG13 H 1 0.776 0.000 . . . . . . B 317 ILE HG13 . 34290 1 723 . 2 2 62 62 ILE HG21 H 1 0.680 0.000 . . . . . . B 317 ILE HG21 . 34290 1 724 . 2 2 62 62 ILE HG22 H 1 0.680 0.000 . . . . . . B 317 ILE HG22 . 34290 1 725 . 2 2 62 62 ILE HG23 H 1 0.680 0.000 . . . . . . B 317 ILE HG23 . 34290 1 726 . 2 2 62 62 ILE HD11 H 1 0.788 0.000 . . . . . . B 317 ILE HD11 . 34290 1 727 . 2 2 62 62 ILE HD12 H 1 0.788 0.000 . . . . . . B 317 ILE HD12 . 34290 1 728 . 2 2 62 62 ILE HD13 H 1 0.788 0.000 . . . . . . B 317 ILE HD13 . 34290 1 729 . 2 2 62 62 ILE CA C 13 67.420 0.000 . . . . . . B 317 ILE CA . 34290 1 730 . 2 2 62 62 ILE CB C 13 37.248 0.000 . . . . . . B 317 ILE CB . 34290 1 731 . 2 2 62 62 ILE CG1 C 13 31.319 0.000 . . . . . . B 317 ILE CG1 . 34290 1 732 . 2 2 62 62 ILE CG2 C 13 17.656 0.000 . . . . . . B 317 ILE CG2 . 34290 1 733 . 2 2 62 62 ILE CD1 C 13 14.197 0.000 . . . . . . B 317 ILE CD1 . 34290 1 734 . 2 2 62 62 ILE N N 15 119.558 0.000 . . . . . . B 317 ILE N . 34290 1 735 . 2 2 63 63 LEU H H 1 8.116 0.000 . . . . . . B 318 LEU H . 34290 1 736 . 2 2 63 63 LEU HA H 1 3.413 0.000 . . . . . . B 318 LEU HA . 34290 1 737 . 2 2 63 63 LEU HB2 H 1 1.407 0.000 . . . . . . B 318 LEU HB2 . 34290 1 738 . 2 2 63 63 LEU HB3 H 1 0.883 0.000 . . . . . . B 318 LEU HB3 . 34290 1 739 . 2 2 63 63 LEU HG H 1 0.718 0.000 . . . . . . B 318 LEU HG . 34290 1 740 . 2 2 63 63 LEU HD11 H 1 -0.196 0.000 . . . . . . B 318 LEU HD11 . 34290 1 741 . 2 2 63 63 LEU HD12 H 1 -0.196 0.000 . . . . . . B 318 LEU HD12 . 34290 1 742 . 2 2 63 63 LEU HD13 H 1 -0.196 0.000 . . . . . . B 318 LEU HD13 . 34290 1 743 . 2 2 63 63 LEU HD21 H 1 0.083 0.000 . . . . . . B 318 LEU HD21 . 34290 1 744 . 2 2 63 63 LEU HD22 H 1 0.083 0.000 . . . . . . B 318 LEU HD22 . 34290 1 745 . 2 2 63 63 LEU HD23 H 1 0.083 0.000 . . . . . . B 318 LEU HD23 . 34290 1 746 . 2 2 63 63 LEU CA C 13 58.490 0.000 . . . . . . B 318 LEU CA . 34290 1 747 . 2 2 63 63 LEU CB C 13 42.004 0.000 . . . . . . B 318 LEU CB . 34290 1 748 . 2 2 63 63 LEU CG C 13 26.852 0.000 . . . . . . B 318 LEU CG . 34290 1 749 . 2 2 63 63 LEU CD1 C 13 23.970 0.000 . . . . . . B 318 LEU CD1 . 34290 1 750 . 2 2 63 63 LEU CD2 C 13 23.720 0.000 . . . . . . B 318 LEU CD2 . 34290 1 751 . 2 2 63 63 LEU N N 15 118.910 0.000 . . . . . . B 318 LEU N . 34290 1 752 . 2 2 64 64 TYR H H 1 7.408 0.000 . . . . . . B 319 TYR H . 34290 1 753 . 2 2 64 64 TYR HA H 1 3.826 0.000 . . . . . . B 319 TYR HA . 34290 1 754 . 2 2 64 64 TYR HB2 H 1 3.147 0.000 . . . . . . B 319 TYR HB2 . 34290 1 755 . 2 2 64 64 TYR HB3 H 1 3.147 0.000 . . . . . . B 319 TYR HB3 . 34290 1 756 . 2 2 64 64 TYR HD1 H 1 6.863 0.000 . . . . . . B 319 TYR HD1 . 34290 1 757 . 2 2 64 64 TYR HD2 H 1 6.863 0.000 . . . . . . B 319 TYR HD2 . 34290 1 758 . 2 2 64 64 TYR HE1 H 1 6.447 0.000 . . . . . . B 319 TYR HE1 . 34290 1 759 . 2 2 64 64 TYR HE2 H 1 6.447 0.000 . . . . . . B 319 TYR HE2 . 34290 1 760 . 2 2 64 64 TYR CA C 13 62.980 0.000 . . . . . . B 319 TYR CA . 34290 1 761 . 2 2 64 64 TYR CB C 13 38.967 0.000 . . . . . . B 319 TYR CB . 34290 1 762 . 2 2 64 64 TYR CD2 C 13 132.973 0.000 . . . . . . B 319 TYR CD2 . 34290 1 763 . 2 2 64 64 TYR CE2 C 13 117.911 0.000 . . . . . . B 319 TYR CE2 . 34290 1 764 . 2 2 64 64 TYR N N 15 117.312 0.000 . . . . . . B 319 TYR N . 34290 1 765 . 2 2 65 65 LEU H H 1 8.685 0.000 . . . . . . B 320 LEU H . 34290 1 766 . 2 2 65 65 LEU HA H 1 3.814 0.000 . . . . . . B 320 LEU HA . 34290 1 767 . 2 2 65 65 LEU HB2 H 1 2.026 0.000 . . . . . . B 320 LEU HB2 . 34290 1 768 . 2 2 65 65 LEU HB3 H 1 1.527 0.000 . . . . . . B 320 LEU HB3 . 34290 1 769 . 2 2 65 65 LEU HG H 1 0.800 0.000 . . . . . . B 320 LEU HG . 34290 1 770 . 2 2 65 65 LEU HD11 H 1 0.743 0.000 . . . . . . B 320 LEU HD11 . 34290 1 771 . 2 2 65 65 LEU HD12 H 1 0.743 0.000 . . . . . . B 320 LEU HD12 . 34290 1 772 . 2 2 65 65 LEU HD13 H 1 0.743 0.000 . . . . . . B 320 LEU HD13 . 34290 1 773 . 2 2 65 65 LEU HD21 H 1 0.745 0.000 . . . . . . B 320 LEU HD21 . 34290 1 774 . 2 2 65 65 LEU HD22 H 1 0.745 0.000 . . . . . . B 320 LEU HD22 . 34290 1 775 . 2 2 65 65 LEU HD23 H 1 0.745 0.000 . . . . . . B 320 LEU HD23 . 34290 1 776 . 2 2 65 65 LEU CA C 13 58.590 0.000 . . . . . . B 320 LEU CA . 34290 1 777 . 2 2 65 65 LEU CB C 13 40.533 0.000 . . . . . . B 320 LEU CB . 34290 1 778 . 2 2 65 65 LEU CG C 13 27.842 0.000 . . . . . . B 320 LEU CG . 34290 1 779 . 2 2 65 65 LEU CD1 C 13 22.140 0.000 . . . . . . B 320 LEU CD1 . 34290 1 780 . 2 2 65 65 LEU CD2 C 13 26.550 0.000 . . . . . . B 320 LEU CD2 . 34290 1 781 . 2 2 65 65 LEU N N 15 120.770 0.000 . . . . . . B 320 LEU N . 34290 1 782 . 2 2 66 66 MET H H 1 8.842 0.000 . . . . . . B 321 MET H . 34290 1 783 . 2 2 66 66 MET HA H 1 3.912 0.000 . . . . . . B 321 MET HA . 34290 1 784 . 2 2 66 66 MET HB2 H 1 1.993 0.000 . . . . . . B 321 MET HB2 . 34290 1 785 . 2 2 66 66 MET HB3 H 1 1.866 0.000 . . . . . . B 321 MET HB3 . 34290 1 786 . 2 2 66 66 MET HG2 H 1 3.045 0.000 . . . . . . B 321 MET HG2 . 34290 1 787 . 2 2 66 66 MET HG3 H 1 2.223 0.000 . . . . . . B 321 MET HG3 . 34290 1 788 . 2 2 66 66 MET CA C 13 60.100 0.000 . . . . . . B 321 MET CA . 34290 1 789 . 2 2 66 66 MET CB C 13 34.196 0.000 . . . . . . B 321 MET CB . 34290 1 790 . 2 2 66 66 MET CG C 13 34.610 0.000 . . . . . . B 321 MET CG . 34290 1 791 . 2 2 66 66 MET N N 15 118.672 0.000 . . . . . . B 321 MET N . 34290 1 792 . 2 2 67 67 LYS H H 1 7.997 0.000 . . . . . . B 322 LYS H . 34290 1 793 . 2 2 67 67 LYS HA H 1 3.732 0.000 . . . . . . B 322 LYS HA . 34290 1 794 . 2 2 67 67 LYS HB2 H 1 1.475 0.000 . . . . . . B 322 LYS HB2 . 34290 1 795 . 2 2 67 67 LYS HB3 H 1 1.584 0.000 . . . . . . B 322 LYS HB3 . 34290 1 796 . 2 2 67 67 LYS HG2 H 1 0.873 0.000 . . . . . . B 322 LYS HG2 . 34290 1 797 . 2 2 67 67 LYS HG3 H 1 1.404 0.000 . . . . . . B 322 LYS HG3 . 34290 1 798 . 2 2 67 67 LYS HD2 H 1 1.190 0.000 . . . . . . B 322 LYS HD2 . 34290 1 799 . 