data_17722 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17722 _Entry.Title ; Backbone (1H,13C,15N) chemical shifts for the two tandem Calcium Binding Domains (CBD12) of the Na+/Ca2+ exchanger in the Ca2+-bound state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-20 _Entry.Accession_date 2011-06-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone (1H,15N,13C) chemical shifts of CBD12 in the Ca2+-bound state' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Roberto Salinas . K. . 17722 2 Lei Bruschweiler-Li . . . 17722 3 Eric Johnson . . . 17722 4 Rafael Bruschweiler . . . 17722 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Department of Chemistry&Biochemistry; FSU' . 17722 . . 'National High Magnetic Field Laboratory; FSU' . 17722 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17722 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 373 17722 '15N chemical shifts' 232 17722 '1H chemical shifts' 232 17722 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 . . 2012-02-17 2011-06-20 update BMRB 'update entry citation' 17722 1 . . 2011-08-16 2011-06-20 original author 'original release' 17722 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15764 'Resonance assignments for CBD1 in the free state' 17722 BMRB 17721 'Backbone (1H, 13C, 15N) Chemical Shifts for CBD12 in the free state' 17722 BMRB 7008 'Resonance assignments for CBD2 in the Ca2+-bound state' 17722 BMRB 7009 'Resonance assignments for CBD1 in the Ca2+-bound state' 17722 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17722 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21778234 _Citation.Full_citation . _Citation.Title 'Ca2+ binding alters the interdomain flexibility between the two cytoplasmic calcium-binding domains in the Na+/Ca2+ exchanger.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 37 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 32123 _Citation.Page_last 32131 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Roberto Salinas . K. . 17722 1 2 Lei Bruschweiler-Li . . . 17722 1 3 Eric Johnson . . . 17722 1 4 Rafael Bruschweiler . . . 17722 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CBD12 17722 1 NCX 17722 1 'Sodium-Calcium Exchanger' 17722 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17722 _Assembly.ID 1 _Assembly.Name CBD12 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 32916.169 _Assembly.Enzyme_commission_number . _Assembly.Details 'Monomeric protein' _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 CBD12 1 $CBD12 A . yes native no no . . . 17722 1 2 'Calcium ion' 2 $CA A . no native no no . . . 17722 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2DPK . . X-ray 2.5 'CBD1 in the Ca2+-bound state' . 17722 1 yes PDB 2FWS . . 'solution NMR' . 'CBD1 in the Ca2+-bound state' . 17722 1 yes PDB 2FWU . . 'solution NMR' . 'CBD2 in the Ca2+-bound state' . 17722 1 yes PDB 2QVK . . X-ray 1.45 'CBD2 in the Apo state' . 17722 1 yes PDB 2QVM . . X-ray 1.7 'CBD2 in the Ca2+-bound state' . 17722 1 yes PDB 3E9U . . X-ray 2.5 'CBD2 in the Apo state' 'sequence from Drosophila melanogaster' 17722 1 yes PDB 3GIN . . X-ray 2.4 'CBD1 E54K in the Ca2+-bound state' . 17722 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Na+ Ca2+ exchanger' 17722 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBD12 _Entity.Sf_category entity _Entity.Sf_framecode CBD12 _Entity.Entry_ID 17722 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CBD12 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSHHHHHHVSKIFFEQGTYQ CLENCGTVALTIIRRGGDLT NTVFVDFRTEDGTANAGSDY EFTEGTVVFKPGETQKEIRV GIIDDDIFEEDENFLVHLSN VKVSSEASEDGILEANHVSA LACLGSPSTATVTIFDDDHA GIFTFEEPVTHVSESIGIME VKVLRTSGARGNVIVPYKTI EGTARGGGEDFEDTCGELEF QNDEIVKTISVKVIDDEEYE KNKTFFLEIGEPRLVEMSEK KGGFTITEEYDDKQPLTSKE EEERRIAEMGRPILGEHTKL EVIIEESYEFKSTVD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 371-657 from the NCX1 AD splice variant expressed as an eight-residue His-tag fusion' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 295 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment CBD12 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes SP P23685 . NAC1_CANFA . . . . . . . . . . . . . . 17722 1 2 no BMRB 17721 . CBD12 . . . . . 100.00 295 100.00 100.00 0.00e+00 . . . . 17722 1 3 no PDB 3US9 . "Crystal Structure Of The Ncx1 Intracellular Tandem Calcium Binding Domains(Cbd12)" . . . . . 100.00 295 99.66 100.00 0.00e+00 . . . . 17722 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Sodium-Calcium Exchanger' 17722 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 363 MET . 17722 1 2 364 SER . 17722 1 3 365 HIS . 17722 1 4 366 HIS . 17722 1 5 367 HIS . 17722 1 6 368 HIS . 17722 1 7 369 HIS . 17722 1 8 370 HIS . 17722 1 9 371 VAL . 17722 1 10 372 SER . 17722 1 11 373 LYS . 17722 1 12 374 ILE . 17722 1 13 375 PHE . 17722 1 14 376 PHE . 17722 1 15 377 GLU . 17722 1 16 378 GLN . 17722 1 17 379 GLY . 17722 1 18 380 THR . 17722 1 19 381 TYR . 17722 1 20 382 GLN . 17722 1 21 383 CYS . 17722 1 22 384 LEU . 17722 1 23 385 GLU . 17722 1 24 386 ASN . 17722 1 25 387 CYS . 17722 1 26 388 GLY . 17722 1 27 389 THR . 17722 1 28 390 VAL . 17722 1 29 391 ALA . 17722 1 30 392 LEU . 17722 1 31 393 THR . 17722 1 32 394 ILE . 17722 1 33 395 ILE . 17722 1 34 396 ARG . 17722 1 35 397 ARG . 17722 1 36 398 GLY . 17722 1 37 399 GLY . 17722 1 38 400 ASP . 17722 1 39 401 LEU . 17722 1 40 402 THR . 17722 1 41 403 ASN . 17722 1 42 404 THR . 17722 1 43 405 VAL . 17722 1 44 406 PHE . 17722 1 45 407 VAL . 17722 1 46 408 ASP . 17722 1 47 409 PHE . 17722 1 48 410 ARG . 17722 1 49 411 THR . 17722 1 50 412 GLU . 17722 1 51 413 ASP . 17722 1 52 414 GLY . 17722 1 53 415 THR . 17722 1 54 416 ALA . 17722 1 55 417 ASN . 17722 1 56 418 ALA . 17722 1 57 419 GLY . 17722 1 58 420 SER . 17722 1 59 421 ASP . 17722 1 60 422 TYR . 17722 1 61 423 GLU . 17722 1 62 424 PHE . 17722 1 63 425 THR . 17722 1 64 426 GLU . 17722 1 65 427 GLY . 17722 1 66 428 THR . 17722 1 67 429 VAL . 17722 1 68 430 VAL . 17722 1 69 431 PHE . 17722 1 70 432 LYS . 17722 1 71 433 PRO . 17722 1 72 434 GLY . 17722 1 73 435 GLU . 17722 1 74 436 THR . 17722 1 75 437 GLN . 17722 1 76 438 LYS . 17722 1 77 439 GLU . 17722 1 78 440 ILE . 17722 1 79 441 ARG . 17722 1 80 442 VAL . 17722 1 81 443 GLY . 17722 1 82 444 ILE . 17722 1 83 445 ILE . 17722 1 84 446 ASP . 17722 1 85 447 ASP . 17722 1 86 448 ASP . 17722 1 87 449 ILE . 17722 1 88 450 PHE . 17722 1 89 451 GLU . 17722 1 90 452 GLU . 17722 1 91 453 ASP . 17722 1 92 454 GLU . 17722 1 93 455 ASN . 17722 1 94 456 PHE . 17722 1 95 457 LEU . 17722 1 96 458 VAL . 17722 1 97 459 HIS . 17722 1 98 460 LEU . 17722 1 99 461 SER . 17722 1 100 462 ASN . 17722 1 101 463 VAL . 17722 1 102 464 LYS . 17722 1 103 465 VAL . 17722 1 104 466 SER . 17722 1 105 467 SER . 17722 1 106 468 GLU . 17722 1 107 469 ALA . 17722 1 108 470 SER . 17722 1 109 471 GLU . 17722 1 110 472 ASP . 17722 1 111 473 GLY . 17722 1 112 474 ILE . 17722 1 113 475 LEU . 17722 1 114 476 GLU . 17722 1 115 477 ALA . 17722 1 116 478 ASN . 17722 1 117 479 HIS . 17722 1 118 480 VAL . 17722 1 119 481 SER . 17722 1 120 482 ALA . 17722 1 121 483 LEU . 17722 1 122 484 ALA . 17722 1 123 485 CYS . 17722 1 124 486 LEU . 17722 1 125 487 GLY . 17722 1 126 488 SER . 17722 1 127 489 PRO . 17722 1 128 490 SER . 17722 1 129 491 THR . 17722 1 130 492 ALA . 17722 1 131 493 THR . 17722 1 132 494 VAL . 17722 1 133 495 THR . 17722 1 134 496 ILE . 17722 1 135 497 PHE . 17722 1 136 498 ASP . 17722 1 137 499 ASP . 17722 1 138 500 ASP . 17722 1 139 501 HIS . 17722 1 140 502 ALA . 17722 1 141 503 GLY . 17722 1 142 504 ILE . 17722 1 143 505 PHE . 17722 1 144 506 THR . 17722 1 145 507 PHE . 17722 1 146 508 GLU . 17722 1 147 509 GLU . 17722 1 148 510 PRO . 17722 1 149 511 VAL . 17722 1 150 512 THR . 17722 1 151 513 HIS . 17722 1 152 514 VAL . 17722 1 153 515 SER . 17722 1 154 516 GLU . 17722 1 155 517 SER . 17722 1 156 518 ILE . 17722 1 157 519 GLY . 17722 1 158 520 ILE . 17722 1 159 521 MET . 17722 1 160 522 GLU . 17722 1 161 523 VAL . 17722 1 162 524 LYS . 17722 1 163 525 VAL . 17722 1 164 526 LEU . 17722 1 165 527 ARG . 17722 1 166 528 THR . 17722 1 167 529 SER . 17722 1 168 530 GLY . 17722 1 169 531 ALA . 17722 1 170 532 ARG . 17722 1 171 533 GLY . 17722 1 172 534 ASN . 17722 1 173 535 VAL . 17722 1 174 536 ILE . 17722 1 175 537 VAL . 17722 1 176 538 PRO . 17722 1 177 539 TYR . 17722 1 178 540 LYS . 17722 1 179 541 THR . 17722 1 180 542 ILE . 17722 1 181 543 GLU . 17722 1 182 544 GLY . 17722 1 183 545 THR . 17722 1 184 546 ALA . 17722 1 185 547 ARG . 17722 1 186 548 GLY . 17722 1 187 549 GLY . 17722 1 188 550 GLY . 17722 1 189 551 GLU . 17722 1 190 552 ASP . 17722 1 191 553 PHE . 17722 1 192 554 GLU . 17722 1 193 555 ASP . 17722 1 194 556 THR . 17722 1 195 557 CYS . 