2 2 67 67 LYS HD3 H 1 1.302 0.000 . . . . . . B 322 LYS HD3 . 34290 1 800 . 2 2 67 67 LYS HE2 H 1 2.262 0.000 . . . . . . B 322 LYS HE2 . 34290 1 801 . 2 2 67 67 LYS HE3 H 1 2.337 0.000 . . . . . . B 322 LYS HE3 . 34290 1 802 . 2 2 67 67 LYS CA C 13 59.140 0.000 . . . . . . B 322 LYS CA . 34290 1 803 . 2 2 67 67 LYS CB C 13 32.337 0.000 . . . . . . B 322 LYS CB . 34290 1 804 . 2 2 67 67 LYS CG C 13 26.624 0.000 . . . . . . B 322 LYS CG . 34290 1 805 . 2 2 67 67 LYS CD C 13 29.620 0.000 . . . . . . B 322 LYS CD . 34290 1 806 . 2 2 67 67 LYS CE C 13 41.485 0.000 . . . . . . B 322 LYS CE . 34290 1 807 . 2 2 67 67 LYS N N 15 117.922 0.000 . . . . . . B 322 LYS N . 34290 1 808 . 2 2 68 68 HIS H H 1 7.518 0.000 . . . . . . B 323 HIS H . 34290 1 809 . 2 2 68 68 HIS HA H 1 4.312 0.000 . . . . . . B 323 HIS HA . 34290 1 810 . 2 2 68 68 HIS HB2 H 1 3.493 0.000 . . . . . . B 323 HIS HB2 . 34290 1 811 . 2 2 68 68 HIS HB3 H 1 2.535 0.000 . . . . . . B 323 HIS HB3 . 34290 1 812 . 2 2 68 68 HIS HD2 H 1 6.711 0.000 . . . . . . B 323 HIS HD2 . 34290 1 813 . 2 2 68 68 HIS HE1 H 1 7.487 0.000 . . . . . . B 323 HIS HE1 . 34290 1 814 . 2 2 68 68 HIS CA C 13 57.210 0.000 . . . . . . B 323 HIS CA . 34290 1 815 . 2 2 68 68 HIS CB C 13 28.280 0.000 . . . . . . B 323 HIS CB . 34290 1 816 . 2 2 68 68 HIS CD2 C 13 121.396 0.000 . . . . . . B 323 HIS CD2 . 34290 1 817 . 2 2 68 68 HIS CE1 C 13 136.824 0.000 . . . . . . B 323 HIS CE1 . 34290 1 818 . 2 2 68 68 HIS N N 15 116.571 0.000 . . . . . . B 323 HIS N . 34290 1 819 . 2 2 69 69 GLY H H 1 7.613 0.000 . . . . . . B 324 GLY H . 34290 1 820 . 2 2 69 69 GLY HA2 H 1 4.133 0.000 . . . . . . B 324 GLY HA2 . 34290 1 821 . 2 2 69 69 GLY HA3 H 1 3.774 0.000 . . . . . . B 324 GLY HA3 . 34290 1 822 . 2 2 69 69 GLY CA C 13 45.897 0.000 . . . . . . B 324 GLY CA . 34290 1 823 . 2 2 69 69 GLY N N 15 106.801 0.000 . . . . . . B 324 GLY N . 34290 1 824 . 2 2 70 70 VAL H H 1 8.171 0.000 . . . . . . B 325 VAL H . 34290 1 825 . 2 2 70 70 VAL HA H 1 4.389 0.000 . . . . . . B 325 VAL HA . 34290 1 826 . 2 2 70 70 VAL HB H 1 2.060 0.000 . . . . . . B 325 VAL HB . 34290 1 827 . 2 2 70 70 VAL HG11 H 1 0.744 0.000 . . . . . . B 325 VAL HG11 . 34290 1 828 . 2 2 70 70 VAL HG12 H 1 0.744 0.000 . . . . . . B 325 VAL HG12 . 34290 1 829 . 2 2 70 70 VAL HG13 H 1 0.744 0.000 . . . . . . B 325 VAL HG13 . 34290 1 830 . 2 2 70 70 VAL HG21 H 1 0.800 0.000 . . . . . . B 325 VAL HG21 . 34290 1 831 . 2 2 70 70 VAL HG22 H 1 0.800 0.000 . . . . . . B 325 VAL HG22 . 34290 1 832 . 2 2 70 70 VAL HG23 H 1 0.800 0.000 . . . . . . B 325 VAL HG23 . 34290 1 833 . 2 2 70 70 VAL CA C 13 60.930 0.000 . . . . . . B 325 VAL CA . 34290 1 834 . 2 2 70 70 VAL CB C 13 30.057 0.000 . . . . . . B 325 VAL CB . 34290 1 835 . 2 2 70 70 VAL CG1 C 13 20.110 0.000 . . . . . . B 325 VAL CG1 . 34290 1 836 . 2 2 70 70 VAL CG2 C 13 20.910 0.000 . . . . . . B 325 VAL CG2 . 34290 1 837 . 2 2 70 70 VAL N N 15 124.146 0.000 . . . . . . B 325 VAL N . 34290 1 838 . 2 2 71 71 THR H H 1 7.876 0.000 . . . . . . B 326 THR H . 34290 1 839 . 2 2 71 71 THR HA H 1 4.235 0.000 . . . . . . B 326 THR HA . 34290 1 840 . 2 2 71 71 THR HG21 H 1 0.817 0.000 . . . . . . B 326 THR HG21 . 34290 1 841 . 2 2 71 71 THR HG22 H 1 0.817 0.000 . . . . . . B 326 THR HG22 . 34290 1 842 . 2 2 71 71 THR HG23 H 1 0.817 0.000 . . . . . . B 326 THR HG23 . 34290 1 843 . 2 2 71 71 THR CA C 13 60.600 0.000 . . . . . . B 326 THR CA . 34290 1 844 . 2 2 71 71 THR CB C 13 68.000 0.000 . . . . . . B 326 THR CB . 34290 1 845 . 2 2 71 71 THR CG2 C 13 22.530 0.000 . . . . . . B 326 THR CG2 . 34290 1 846 . 2 2 71 71 THR N N 15 110.382 0.000 . . . . . . B 326 THR N . 34290 1 847 . 2 2 72 72 ASP H H 1 7.527 0.000 . . . . . . B 327 ASP H . 34290 1 848 . 2 2 72 72 ASP HA H 1 4.124 0.000 . . . . . . B 327 ASP HA . 34290 1 849 . 2 2 72 72 ASP HB2 H 1 2.484 0.000 . . . . . . B 327 ASP HB2 . 34290 1 850 . 2 2 72 72 ASP HB3 H 1 2.301 0.000 . . . . . . B 327 ASP HB3 . 34290 1 851 . 2 2 72 72 ASP CA C 13 51.580 0.000 . . . . . . B 327 ASP CA . 34290 1 852 . 2 2 72 72 ASP CB C 13 42.522 0.000 . . . . . . B 327 ASP CB . 34290 1 853 . 2 2 72 72 ASP N N 15 120.807 0.000 . . . . . . B 327 ASP N . 34290 1 854 . 2 2 73 73 PRO HA H 1 4.006 0.000 . . . . . . B 328 PRO HA . 34290 1 855 . 2 2 73 73 PRO HB2 H 1 2.165 0.000 . . . . . . B 328 PRO HB2 . 34290 1 856 . 2 2 73 73 PRO HB3 H 1 2.219 0.000 . . . . . . B 328 PRO HB3 . 34290 1 857 . 2 2 73 73 PRO HG2 H 1 1.651 0.000 . . . . . . B 328 PRO HG2 . 34290 1 858 . 2 2 73 73 PRO HG3 H 1 1.866 0.000 . . . . . . B 328 PRO HG3 . 34290 1 859 . 2 2 73 73 PRO HD2 H 1 3.607 0.000 . . . . . . B 328 PRO HD2 . 34290 1 860 . 2 2 73 73 PRO HD3 H 1 3.607 0.000 . . . . . . B 328 PRO HD3 . 34290 1 861 . 2 2 73 73 PRO CA C 13 65.360 0.000 . . . . . . B 328 PRO CA . 34290 1 862 . 2 2 73 73 PRO CB C 13 32.621 0.000 . . . . . . B 328 PRO CB . 34290 1 863 . 2 2 73 73 PRO CG C 13 27.897 0.000 . . . . . . B 328 PRO CG . 34290 1 864 . 2 2 73 73 PRO CD C 13 50.410 0.000 . . . . . . B 328 PRO CD . 34290 1 865 . 2 2 74 74 ASP H H 1 8.139 0.000 . . . . . . B 329 ASP H . 34290 1 866 . 2 2 74 74 ASP HA H 1 4.444 0.000 . . . . . . B 329 ASP HA . 34290 1 867 . 2 2 74 74 ASP HB2 H 1 2.622 0.000 . . . . . . B 329 ASP HB2 . 34290 1 868 . 2 2 74 74 ASP HB3 H 1 2.578 0.000 . . . . . . B 329 ASP HB3 . 34290 1 869 . 2 2 74 74 ASP CA C 13 57.410 0.000 . . . . . . B 329 ASP CA . 34290 1 870 . 2 2 74 74 ASP CB C 13 40.281 0.000 . . . . . . B 329 ASP CB . 34290 1 871 . 2 2 74 74 ASP N N 15 115.402 0.000 . . . . . . B 329 ASP N . 34290 1 872 . 2 2 75 75 LYS H H 1 7.313 0.000 . . . . . . B 330 LYS H . 34290 1 873 . 2 2 75 75 LYS HA H 1 3.908 0.000 . . . . . . B 330 LYS HA . 34290 1 874 . 2 2 75 75 LYS HB2 H 1 1.412 0.000 . . . . . . B 330 LYS HB2 . 34290 1 875 . 2 2 75 75 LYS HB3 H 1 1.742 0.000 . . . . . . B 330 LYS HB3 . 34290 1 876 . 2 2 75 75 LYS HG2 H 1 1.399 0.000 . . . . . . B 330 LYS HG2 . 34290 1 877 . 2 2 75 75 LYS HG3 H 1 1.274 0.000 . . . . . . B 330 LYS HG3 . 34290 1 878 . 2 2 75 75 LYS HD2 H 1 2.180 0.000 . . . . . . B 330 LYS HD2 . 34290 1 879 . 2 2 75 75 LYS HD3 H 1 1.972 0.000 . . . . . . B 330 LYS HD3 . 34290 1 880 . 2 2 75 75 LYS HE2 H 1 2.827 0.000 . . . . . . B 330 LYS HE2 . 34290 1 881 . 2 2 75 75 LYS HE3 H 1 2.915 0.000 . . . . . . B 330 LYS HE3 . 34290 1 882 . 2 2 75 75 LYS CA C 13 59.470 0.000 . . . . . . B 330 LYS CA . 34290 1 883 . 2 2 75 75 LYS CB C 13 33.130 0.000 . . . . . . B 330 LYS CB . 34290 1 884 . 2 2 75 75 LYS CG C 13 26.369 0.000 . . . . . . B 330 LYS CG . 34290 1 885 . 2 2 75 75 LYS CD C 13 29.730 0.000 . . . . . . B 330 LYS CD . 34290 1 886 . 2 2 75 75 LYS CE C 13 42.154 0.000 . . . . . . B 330 LYS CE . 34290 1 887 . 2 2 75 75 LYS N N 15 121.112 0.000 . . . . . . B 330 LYS N . 34290 1 888 . 2 2 76 76 ILE H H 1 7.670 0.000 . . . . . . B 331 ILE H . 34290 1 889 . 2 2 76 76 ILE HA H 1 3.974 0.000 . . . . . . B 331 ILE HA . 34290 1 890 . 2 2 76 76 ILE HB H 1 1.832 0.000 . . . . . . B 331 ILE HB . 34290 1 891 . 2 2 76 76 ILE HG12 H 1 0.706 0.000 . . . . . . B 331 ILE HG12 . 34290 1 892 . 2 2 76 76 ILE HG13 H 1 1.525 0.000 . . . . . . B 331 ILE HG13 . 34290 1 893 . 2 2 76 76 ILE HG21 H 1 0.899 0.000 . . . . . . B 331 ILE HG21 . 34290 1 894 . 2 2 76 76 ILE HG22 H 1 0.899 0.000 . . . . . . B 331 ILE HG22 . 34290 1 895 . 2 2 76 76 ILE HG23 H 1 0.899 0.000 . . . . . . B 331 ILE HG23 . 34290 1 896 . 2 2 76 76 ILE HD11 H 1 0.673 0.000 . . . . . . B 331 ILE HD11 . 34290 1 897 . 2 2 76 76 ILE HD12 H 1 0.673 0.000 . . . . . . B 331 ILE HD12 . 34290 1 898 . 2 2 76 76 ILE HD13 H 1 0.673 0.000 . . . . . . B 331 ILE HD13 . 34290 1 899 . 2 2 76 76 ILE CA C 13 66.320 0.000 . . . . . . B 331 ILE CA . 34290 1 900 . 2 2 76 76 ILE CB C 13 38.225 0.000 . . . . . . B 331 ILE CB . 34290 1 901 . 2 2 76 76 ILE CG1 C 13 29.959 0.000 . . . . . . B 331 ILE CG1 . 34290 1 902 . 2 2 76 76 ILE CG2 C 13 17.997 0.000 . . . . . . B 331 ILE CG2 . 34290 1 903 . 2 2 76 76 ILE CD1 C 13 13.402 0.000 . . . . . . B 331 ILE CD1 . 34290 1 904 . 2 2 76 76 ILE N N 15 116.569 0.000 . . . . . . B 331 ILE N . 34290 1 905 . 2 2 77 77 LEU H H 1 7.999 0.000 . . . . . . B 332 LEU H . 34290 1 906 . 2 2 77 77 LEU HA H 1 3.701 0.000 . . . . . . B 332 LEU HA . 34290 1 907 . 2 2 77 77 LEU HB2 H 1 1.625 0.000 . . . . . . B 332 LEU HB2 . 34290 1 908 . 2 2 77 77 LEU HB3 H 1 1.625 0.000 . . . . . . B 332 LEU HB3 . 34290 1 909 . 2 2 77 77 LEU HG H 1 1.408 0.000 . . . . . . B 332 LEU HG . 34290 1 910 . 2 2 77 77 LEU HD11 H 1 0.266 0.000 . . . . . . B 332 LEU HD11 . 34290 1 911 . 2 2 77 77 LEU HD12 H 1 0.266 0.000 . . . . . . B 332 LEU HD12 . 34290 1 912 . 2 2 77 77 LEU HD13 H 1 0.266 0.000 . . . . . . B 332 LEU HD13 . 34290 1 913 . 2 2 77 77 LEU HD21 H 1 0.460 0.000 . . . . . . B 332 LEU HD21 . 34290 1 914 . 2 2 77 77 LEU HD22 H 1 0.460 0.000 . . . . . . B 332 LEU HD22 . 34290 1 915 . 2 2 77 77 LEU HD23 H 1 0.460 0.000 . . . . . . B 332 LEU HD23 . 34290 1 916 . 2 2 77 77 LEU CA C 13 58.240 0.000 . . . . . . B 332 LEU CA . 34290 1 917 . 2 2 77 77 LEU CB C 13 41.807 0.000 . . . . . . B 332 LEU CB . 34290 1 918 . 2 2 77 77 LEU CG C 13 26.434 0.000 . . . . . . B 332 LEU CG . 34290 1 919 . 2 2 77 77 LEU CD1 C 13 24.700 0.000 . . . . . . B 332 LEU CD1 . 34290 1 920 . 2 2 77 77 LEU CD2 C 13 23.880 0.000 . . . . . . B 332 LEU CD2 . 34290 1 921 . 2 2 77 77 LEU N N 15 116.128 0.000 . . . . . . B 332 LEU N . 34290 1 922 . 2 2 78 78 GLU H H 1 7.025 0.000 . . . . . . B 333 GLU H . 34290 1 923 . 2 2 78 78 GLU HA H 1 3.891 0.000 . . . . . . B 333 GLU HA . 34290 1 924 . 2 2 78 78 GLU HB2 H 1 2.010 0.000 . . . . . . B 333 GLU HB2 . 34290 1 925 . 2 2 78 78 GLU HB3 H 1 2.099 0.000 . . . . . . B 333 GLU HB3 . 34290 1 926 . 2 2 78 78 GLU HG2 H 1 2.309 0.000 . . . . . . B 333 GLU HG2 . 34290 1 927 . 2 2 78 78 GLU HG3 H 1 2.156 0.000 . . . . . . B 333 GLU HG3 . 34290 1 928 . 2 2 78 78 GLU CA C 13 58.700 0.000 . . . . . . B 333 GLU CA . 34290 1 929 . 2 2 78 78 GLU CB C 13 29.593 0.000 . . . . . . B 333 GLU CB . 34290 1 930 . 2 2 78 78 GLU CG C 13 36.228 0.000 . . . . . . B 333 GLU CG . 34290 1 931 . 2 2 78 78 GLU N N 15 115.452 0.000 . . . . . . B 333 GLU N . 34290 1 932 . 2 2 79 79 LEU H H 1 7.312 0.000 . . . . . . B 334 LEU H . 34290 1 933 . 2 2 79 79 LEU HA H 1 4.052 0.000 . . . . . . B 334 LEU HA . 34290 1 934 . 2 2 79 79 LEU HB2 H 1 1.795 0.000 . . . . . . B 334 LEU HB2 . 34290 1 935 . 2 2 79 79 LEU HB3 H 1 1.347 0.000 . . . . . . B 334 LEU HB3 . 34290 1 936 . 2 2 79 79 LEU HG H 1 1.647 0.000 . . . . . . B 334 LEU HG . 34290 1 937 . 2 2 79 79 LEU HD11 H 1 0.782 0.000 . . . . . . B 334 LEU HD11 . 34290 1 938 . 2 2 79 79 LEU HD12 H 1 0.782 0.000 . . . . . . B 334 LEU HD12 . 34290 1 939 . 2 2 79 79 LEU HD13 H 1 0.782 0.000 . . . . . . B 334 LEU HD13 . 34290 1 940 . 2 2 79 79 LEU HD21 H 1 0.782 0.000 . . . . . . B 334 LEU HD21 . 34290 1 941 . 2 2 79 79 LEU HD22 H 1 0.782 0.000 . . . . . . B 334 LEU HD22 . 34290 1 942 . 2 2 79 79 LEU HD23 H 1 0.782 0.000 . . . . . . B 334 LEU HD23 . 34290 1 943 . 2 2 79 79 LEU CA C 13 55.660 0.000 . . . . . . B 334 LEU CA . 34290 1 944 . 2 2 79 79 LEU CB C 13 43.007 0.000 . . . . . . B 334 LEU CB . 34290 1 945 . 2 2 79 79 LEU CG C 13 27.365 0.000 . . . . . . B 334 LEU CG . 34290 1 946 . 2 2 79 79 LEU CD1 C 13 24.131 0.000 . . . . . . B 334 LEU CD1 . 34290 1 947 . 2 2 79 79 LEU CD2 C 13 24.131 0.000 . . . . . . B 334 LEU CD2 . 34290 1 948 . 2 2 79 79 LEU N N 15 118.130 0.000 . . . . . . B 334 LEU N . 34290 1 949 . 2 2 80 80 LEU H H 1 7.133 0.000 . . . . . . B 335 LEU H . 34290 1 950 . 2 2 80 80 LEU HA H 1 4.339 0.000 . . . . . . B 335 LEU HA . 34290 1 951 . 2 2 80 80 LEU HB2 H 1 1.651 0.000 . . . . . . B 335 LEU HB2 . 34290 1 952 . 2 2 80 80 LEU HB3 H 1 1.451 0.000 . . . . . . B 335 LEU HB3 . 34290 1 953 . 2 2 80 80 LEU HD11 H 1 0.923 0.000 . . . . . . B 335 LEU HD11 . 34290 1 954 . 