17722 1 196 558 GLY . 17722 1 197 559 GLU . 17722 1 198 560 LEU . 17722 1 199 561 GLU . 17722 1 200 562 PHE . 17722 1 201 563 GLN . 17722 1 202 564 ASN . 17722 1 203 565 ASP . 17722 1 204 566 GLU . 17722 1 205 567 ILE . 17722 1 206 568 VAL . 17722 1 207 569 LYS . 17722 1 208 570 THR . 17722 1 209 571 ILE . 17722 1 210 572 SER . 17722 1 211 573 VAL . 17722 1 212 574 LYS . 17722 1 213 575 VAL . 17722 1 214 576 ILE . 17722 1 215 577 ASP . 17722 1 216 578 ASP . 17722 1 217 579 GLU . 17722 1 218 580 GLU . 17722 1 219 581 TYR . 17722 1 220 582 GLU . 17722 1 221 583 LYS . 17722 1 222 584 ASN . 17722 1 223 585 LYS . 17722 1 224 586 THR . 17722 1 225 587 PHE . 17722 1 226 588 PHE . 17722 1 227 589 LEU . 17722 1 228 590 GLU . 17722 1 229 591 ILE . 17722 1 230 592 GLY . 17722 1 231 593 GLU . 17722 1 232 594 PRO . 17722 1 233 595 ARG . 17722 1 234 596 LEU . 17722 1 235 597 VAL . 17722 1 236 598 GLU . 17722 1 237 599 MET . 17722 1 238 600 SER . 17722 1 239 601 GLU . 17722 1 240 602 LYS . 17722 1 241 603 LYS . 17722 1 242 604 GLY . 17722 1 243 605 GLY . 17722 1 244 606 PHE . 17722 1 245 607 THR . 17722 1 246 608 ILE . 17722 1 247 609 THR . 17722 1 248 610 GLU . 17722 1 249 611 GLU . 17722 1 250 612 TYR . 17722 1 251 613 ASP . 17722 1 252 614 ASP . 17722 1 253 615 LYS . 17722 1 254 616 GLN . 17722 1 255 617 PRO . 17722 1 256 618 LEU . 17722 1 257 619 THR . 17722 1 258 620 SER . 17722 1 259 621 LYS . 17722 1 260 622 GLU . 17722 1 261 623 GLU . 17722 1 262 624 GLU . 17722 1 263 625 GLU . 17722 1 264 626 ARG . 17722 1 265 627 ARG . 17722 1 266 628 ILE . 17722 1 267 629 ALA . 17722 1 268 630 GLU . 17722 1 269 631 MET . 17722 1 270 632 GLY . 17722 1 271 633 ARG . 17722 1 272 634 PRO . 17722 1 273 635 ILE . 17722 1 274 636 LEU . 17722 1 275 637 GLY . 17722 1 276 638 GLU . 17722 1 277 639 HIS . 17722 1 278 640 THR . 17722 1 279 641 LYS . 17722 1 280 642 LEU . 17722 1 281 643 GLU . 17722 1 282 644 VAL . 17722 1 283 645 ILE . 17722 1 284 646 ILE . 17722 1 285 647 GLU . 17722 1 286 648 GLU . 17722 1 287 649 SER . 17722 1 288 650 TYR . 17722 1 289 651 GLU . 17722 1 290 652 PHE . 17722 1 291 653 LYS . 17722 1 292 654 SER . 17722 1 293 655 THR . 17722 1 294 656 VAL . 17722 1 295 657 ASP . 17722 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17722 1 . SER 2 2 17722 1 . HIS 3 3 17722 1 . HIS 4 4 17722 1 . HIS 5 5 17722 1 . HIS 6 6 17722 1 . HIS 7 7 17722 1 . HIS 8 8 17722 1 . VAL 9 9 17722 1 . SER 10 10 17722 1 . LYS 11 11 17722 1 . ILE 12 12 17722 1 . PHE 13 13 17722 1 . PHE 14 14 17722 1 . GLU 15 15 17722 1 . GLN 16 16 17722 1 . GLY 17 17 17722 1 . THR 18 18 17722 1 . TYR 19 19 17722 1 . GLN 20 20 17722 1 . CYS 21 21 17722 1 . LEU 22 22 17722 1 . GLU 23 23 17722 1 . ASN 24 24 17722 1 . CYS 25 25 17722 1 . GLY 26 26 17722 1 . THR 27 27 17722 1 . VAL 28 28 17722 1 . ALA 29 29 17722 1 . LEU 30 30 17722 1 . THR 31 31 17722 1 . ILE 32 32 17722 1 . ILE 33 33 17722 1 . ARG 34 34 17722 1 . ARG 35 35 17722 1 . GLY 36 36 17722 1 . GLY 37 37 17722 1 . ASP 38 38 17722 1 . LEU 39 39 17722 1 . THR 40 40 17722 1 . ASN 41 41 17722 1 . THR 42 42 17722 1 . VAL 43 43 17722 1 . PHE 44 44 17722 1 . VAL 45 45 17722 1 . ASP 46 46 17722 1 . PHE 47 47 17722 1 . ARG 48 48 17722 1 . THR 49 49 17722 1 . GLU 50 50 17722 1 . ASP 51 51 17722 1 . GLY 52 52 17722 1 . THR 53 53 17722 1 . ALA 54 54 17722 1 . ASN 55 55 17722 1 . ALA 56 56 17722 1 . GLY 57 57 17722 1 . SER 58 58 17722 1 . ASP 59 59 17722 1 . TYR 60 60 17722 1 . GLU 61 61 17722 1 . PHE 62 62 17722 1 . THR 63 63 17722 1 . GLU 64 64 17722 1 . GLY 65 65 17722 1 . THR 66 66 17722 1 . VAL 67 67 17722 1 . VAL 68 68 17722 1 . PHE 69 69 17722 1 . LYS 70 70 17722 1 . PRO 71 71 17722 1 . GLY 72 72 17722 1 . GLU 73 73 17722 1 . THR 74 74 17722 1 . GLN 75 75 17722 1 . LYS 76 76 17722 1 . GLU 77 77 17722 1 . ILE 78 78 17722 1 . ARG 79 79 17722 1 . VAL 80 80 17722 1 . GLY 81 81 17722 1 . ILE 82 82 17722 1 . ILE 83 83 17722 1 . ASP 84 84 17722 1 . ASP 85 85 17722 1 . ASP 86 86 17722 1 . ILE 87 87 17722 1 . PHE 88 88 17722 1 . GLU 89 89 17722 1 . GLU 90 90 17722 1 . ASP 91 91 17722 1 . GLU 92 92 17722 1 . ASN 93 93 17722 1 . PHE 94 94 17722 1 . LEU 95 95 17722 1 . VAL 96 96 17722 1 . HIS 97 97 17722 1 . LEU 98 98 17722 1 . SER 99 99 17722 1 . ASN 100 100 17722 1 . VAL 101 101 17722 1 . LYS 102 102 17722 1 . VAL 103 103 17722 1 . SER 104 104 17722 1 . SER 105 105 17722 1 . GLU 106 106 17722 1 . ALA 107 107 17722 1 . SER 108 108 17722 1 . GLU 109 109 17722 1 . ASP 110 110 17722 1 . GLY 111 111 17722 1 . ILE 112 112 17722 1 . LEU 113 113 17722 1 . GLU 114 114 17722 1 . ALA 115 115 17722 1 . ASN 116 116 17722 1 . HIS 117 117 17722 1 . VAL 118 118 17722 1 . SER 119 119 17722 1 . ALA 120 120 17722 1 . LEU 121 121 17722 1 . ALA 122 122 17722 1 . CYS 123 123 17722 1 . LEU 124 124 17722 1 . GLY 125 125 17722 1 . SER 126 126 17722 1 . PRO 127 127 17722 1 . SER 128 128 17722 1 . THR 129 129 17722 1 . ALA 130 130 17722 1 . THR 131 131 17722 1 . VAL 132 132 17722 1 . THR 133 133 17722 1 . ILE 134 134 17722 1 . PHE 135 135 17722 1 . ASP 136 136 17722 1 . ASP 137 137 17722 1 . ASP 138 138 17722 1 . HIS 139 139 17722 1 . ALA 140 140 17722 1 . GLY 141 141 17722 1 . ILE 142 142 17722 1 . PHE 143 143 17722 1 . THR 144 144 17722 1 . PHE 145 145 17722 1 . GLU 146 146 17722 1 . GLU 147 147 17722 1 . PRO 148 148 17722 1 . VAL 149 149 17722 1 . THR 150 150 17722 1 . HIS 151 151 17722 1 . VAL 152 152 17722 1 . SER 153 153 17722 1 . GLU 154 154 17722 1 . SER 155 155 17722 1 . ILE 156 156 17722 1 . GLY 157 157 17722 1 . ILE 158 158 17722 1 . MET 159 159 17722 1 . GLU 160 160 17722 1 . VAL 161 161 17722 1 . LYS 162 162 17722 1 . VAL 163 163 17722 1 . LEU 164 164 17722 1 . ARG 165 165 17722 1 . THR 166 166 17722 1 . SER 167 167 17722 1 . GLY 168 168 17722 1 . ALA 169 169 17722 1 . ARG 170 170 17722 1 . GLY 171 171 17722 1 . ASN 172 172 17722 1 . VAL 173 173 17722 1 . ILE 174 174 17722 1 . VAL 175 175 17722 1 . PRO 176 176 17722 1 . TYR 177 177 17722 1 . LYS 178 178 17722 1 . THR 179 179 17722 1 . ILE 180 180 17722 1 . GLU 181 181 17722 1 . GLY 182 182 17722 1 . THR 183 183 17722 1 . ALA 184 184 17722 1 . ARG 185 185 17722 1 . GLY 186 186 17722 1 . GLY 187 187 17722 1 . GLY 188 188 17722 1 . GLU 189 189 17722 1 . ASP 190 190 17722 1 . PHE 191 191 17722 1 . GLU 192 192 17722 1 . ASP 193 193 17722 1 . THR 194 194 17722 1 . CYS 195 195 17722 1 . GLY 196 196 17722 1 . GLU 197 197 17722 1 . LEU 198 198 17722 1 . GLU 199 199 17722 1 . PHE 200 200 17722 1 . GLN 201 201 17722 1 . ASN 202 202 17722 1 . ASP 203 203 17722 1 . GLU 204 204 17722 1 . ILE 205 205 17722 1 . VAL 206 206 17722 1 . LYS 207 207 17722 1 . THR 208 208 17722 1 . ILE 209 209 17722 1 . SER 210 210 17722 1 . VAL 211 211 17722 1 . LYS 212 212 17722 1 . VAL 213 213 17722 1 . ILE 214 214 17722 1 . ASP 215 215 17722 1 . ASP 216 216 17722 1 . GLU 217 217 17722 1 . GLU 218 218 17722 1 . TYR 219 219 17722 1 . GLU 220 220 17722 1 . LYS 221 221 17722 1 . ASN 222 222 17722 1 . LYS 223 223 17722 1 . THR 224 224 17722 1 . PHE 225 225 17722 1 . PHE 226 226 17722 1 . LEU 227 227 17722 1 . GLU 228 228 17722 1 . ILE 229 229 17722 1 . GLY 230 230 17722 1 . GLU 231 231 17722 1 . PRO 232 232 17722 1 . ARG 233 233 17722 1 . LEU 234 234 17722 1 . VAL 235 235 17722 1 . GLU 236 236 17722 1 . MET 237 237 17722 1 . SER 238 238 17722 1 . GLU 239 239 17722 1 . LYS 240 240 17722 1 . LYS 241 241 17722 1 . GLY 242 242 17722 1 . GLY 243 243 17722 1 . PHE 244 244 17722 1 . THR 245 245 17722 1 . ILE 246 246 17722 1 . THR 247 247 17722 1 . GLU 248 248 17722 1 . GLU 249 249 17722 1 . TYR 250 250 17722 1 . ASP 251 251 17722 1 . ASP 252 252 17722 1 . LYS 253 253 17722 1 . GLN 254 254 17722 1 . PRO 255 255 17722 1 . LEU 256 256 17722 1 . THR 257 257 17722 1 . SER 258 258 17722 1 . LYS 259 259 17722 1 . GLU 260 260 17722 1 . GLU 261 261 17722 1 . GLU 262 262 17722 1 . GLU 263 263 17722 1 . ARG 264 264 17722 1 . ARG 265 265 17722 1 . ILE 266 266 17722 1 . ALA 267 267 17722 1 . GLU 268 268 17722 1 . MET 269 269 17722 1 . GLY 270 270 17722 1 . ARG 271 271 17722 1 . PRO 272 272 17722 1 . ILE 273 273 17722 1 . LEU 274 274 17722 1 . GLY 275 275 17722 1 . GLU 276 276 17722 1 . HIS 277 277 17722 1 . THR 278 278 17722 1 . LYS 279 279 17722 1 . LEU 280 280 17722 1 . GLU 281 281 17722 1 . VAL 282 282 17722 1 . ILE 283 283 17722 1 . ILE 284 284 17722 1 . GLU 285 285 17722 1 . GLU 286 286 17722 1 . SER 287 287 17722 1 . TYR 288 288 17722 1 . GLU 289 289 17722 1 . PHE 290 290 17722 1 . LYS 291 291 17722 1 . SER 292 292 17722 1 . THR 293 293 17722 1 . VAL 294 294 17722 1 . ASP 295 295 17722 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 17722 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 17722 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17722 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CBD12 . 