2 2 80 80 LEU HD12 H 1 0.923 0.000 . . . . . . B 335 LEU HD12 . 34290 1 955 . 2 2 80 80 LEU HD13 H 1 0.923 0.000 . . . . . . B 335 LEU HD13 . 34290 1 956 . 2 2 80 80 LEU HD21 H 1 0.826 0.000 . . . . . . B 335 LEU HD21 . 34290 1 957 . 2 2 80 80 LEU HD22 H 1 0.826 0.000 . . . . . . B 335 LEU HD22 . 34290 1 958 . 2 2 80 80 LEU HD23 H 1 0.826 0.000 . . . . . . B 335 LEU HD23 . 34290 1 959 . 2 2 80 80 LEU CA C 13 52.850 0.000 . . . . . . B 335 LEU CA . 34290 1 960 . 2 2 80 80 LEU CB C 13 40.530 0.000 . . . . . . B 335 LEU CB . 34290 1 961 . 2 2 80 80 LEU N N 15 119.209 0.000 . . . . . . B 335 LEU N . 34290 1 962 . 2 2 81 81 PRO HA H 1 4.483 0.000 . . . . . . B 336 PRO HA . 34290 1 963 . 2 2 81 81 PRO HB2 H 1 1.770 0.000 . . . . . . B 336 PRO HB2 . 34290 1 964 . 2 2 81 81 PRO HB3 H 1 2.287 0.000 . . . . . . B 336 PRO HB3 . 34290 1 965 . 2 2 81 81 PRO CA C 13 62.430 0.000 . . . . . . B 336 PRO CA . 34290 1 966 . 2 2 81 81 PRO CB C 13 33.922 0.000 . . . . . . B 336 PRO CB . 34290 1 967 . 2 2 81 81 PRO CG C 13 26.850 0.000 . . . . . . B 336 PRO CG . 34290 1 968 . 2 2 81 81 PRO CD C 13 49.680 0.000 . . . . . . B 336 PRO CD . 34290 1 969 . 2 2 82 82 ARG H H 1 8.508 0.000 . . . . . . B 337 ARG H . 34290 1 970 . 2 2 82 82 ARG HA H 1 3.910 0.000 . . . . . . B 337 ARG HA . 34290 1 971 . 2 2 82 82 ARG HB2 H 1 1.758 0.000 . . . . . . B 337 ARG HB2 . 34290 1 972 . 2 2 82 82 ARG HB3 H 1 1.680 0.000 . . . . . . B 337 ARG HB3 . 34290 1 973 . 2 2 82 82 ARG HG2 H 1 1.555 0.000 . . . . . . B 337 ARG HG2 . 34290 1 974 . 2 2 82 82 ARG HG3 H 1 1.469 0.000 . . . . . . B 337 ARG HG3 . 34290 1 975 . 2 2 82 82 ARG HD2 H 1 3.069 0.000 . . . . . . B 337 ARG HD2 . 34290 1 976 . 2 2 82 82 ARG HD3 H 1 3.069 0.000 . . . . . . B 337 ARG HD3 . 34290 1 977 . 2 2 82 82 ARG CA C 13 58.270 0.000 . . . . . . B 337 ARG CA . 34290 1 978 . 2 2 82 82 ARG CB C 13 29.778 0.000 . . . . . . B 337 ARG CB . 34290 1 979 . 2 2 82 82 ARG CG C 13 26.423 0.000 . . . . . . B 337 ARG CG . 34290 1 980 . 2 2 82 82 ARG CD C 13 43.230 0.000 . . . . . . B 337 ARG CD . 34290 1 981 . 2 2 82 82 ARG N N 15 115.141 0.000 . . . . . . B 337 ARG N . 34290 1 982 . 2 2 83 83 ASP H H 1 7.948 0.000 . . . . . . B 338 ASP H . 34290 1 983 . 2 2 83 83 ASP HA H 1 4.634 0.000 . . . . . . B 338 ASP HA . 34290 1 984 . 2 2 83 83 ASP HB2 H 1 2.437 0.000 . . . . . . B 338 ASP HB2 . 34290 1 985 . 2 2 83 83 ASP HB3 H 1 3.048 0.000 . . . . . . B 338 ASP HB3 . 34290 1 986 . 2 2 83 83 ASP CA C 13 51.760 0.000 . . . . . . B 338 ASP CA . 34290 1 987 . 2 2 83 83 ASP CB C 13 38.983 0.000 . . . . . . B 338 ASP CB . 34290 1 988 . 2 2 83 83 ASP N N 15 112.401 0.000 . . . . . . B 338 ASP N . 34290 1 989 . 2 2 84 84 SER H H 1 7.541 0.000 . . . . . . B 339 SER H . 34290 1 990 . 2 2 84 84 SER HA H 1 4.573 0.000 . . . . . . B 339 SER HA . 34290 1 991 . 2 2 84 84 SER HB2 H 1 3.448 0.000 . . . . . . B 339 SER HB2 . 34290 1 992 . 2 2 84 84 SER HB3 H 1 3.448 0.000 . . . . . . B 339 SER HB3 . 34290 1 993 . 2 2 84 84 SER CA C 13 59.810 0.000 . . . . . . B 339 SER CA . 34290 1 994 . 2 2 84 84 SER CB C 13 63.900 0.000 . . . . . . B 339 SER CB . 34290 1 995 . 2 2 84 84 SER N N 15 112.715 0.000 . . . . . . B 339 SER N . 34290 1 996 . 2 2 85 85 LYS HA H 1 4.255 0.000 . . . . . . B 340 LYS HA . 34290 1 997 . 2 2 85 85 LYS HB2 H 1 1.786 0.000 . . . . . . B 340 LYS HB2 . 34290 1 998 . 2 2 85 85 LYS HB3 H 1 1.614 0.000 . . . . . . B 340 LYS HB3 . 34290 1 999 . 2 2 85 85 LYS HG2 H 1 1.453 0.000 . . . . . . B 340 LYS HG2 . 34290 1 1000 . 2 2 85 85 LYS HG3 H 1 1.453 0.000 . . . . . . B 340 LYS HG3 . 34290 1 1001 . 2 2 85 85 LYS CA C 13 58.760 0.000 . . . . . . B 340 LYS CA . 34290 1 1002 . 2 2 85 85 LYS CB C 13 31.100 0.000 . . . . . . B 340 LYS CB . 34290 1 1003 . 2 2 86 86 ALA H H 1 8.360 0.000 . . . . . . B 341 ALA H . 34290 1 1004 . 2 2 86 86 ALA HA H 1 4.437 0.000 . . . . . . B 341 ALA HA . 34290 1 1005 . 2 2 86 86 ALA HB1 H 1 0.999 0.000 . . . . . . B 341 ALA HB1 . 34290 1 1006 . 2 2 86 86 ALA HB2 H 1 0.999 0.000 . . . . . . B 341 ALA HB2 . 34290 1 1007 . 2 2 86 86 ALA HB3 H 1 0.999 0.000 . . . . . . B 341 ALA HB3 . 34290 1 1008 . 2 2 86 86 ALA CA C 13 52.080 0.000 . . . . . . B 341 ALA CA . 34290 1 1009 . 2 2 86 86 ALA CB C 13 19.930 0.000 . . . . . . B 341 ALA CB . 34290 1 1010 . 2 2 86 86 ALA N N 15 118.548 0.000 . . . . . . B 341 ALA N . 34290 1 1011 . 2 2 87 87 LYS H H 1 7.313 0.000 . . . . . . B 342 LYS H . 34290 1 1012 . 2 2 87 87 LYS HA H 1 4.288 0.000 . . . . . . B 342 LYS HA . 34290 1 1013 . 2 2 87 87 LYS HB2 H 1 1.648 0.000 . . . . . . B 342 LYS HB2 . 34290 1 1014 . 2 2 87 87 LYS HB3 H 1 1.852 0.000 . . . . . . B 342 LYS HB3 . 34290 1 1015 . 2 2 87 87 LYS HG2 H 1 1.050 0.000 . . . . . . B 342 LYS HG2 . 34290 1 1016 . 2 2 87 87 LYS HG3 H 1 1.050 0.000 . . . . . . B 342 LYS HG3 . 34290 1 1017 . 2 2 87 87 LYS CA C 13 57.960 0.000 . . . . . . B 342 LYS CA . 34290 1 1018 . 2 2 87 87 LYS CB C 13 34.405 0.000 . . . . . . B 342 LYS CB . 34290 1 1019 . 2 2 87 87 LYS N N 15 115.380 0.000 . . . . . . B 342 LYS N . 34290 1 1020 . 2 2 88 88 GLU H H 1 7.969 0.000 . . . . . . B 343 GLU H . 34290 1 1021 . 2 2 88 88 GLU HA H 1 4.294 0.000 . . . . . . B 343 GLU HA . 34290 1 1022 . 2 2 88 88 GLU HB2 H 1 1.824 0.000 . . . . . . B 343 GLU HB2 . 34290 1 1023 . 2 2 88 88 GLU HB3 H 1 1.824 0.000 . . . . . . B 343 GLU HB3 . 34290 1 1024 . 2 2 88 88 GLU HG2 H 1 2.105 0.000 . . . . . . B 343 GLU HG2 . 34290 1 1025 . 2 2 88 88 GLU HG3 H 1 2.105 0.000 . . . . . . B 343 GLU HG3 . 34290 1 1026 . 2 2 88 88 GLU CA C 13 56.180 0.000 . . . . . . B 343 GLU CA . 34290 1 1027 . 2 2 88 88 GLU CB C 13 31.377 0.000 . . . . . . B 343 GLU CB . 34290 1 1028 . 2 2 88 88 GLU N N 15 120.376 0.000 . . . . . . B 343 GLU N . 34290 1 1029 . 2 2 89 89 ASN HB2 H 1 2.667 0.000 . . . . . . B 344 ASN HB2 . 34290 1 1030 . 2 2 89 89 ASN HB3 H 1 2.667 0.000 . . . . . . B 344 ASN HB3 . 34290 1 1031 . 2 2 89 89 ASN HD21 H 1 7.194 0.000 . . . . . . B 344 ASN HD21 . 34290 1 1032 . 2 2 89 89 ASN HD22 H 1 7.867 0.000 . . . . . . B 344 ASN HD22 . 34290 1 1033 . 2 2 89 89 ASN ND2 N 15 114.201 0.000 . . . . . . B 344 ASN ND2 . 34290 1 1034 . 2 2 92 92 TRP HD1 H 1 7.581 0.000 . . . . . . B 347 TRP HD1 . 34290 1 1035 . 2 2 92 92 TRP HE1 H 1 10.820 0.000 . . . . . . B 347 TRP HE1 . 34290 1 1036 . 2 2 92 92 TRP HE3 H 1 7.567 0.000 . . . . . . B 347 TRP HE3 . 34290 1 1037 . 2 2 92 92 TRP HZ2 H 1 7.641 0.000 . . . . . . B 347 TRP HZ2 . 34290 1 1038 . 2 2 92 92 TRP HZ3 H 1 6.837 0.000 . . . . . . B 347 TRP HZ3 . 34290 1 1039 . 2 2 92 92 TRP HH2 H 1 7.159 0.000 . . . . . . B 347 TRP HH2 . 34290 1 1040 . 2 2 92 92 TRP CD1 C 13 125.805 0.000 . . . . . . B 347 TRP CD1 . 34290 1 1041 . 2 2 92 92 TRP CE3 C 13 120.852 0.000 . . . . . . B 347 TRP CE3 . 34290 1 1042 . 2 2 92 92 TRP CZ2 C 13 115.605 0.000 . . . . . . B 347 TRP CZ2 . 34290 1 1043 . 2 2 92 92 TRP CZ3 C 13 120.651 0.000 . . . . . . B 347 TRP CZ3 . 34290 1 1044 . 2 2 92 92 TRP CH2 C 13 124.866 0.000 . . . . . . B 347 TRP CH2 . 34290 1 1045 . 2 2 92 92 TRP NE1 N 15 130.466 0.000 . . . . . . B 347 TRP NE1 . 34290 1 1046 . 2 2 94 94 THR H H 1 7.983 0.000 . . . . . . B 349 THR H . 34290 1 1047 . 2 2 94 94 THR HA H 1 4.698 0.000 . . . . . . B 349 THR HA . 34290 1 1048 . 2 2 94 94 THR HB H 1 3.960 0.000 . . . . . . B 349 THR HB . 34290 1 1049 . 2 2 94 94 THR HG21 H 1 1.077 0.000 . . . . . . B 349 THR HG21 . 34290 1 1050 . 2 2 94 94 THR HG22 H 1 1.077 0.000 . . . . . . B 349 THR HG22 . 34290 1 1051 . 2 2 94 94 THR HG23 H 1 1.077 0.000 . . . . . . B 349 THR HG23 . 34290 1 1052 . 2 2 94 94 THR CA C 13 65.000 0.000 . . . . . . B 349 THR CA . 34290 1 1053 . 2 2 94 94 THR CB C 13 67.930 0.000 . . . . . . B 349 THR CB . 34290 1 1054 . 2 2 94 94 THR CG2 C 13 22.928 0.000 . . . . . . B 349 THR CG2 . 34290 1 1055 . 2 2 95 95 GLN H H 1 7.438 0.000 . . . . . . B 350 GLN H . 34290 1 1056 . 2 2 95 95 GLN HA H 1 4.157 0.000 . . . . . . B 350 GLN HA . 34290 1 1057 . 2 2 95 95 GLN HB2 H 1 2.056 0.000 . . . . . . B 350 GLN HB2 . 34290 1 1058 . 2 2 95 95 GLN HB3 H 1 2.056 0.000 . . . . . . B 350 GLN HB3 . 34290 1 1059 . 2 2 95 95 GLN HG2 H 1 2.274 0.000 . . . . . . B 350 GLN HG2 . 34290 1 1060 . 2 2 95 95 GLN HG3 H 1 2.274 0.000 . . . . . . B 350 GLN HG3 . 34290 1 1061 . 2 2 95 95 GLN HE21 H 1 6.599 0.000 . . . . . . B 350 GLN HE21 . 34290 1 1062 . 2 2 95 95 GLN HE22 H 1 7.228 0.000 . . . . . . B 350 GLN HE22 . 34290 1 1063 . 2 2 95 95 GLN CA C 13 59.030 0.000 . . . . . . B 350 GLN CA . 34290 1 1064 . 2 2 95 95 GLN CB C 13 28.000 0.000 . . . . . . B 350 GLN CB . 34290 1 1065 . 2 2 95 95 GLN CG C 13 33.791 0.000 . . . . . . B 350 GLN CG . 34290 1 1066 . 2 2 95 95 GLN N N 15 121.529 0.000 . . . . . . B 350 GLN N . 34290 1 1067 . 2 2 95 95 GLN NE2 N 15 110.654 0.000 . . . . . . B 350 GLN NE2 . 34290 1 1068 . 2 2 96 96 LYS H H 1 7.748 0.000 . . . . . . B 351 LYS H . 34290 1 1069 . 2 2 96 96 LYS HA H 1 3.579 0.000 . . . . . . B 351 LYS HA . 34290 1 1070 . 2 2 96 96 LYS HB2 H 1 0.439 0.000 . . . . . . B 351 LYS HB2 . 34290 1 1071 . 2 2 96 96 LYS HB3 H 1 0.698 0.000 . . . . . . B 351 LYS HB3 . 34290 1 1072 . 2 2 96 96 LYS HG2 H 1 1.071 0.000 . . . . . . B 351 LYS HG2 . 34290 1 1073 . 2 2 96 96 LYS HG3 H 1 1.061 0.000 . . . . . . B 351 LYS HG3 . 34290 1 1074 . 2 2 96 96 LYS HD2 H 1 1.229 0.000 . . . . . . B 351 LYS HD2 . 34290 1 1075 . 2 2 96 96 LYS HD3 H 1 1.229 0.000 . . . . . . B 351 LYS HD3 . 34290 1 1076 . 2 2 96 96 LYS CA C 13 60.040 0.000 . . . . . . B 351 LYS CA . 34290 1 1077 . 2 2 96 96 LYS CB C 13 30.950 0.000 . . . . . . B 351 LYS CB . 34290 1 1078 . 2 2 96 96 LYS CG C 13 25.858 0.000 . . . . . . B 351 LYS CG . 34290 1 1079 . 2 2 96 96 LYS CD C 13 29.268 0.000 . . . . . . B 351 LYS CD . 34290 1 1080 . 2 2 96 96 LYS CE C 13 41.881 0.000 . . . . . . B 351 LYS CE . 34290 1 1081 . 2 2 96 96 LYS N N 15 119.327 0.000 . . . . . . B 351 LYS N . 34290 1 1082 . 2 2 97 97 TYR H H 1 8.069 0.000 . . . . . . B 352 TYR H . 34290 1 1083 . 2 2 97 97 TYR HA H 1 4.112 0.000 . . . . . . B 352 TYR HA . 34290 1 1084 . 2 2 97 97 TYR HB2 H 1 3.143 0.000 . . . . . . B 352 TYR HB2 . 34290 1 1085 . 2 2 97 97 TYR HB3 H 1 3.252 0.000 . . . . . . B 352 TYR HB3 . 34290 1 1086 . 2 2 97 97 TYR HD1 H 1 7.301 0.000 . . . . . . B 352 TYR HD1 . 34290 1 1087 . 2 2 97 97 TYR HD2 H 1 6.551 0.000 . . . . . . B 352 TYR HD2 . 34290 1 1088 . 2 2 97 97 TYR HE1 H 1 6.746 0.000 . . . . . . B 352 TYR HE1 . 34290 1 1089 . 2 2 97 97 TYR HE2 H 1 6.567 0.000 . . . . . . B 352 TYR HE2 . 34290 1 1090 . 2 2 97 97 TYR CA C 13 62.100 0.000 . . . . . . B 352 TYR CA . 34290 1 1091 . 2 2 97 97 TYR CB C 13 38.329 0.000 . . . . . . B 352 TYR CB . 34290 1 1092 . 2 2 97 97 TYR CD1 C 13 134.074 0.000 . . . . . . B 352 TYR CD1 . 34290 1 1093 . 2 2 97 97 TYR CD2 C 13 133.344 0.000 . . . . . . B 352 TYR CD2 . 34290 1 1094 . 2 2 97 97 TYR CE1 C 13 119.464 0.000 . . . . . . B 352 TYR CE1 . 34290 1 1095 . 2 2 97 97 TYR CE2 C 13 118.336 0.000 . . . . . . B 352 TYR CE2 . 34290 1 1096 . 2 2 97 97 TYR N N 15 118.103 0.000 . . . . . . B 352 TYR N . 34290 1 1097 . 2 2 98 98 PHE H H 1 8.721 0.000 . . . . . . B 353 PHE H . 34290 1 1098 . 2 2 98 98 PHE HA H 1 4.157 0.000 . . . . . . B 353 PHE HA . 34290 1 1099 . 2 2 98 98 PHE HB2 H 1 3.385 0.000 . . . . . . B 353 PHE HB2 . 34290 1 1100 . 2 2 98 98 PHE HB3 H 1 3.196 0.000 . . . . . . B 353 PHE HB3 . 34290 1 1101 . 2 2 98 98 PHE HD1 H 1 7.039 0.000 . . . . . . B 353 PHE HD1 . 34290 1 1102 . 2 2 98 98 PHE HD2 H 1 7.124 0.000 . . . . . . B 353 PHE HD2 . 34290 1 1103 . 2 2 98 98 PHE HE1 H 1 7.189 0.000 . . . . . . B 353 PHE HE1 . 34290 1 1104 . 2 2 98 98 PHE HE2 H 1 7.016 0.000 . . . . . . B 353 PHE HE2 . 34290 1 1105 . 2 2 98 98 PHE HZ H 1 6.863 0.000 . . . . . . B 353 PHE HZ . 34290 1 1106 . 2 2 98 98 PHE CA C 13 59.160 0.000 . . . . . . B 353 PHE CA . 34290 1 1107 . 2 2 98 98 PHE CB C 13 39.527 0.000 . . . . . . B 353 PHE CB . 