9615 organism . 'Canis familiaris' dogs . . Eukaryota Metazoa Canis familiaris . . . . . . . . . . . . . . . . 'Sodium Calcium Exchanger 1' . 'AD splice variant' . . 17722 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 17722 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CBD12 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET23b . . . . . . 17722 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 17722 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic No _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 22 17:31:49 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 17722 CA [Ca++] SMILES CACTVS 3.341 17722 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 17722 CA [Ca+2] SMILES ACDLabs 10.04 17722 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 17722 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17722 CA InChI=1S/Ca/q+2 InChI InChI 1.03 17722 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 17722 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17722 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17722 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17722 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM CBD12 in 20mM Hepes pH 7.0, 80 mM NaCl, 20 mM CaCl2, 20 mM Beta-mercaptoethanol' _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 CBD12 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $CBD12 . . 0.5 . . mM 0.1 . . . 17722 1 2 H2O 'natural abundance' . . . . . . 90.0 . . % . . . . 17722 1 3 D2O 'natural abundance' . . . . . . 10.0 . . % . . . . 17722 1 4 hepes 'natural abundance' . . . . . . 20.0 . . mM . . . . 17722 1 5 NaCl 'natural abundance' . . . . . . 80.0 . . mM . . . . 17722 1 6 CaCl2 'natural abundance' . . . . . . 20.0 . . mM . . . . 17722 1 7 Beta-mercaptoethanol 'natural abundance' . . . . . . 20.0 . . mM . . . . 17722 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17722 _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' 0.12 0.1 M 17722 1 pH 7 1 pH 17722 1 pressure 1 . atm 17722 1 temperature 306 2 K 17722 1 stop_ save_ ############################ # Computer software used # ############################ save_Analysis_CCPN _Software.Sf_category software _Software.Sf_framecode Analysis_CCPN _Software.Entry_ID 17722 _Software.ID 1 _Software.Name Analysis_CCPN _Software.Version 2.1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 17722 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17722 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17722 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17722 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 17722 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 17722 _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_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17722 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17722 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17722 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17722 1 5 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17722 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17722 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.642 na indirect 0.251449530 . . . . . . . . . 17722 1 H 1 water protons . . . . ppm 4.642 internal direct 1.000000000 . . . . . . . . . 17722 1 N 15 water protons . . . . ppm 4.642 na indirect 0.101329118 . . . . . . . . . 17722 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17722 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 17722 1 2 '3D HN(CO)CA' . . . 17722 1 3 '3D HNCO' . . . 17722 1 4 '3D HN(CA)CO' . . . 17722 1 5 '3D HN(CO)CACB' . . . 17722 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'amide protons' 1 45 10 17722 1 'TROSY offset' 'amide nitrogens' 15 45 10 17722 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 14 14 PHE H H 1 8.440 . . . . . . . 376 F HN . 17722 1 2 . 1 1 14 14 PHE C C 13 176.216 . . . . . . . 376 F C . 17722 1 3 . 1 1 14 14 PHE CA C 13 59.169 . . . . . . . 376 F CA . 17722 1 4 . 1 1 14 14 PHE N N 15 117.140 . . . . . . . 376 F N . 17722 1 5 . 1 1 15 15 GLU H H 1 8.734 . . . . . . . 377 E HN . 17722 1 6 . 1 1 15 15 GLU C C 13 176.062 . . . . . . . 377 E C . 17722 1 7 . 1 1 15 15 GLU CA C 13 58.663 . . . . . . . 377 E CA . 17722 1 8 . 1 1 15 15 GLU CB C 13 29.854 . . . . . . . 377 E CB . 17722 1 9 . 1 1 15 15 GLU N N 15 120.166 . . . . . . . 377 E N . 17722 1 10 . 1 1 16 16 GLN H H 1 7.256 . . . . . . . 378 Q HN . 17722 1 11 . 1 1 16 16 GLN C C 13 173.676 . . . . . . . 378 Q C . 17722 1 12 . 1 1 16 16 GLN CA C 13 52.640 . . . . . . . 378 Q CA . 17722 1 13 . 1 1 16 16 GLN N N 15 110.010 . . . . . . . 378 Q N . 17722 1 14 . 1 1 17 17 GLY H H 1 8.276 . . . . . . . 379 G HN . 17722 1 15 . 1 1 17 17 GLY C C 13 173.978 . . . . . . . 379 G C . 17722 1 16 . 1 1 17 17 GLY CA C 13 44.622 . . . . . . . 379 G CA . 17722 1 17 . 1 1 17 17 GLY N N 15 102.928 . . . . . . . 379 G N . 17722 1 18 . 1 1 18 18 THR H H 1 7.014 . . . . . . . 380 T HN . 17722 1 19 . 1 1 18 18 THR C C 13 171.856 . . . . . . . 380 T C . 17722 1 20 . 1 1 18 18 THR CA C 13 58.778 . . . . . . . 380 T CA . 17722 1 21 . 1 1 18 18 THR CB C 13 71.015 . . . . . . . 380 T CB . 17722 1 22 . 1 1 18 18 THR N N 15 111.221 . . . . . . . 380 T N . 17722 1 23 . 1 1 19 19 TYR H H 1 8.445 . . . . . . . 381 Y HN . 17722 1 24 . 1 1 19 19 TYR C C 13 174.095 . . . . . . . 381 Y C . 17722 1 25 . 1 1 19 19 TYR CA C 13 56.858 . . . . . . . 381 Y CA . 17722 1 26 . 1 1 19 19 TYR N N 15 121.199 . . . . . . . 381 Y N . 17722 1 27 . 1 1 20 20 GLN H H 1 8.483 . . . . . . . 382 Q HN . 17722 1 28 . 1 1 20 20 GLN C C 13 174.436 . . . . . . . 382 Q C . 17722 1 29 . 1 1 20 20 GLN CA C 13 53.636 . . . . . . . 382 Q CA . 17722 1 30 . 1 1 20 20 GLN N N 15 118.339 . . . . . . . 382 Q N . 17722 1 31 . 1 1 21 21 CYS H H 1 8.601 . . . . . . . 383 C HN . 17722 1 32 . 1 1 21 21 CYS C C 13 171.169 . . . . . . . 383 C C . 17722 1 33 . 1 1 21 21 CYS CA C 13 55.052 . . . . . . . 383 C CA . 17722 1 34 . 1 1 21 21 CYS N N 15 116.238 . . . . . . . 383 C N . 17722 1 35 . 1 1 22 22 LEU H H 1 8.357 . . . . . . . 384 L HN . 17722 1 36 . 1 1 22 22 LEU C C 13 179.964 . . . . . . . 384 L C . 17722 1 37 . 1 1 22 22 LEU CA C 13 53.306 . . . . . . . 384 L CA . 17722 1 38 . 1 1 22 22 LEU N N 15 121.792 . . . . . . . 384 L N . 17722 1 39 . 1 1 23 23 GLU H H 1 8.090 . . . . . . . 385 E HN . 17722 1 40 . 1 1 23 23 GLU C C 13 174.413 . . . . . . . 385 E C . 17722 1 41 . 1 1 23 23 GLU CA C 13 58.296 . . . . . . . 385 E CA . 17722 1 42 . 1 1 23 23 GLU N N 15 119.760 . . . . . . . 385 E N . 17722 1 43 . 1 1 24 24 ASN H H 1 7.020 . . . . . . . 386 N HN . 17722 1 44 . 1 1 24 24 ASN C C 13 176.973 . . . . . . . 386 N C . 17722 1 45 . 1 1 24 24 ASN CA C 13 51.961 . . . . . . . 386 N CA . 17722 1 46 . 1 1 24 24 ASN N N 15 110.871 . . . . . . . 386 N N . 17722 1 47 . 1 1 25 25 CYS H H 1 7.389 . . . . . . . 387 C HN . 17722 1 48 . 1 1 25 25 CYS C C 13 175.532 . . . . . . . 387 C C . 17722 1 49 . 1 1 25 25 CYS CA C 13 59.169 . . . . . . . 387 C CA . 17722 1 50 . 1 1 25 25 CYS N N 15 115.388 . . . . . . . 387 C N . 17722 1 51 . 1 1 26 26 GLY H H 1 9.117 . . . . . . . 388 G HN . 17722 1 52 . 1 1 26 26 GLY CA C 13 46.246 . . . . . . . 388 G CA . 17722 1 53 . 1 1 26 26 GLY N N 15 117.392 . . . . . . . 388 G N . 17722 1 54 . 1 1 27 27 THR H H 1 7.667 . . . . . . . 389 T HN . 17722 1 55 . 1 1 27 27 THR C C 13 172.258 . . . . . . . 389 T C . 17722 1 56 . 1 1 27 27 THR CA C 13 59.188 . . . . . . . 389 T CA . 17722 1 57 . 1 1 27 27 THR N N 15 114.041 . . . . . . . 389 T N . 17722 1 58 . 1 1 28 28 VAL H H 1 8.551 . . . . . . . 390 V HN . 17722 1 59 . 1 1 28 28 VAL C C 13 171.603 . . . . . . . 390 V C . 17722 1 60 . 1 1 28 28 VAL CA C 13 58.204 . . . . . . . 390 V CA . 17722 1 61 . 1 1 28 28 VAL N N 15 121.641 . . . . . . . 390 V N . 17722 1 62 . 1 1 29 29 ALA H H 1 7.859 . . . . . . . 391 A HN . 17722 1 63 . 1 1 29 29 ALA N N 15 129.057 . . . . . . . 391 A N . 17722 1 64 . 1 1 35 35 ARG H H 1 8.749 . . . . . . . 397 R HN . 17722 1 65 . 1 1 35 35 ARG C C 13 175.787 . . . . . . . 397 R C . 17722 1 66 . 1 1 35 35 ARG CA C 13 54.725 . . . . . . . 397 R CA . 17722 1 67 . 1 1 35 35 ARG N N 15 126.359 . . . . . . . 397 R N . 17722 1 68 . 1 1 36 36 GLY H H 1 8.718 . . . . . . . 398 G HN . 17722 1 69 . 1 1 36 36 GLY C C 13 173.214 . . . . . . . 398 G C . 17722 1 70 . 1 1 36 36 GLY CA C 13 43.283 . . . . . . . 398 G CA . 17722 1 71 . 1 1 36 36 GLY N N 15 115.783 . . . . . . . 398 G N . 17722 1 72 . 1 1 37 37 GLY H H 1 7.947 . . . . . . . 399 G HN . 17722 1 73 . 1 1 37 37 GLY C C 13 172.394 . . . . . . . 399 G C . 17722 1 74 . 1 1 37 37 GLY CA C 13 44.826 . . . . . . . 399 G CA . 17722 1 75 . 1 1 37 37 GLY N N 15 105.927 . . . . . . . 