34290 1 1108 . 2 2 98 98 PHE CD1 C 13 130.939 0.000 . . . . . . B 353 PHE CD1 . 34290 1 1109 . 2 2 98 98 PHE CD2 C 13 131.093 0.000 . . . . . . B 353 PHE CD2 . 34290 1 1110 . 2 2 98 98 PHE CE1 C 13 132.470 0.000 . . . . . . B 353 PHE CE1 . 34290 1 1111 . 2 2 98 98 PHE CE2 C 13 130.360 0.000 . . . . . . B 353 PHE CE2 . 34290 1 1112 . 2 2 98 98 PHE CZ C 13 128.541 0.000 . . . . . . B 353 PHE CZ . 34290 1 1113 . 2 2 98 98 PHE N N 15 124.575 0.000 . . . . . . B 353 PHE N . 34290 1 1114 . 2 2 99 99 VAL H H 1 8.334 0.000 . . . . . . B 354 VAL H . 34290 1 1115 . 2 2 99 99 VAL HA H 1 3.557 0.000 . . . . . . B 354 VAL HA . 34290 1 1116 . 2 2 99 99 VAL HB H 1 1.813 0.000 . . . . . . B 354 VAL HB . 34290 1 1117 . 2 2 99 99 VAL HG11 H 1 0.456 0.000 . . . . . . B 354 VAL HG11 . 34290 1 1118 . 2 2 99 99 VAL HG12 H 1 0.456 0.000 . . . . . . B 354 VAL HG12 . 34290 1 1119 . 2 2 99 99 VAL HG13 H 1 0.456 0.000 . . . . . . B 354 VAL HG13 . 34290 1 1120 . 2 2 99 99 VAL HG21 H 1 0.590 0.000 . . . . . . B 354 VAL HG21 . 34290 1 1121 . 2 2 99 99 VAL HG22 H 1 0.590 0.000 . . . . . . B 354 VAL HG22 . 34290 1 1122 . 2 2 99 99 VAL HG23 H 1 0.590 0.000 . . . . . . B 354 VAL HG23 . 34290 1 1123 . 2 2 99 99 VAL CA C 13 67.180 0.000 . . . . . . B 354 VAL CA . 34290 1 1124 . 2 2 99 99 VAL CB C 13 31.312 0.000 . . . . . . B 354 VAL CB . 34290 1 1125 . 2 2 99 99 VAL CG1 C 13 22.010 0.000 . . . . . . B 354 VAL CG1 . 34290 1 1126 . 2 2 99 99 VAL CG2 C 13 20.991 0.000 . . . . . . B 354 VAL CG2 . 34290 1 1127 . 2 2 99 99 VAL N N 15 116.854 0.000 . . . . . . B 354 VAL N . 34290 1 1128 . 2 2 100 100 ILE H H 1 7.981 0.000 . . . . . . B 355 ILE H . 34290 1 1129 . 2 2 100 100 ILE HA H 1 3.964 0.000 . . . . . . B 355 ILE HA . 34290 1 1130 . 2 2 100 100 ILE HB H 1 2.025 0.000 . . . . . . B 355 ILE HB . 34290 1 1131 . 2 2 100 100 ILE HG12 H 1 1.555 0.000 . . . . . . B 355 ILE HG12 . 34290 1 1132 . 2 2 100 100 ILE HG13 H 1 1.660 0.000 . . . . . . B 355 ILE HG13 . 34290 1 1133 . 2 2 100 100 ILE HG21 H 1 1.165 0.000 . . . . . . B 355 ILE HG21 . 34290 1 1134 . 2 2 100 100 ILE HG22 H 1 1.165 0.000 . . . . . . B 355 ILE HG22 . 34290 1 1135 . 2 2 100 100 ILE HG23 H 1 1.165 0.000 . . . . . . B 355 ILE HG23 . 34290 1 1136 . 2 2 100 100 ILE HD11 H 1 1.010 0.000 . . . . . . B 355 ILE HD11 . 34290 1 1137 . 2 2 100 100 ILE HD12 H 1 1.010 0.000 . . . . . . B 355 ILE HD12 . 34290 1 1138 . 2 2 100 100 ILE HD13 H 1 1.010 0.000 . . . . . . B 355 ILE HD13 . 34290 1 1139 . 2 2 100 100 ILE CA C 13 64.350 0.000 . . . . . . B 355 ILE CA . 34290 1 1140 . 2 2 100 100 ILE CB C 13 37.464 0.000 . . . . . . B 355 ILE CB . 34290 1 1141 . 2 2 100 100 ILE CG1 C 13 29.110 0.000 . . . . . . B 355 ILE CG1 . 34290 1 1142 . 2 2 100 100 ILE CG2 C 13 17.541 0.000 . . . . . . B 355 ILE CG2 . 34290 1 1143 . 2 2 100 100 ILE CD1 C 13 14.067 0.000 . . . . . . B 355 ILE CD1 . 34290 1 1144 . 2 2 100 100 ILE N N 15 119.731 0.000 . . . . . . B 355 ILE N . 34290 1 1145 . 2 2 101 101 THR H H 1 7.651 0.000 . . . . . . B 356 THR H . 34290 1 1146 . 2 2 101 101 THR HB H 1 3.978 0.000 . . . . . . B 356 THR HB . 34290 1 1147 . 2 2 101 101 THR HG21 H 1 1.117 0.000 . . . . . . B 356 THR HG21 . 34290 1 1148 . 2 2 101 101 THR HG22 H 1 1.117 0.000 . . . . . . B 356 THR HG22 . 34290 1 1149 . 2 2 101 101 THR HG23 H 1 1.117 0.000 . . . . . . B 356 THR HG23 . 34290 1 1150 . 2 2 101 101 THR CA C 13 67.450 0.000 . . . . . . B 356 THR CA . 34290 1 1151 . 2 2 101 101 THR CB C 13 68.810 0.000 . . . . . . B 356 THR CB . 34290 1 1152 . 2 2 101 101 THR CG2 C 13 21.343 0.000 . . . . . . B 356 THR CG2 . 34290 1 1153 . 2 2 101 101 THR N N 15 117.839 0.000 . . . . . . B 356 THR N . 34290 1 1154 . 2 2 102 102 LEU H H 1 8.562 0.000 . . . . . . B 357 LEU H . 34290 1 1155 . 2 2 102 102 LEU HA H 1 3.656 0.000 . . . . . . B 357 LEU HA . 34290 1 1156 . 2 2 102 102 LEU HB2 H 1 0.923 0.000 . . . . . . B 357 LEU HB2 . 34290 1 1157 . 2 2 102 102 LEU HB3 H 1 1.535 0.000 . . . . . . B 357 LEU HB3 . 34290 1 1158 . 2 2 102 102 LEU HG H 1 1.086 0.000 . . . . . . B 357 LEU HG . 34290 1 1159 . 2 2 102 102 LEU HD11 H 1 -0.031 0.000 . . . . . . B 357 LEU HD11 . 34290 1 1160 . 2 2 102 102 LEU HD12 H 1 -0.031 0.000 . . . . . . B 357 LEU HD12 . 34290 1 1161 . 2 2 102 102 LEU HD13 H 1 -0.031 0.000 . . . . . . B 357 LEU HD13 . 34290 1 1162 . 2 2 102 102 LEU HD21 H 1 0.433 0.000 . . . . . . B 357 LEU HD21 . 34290 1 1163 . 2 2 102 102 LEU HD22 H 1 0.433 0.000 . . . . . . B 357 LEU HD22 . 34290 1 1164 . 2 2 102 102 LEU HD23 H 1 0.433 0.000 . . . . . . B 357 LEU HD23 . 34290 1 1165 . 2 2 102 102 LEU CA C 13 58.260 0.000 . . . . . . B 357 LEU CA . 34290 1 1166 . 2 2 102 102 LEU CB C 13 43.040 0.000 . . . . . . B 357 LEU CB . 34290 1 1167 . 2 2 102 102 LEU CG C 13 26.427 0.000 . . . . . . B 357 LEU CG . 34290 1 1168 . 2 2 102 102 LEU CD1 C 13 25.398 0.000 . . . . . . B 357 LEU CD1 . 34290 1 1169 . 2 2 102 102 LEU CD2 C 13 23.505 0.000 . . . . . . B 357 LEU CD2 . 34290 1 1170 . 2 2 102 102 LEU N N 15 119.301 0.000 . . . . . . B 357 LEU N . 34290 1 1171 . 2 2 103 103 SER H H 1 8.121 0.000 . . . . . . B 358 SER H . 34290 1 1172 . 2 2 103 103 SER HA H 1 4.030 0.000 . . . . . . B 358 SER HA . 34290 1 1173 . 2 2 103 103 SER HB2 H 1 2.934 0.000 . . . . . . B 358 SER HB2 . 34290 1 1174 . 2 2 103 103 SER HB3 H 1 3.637 0.000 . . . . . . B 358 SER HB3 . 34290 1 1175 . 2 2 103 103 SER CA C 13 61.960 0.000 . . . . . . B 358 SER CA . 34290 1 1176 . 2 2 103 103 SER CB C 13 63.110 0.000 . . . . . . B 358 SER CB . 34290 1 1177 . 2 2 103 103 SER N N 15 112.379 0.000 . . . . . . B 358 SER N . 34290 1 1178 . 2 2 104 104 LYS H H 1 8.465 0.000 . . . . . . B 359 LYS H . 34290 1 1179 . 2 2 104 104 LYS HA H 1 4.056 0.000 . . . . . . B 359 LYS HA . 34290 1 1180 . 2 2 104 104 LYS HB2 H 1 1.968 0.000 . . . . . . B 359 LYS HB2 . 34290 1 1181 . 2 2 104 104 LYS HB3 H 1 1.968 0.000 . . . . . . B 359 LYS HB3 . 34290 1 1182 . 2 2 104 104 LYS HG2 H 1 2.018 0.000 . . . . . . B 359 LYS HG2 . 34290 1 1183 . 2 2 104 104 LYS HG3 H 1 1.351 0.000 . . . . . . B 359 LYS HG3 . 34290 1 1184 . 2 2 104 104 LYS HD2 H 1 1.754 0.000 . . . . . . B 359 LYS HD2 . 34290 1 1185 . 2 2 104 104 LYS HD3 H 1 2.108 0.000 . . . . . . B 359 LYS HD3 . 34290 1 1186 . 2 2 104 104 LYS HE2 H 1 2.935 0.000 . . . . . . B 359 LYS HE2 . 34290 1 1187 . 2 2 104 104 LYS HE3 H 1 2.935 0.000 . . . . . . B 359 LYS HE3 . 34290 1 1188 . 2 2 104 104 LYS CA C 13 59.916 0.000 . . . . . . B 359 LYS CA . 34290 1 1189 . 2 2 104 104 LYS CB C 13 31.255 0.000 . . . . . . B 359 LYS CB . 34290 1 1190 . 2 2 104 104 LYS CG C 13 25.531 0.000 . . . . . . B 359 LYS CG . 34290 1 1191 . 2 2 104 104 LYS CD C 13 28.122 0.000 . . . . . . B 359 LYS CD . 34290 1 1192 . 2 2 104 104 LYS N N 15 122.337 0.000 . . . . . . B 359 LYS N . 34290 1 1193 . 2 2 105 105 ALA H H 1 8.656 0.000 . . . . . . B 360 ALA H . 34290 1 1194 . 2 2 105 105 ALA HA H 1 3.416 0.000 . . . . . . B 360 ALA HA . 34290 1 1195 . 2 2 105 105 ALA HB1 H 1 0.882 0.000 . . . . . . B 360 ALA HB1 . 34290 1 1196 . 2 2 105 105 ALA HB2 H 1 0.882 0.000 . . . . . . B 360 ALA HB2 . 34290 1 1197 . 2 2 105 105 ALA HB3 H 1 0.882 0.000 . . . . . . B 360 ALA HB3 . 34290 1 1198 . 2 2 105 105 ALA CA C 13 55.199 0.000 . . . . . . B 360 ALA CA . 34290 1 1199 . 2 2 105 105 ALA CB C 13 17.860 0.000 . . . . . . B 360 ALA CB . 34290 1 1200 . 2 2 105 105 ALA N N 15 123.922 0.000 . . . . . . B 360 ALA N . 34290 1 1201 . 2 2 106 106 TRP H H 1 8.555 0.000 . . . . . . B 361 TRP H . 34290 1 1202 . 2 2 106 106 TRP HA H 1 4.672 0.000 . . . . . . B 361 TRP HA . 34290 1 1203 . 2 2 106 106 TRP HB2 H 1 3.149 0.000 . . . . . . B 361 TRP HB2 . 34290 1 1204 . 2 2 106 106 TRP HB3 H 1 3.200 0.000 . . . . . . B 361 TRP HB3 . 34290 1 1205 . 2 2 106 106 TRP HD1 H 1 7.002 0.000 . . . . . . B 361 TRP HD1 . 34290 1 1206 . 2 2 106 106 TRP HE1 H 1 9.948 0.000 . . . . . . B 361 TRP HE1 . 34290 1 1207 . 2 2 106 106 TRP HE3 H 1 7.601 0.000 . . . . . . B 361 TRP HE3 . 34290 1 1208 . 2 2 106 106 TRP HZ2 H 1 7.126 0.000 . . . . . . B 361 TRP HZ2 . 34290 1 1209 . 2 2 106 106 TRP HZ3 H 1 6.663 0.000 . . . . . . B 361 TRP HZ3 . 34290 1 1210 . 2 2 106 106 TRP HH2 H 1 6.763 0.000 . . . . . . B 361 TRP HH2 . 34290 1 1211 . 2 2 106 106 TRP CA C 13 58.548 0.000 . . . . . . B 361 TRP CA . 34290 1 1212 . 2 2 106 106 TRP CB C 13 30.233 0.000 . . . . . . B 361 TRP CB . 34290 1 1213 . 2 2 106 106 TRP CD1 C 13 126.677 0.000 . . . . . . B 361 TRP CD1 . 34290 1 1214 . 2 2 106 106 TRP CE3 C 13 122.124 0.000 . . . . . . B 361 TRP CE3 . 34290 1 1215 . 2 2 106 106 TRP CZ2 C 13 113.215 0.000 . . . . . . B 361 TRP CZ2 . 34290 1 1216 . 2 2 106 106 TRP CZ3 C 13 120.748 0.000 . . . . . . B 361 TRP CZ3 . 34290 1 1217 . 2 2 106 106 TRP CH2 C 13 123.067 0.000 . . . . . . B 361 TRP CH2 . 34290 1 1218 . 2 2 106 106 TRP N N 15 118.212 0.000 . . . . . . B 361 TRP N . 34290 1 1219 . 2 2 106 106 TRP NE1 N 15 126.683 0.000 . . . . . . B 361 TRP NE1 . 34290 1 1220 . 2 2 107 107 SER H H 1 7.522 0.000 . . . . . . B 362 SER H . 34290 1 1221 . 2 2 107 107 SER HA H 1 3.948 0.000 . . . . . . B 362 SER HA . 34290 1 1222 . 2 2 107 107 SER CA C 13 62.050 0.000 . . . . . . B 362 SER CA . 34290 1 1223 . 2 2 107 107 SER CB C 13 62.830 0.000 . . . . . . B 362 SER CB . 34290 1 1224 . 2 2 107 107 SER N N 15 111.762 0.000 . . . . . . B 362 SER N . 34290 1 1225 . 2 2 108 108 VAL H H 1 7.165 0.000 . . . . . . B 363 VAL H . 34290 1 1226 . 2 2 108 108 VAL HA H 1 3.622 0.000 . . . . . . B 363 VAL HA . 34290 1 1227 . 2 2 108 108 VAL HB H 1 2.148 0.000 . . . . . . B 363 VAL HB . 34290 1 1228 . 2 2 108 108 VAL HG11 H 1 1.082 0.000 . . . . . . B 363 VAL HG11 . 34290 1 1229 . 2 2 108 108 VAL HG12 H 1 1.082 0.000 . . . . . . B 363 VAL HG12 . 34290 1 1230 . 2 2 108 108 VAL HG13 H 1 1.082 0.000 . . . . . . B 363 VAL HG13 . 34290 1 1231 . 2 2 108 108 VAL HG21 H 1 0.762 0.000 . . . . . . B 363 VAL HG21 . 34290 1 1232 . 2 2 108 108 VAL HG22 H 1 0.762 0.000 . . . . . . B 363 VAL HG22 . 34290 1 1233 . 2 2 108 108 VAL HG23 H 1 0.762 0.000 . . . . . . B 363 VAL HG23 . 34290 1 1234 . 2 2 108 108 VAL CA C 13 65.804 0.000 . . . . . . B 363 VAL CA . 34290 1 1235 . 2 2 108 108 VAL CB C 13 31.772 0.000 . . . . . . B 363 VAL CB . 34290 1 1236 . 2 2 108 108 VAL CG1 C 13 22.331 0.000 . . . . . . B 363 VAL CG1 . 34290 1 1237 . 2 2 108 108 VAL CG2 C 13 21.358 0.000 . . . . . . B 363 VAL CG2 . 34290 1 1238 . 2 2 108 108 VAL N N 15 120.476 0.000 . . . . . . B 363 VAL N . 34290 1 1239 . 2 2 109 109 VAL H H 1 8.051 0.000 . . . . . . B 364 VAL H . 34290 1 1240 . 2 2 109 109 VAL HA H 1 3.427 0.000 . . . . . . B 364 VAL HA . 34290 1 1241 . 2 2 109 109 VAL HB H 1 1.889 0.000 . . . . . . B 364 VAL HB . 34290 1 1242 . 2 2 109 109 VAL HG11 H 1 0.860 0.000 . . . . . . B 364 VAL HG11 . 34290 1 1243 . 2 2 109 109 VAL HG12 H 1 0.860 0.000 . . . . . . B 364 VAL HG12 . 34290 1 1244 . 2 2 109 109 VAL HG13 H 1 0.860 0.000 . . . . . . B 364 VAL HG13 . 34290 1 1245 . 2 2 109 109 VAL HG21 H 1 0.683 0.000 . . . . . . B 364 VAL HG21 . 34290 1 1246 . 2 2 109 109 VAL HG22 H 1 0.683 0.000 . . . . . . B 364 VAL HG22 . 34290 1 1247 . 2 2 109 109 VAL HG23 H 1 0.683 0.000 . . . . . . B 364 VAL HG23 . 34290 1 1248 . 2 2 109 109 VAL CA C 13 65.950 0.000 . . . . . . B 364 VAL CA . 34290 1 1249 . 2 2 109 109 VAL CB C 13 31.649 0.000 . . . . . . B 364 VAL CB . 34290 1 1250 . 2 2 109 109 VAL CG1 C 13 24.024 0.000 . . . . . . B 364 VAL CG1 . 34290 1 1251 . 2 2 109 109 VAL CG2 C 13 21.873 0.000 . . . . . . B 364 VAL CG2 . 34290 1 1252 . 2 2 109 109 VAL N N 15 119.835 0.000 . . . . . . B 364 VAL N . 34290 1 1253 . 2 2 110 110 LYS H H 1 8.306 0.000 . . . . . . B 365 LYS H . 34290 1 1254 . 2 2 110 110 LYS HA H 1 3.078 0.000 . . . . . . B 365 LYS HA . 34290 1 1255 . 2 2 110 110 LYS HB2 H 1 0.625 0.000 . . . . . . B 365 LYS HB2 . 34290 1 1256 . 2 2 110 110 LYS HB3 H 1 0.625 0.000 . . . . . . B 365 LYS HB3 . 