399 G N . 17722 1 76 . 1 1 38 38 ASP H H 1 8.298 . . . . . . . 400 D HN . 17722 1 77 . 1 1 38 38 ASP N N 15 120.098 . . . . . . . 400 D N . 17722 1 78 . 1 1 41 41 ASN H H 1 6.829 . . . . . . . 403 N HN . 17722 1 79 . 1 1 41 41 ASN C C 13 174.570 . . . . . . . 403 N C . 17722 1 80 . 1 1 41 41 ASN CA C 13 52.186 . . . . . . . 403 N CA . 17722 1 81 . 1 1 41 41 ASN N N 15 117.617 . . . . . . . 403 N N . 17722 1 82 . 1 1 42 42 THR H H 1 8.261 . . . . . . . 404 T HN . 17722 1 83 . 1 1 42 42 THR CA C 13 62.006 . . . . . . . 404 T CA . 17722 1 84 . 1 1 42 42 THR N N 15 119.782 . . . . . . . 404 T N . 17722 1 85 . 1 1 46 46 ASP H H 1 8.519 . . . . . . . 408 D HN . 17722 1 86 . 1 1 46 46 ASP N N 15 127.973 . . . . . . . 408 D N . 17722 1 87 . 1 1 51 51 ASP H H 1 8.864 . . . . . . . 413 D HN . 17722 1 88 . 1 1 51 51 ASP C C 13 177.026 . . . . . . . 413 D C . 17722 1 89 . 1 1 51 51 ASP CA C 13 56.384 . . . . . . . 413 D CA . 17722 1 90 . 1 1 51 51 ASP N N 15 124.843 . . . . . . . 413 D N . 17722 1 91 . 1 1 52 52 GLY H H 1 7.280 . . . . . . . 414 G HN . 17722 1 92 . 1 1 52 52 GLY CA C 13 45.871 . . . . . . . 414 G CA . 17722 1 93 . 1 1 52 52 GLY N N 15 110.617 . . . . . . . 414 G N . 17722 1 94 . 1 1 54 54 ALA H H 1 9.094 . . . . . . . 416 A HN . 17722 1 95 . 1 1 54 54 ALA CA C 13 50.012 . . . . . . . 416 A CA . 17722 1 96 . 1 1 54 54 ALA N N 15 124.406 . . . . . . . 416 A N . 17722 1 97 . 1 1 55 55 ASN H H 1 9.833 . . . . . . . 417 N HN . 17722 1 98 . 1 1 55 55 ASN CA C 13 52.321 . . . . . . . 417 N CA . 17722 1 99 . 1 1 55 55 ASN N N 15 117.577 . . . . . . . 417 N N . 17722 1 100 . 1 1 56 56 ALA H H 1 9.876 . . . . . . . 418 A HN . 17722 1 101 . 1 1 56 56 ALA C C 13 179.110 . . . . . . . 418 A C . 17722 1 102 . 1 1 56 56 ALA CA C 13 51.501 . . . . . . . 418 A CA . 17722 1 103 . 1 1 56 56 ALA N N 15 134.034 . . . . . . . 418 A N . 17722 1 104 . 1 1 57 57 GLY H H 1 8.575 . . . . . . . 419 G HN . 17722 1 105 . 1 1 57 57 GLY C C 13 173.288 . . . . . . . 419 G C . 17722 1 106 . 1 1 57 57 GLY CA C 13 44.777 . . . . . . . 419 G CA . 17722 1 107 . 1 1 57 57 GLY N N 15 112.439 . . . . . . . 419 G N . 17722 1 108 . 1 1 58 58 SER H H 1 7.145 . . . . . . . 420 S HN . 17722 1 109 . 1 1 58 58 SER CA C 13 58.632 . . . . . . . 420 S CA . 17722 1 110 . 1 1 58 58 SER N N 15 112.452 . . . . . . . 420 S N . 17722 1 111 . 1 1 59 59 ASP H H 1 8.861 . . . . . . . 421 D HN . 17722 1 112 . 1 1 59 59 ASP C C 13 175.798 . . . . . . . 421 D C . 17722 1 113 . 1 1 59 59 ASP CA C 13 54.410 . . . . . . . 421 D CA . 17722 1 114 . 1 1 59 59 ASP N N 15 117.506 . . . . . . . 421 D N . 17722 1 115 . 1 1 60 60 TYR H H 1 7.175 . . . . . . . 422 Y HN . 17722 1 116 . 1 1 60 60 TYR C C 13 170.930 . . . . . . . 422 Y C . 17722 1 117 . 1 1 60 60 TYR CA C 13 55.375 . . . . . . . 422 Y CA . 17722 1 118 . 1 1 60 60 TYR N N 15 117.468 . . . . . . . 422 Y N . 17722 1 119 . 1 1 61 61 GLU H H 1 8.535 . . . . . . . 423 E HN . 17722 1 120 . 1 1 61 61 GLU C C 13 175.457 . . . . . . . 423 E C . 17722 1 121 . 1 1 61 61 GLU CA C 13 54.346 . . . . . . . 423 E CA . 17722 1 122 . 1 1 61 61 GLU N N 15 122.979 . . . . . . . 423 E N . 17722 1 123 . 1 1 62 62 PHE H H 1 8.809 . . . . . . . 424 F HN . 17722 1 124 . 1 1 62 62 PHE CA C 13 59.473 . . . . . . . 424 F CA . 17722 1 125 . 1 1 62 62 PHE N N 15 128.497 . . . . . . . 424 F N . 17722 1 126 . 1 1 63 63 THR H H 1 7.515 . . . . . . . 425 T HN . 17722 1 127 . 1 1 63 63 THR C C 13 169.653 . . . . . . . 425 T C . 17722 1 128 . 1 1 63 63 THR CA C 13 61.667 . . . . . . . 425 T CA . 17722 1 129 . 1 1 63 63 THR N N 15 125.231 . . . . . . . 425 T N . 17722 1 130 . 1 1 64 64 GLU H H 1 7.708 . . . . . . . 426 E HN . 17722 1 131 . 1 1 64 64 GLU C C 13 174.388 . . . . . . . 426 E C . 17722 1 132 . 1 1 64 64 GLU CA C 13 53.075 . . . . . . . 426 E CA . 17722 1 133 . 1 1 64 64 GLU N N 15 122.359 . . . . . . . 426 E N . 17722 1 134 . 1 1 65 65 GLY H H 1 7.033 . . . . . . . 427 G HN . 17722 1 135 . 1 1 65 65 GLY C C 13 170.997 . . . . . . . 427 G C . 17722 1 136 . 1 1 65 65 GLY CA C 13 45.075 . . . . . . . 427 G CA . 17722 1 137 . 1 1 65 65 GLY N N 15 108.164 . . . . . . . 427 G N . 17722 1 138 . 1 1 66 66 THR H H 1 8.179 . . . . . . . 428 T HN . 17722 1 139 . 1 1 66 66 THR N N 15 117.707 . . . . . . . 428 T N . 17722 1 140 . 1 1 70 70 LYS H H 1 8.685 . . . . . . . 432 K HN . 17722 1 141 . 1 1 70 70 LYS N N 15 123.706 . . . . . . . 432 K N . 17722 1 142 . 1 1 72 72 GLY H H 1 8.828 . . . . . . . 434 G HN . 17722 1 143 . 1 1 72 72 GLY C C 13 174.389 . . . . . . . 434 G C . 17722 1 144 . 1 1 72 72 GLY CA C 13 44.885 . . . . . . . 434 G CA . 17722 1 145 . 1 1 72 72 GLY N N 15 112.082 . . . . . . . 434 G N . 17722 1 146 . 1 1 73 73 GLU H H 1 8.195 . . . . . . . 435 E HN . 17722 1 147 . 1 1 73 73 GLU N N 15 119.409 . . . . . . . 435 E N . 17722 1 148 . 1 1 75 75 GLN H H 1 7.670 . . . . . . . 437 Q HN . 17722 1 149 . 1 1 75 75 GLN C C 13 174.293 . . . . . . . 437 Q C . 17722 1 150 . 1 1 75 75 GLN CA C 13 54.660 . . . . . . . 437 Q CA . 17722 1 151 . 1 1 75 75 GLN N N 15 119.443 . . . . . . . 437 Q N . 17722 1 152 . 1 1 76 76 LYS H H 1 8.940 . . . . . . . 438 K HN . 17722 1 153 . 1 1 76 76 LYS N N 15 122.908 . . . . . . . 438 K N . 17722 1 154 . 1 1 79 79 ARG H H 1 7.851 . . . . . . . 441 R HN . 17722 1 155 . 1 1 79 79 ARG N N 15 119.716 . . . . . . . 441 R N . 17722 1 156 . 1 1 81 81 GLY H H 1 9.195 . . . . . . . 443 G HN . 17722 1 157 . 1 1 81 81 GLY C C 13 171.614 . . . . . . . 443 G C . 17722 1 158 . 1 1 81 81 GLY N N 15 115.133 . . . . . . . 443 G N . 17722 1 159 . 1 1 82 82 ILE H H 1 8.107 . . . . . . . 444 I HN . 17722 1 160 . 1 1 82 82 ILE C C 13 176.874 . . . . . . . 444 I C . 17722 1 161 . 1 1 82 82 ILE CA C 13 57.299 . . . . . . . 444 I CA . 17722 1 162 . 1 1 82 82 ILE N N 15 127.150 . . . . . . . 444 I N . 17722 1 163 . 1 1 83 83 ILE H H 1 7.430 . . . . . . . 445 I HN . 17722 1 164 . 1 1 83 83 ILE C C 13 172.700 . . . . . . . 445 I C . 17722 1 165 . 1 1 83 83 ILE CA C 13 61.043 . . . . . . . 445 I CA . 17722 1 166 . 1 1 83 83 ILE N N 15 131.177 . . . . . . . 445 I N . 17722 1 167 . 1 1 84 84 ASP H H 1 8.479 . . . . . . . 446 D HN . 17722 1 168 . 1 1 84 84 ASP C C 13 175.499 . . . . . . . 446 D C . 17722 1 169 . 1 1 84 84 ASP CA C 13 52.176 . . . . . . . 446 D CA . 17722 1 170 . 1 1 84 84 ASP N N 15 126.347 . . . . . . . 446 D N . 17722 1 171 . 1 1 85 85 ASP H H 1 7.410 . . . . . . . 447 D HN . 17722 1 172 . 1 1 85 85 ASP CA C 13 52.134 . . . . . . . 447 D CA . 17722 1 173 . 1 1 85 85 ASP N N 15 122.811 . . . . . . . 447 D N . 17722 1 174 . 1 1 86 86 ASP H H 1 8.285 . . . . . . . 448 D HN . 17722 1 175 . 1 1 86 86 ASP CA C 13 52.898 . . . . . . . 448 D CA . 17722 1 176 . 1 1 86 86 ASP N N 15 118.577 . . . . . . . 448 D N . 17722 1 177 . 1 1 87 87 ILE H H 1 7.702 . . . . . . . 449 I HN . 17722 1 178 . 1 1 87 87 ILE CA C 13 59.705 . . . . . . . 449 I CA . 17722 1 179 . 1 1 87 87 ILE N N 15 122.705 . . . . . . . 449 I N . 17722 1 180 . 1 1 88 88 PHE H H 1 9.022 . . . . . . . 450 F HN . 17722 1 181 . 1 1 88 88 PHE C C 13 172.738 . . . . . . . 450 F C . 17722 1 182 . 1 1 88 88 PHE N N 15 132.285 . . . . . . . 450 F N . 17722 1 183 . 1 1 89 89 GLU H H 1 6.322 . . . . . . . 451 E HN . 17722 1 184 . 1 1 89 89 GLU C C 13 173.760 . . . . . . . 451 E C . 17722 1 185 . 1 1 89 89 GLU CA C 13 53.549 . . . . . . . 451 E CA . 17722 1 186 . 1 1 89 89 GLU N N 15 127.537 . . . . . . . 451 E N . 17722 1 187 . 1 1 90 90 GLU H H 1 7.822 . . . . . . . 452 E HN . 17722 1 188 . 1 1 90 90 GLU C C 13 175.602 . . . . . . . 452 E C . 17722 1 189 . 1 1 90 90 GLU CA C 13 55.163 . . . . . . . 452 E CA . 17722 1 190 . 1 1 90 90 GLU N N 15 115.580 . . . . . . . 452 E N . 17722 1 191 . 1 1 91 91 ASP H H 1 8.177 . . . . . . . 453 D HN . 17722 1 192 . 1 1 91 91 ASP C C 13 175.622 . . . . . . . 453 D C . 17722 1 193 . 1 1 91 91 ASP CA C 13 55.565 . . . . . . . 453 D CA . 17722 1 194 . 1 1 91 91 ASP N N 15 120.219 . . . . . . . 453 D N . 17722 1 195 . 1 1 92 92 GLU H H 1 7.370 . . . . . . . 454 E HN . 17722 1 196 . 1 1 92 92 GLU C C 13 174.654 . . . . . . . 454 E C . 17722 1 197 . 1 1 92 92 GLU CA C 13 54.032 . . . . . . . 454 E CA . 17722 1 198 . 1 1 92 92 GLU N N 15 120.934 . . . . . . . 454 E N . 17722 1 199 . 1 1 93 93 ASN H H 1 8.118 . . . . . . . 455 N HN . 17722 1 200 . 1 1 93 93 ASN N N 15 114.534 . . . . . . . 455 N N . 17722 1 201 . 1 1 97 97 HIS H H 1 8.936 . . . . . . . 459 H HN . 17722 1 202 . 1 1 97 97 HIS C C 13 177.023 . . . . . . . 459 H C . 17722 1 203 . 1 1 97 97 HIS CA C 13 54.730 . . . . . . . 459 H CA . 17722 1 204 . 1 1 97 97 HIS N N 15 124.075 . . . . . . . 459 H N . 17722 1 205 . 1 1 98 98 LEU H H 1 8.717 . . . . . . . 460 L HN . 17722 1 206 . 1 1 98 98 LEU C C 13 176.747 . . . . . . . 460 L C . 17722 1 207 . 1 1 98 98 LEU CA C 13 52.858 . . . . . . . 460 L CA . 17722 1 208 . 1 1 98 98 LEU N N 15 122.613 . . . . . . . 460 L N . 17722 1 209 . 1 1 99 99 SER H H 1 8.826 . . . . . . . 461 S HN . 17722 1 210 . 1 1 99 99 SER C C 13 172.509 . . . . . . . 461 S C . 17722 1 211 . 1 1 99 99 SER CA C 13 57.713 . . . . . . . 461 S CA . 17722 1 212 . 1 1 99 99 SER N N 15 112.364 . . . . . . . 461 S N . 17722 1 213 . 1 1 100 100 ASN H H 1 8.554 . . . . . . . 462 N HN . 17722 1 214 . 1 1 100 100 ASN C C 13 173.297 . . . . . . . 462 N C . 17722 1 215 . 1 1 100 100 ASN CA C 13 53.154 . . . . . . . 462 N CA . 17722 1 216 . 1 1 100 100 ASN N N 15 116.149 . . . . . . . 462 N N . 17722 1 217 . 1 1 101 101 VAL H H 1 7.936 . . . . . . . 463 V HN . 17722 1 218 . 1 1 101 101 VAL C C 13 177.353 . . . . . . . 463 V C . 17722 1 219 . 1 1 101 101 VAL CA C 13 62.525 . . . . . . . 463 V CA . 17722 1 220 . 1 1 101 101 VAL N N 15 118.448 . . . . . . . 463 V N . 17722 1 221 . 1 1 102 102 LYS H H 1 9.138 . . . . . . . 464 K HN . 17722 1 222 . 1 1 102 102 LYS C C 13 174.428 . . . . . . . 464 K C . 17722 1 223 . 1 1 102 102 LYS CA C 13 54.436 . . . . . . . 464 K CA . 17722 1 224 . 1 1 102 102 LYS N N 15 129.683 . . . . . . . 464 K N . 17722 1 225 . 1 1 103 103 VAL H H 1 8.553 . . . . . . . 465 V HN . 17722 1 226 . 1 1 103 103 VAL C C 13 175.636 . . . . . . . 465 V C . 17722 1 227 . 1 1 103 103 VAL CA C 13 60.127 . . . . . . . 465 V CA . 17722 1 228 . 1 1 103 103 VAL N N 15 120.334 . . . . . . . 465 V N . 17722 1 229 . 1 1 104 104 SER H H 1 8.755 . . . . . . . 466 S HN . 17722 1 230 . 1 1 104 104 SER C C 13 173.982 . . . . . . . 466 S C . 17722 1 231 . 1 1 104 104 SER CA C 13 57.536 . . . . . . . 466 S CA . 17722 1 232 . 1 1 104 104 SER N N 15 121.057 . . . . . . . 466 S N . 17722 1 233 . 1 1 105 105 SER H H 1 8.474 . . . . . . . 467 S HN . 17722 1 234 . 1 1 105 105 SER C C 13 174.451 . . . . . . . 467 S C . 17722 1 235 . 1 1 105 105 SER CA C 13 57.362 . . . . . . . 467 S CA . 17722 1 236 . 1 1 105 105 SER N N 15 120.078 . . . . . . . 467 S N . 17722 1 237 . 1 1 106 106 GLU H H 1 8.372 . . . . . . . 468 E HN . 17722 1 238 . 1 1 106 106 GLU C C 13 176.179 . . . . . . . 468 E C . 17722 1 239 . 1 1 106 106 GLU CA C 13 56.322 . . . . . . . 468 E CA . 17722 1 240 . 1 1 106 106 GLU N N 15 123.391 . . . . . . . 468 E N . 17722 1 241 . 1 1 107 107 ALA H H 1 8.196 . . . . . . . 469 A HN . 17722 1 242 . 1 1 107 107 ALA C C 13 177.637 . . . . . . . 469 A C . 17722 1 243 . 1 1 107 107 ALA CA C 13 52.029 . . . . . . . 469 A CA . 17722 1 244 . 1 1 107 107 ALA N N 15 124.511 . . . . . . . 469 A N . 17722 1 245 . 1 1 108 108 SER H H 1 8.029 . . . . . . . 470 S HN . 17722 1 246 . 1 1 108 108 SER C C 13 175.161 . . . . . . . 470 S C . 17722 1 247 . 1 1 108 108 SER CA C 13 57.794 . . . . . . . 470 S CA . 17722 1 248 . 1 1 108 108 SER N N 15 115.313 . . . . . . . 470 S N . 17722 1 249 . 1 1 109 109 GLU H H 1 8.505 . . . . . . . 471 E HN . 17722 1 250 . 1 1 109 109 GLU CA C 13 56.901 . . . . . . . 471 E CA . 17722 1 251 . 1 1 109 109 GLU N N 15 123.401 . . . . . . . 471 E N . 17722 1 252 . 1 1 110 110 ASP H H 1 8.091 . . . . . . . 472 D HN . 17722 1 253 . 1 1 110 110 ASP C C 13 176.636 . . . . . . . 472 D C . 17722 1 254 . 1 1 110 110 ASP CA C 13 54.125 . . . . . . . 472 D CA . 17722 1 255 . 1 1 110 110 ASP N N 15 119.623 . . . . . . . 472 D N . 17722 1 256 . 1 1 111 111 GLY H H 1 7.991 . . . . . . . 473 G HN . 17722 1 257 . 1 1 111 111 GLY C C 13 174.130 . . . . . . . 473 G C . 17722 1 258 . 1 1 111 111 GLY CA C 13 45.103 . . . . . . . 473 G CA . 17722 1 259 . 1 1 111 111 GLY N N 15 108.985 . . . . . . . 473 G N . 17722 1 260 . 1 1 112 112 ILE H H 1 7.723 . . . . . . . 474 I HN . 17722 1 261 . 1 1 112 112 ILE C C 13 176.194 . . . . . . . 474 I C . 17722 1 262 . 1 1 112 112 ILE CA C 13 60.720 . . . . . . . 474 I CA . 17722 1 263 . 1 1 112 112 ILE N N 15 120.673 . . . . . . . 474 I N . 17722 1 264 . 1 1 113 113 LEU H H 1 8.174 . . . . . . . 475 L HN . 17722 1 265 . 1 1 113 113 LEU CA C 13 54.720 . . . . . . . 475 L CA . 17722 1 266 . 1 1 113 113 LEU N N 15 126.278 . . . . . . . 475 L N . 17722 1 267 . 1 1 114 114 GLU H H 1 8.203 . . . . . . . 476 E HN . 17722 1 268 . 1 1 114 114 GLU C C 13 176.100 . . . . . . . 476 E C . 17722 1 269 . 1 1 114 114 GLU CA C 13 55.935 . . . . . . . 476 E CA . 17722 1 270 . 1 1 114 114 GLU N N 15 122.179 . . . . . . . 476 E N . 17722 1 271 . 1 1 115 115 ALA H H 1 8.133 . . . . . . . 477 A HN . 17722 1 272 . 1 1 115 115 ALA C C 13 177.373 . . . . . . . 477 A C . 17722 1 273 . 1 1 115 115 ALA CA C 13 52.383 . . . . . . . 477 A CA . 17722 1 274 . 1 1 115 115 ALA N N 15 124.819 . . . . . . . 477 A N . 17722 1 275 . 1 1 116 116 ASN H H 1 8.172 . . . . . . . 478 N HN . 17722 1 276 . 1 1 116 116 ASN N N 15 117.061 . . . . . . . 478 N N . 17722 1 277 . 1 1 118 118 VAL H H 1 7.589 . . . . . . . 480 V HN . 17722 1 278 . 1 1 118 118 VAL CA C 13 60.709 . . . . . . . 480 V CA . 17722 1 279 . 1 1 118 118 VAL N N 15 121.052 . . . . . . . 480 V N . 17722 1 280 . 1 1 122 122 ALA H H 1 7.685 . . . . . . . 484 A HN . 17722 1 281 . 1 1 122 122 ALA C C 13 174.578 . . . . . . . 484 A C . 17722 1 282 . 1 1 122 122 ALA CA C 13 50.670 . . . . . . . 484 A CA . 17722 1 283 . 1 1 122 122 ALA N N 15 121.699 . . . . . . . 484 A N . 17722 1 284 . 1 1 123 123 CYS H H 1 8.740 . . . . . . . 485 C HN . 17722 1 285 . 1 1 123 123 CYS C C 13 172.388 . . . . . . . 485 C C . 17722 1 286 . 1 1 123 123 CYS CA C 13 55.332 . . . . . . . 485 C CA . 17722 1 287 . 1 1 123 123 CYS N N 15 115.858 . . . . . . . 485 C N . 17722 1 288 . 1 1 124 124 LEU H H 1 8.504 . . . . . . . 486 L HN . 17722 1 289 . 1 1 124 124 LEU C C 13 178.517 . . . . . . . 486 L C . 17722 1 290 . 1 1 124 124 LEU CA C 13 55.136 . . . . . . . 486 L CA . 17722 1 291 . 1 1 124 124 LEU N N 15 120.595 . . . . . . . 486 L N . 17722 1 292 . 1 1 125 125 GLY H H 1 9.013 . . . . . . . 487 G HN . 17722 1 293 . 1 1 125 125 GLY C C 13 171.462 . . . . . . . 487 G C . 17722 1 294 . 1 1 125 125 GLY CA C 13 43.111 . . . . . . . 487 G CA . 17722 1 295 . 1 1 125 125 GLY N N 15 112.092 . . . . . . . 487 G N . 17722 1 296 . 1 1 126 126 SER H H 1 7.664 . . . . . . . 488 S HN . 17722 1 297 . 1 1 126 126 SER N N 15 114.739 . . . . . . . 488 S N . 17722 1 298 . 1 1 128 128 SER H H 1 9.270 . . . . . . . 490 S HN . 17722 1 299 . 1 1 128 128 SER CA C 13 57.917 . . . . . . . 490 S CA . 17722 1 300 . 1 1 128 128 SER N N 15 117.837 . . . . . . . 490 S N . 17722 1 301 . 1 1 129 129 THR H H 1 7.708 . . . . . . . 491 T HN . 17722 1 302 . 1 1 129 129 THR N N 15 120.321 . . . . . . . 491 T N . 17722 1 303 . 1 1 135 135 PHE H H 1 9.636 . . . . . . . 497 F HN . 17722 1 304 . 1 1 135 135 PHE CA C 13 55.229 . . . . . . . 497 F CA . 17722 1 305 . 1 1 135 135 PHE N N 15 131.516 . . . . . . . 497 F N . 17722 1 306 . 1 1 136 136 ASP H H 1 9.093 . . . . . . . 498 D HN . 17722 1 307 . 1 1 136 136 ASP C C 13 175.813 . . . . . . . 498 D C . 17722 1 308 . 1 1 136 136 ASP N N 15 126.516 . . . . . . . 498 D N . 17722 1 309 . 1 1 137 137 ASP H H 1 7.767 . . . . . . . 499 D HN . 17722 1 310 . 1 1 137 137 ASP C C 13 176.963 . . . . . . . 499 D C . 17722 1 311 . 1 1 137 137 ASP CA C 13 52.718 . . . . . . . 499 D CA . 17722 1 312 . 1 1 137 137 ASP N N 15 120.904 . . . . . . . 499 D N . 17722 1 313 . 1 1 138 138 ASP H H 1 8.214 . . . . . . . 500 D HN . 17722 1 314 . 1 1 138 138 ASP C C 13 174.518 . . . . . . . 500 D C . 17722 1 315 . 1 1 138 138 ASP CA C 13 54.342 . . . . . . . 500 D CA . 17722 1 316 . 1 1 138 138 ASP N N 15 117.987 . . . . . . . 500 D N . 17722 1 317 . 1 1 139 139 HIS H H 1 8.478 . . . . . . . 501 H HN . 17722 1 318 . 1 1 139 139 HIS C C 13 175.384 . . . . . . . 501 H C . 17722 1 319 . 1 1 139 139 HIS CA C 13 59.311 . . . . . . . 501 H CA . 17722 1 320 . 1 1 139 139 HIS N N 15 124.255 . . . . . . . 501 H N . 17722 1 321 . 1 1 140 140 ALA H H 1 7.568 . . . . . . . 502 A HN . 17722 1 322 . 1 1 140 140 ALA C C 13 178.915 . . . . . . . 502 A C . 17722 1 323 . 1 1 140 140 ALA CA C 13 53.072 . . . . . . . 502 A CA . 17722 1 324 . 1 1 140 140 ALA N N 15 127.510 . . . . . . . 502 A N . 17722 1 325 . 1 1 141 141 GLY H H 1 11.693 . . . . . . . 503 G HN . 17722 1 326 . 1 1 141 141 GLY C C 13 171.864 . . . . . . . 503 G C . 17722 1 327 . 1 1 141 141 GLY CA C 13 43.973 . . . . . . . 503 G CA . 17722 1 328 . 1 1 141 141 GLY N N 15 115.412 . . . . . . . 503 G N . 17722 1 329 . 1 1 142 142 ILE H H 1 8.081 . . . . . . . 504 I HN . 17722 1 330 . 1 1 142 142 ILE C C 13 178.199 . . . . . . . 504 I C . 17722 1 331 . 1 1 142 142 ILE CA C 13 60.106 . . . . . . . 504 I CA . 17722 1 332 . 1 1 142 142 ILE N N 15 121.283 . . . . . . . 504 I N . 17722 1 333 . 1 1 143 143 PHE H H 1 8.794 . . . . . . . 505 F HN . 17722 1 334 . 1 1 143 143 PHE C C 13 175.075 . . . . . . . 