34290 1 1257 . 2 2 110 110 LYS HG2 H 1 0.556 0.000 . . . . . . B 365 LYS HG2 . 34290 1 1258 . 2 2 110 110 LYS HG3 H 1 0.773 0.000 . . . . . . B 365 LYS HG3 . 34290 1 1259 . 2 2 110 110 LYS HD2 H 1 1.169 0.000 . . . . . . B 365 LYS HD2 . 34290 1 1260 . 2 2 110 110 LYS HD3 H 1 1.169 0.000 . . . . . . B 365 LYS HD3 . 34290 1 1261 . 2 2 110 110 LYS HE2 H 1 2.573 0.000 . . . . . . B 365 LYS HE2 . 34290 1 1262 . 2 2 110 110 LYS HE3 H 1 2.674 0.000 . . . . . . B 365 LYS HE3 . 34290 1 1263 . 2 2 110 110 LYS CA C 13 59.545 0.000 . . . . . . B 365 LYS CA . 34290 1 1264 . 2 2 110 110 LYS CB C 13 30.768 0.000 . . . . . . B 365 LYS CB . 34290 1 1265 . 2 2 110 110 LYS CG C 13 24.106 0.000 . . . . . . B 365 LYS CG . 34290 1 1266 . 2 2 110 110 LYS CD C 13 29.309 0.000 . . . . . . B 365 LYS CD . 34290 1 1267 . 2 2 110 110 LYS CE C 13 41.683 0.000 . . . . . . B 365 LYS CE . 34290 1 1268 . 2 2 110 110 LYS N N 15 119.542 0.000 . . . . . . B 365 LYS N . 34290 1 1269 . 2 2 111 111 LYS H H 1 6.832 0.000 . . . . . . B 366 LYS H . 34290 1 1270 . 2 2 111 111 LYS HA H 1 3.869 0.000 . . . . . . B 366 LYS HA . 34290 1 1271 . 2 2 111 111 LYS HB2 H 1 1.580 0.000 . . . . . . B 366 LYS HB2 . 34290 1 1272 . 2 2 111 111 LYS HB3 H 1 1.580 0.000 . . . . . . B 366 LYS HB3 . 34290 1 1273 . 2 2 111 111 LYS HG2 H 1 1.149 0.000 . . . . . . B 366 LYS HG2 . 34290 1 1274 . 2 2 111 111 LYS HG3 H 1 1.149 0.000 . . . . . . B 366 LYS HG3 . 34290 1 1275 . 2 2 111 111 LYS HD2 H 1 1.518 0.000 . . . . . . B 366 LYS HD2 . 34290 1 1276 . 2 2 111 111 LYS HD3 H 1 1.518 0.000 . . . . . . B 366 LYS HD3 . 34290 1 1277 . 2 2 111 111 LYS HE2 H 1 2.819 0.000 . . . . . . B 366 LYS HE2 . 34290 1 1278 . 2 2 111 111 LYS HE3 H 1 2.819 0.000 . . . . . . B 366 LYS HE3 . 34290 1 1279 . 2 2 111 111 LYS CA C 13 58.188 0.000 . . . . . . B 366 LYS CA . 34290 1 1280 . 2 2 111 111 LYS CB C 13 31.811 0.000 . . . . . . B 366 LYS CB . 34290 1 1281 . 2 2 111 111 LYS CG C 13 24.428 0.000 . . . . . . B 366 LYS CG . 34290 1 1282 . 2 2 111 111 LYS CD C 13 28.981 0.000 . . . . . . B 366 LYS CD . 34290 1 1283 . 2 2 111 111 LYS CE C 13 41.961 0.000 . . . . . . B 366 LYS CE . 34290 1 1284 . 2 2 111 111 LYS N N 15 116.290 0.000 . . . . . . B 366 LYS N . 34290 1 1285 . 2 2 112 112 TYR H H 1 7.478 0.000 . . . . . . B 367 TYR H . 34290 1 1286 . 2 2 112 112 TYR HA H 1 4.294 0.000 . . . . . . B 367 TYR HA . 34290 1 1287 . 2 2 112 112 TYR HB2 H 1 2.884 0.000 . . . . . . B 367 TYR HB2 . 34290 1 1288 . 2 2 112 112 TYR HB3 H 1 3.156 0.000 . . . . . . B 367 TYR HB3 . 34290 1 1289 . 2 2 112 112 TYR HD2 H 1 6.998 0.000 . . . . . . B 367 TYR HD2 . 34290 1 1290 . 2 2 112 112 TYR HE2 H 1 6.656 0.000 . . . . . . B 367 TYR HE2 . 34290 1 1291 . 2 2 112 112 TYR CA C 13 59.090 0.000 . . . . . . B 367 TYR CA . 34290 1 1292 . 2 2 112 112 TYR CB C 13 38.048 0.000 . . . . . . B 367 TYR CB . 34290 1 1293 . 2 2 112 112 TYR CD2 C 13 133.011 0.000 . . . . . . B 367 TYR CD2 . 34290 1 1294 . 2 2 112 112 TYR CE2 C 13 118.096 0.000 . . . . . . B 367 TYR CE2 . 34290 1 1295 . 2 2 112 112 TYR N N 15 118.384 0.000 . . . . . . B 367 TYR N . 34290 1 1296 . 2 2 113 113 LEU H H 1 7.661 0.000 . . . . . . B 368 LEU H . 34290 1 1297 . 2 2 113 113 LEU HA H 1 4.102 0.000 . . . . . . B 368 LEU HA . 34290 1 1298 . 2 2 113 113 LEU HB2 H 1 1.476 0.000 . . . . . . B 368 LEU HB2 . 34290 1 1299 . 2 2 113 113 LEU HB3 H 1 1.585 0.000 . . . . . . B 368 LEU HB3 . 34290 1 1300 . 2 2 113 113 LEU HG H 1 1.677 0.000 . . . . . . B 368 LEU HG . 34290 1 1301 . 2 2 113 113 LEU HD11 H 1 0.788 0.000 . . . . . . B 368 LEU HD11 . 34290 1 1302 . 2 2 113 113 LEU HD12 H 1 0.788 0.000 . . . . . . B 368 LEU HD12 . 34290 1 1303 . 2 2 113 113 LEU HD13 H 1 0.788 0.000 . . . . . . B 368 LEU HD13 . 34290 1 1304 . 2 2 113 113 LEU HD21 H 1 0.809 0.000 . . . . . . B 368 LEU HD21 . 34290 1 1305 . 2 2 113 113 LEU HD22 H 1 0.809 0.000 . . . . . . B 368 LEU HD22 . 34290 1 1306 . 2 2 113 113 LEU HD23 H 1 0.809 0.000 . . . . . . B 368 LEU HD23 . 34290 1 1307 . 2 2 113 113 LEU CA C 13 55.513 0.000 . . . . . . B 368 LEU CA . 34290 1 1308 . 2 2 113 113 LEU CB C 13 42.516 0.000 . . . . . . B 368 LEU CB . 34290 1 1309 . 2 2 113 113 LEU CG C 13 26.590 0.000 . . . . . . B 368 LEU CG . 34290 1 1310 . 2 2 113 113 LEU CD1 C 13 22.503 0.000 . . . . . . B 368 LEU CD1 . 34290 1 1311 . 2 2 113 113 LEU CD2 C 13 25.677 0.000 . . . . . . B 368 LEU CD2 . 34290 1 1312 . 2 2 113 113 LEU N N 15 119.142 0.000 . . . . . . B 368 LEU N . 34290 1 1313 . 2 2 114 114 GLU H H 1 7.692 0.000 . . . . . . B 369 GLU H . 34290 1 1314 . 2 2 114 114 GLU HA H 1 4.145 0.000 . . . . . . B 369 GLU HA . 34290 1 1315 . 2 2 114 114 GLU HB2 H 1 1.844 0.000 . . . . . . B 369 GLU HB2 . 34290 1 1316 . 2 2 114 114 GLU HB3 H 1 1.844 0.000 . . . . . . B 369 GLU HB3 . 34290 1 1317 . 2 2 114 114 GLU HG2 H 1 2.125 0.000 . . . . . . B 369 GLU HG2 . 34290 1 1318 . 2 2 114 114 GLU HG3 H 1 2.235 0.000 . . . . . . B 369 GLU HG3 . 34290 1 1319 . 2 2 114 114 GLU CA C 13 56.355 0.000 . . . . . . B 369 GLU CA . 34290 1 1320 . 2 2 114 114 GLU CB C 13 29.858 0.000 . . . . . . B 369 GLU CB . 34290 1 1321 . 2 2 114 114 GLU CG C 13 36.304 0.000 . . . . . . B 369 GLU CG . 34290 1 1322 . 2 2 114 114 GLU N N 15 119.374 0.000 . . . . . . B 369 GLU N . 34290 1 1323 . 2 2 115 115 ALA H H 1 7.503 0.000 . . . . . . B 370 ALA H . 34290 1 1324 . 2 2 115 115 ALA HA H 1 3.980 0.000 . . . . . . B 370 ALA HA . 34290 1 1325 . 2 2 115 115 ALA HB1 H 1 1.238 0.000 . . . . . . B 370 ALA HB1 . 34290 1 1326 . 2 2 115 115 ALA HB2 H 1 1.238 0.000 . . . . . . B 370 ALA HB2 . 34290 1 1327 . 2 2 115 115 ALA HB3 H 1 1.238 0.000 . . . . . . B 370 ALA HB3 . 34290 1 1328 . 2 2 115 115 ALA CA C 13 53.920 0.000 . . . . . . B 370 ALA CA . 34290 1 1329 . 2 2 115 115 ALA CB C 13 19.975 0.000 . . . . . . B 370 ALA CB . 34290 1 1330 . 2 2 115 115 ALA N N 15 129.50 0.000 . . . . . . B 370 ALA N . 34290 1 stop_ save_