505 F C . 17722 1 335 . 1 1 143 143 PHE CA C 13 57.449 . . . . . . . 505 F CA . 17722 1 336 . 1 1 143 143 PHE N N 15 128.082 . . . . . . . 505 F N . 17722 1 337 . 1 1 144 144 THR H H 1 8.678 . . . . . . . 506 T HN . 17722 1 338 . 1 1 144 144 THR C C 13 172.213 . . . . . . . 506 T C . 17722 1 339 . 1 1 144 144 THR CA C 13 59.325 . . . . . . . 506 T CA . 17722 1 340 . 1 1 144 144 THR N N 15 117.302 . . . . . . . 506 T N . 17722 1 341 . 1 1 145 145 PHE H H 1 8.876 . . . . . . . 507 F HN . 17722 1 342 . 1 1 145 145 PHE CA C 13 59.082 . . . . . . . 507 F CA . 17722 1 343 . 1 1 145 145 PHE N N 15 123.872 . . . . . . . 507 F N . 17722 1 344 . 1 1 146 146 GLU H H 1 10.009 . . . . . . . 508 E HN . 17722 1 345 . 1 1 146 146 GLU C C 13 175.599 . . . . . . . 508 E C . 17722 1 346 . 1 1 146 146 GLU CA C 13 59.087 . . . . . . . 508 E CA . 17722 1 347 . 1 1 146 146 GLU N N 15 122.014 . . . . . . . 508 E N . 17722 1 348 . 1 1 147 147 GLU H H 1 7.355 . . . . . . . 509 E HN . 17722 1 349 . 1 1 147 147 GLU N N 15 112.772 . . . . . . . 509 E N . 17722 1 350 . 1 1 149 149 VAL H H 1 6.669 . . . . . . . 511 V HN . 17722 1 351 . 1 1 149 149 VAL C C 13 174.014 . . . . . . . 511 V C . 17722 1 352 . 1 1 149 149 VAL CA C 13 59.212 . . . . . . . 511 V CA . 17722 1 353 . 1 1 149 149 VAL N N 15 120.006 . . . . . . . 511 V N . 17722 1 354 . 1 1 150 150 THR H H 1 8.605 . . . . . . . 512 T HN . 17722 1 355 . 1 1 150 150 THR C C 13 170.432 . . . . . . . 512 T C . 17722 1 356 . 1 1 150 150 THR CA C 13 60.309 . . . . . . . 512 T CA . 17722 1 357 . 1 1 150 150 THR N N 15 121.634 . . . . . . . 512 T N . 17722 1 358 . 1 1 151 151 HIS H H 1 7.892 . . . . . . . 513 H HN . 17722 1 359 . 1 1 151 151 HIS C C 13 174.572 . . . . . . . 513 H C . 17722 1 360 . 1 1 151 151 HIS CA C 13 53.900 . . . . . . . 513 H CA . 17722 1 361 . 1 1 151 151 HIS N N 15 123.417 . . . . . . . 513 H N . 17722 1 362 . 1 1 152 152 VAL H H 1 8.973 . . . . . . . 514 V HN . 17722 1 363 . 1 1 152 152 VAL C C 13 173.529 . . . . . . . 514 V C . 17722 1 364 . 1 1 152 152 VAL CA C 13 58.106 . . . . . . . 514 V CA . 17722 1 365 . 1 1 152 152 VAL N N 15 118.098 . . . . . . . 514 V N . 17722 1 366 . 1 1 153 153 SER H H 1 8.221 . . . . . . . 515 S HN . 17722 1 367 . 1 1 153 153 SER C C 13 176.009 . . . . . . . 515 S C . 17722 1 368 . 1 1 153 153 SER CA C 13 57.545 . . . . . . . 515 S CA . 17722 1 369 . 1 1 153 153 SER N N 15 116.731 . . . . . . . 515 S N . 17722 1 370 . 1 1 154 154 GLU H H 1 8.392 . . . . . . . 516 E HN . 17722 1 371 . 1 1 154 154 GLU CA C 13 57.650 . . . . . . . 516 E CA . 17722 1 372 . 1 1 154 154 GLU N N 15 128.527 . . . . . . . 516 E N . 17722 1 373 . 1 1 155 155 SER H H 1 7.878 . . . . . . . 517 S HN . 17722 1 374 . 1 1 155 155 SER CA C 13 56.858 . . . . . . . 517 S CA . 17722 1 375 . 1 1 155 155 SER N N 15 109.477 . . . . . . . 517 S N . 17722 1 376 . 1 1 156 156 ILE H H 1 7.558 . . . . . . . 518 I HN . 17722 1 377 . 1 1 156 156 ILE C C 13 174.746 . . . . . . . 518 I C . 17722 1 378 . 1 1 156 156 ILE CA C 13 62.293 . . . . . . . 518 I CA . 17722 1 379 . 1 1 156 156 ILE N N 15 121.867 . . . . . . . 518 I N . 17722 1 380 . 1 1 157 157 GLY H H 1 8.632 . . . . . . . 519 G HN . 17722 1 381 . 1 1 157 157 GLY C C 13 172.591 . . . . . . . 519 G C . 17722 1 382 . 1 1 157 157 GLY CA C 13 45.607 . . . . . . . 519 G CA . 17722 1 383 . 1 1 157 157 GLY N N 15 113.219 . . . . . . . 519 G N . 17722 1 384 . 1 1 158 158 ILE H H 1 7.683 . . . . . . . 520 I HN . 17722 1 385 . 1 1 158 158 ILE C C 13 174.867 . . . . . . . 520 I C . 17722 1 386 . 1 1 158 158 ILE CA C 13 59.502 . . . . . . . 520 I CA . 17722 1 387 . 1 1 158 158 ILE N N 15 125.475 . . . . . . . 520 I N . 17722 1 388 . 1 1 159 159 MET H H 1 8.992 . . . . . . . 521 M HN . 17722 1 389 . 1 1 159 159 MET C C 13 173.516 . . . . . . . 521 M C . 17722 1 390 . 1 1 159 159 MET CA C 13 53.538 . . . . . . . 521 M CA . 17722 1 391 . 1 1 159 159 MET N N 15 127.612 . . . . . . . 521 M N . 17722 1 392 . 1 1 160 160 GLU H H 1 8.242 . . . . . . . 522 E HN . 17722 1 393 . 1 1 160 160 GLU C C 13 175.895 . . . . . . . 522 E C . 17722 1 394 . 1 1 160 160 GLU CA C 13 54.443 . . . . . . . 522 E CA . 17722 1 395 . 1 1 160 160 GLU N N 15 123.534 . . . . . . . 522 E N . 17722 1 396 . 1 1 161 161 VAL H H 1 8.893 . . . . . . . 523 V HN . 17722 1 397 . 1 1 161 161 VAL C C 13 174.654 . . . . . . . 523 V C . 17722 1 398 . 1 1 161 161 VAL CA C 13 59.768 . . . . . . . 523 V CA . 17722 1 399 . 1 1 161 161 VAL N N 15 123.189 . . . . . . . 523 V N . 17722 1 400 . 1 1 162 162 LYS H H 1 8.529 . . . . . . . 524 K HN . 17722 1 401 . 1 1 162 162 LYS C C 13 175.787 . . . . . . . 524 K C . 17722 1 402 . 1 1 162 162 LYS CA C 13 56.301 . . . . . . . 524 K CA . 17722 1 403 . 1 1 162 162 LYS N N 15 124.221 . . . . . . . 524 K N . 17722 1 404 . 1 1 163 163 VAL H H 1 8.757 . . . . . . . 525 V HN . 17722 1 405 . 1 1 163 163 VAL C C 13 174.112 . . . . . . . 525 V C . 17722 1 406 . 1 1 163 163 VAL CA C 13 62.302 . . . . . . . 525 V CA . 17722 1 407 . 1 1 163 163 VAL N N 15 122.087 . . . . . . . 525 V N . 17722 1 408 . 1 1 164 164 LEU H H 1 8.704 . . . . . . . 526 L HN . 17722 1 409 . 1 1 164 164 LEU CA C 13 53.661 . . . . . . . 526 L CA . 17722 1 410 . 1 1 164 164 LEU N N 15 125.345 . . . . . . . 526 L N . 17722 1 411 . 1 1 165 165 ARG H H 1 7.861 . . . . . . . 527 R HN . 17722 1 412 . 1 1 165 165 ARG N N 15 123.662 . . . . . . . 527 R N . 17722 1 413 . 1 1 166 166 THR H H 1 8.492 . . . . . . . 528 T HN . 17722 1 414 . 1 1 166 166 THR CA C 13 59.765 . . . . . . . 528 T CA . 17722 1 415 . 1 1 166 166 THR N N 15 118.165 . . . . . . . 528 T N . 17722 1 416 . 1 1 167 167 SER H H 1 8.539 . . . . . . . 529 S HN . 17722 1 417 . 1 1 167 167 SER CA C 13 62.228 . . . . . . . 529 S CA . 17722 1 418 . 1 1 167 167 SER N N 15 112.768 . . . . . . . 529 S N . 17722 1 419 . 1 1 168 168 GLY H H 1 7.624 . . . . . . . 530 G HN . 17722 1 420 . 1 1 168 168 GLY C C 13 171.056 . . . . . . . 530 G C . 17722 1 421 . 1 1 168 168 GLY CA C 13 45.079 . . . . . . . 530 G CA . 17722 1 422 . 1 1 168 168 GLY N N 15 109.692 . . . . . . . 530 G N . 17722 1 423 . 1 1 169 169 ALA H H 1 8.447 . . . . . . . 531 A HN . 17722 1 424 . 1 1 169 169 ALA N N 15 123.056 . . . . . . . 531 A N . 17722 1 425 . 1 1 171 171 GLY H H 1 9.037 . . . . . . . 533 G HN . 17722 1 426 . 1 1 171 171 GLY C C 13 172.291 . . . . . . . 533 G C . 17722 1 427 . 1 1 171 171 GLY CA C 13 42.907 . . . . . . . 533 G CA . 17722 1 428 . 1 1 171 171 GLY N N 15 115.727 . . . . . . . 533 G N . 17722 1 429 . 1 1 172 172 ASN H H 1 8.384 . . . . . . . 534 N HN . 17722 1 430 . 1 1 172 172 ASN C C 13 174.080 . . . . . . . 534 N C . 17722 1 431 . 1 1 172 172 ASN CA C 13 51.488 . . . . . . . 534 N CA . 17722 1 432 . 1 1 172 172 ASN N N 15 119.597 . . . . . . . 534 N N . 17722 1 433 . 1 1 173 173 VAL H H 1 8.932 . . . . . . . 535 V HN . 17722 1 434 . 1 1 173 173 VAL CA C 13 59.978 . . . . . . . 535 V CA . 17722 1 435 . 1 1 173 173 VAL N N 15 124.634 . . . . . . . 535 V N . 17722 1 436 . 1 1 174 174 ILE H H 1 8.806 . . . . . . . 536 I HN . 17722 1 437 . 1 1 174 174 ILE CA C 13 58.384 . . . . . . . 536 I CA . 17722 1 438 . 1 1 174 174 ILE N N 15 126.848 . . . . . . . 536 I N . 17722 1 439 . 1 1 175 175 VAL H H 1 8.918 . . . . . . . 537 V HN . 17722 1 440 . 1 1 175 175 VAL N N 15 126.777 . . . . . . . 537 V N . 17722 1 441 . 1 1 177 177 TYR H H 1 8.288 . . . . . . . 539 Y HN . 17722 1 442 . 1 1 177 177 TYR N N 15 115.419 . . . . . . . 539 Y N . 17722 1 443 . 1 1 178 178 LYS H H 1 8.598 . . . . . . . 540 K HN . 17722 1 444 . 1 1 178 178 LYS C C 13 174.884 . . . . . . . 540 K C . 17722 1 445 . 1 1 178 178 LYS CA C 13 55.510 . . . . . . . 540 K CA . 17722 1 446 . 1 1 178 178 LYS N N 15 115.586 . . . . . . . 540 K N . 17722 1 447 . 1 1 179 179 THR H H 1 7.876 . . . . . . . 541 T HN . 17722 1 448 . 1 1 179 179 THR C C 13 175.374 . . . . . . . 541 T C . 17722 1 449 . 1 1 179 179 THR CA C 13 59.778 . . . . . . . 541 T CA . 17722 1 450 . 1 1 179 179 THR N N 15 110.448 . . . . . . . 541 T N . 17722 1 451 . 1 1 180 180 ILE H H 1 9.068 . . . . . . . 542 I HN . 17722 1 452 . 1 1 180 180 ILE C C 13 176.053 . . . . . . . 542 I C . 17722 1 453 . 1 1 180 180 ILE CA C 13 60.483 . . . . . . . 542 I CA . 17722 1 454 . 1 1 180 180 ILE N N 15 121.292 . . . . . . . 542 I N . 17722 1 455 . 1 1 181 181 GLU H H 1 8.884 . . . . . . . 543 E HN . 17722 1 456 . 1 1 181 181 GLU C C 13 176.377 . . . . . . . 543 E C . 17722 1 457 . 1 1 181 181 GLU CA C 13 58.149 . . . . . . . 543 E CA . 17722 1 458 . 1 1 181 181 GLU N N 15 125.424 . . . . . . . 543 E N . 17722 1 459 . 1 1 182 182 GLY H H 1 7.420 . . . . . . . 544 G HN . 17722 1 460 . 1 1 182 182 GLY C C 13 174.709 . . . . . . . 544 G C . 17722 1 461 . 1 1 182 182 GLY CA C 13 45.870 . . . . . . . 544 G CA . 17722 1 462 . 1 1 182 182 GLY N N 15 111.377 . . . . . . . 544 G N . 17722 1 463 . 1 1 183 183 THR H H 1 8.298 . . . . . . . 545 T HN . 17722 1 464 . 1 1 183 183 THR C C 13 176.526 . . . . . . . 545 T C . 17722 1 465 . 1 1 183 183 THR CA C 13 62.617 . . . . . . . 545 T CA . 17722 1 466 . 1 1 183 183 THR N N 15 119.860 . . . . . . . 545 T N . 17722 1 467 . 1 1 184 184 ALA H H 1 9.201 . . . . . . . 546 A HN . 17722 1 468 . 1 1 184 184 ALA C C 13 175.830 . . . . . . . 546 A C . 17722 1 469 . 1 1 184 184 ALA CA C 13 50.695 . . . . . . . 546 A CA . 17722 1 470 . 1 1 184 184 ALA N N 15 124.202 . . . . . . . 546 A N . 17722 1 471 . 1 1 185 185 ARG H H 1 9.897 . . . . . . . 547 R HN . 17722 1 472 . 1 1 185 185 ARG C C 13 176.561 . . . . . . . 547 R C . 17722 1 473 . 1 1 185 185 ARG CA C 13 53.962 . . . . . . . 547 R CA . 17722 1 474 . 1 1 185 185 ARG N N 15 123.140 . . . . . . . 547 R N . 17722 1 475 . 1 1 186 186 GLY H H 1 9.164 . . . . . . . 548 G HN . 17722 1 476 . 1 1 186 186 GLY C C 13 177.099 . . . . . . . 548 G C . 17722 1 477 . 1 1 186 186 GLY CA C 13 42.287 . . . . . . . 548 G CA . 17722 1 478 . 1 1 186 186 GLY N N 15 113.167 . . . . . . . 548 G N . 17722 1 479 . 1 1 187 187 GLY H H 1 9.018 . . . . . . . 549 G HN . 17722 1 480 . 1 1 187 187 GLY C C 13 175.445 . . . . . . . 549 G C . 17722 1 481 . 1 1 187 187 GLY CA C 13 46.363 . . . . . . . 549 G CA . 17722 1 482 . 1 1 187 187 GLY N N 15 111.940 . . . . . . . 549 G N . 17722 1 483 . 1 1 188 188 GLY H H 1 7.709 . . . . . . . 550 G HN . 17722 1 484 . 1 1 188 188 GLY C C 13 173.184 . . . . . . . 550 G C . 17722 1 485 . 1 1 188 188 GLY CA C 13 44.203 . . . . . . . 550 G CA . 17722 1 486 . 1 1 188 188 GLY N N 15 104.643 . . . . . . . 550 G N . 17722 1 487 . 1 1 189 189 GLU H H 1 7.048 . . . . . . . 551 E HN . 17722 1 488 . 1 1 189 189 GLU C C 13 174.714 . . . . . . . 551 E C . 17722 1 489 . 1 1 189 189 GLU CA C 13 57.895 . . . . . . . 551 E CA . 17722 1 490 . 1 1 189 189 GLU N N 15 121.526 . . . . . . . 551 E N . 17722 1 491 . 1 1 190 190 ASP H H 1 8.387 . . . . . . . 552 D HN . 17722 1 492 . 1 1 190 190 ASP CA C 13 54.897 . . . . . . . 552 D CA . 17722 1 493 . 1 1 190 190 ASP N N 15 114.327 . . . . . . . 552 D N . 17722 1 494 . 1 1 191 191 PHE H H 1 7.603 . . . . . . . 553 F HN . 17722 1 495 . 1 1 191 191 PHE C C 13 172.630 . . . . . . . 553 F C . 17722 1 496 . 1 1 191 191 PHE CA C 13 56.107 . . . . . . . 553 F CA . 17722 1 497 . 1 1 191 191 PHE N N 15 117.785 . . . . . . . 553 F N . 17722 1 498 . 1 1 192 192 GLU H H 1 7.977 . . . . . . . 554 E HN . 17722 1 499 . 1 1 192 192 GLU CA C 13 54.555 . . . . . . . 554 E CA . 17722 1 500 . 1 1 192 192 GLU N N 15 120.120 . . . . . . . 554 E N . 17722 1 501 . 1 1 193 193 ASP H H 1 8.199 . . . . . . . 555 D HN . 17722 1 502 . 1 1 193 193 ASP C C 13 176.171 . . . . . . . 555 D C . 17722 1 503 . 1 1 193 193 ASP CA C 13 54.713 . . . . . . . 555 D CA . 17722 1 504 . 1 1 193 193 ASP N N 15 125.747 . . . . . . . 555 D N . 17722 1 505 . 1 1 194 194 THR H H 1 8.514 . . . . . . . 556 T HN . 17722 1 506 . 1 1 194 194 THR C C 13 171.201 . . . . . . . 556 T C . 17722 1 507 . 1 1 194 194 THR CA C 13 61.566 . . . . . . . 556 T CA . 17722 1 508 . 1 1 194 194 THR N N 15 118.803 . . . . . . . 556 T N . 17722 1 509 . 1 1 195 195 CYS H H 1 8.017 . . . . . . . 557 C HN . 17722 1 510 . 1 1 195 195 CYS C C 13 172.725 . . . . . . . 557 C C . 17722 1 511 . 1 1 195 195 CYS CA C 13 55.603 . . . . . . . 557 C CA . 17722 1 512 . 1 1 195 195 CYS N N 15 121.814 . . . . . . . 557 C N . 17722 1 513 . 1 1 196 196 GLY H H 1 7.062 . . . . . . . 558 G HN . 17722 1 514 . 1 1 196 196 GLY C C 13 171.273 . . . . . . . 558 G C . 17722 1 515 . 1 1 196 196 GLY N N 15 109.055 . . . . . . . 558 G N . 17722 1 516 . 1 1 197 197 GLU H H 1 8.420 . . . . . . . 559 E HN . 17722 1 517 . 1 1 197 197 GLU C C 13 175.487 . . . . . . . 559 E C . 17722 1 518 . 1 1 197 197 GLU CA C 13 54.664 . . . . . . . 559 E CA . 17722 1 519 . 1 1 197 197 GLU N N 15 120.214 . . . . . . . 559 E N . 17722 1 520 . 1 1 198 198 LEU H H 1 9.070 . . . . . . . 560 L HN . 17722 1 521 . 1 1 198 198 LEU C C 13 175.426 . . . . . . . 560 L C . 17722 1 522 . 1 1 198 198 LEU CA C 13 52.982 . . . . . . . 560 L CA . 17722 1 523 . 1 1 198 198 LEU N N 15 125.517 . . . . . . . 560 L N . 17722 1 524 . 1 1 199 199 GLU H H 1 8.565 . . . . . . . 561 E HN . 17722 1 525 . 1 1 199 199 GLU C C 13 175.076 . . . . . . . 561 E C . 17722 1 526 . 1 1 199 199 GLU CA C 13 54.632 . . . . . . . 561 E CA . 17722 1 527 . 1 1 199 199 GLU N N 15 124.345 . . . . . . . 561 E N . 17722 1 528 . 1 1 200 200 PHE H H 1 9.513 . . . . . . . 562 F HN . 17722 1 529 . 1 1 200 200 PHE CA C 13 56.350 . . . . . . . 562 F CA . 17722 1 530 . 1 1 200 200 PHE N N 15 127.230 . . . . . . . 562 F N . 17722 1 531 . 1 1 201 201 GLN H H 1 9.380 . . . . . . . 563 Q HN . 17722 1 532 . 1 1 201 201 GLN N N 15 121.904 . . . . . . . 563 Q N . 17722 1 533 . 1 1 203 203 ASP H H 1 9.734 . . . . . . . 565 D HN . 17722 1 534 . 1 1 203 203 ASP C C 13 174.706 . . . . . . . 565 D C . 17722 1 535 . 1 1 203 203 ASP CA C 13 57.302 . . . . . . . 565 D CA . 17722 1 536 . 1 1 203 203 ASP N N 15 120.694 . . . . . . . 565 D N . 17722 1 537 . 1 1 204 204 GLU H H 1 8.119 . . . . . . . 566 E HN . 17722 1 538 . 1 1 204 204 GLU C C 13 177.793 . . . . . . . 566 E C . 17722 1 539 . 1 1 204 204 GLU CA C 13 56.520 . . . . . . . 566 E CA . 17722 1 540 . 1 1 204 204 GLU N N 15 122.027 . . . . . . . 566 E N . 17722 1 541 . 1 1 205 205 ILE H H 1 8.510 . . . . . . . 567 I HN . 17722 1 542 . 1 1 205 205 ILE C C 13 174.469 . . . . . . . 567 I C . 17722 1 543 . 1 1 205 205 ILE CA C 13 61.876 . . . . . . . 567 I CA . 17722 1 544 . 1 1 205 205 ILE N N 15 115.909 . . . . . . . 567 I N . 17722 1 545 . 1 1 206 206 VAL H H 1 7.354 . . . . . . . 568 V HN . 17722 1 546 . 1 1 206 206 VAL C C 13 173.397 . . . . . . . 568 V C . 17722 1 547 . 1 1 206 206 VAL CA C 13 60.598 . . . . . . . 568 V CA . 17722 1 548 . 1 1 206 206 VAL N N 15 119.627 . . . . . . . 568 V N . 17722 1 549 . 1 1 207 207 LYS H H 1 8.120 . . . . . . . 569 K HN . 17722 1 550 . 1 1 207 207 LYS C C 13 174.672 . . . . . . . 569 K C . 17722 1 551 . 1 1 207 207 LYS CA C 13 53.345 . . . . . . . 569 K CA . 17722 1 552 . 1 1 207 207 LYS N N 15 124.989 . . . . . . . 569 K N . 17722 1 553 . 1 1 208 208 THR H H 1 7.767 . . . . . . . 570 T HN . 17722 1 554 . 1 1 208 208 THR C C 13 173.844 . . . . . . . 570 T C . 17722 1 555 . 1 1 208 208 THR CA C 13 59.624 . . . . . . . 570 T CA . 17722 1 556 . 1 1 208 208 THR N N 15 110.878 . . . . . . . 570 T N . 17722 1 557 . 1 1 209 209 ILE H H 1 8.796 . . . . . . . 571 I HN . 17722 1 558 . 1 1 209 209 ILE N N 15 123.482 . . . . . . . 571 I N . 17722 1 559 . 1 1 211 211 VAL H H 1 8.613 . . . . . . . 573 V HN . 17722 1 560 . 1 1 211 211 VAL C C 13 174.596 . . . . . . . 573 V C . 17722 1 561 . 1 1 211 211 VAL CA C 13 60.173 . . . . . . . 573 V CA . 17722 1 562 . 1 1 211 211 VAL N N 15 123.459 . . . . . . . 573 V N . 17722 1 563 . 1 1 212 212 LYS H H 1 9.054 . . . . . . . 574 K HN . 17722 1 564 . 1 1 212 212 LYS C C 13 174.092 . . . . . . . 574 K C . 17722 1 565 . 1 1 212 212 LYS CA C 13 56.477 . . . . . . . 574 K CA . 17722 1 566 . 1 1 212 212 LYS N N 15 129.291 . . . . . . . 574 K N . 17722 1 567 . 1 1 213 213 VAL H H 1 8.139 . . . . . . . 575 V HN . 17722 1 568 . 1 1 213 213 VAL C C 13 175.990 . . . . . . . 575 V C . 17722 1 569 . 1 1 213 213 VAL CA C 13 61.787 . . . . . . . 575 V CA . 17722 1 570 . 1 1 213 213 VAL N N 15 128.824 . . . . . . . 575 V N . 17722 1 571 . 1 1 214 214 ILE H H 1 7.870 . . . . . . . 576 I HN . 17722 1 572 . 1 1 214 214 ILE C C 13 175.247 . . . . . . . 576 I C . 17722 1 573 . 1 1 214 214 ILE CA C 13 59.369 . . . . . . . 576 I CA . 17722 1 574 . 1 1 214 214 ILE N N 15 130.927 . . . . . . . 576 I N . 17722 1 575 . 1 1 215 215 ASP H H 1 8.716 . . . . . . . 577 D HN . 17722 1 576 . 1 1 215 215 ASP CA C 13 52.864 . . . . . . . 577 D CA . 17722 1 577 . 1 1 215 215 ASP N N 15 131.466 . . . . . . . 577 D N . 17722 1 578 . 1 1 216 216 ASP H H 1 8.110 . . . . . . . 578 D HN . 17722 1 579 . 1 1 216 216 ASP C C 13 177.206 . . . . . . . 578 D C . 17722 1 580 . 1 1 216 216 ASP N N 15 120.958 . . . . . . . 578 D N . 17722 1 581 . 1 1 217 217 GLU H H 1 8.324 . . . . . . . 579 E HN . 17722 1 582 . 1 1 217 217 GLU CA C 13 54.452 . . . . . . . 579 E CA . 17722 1 583 . 1 1 217 217 GLU N N 15 119.375 . . . . . . . 579 E N . 17722 1 584 . 1 1 218 218 GLU H H 1 7.714 . . . . . . . 580 E HN . 17722 1 585 . 1 1 218 218 GLU C C 13 174.384 . . . . . . . 580 E C . 17722 1 586 . 1 1 218 218 GLU CA C 13 54.008 . . . . . . . 580 E CA . 17722 1 587 . 1 1 218 218 GLU N N 15 119.113 . . . . . . . 580 E N . 17722 1 588 . 1 1 219 219 TYR H H 1 8.780 . . . . . . . 581 Y HN . 17722 1 589 . 1 1 219 219 TYR C C 13 174.003 . . . . . . . 581 Y C . 17722 1 590 . 1 1 219 219 TYR CA C 13 57.533 . . . . . . . 581 Y CA . 17722 1 591 . 1 1 219 219 TYR N N 15 127.307 . . . . . . . 581 Y N . 17722 1 592 . 1 1 220 220 GLU H H 1 7.980 . . . . . . . 582 E HN . 17722 1 593 . 1 1 220 220 GLU C C 13 174.618 . . . . . . . 582 E C . 17722 1 594 . 1 1 220 220 GLU CA C 13 53.992 . . . . . . . 582 E CA . 17722 1 595 . 1 1 220 220 GLU N N 15 129.524 . . . . . . . 582 E N . 17722 1 596 . 1 1 221 221 LYS H H 1 7.667 . . . . . . . 583 K HN . 17722 1 597 . 1 1 221 221 LYS C C 13 176.319 . . . . . . . 583 K C . 17722 1 598 . 1 1 221 221 LYS CA C 13 55.848 . . . . . . . 583 K CA . 17722 1 599 . 1 1 221 221 LYS N N 15 117.859 . . . . . . . 583 K N . 17722 1 600 . 1 1 222 222 ASN H H 1 8.267 . . . . . . . 584 N HN . 17722 1 601 . 1 1 222 222 ASN CA C 13 53.683 . . . . . . . 584 N CA . 17722 1 602 . 1 1 222 222 ASN N N 15 120.563 . . . . . . . 584 N N . 17722 1 603 . 1 1 223 223 LYS H H 1 7.996 . . . . . . . 585 K HN . 17722 1 604 . 1 1 223 223 LYS C C 13 174.614 . . . . . . . 585 K C . 17722 1 605 . 1 1 223 223 LYS CA C 13 54.963 . . . . . . . 585 K CA . 17722 1 606 . 1 1 223 223 LYS N N 15 122.688 . . . . . . . 585 K N . 17722 1 607 . 1 1 224 224 THR H H 1 7.950 . . . . . . . 586 T HN . 17722 1 608 . 1 1 224 224 THR CA C 13 59.352 . . . . . . . 586 T CA . 17722 1 609 . 1 1 224 224 THR N N 15 111.572 . . . . . . . 586 T N . 17722 1 610 . 1 1 225 225 PHE H H 1 8.444 . . . . . . . 587 F HN . 17722 1 611 . 1 1 225 225 PHE C C 13 169.976 . . . . . . . 587 F C . 17722 1 612 . 1 1 225 225 PHE N N 15 121.327 . . . . . . . 587 F N . 17722 1 613 . 1 1 226 226 PHE H H 1 8.974 . . . . . . . 588 F HN . 17722 1 614 . 1 1 226 226 PHE C C 13 174.912 . . . . . . . 588 F C . 17722 1 615 . 1 1 226 226 PHE CA C 13 54.853 . . . . . . . 588 F CA . 17722 1 616 . 1 1 226 226 PHE N N 15 114.871 . . . . . . . 588 F N . 17722 1 617 . 1 1 227 227 LEU H H 1 8.645 . . . . . . . 589 L HN . 17722 1 618 . 1 1 227 227 LEU C C 13 174.358 . . . . . . . 589 L C . 17722 1 619 . 1 1 227 227 LEU CA C 13 53.379 . . . . . . . 589 L CA . 17722 1 620 . 1 1 227 227 LEU N N 15 121.912 . . . . . . . 589 L N . 17722 1 621 . 1 1 228 228 GLU H H 1 9.059 . . . . . . . 590 E HN . 17722 1 622 . 1 1 228 228 GLU C C 13 176.790 . . . . . . . 590 E C . 17722 1 623 . 1 1 228 228 GLU CA C 13 54.449 . . . . . . . 590 E CA . 17722 1 624 . 1 1 228 228 GLU N N 15 123.776 . . . . . . . 590 E N . 17722 1 625 . 1 1 229 229 ILE H H 1 8.255 . . . . . . . 591 I HN . 17722 1 626 . 1 1 229 229 ILE C C 13 175.029 . . . . . . . 591 I C . 17722 1 627 . 1 1 229 229 ILE CA C 13 59.063 . . . . . . . 591 I CA . 17722 1 628 . 1 1 229 229 ILE N N 15 119.007 . . . . . . . 591 I N . 17722 1 629 . 1 1 230 230 GLY H H 1 8.108 . . . . . . . 592 G HN . 17722 1 630 . 1 1 230 230 GLY C C 13 171.548 . . . . . . . 592 G C . 17722 1 631 . 1 1 230 230 GLY CA C 13 42.058 . . . . . . . 592 G CA . 17722 1 632 . 1 1 230 230 GLY N N 15 108.938 . . . . . . . 592 G N . 17722 1 633 . 1 1 231 231 GLU H H 1 7.653 . . . . . . . 593 E HN . 17722 1 634 . 1 1 231 231 GLU N N 15 115.796 . . . . . . . 593 E N . 17722 1 635 . 1 1 233 233 ARG H H 1 8.599 . . . . . . . 595 R HN . 17722 1 636 . 1 1 233 233 ARG C C 13 174.432 . . . . . . . 595 R C . 17722 1 637 . 1 1 233 233 ARG CA C 13 53.770 . . . . . . . 595 R CA . 17722 1 638 . 1 1 233 233 ARG N N 15 117.682 . . . . . . . 595 R N . 17722 1 639 . 1 1 234 234 LEU H H 1 8.576 . . . . . . . 596 L HN . 17722 1 640 . 1 1 234 234 LEU C C 13 177.063 . . . . . . . 596 L C . 17722 1 641 . 1 1 234 234 LEU CA C 13 54.483 . . . . . . . 596 L CA . 17722 1 642 . 1 1 234 234 LEU N N 15 125.682 . . . . . . . 596 L N . 17722 1 643 . 1 1 235 235 VAL H H 1 8.412 . . . . . . . 597 V HN . 17722 1 644 . 1 1 235 235 VAL C C 13 175.744 . . . . . . . 597 V C . 17722 1 645 . 1 1 235 235 VAL CA C 13 62.379 . . . . . . . 597 V CA . 17722 1 646 . 1 1 235 235 VAL N N 15 126.220 . . . . . . . 597 V N . 17722 1 647 . 1 1 236 236 GLU H H 1 8.378 . . . . . . . 598 E HN . 17722 1 648 . 1 1 236 236 GLU CA C 13 55.770 . . . . . . . 598 E CA . 17722 1 649 . 1 1 236 236 GLU N N 15 126.208 . . . . . . . 598 E N . 17722 1 650 . 1 1 237 237 MET H H 1 8.414 . . . . . . . 599 M HN . 17722 1 651 . 1 1 237 237 MET C C 13 176.335 . . . . . . . 599 M C . 17722 1 652 . 1 1 237 237 MET CA C 13 55.094 . . . . . . . 599 M CA . 17722 1 653 . 1 1 237 237 MET N N 15 122.906 . . . . . . . 599 M N . 17722 1 654 . 1 1 238 238 SER H H 1 8.209 . . . . . . . 600 S HN . 17722 1 655 . 1 1 238 238 SER C C 13 174.595 . . . . . . . 600 S C . 17722 1 656 . 1 1 238 238 SER CA C 13 58.328 . . . . . . . 600 S CA . 17722 1 657 . 1 1 238 238 SER N N 15 117.246 . . . . . . . 600 S N . 17722 1 658 . 1 1 239 239 GLU H H 1 8.326 . . . . . . . 601 E HN . 17722 1 659 . 1 1 239 239 GLU C C 13 176.405 . . . . . . . 601 E C . 17722 1 660 . 1 1 239 239 GLU CA C 13 56.344 . . . . . . . 601 E CA . 17722 1 661 . 1 1 239 239 GLU N N 15 122.937 . . . . . . . 601 E N . 17722 1 662 . 1 1 240 240 LYS H H 1 8.075 . . . . . . . 602 K HN . 17722 1 663 . 1 1 240 240 LYS C C 13 176.531 . . . . . . . 602 K C . 17722 1 664 . 1 1 240 240 LYS N N 15 122.288 . . . . . . . 602 K N . 17722 1 665 . 1 1 241 241 LYS H H 1 8.167 . . . . . . . 603 K HN . 17722 1 666 . 1 1 241 241 LYS C C 13 177.012 . . . . . . . 603 K C . 17722 1 667 . 1 1 241 241 LYS CA C 13 55.861 . . . . . . . 603 K CA . 17722 1 668 . 1 1 241 241 LYS N N 15 122.865 . . . . . . . 603 K N . 17722 1 669 . 1 1 242 242 GLY H H 1 8.243 . . . . . . . 604 G HN . 17722 1 670 . 1 1 242 242 GLY C C 13 174.383 . . . . . . . 604 G C . 17722 1 671 . 1 1 242 242 GLY CA C 13 44.789 . . . . . . . 604 G CA . 17722 1 672 . 1 1 242 242 GLY N N 15 110.416 . . . . . . . 604 G N . 17722 1 673 . 1 1 243 243 GLY H H 1 8.053 . . . . . . . 605 G HN . 17722 1 674 . 1 1 243 243 GLY C C 13 173.725 . . . . . . . 605 G C . 17722 1 675 . 1 1 243 243 GLY CA C 13 44.670 . . . . . . . 605 G CA . 17722 1 676 . 1 1 243 243 GLY N N 15 108.836 . . . . . . . 605 G N . 17722 1 677 . 1 1 244 244 PHE H H 1 7.919 . . . . . . . 606 F HN . 17722 1 678 . 1 1 244 244 PHE C C 13 175.668 . . . . . . . 606 F C . 17722 1 679 . 1 1 244 244 PHE CA C 13 57.232 . . . . . . . 606 F CA . 17722 1 680 . 1 1 244 244 PHE N N 15 120.132 . . . . . . . 606 F N . 17722 1 681 . 1 1 245 245 THR H H 1 8.009 . . . . . . . 607 T HN . 17722 1 682 . 1 1 245 245 THR C C 13 174.010 . . . . . . . 607 T C . 17722 1 683 . 1 1 245 245 THR CA C 13 61.337 . . . . . . . 607 T CA . 17722 1 684 . 1 1 245 245 THR N N 15 117.164 . . . . . . . 607 T N . 17722 1 685 . 1 1 246 246 ILE H H 1 8.097 . . . . . . . 608 I HN . 17722 1 686 . 1 1 246 246 ILE C C 13 176.217 . . . . . . . 608 I C . 17722 1 687 . 1 1 246 246 ILE CA C 13 60.836 . . . . . . . 608 I CA . 17722 1 688 . 1 1 246 246 ILE N N 15 123.816 . . . . . . . 608 I N . 17722 1 689 . 1 1 247 247 THR H H 1 7.990 . . . . . . . 609 T HN . 17722 1 690 . 1 1 247 247 THR C C 13 174.357 . . . . . . . 609 T C . 17722 1 691 . 1 1 247 247 THR CA C 13 61.313 . . . . . . . 609 T CA . 17722 1 692 . 1 1 247 247 THR N N 15 118.257 . . . . . . . 609 T N . 17722 1 693 . 1 1 248 248 GLU H H 1 8.192 . . . . . . . 610 E HN . 17722 1 694 . 1 1 248 248 GLU C C 13 176.084 . . . . . . . 610 E C . 17722 1 695 . 1 1 248 248 GLU CA C 13 56.124 . . . . . . . 610 E CA . 17722 1 696 . 1 1 248 248 GLU N N 15 123.444 . . . . . . . 610 E N . 17722 1 697 . 1 1 249 249 GLU H H 1 8.162 . . . . . . . 611 E HN . 17722 1 698 . 1 1 249 249 GLU CA C 13 56.042 . . . . . . . 611 E CA . 17722 1 699 . 1 1 249 249 GLU N N 15 121.720 . . . . . . . 611 E N . 17722 1 700 . 1 1 250 250 TYR H H 1 7.987 . . . . . . . 612 Y HN . 17722 1 701 . 1 1 250 250 TYR C C 13 175.331 . . . . . . . 612 Y C . 17722 1 702 . 1 1 250 250 TYR CA C 13 57.430 . . . . . . . 612 Y CA . 17722 1 703 . 1 1 250 250 TYR N N 15 121.381 . . . . . . . 612 Y N . 17722 1 704 . 1 1 251 251 ASP H H 1 8.057 . . . . . . . 613 D HN . 17722 1 705 . 1 1 251 251 ASP C C 13 175.675 . . . . . . . 613 D C . 17722 1 706 . 1 1 251 251 ASP CA C 13 53.657 . . . . . . . 613 D CA . 17722 1 707 . 1 1 251 251 ASP N N 15 122.892 . . . . . . . 613 D N . 17722 1 708 . 1 1 252 252 ASP H H 1 8.039 . . . . . . . 614 D HN . 17722 1 709 . 1 1 252 252 ASP C C 13 176.187 . . . . . . . 614 D C . 17722 1 710 . 1 1 252 252 ASP CA C 13 53.911 . . . . . . . 614 D CA . 17722 1 711 . 1 1 252 252 ASP N N 15 121.617 . . . . . . . 614 D N . 17722 1 712 . 1 1 253 253 LYS H H 1 8.017 . . . . . . . 615 K HN . 17722 1 713 . 1 1 253 253 LYS C C 13 176.482 . . . . . . . 615 K C . 17722 1 714 . 1 1 253 253 LYS CA C 13 55.742 . . . . . . . 615 K CA . 17722 1 715 . 1 1 253 253 LYS N N 15 120.548 . . . . . . . 615 K N . 17722 1 716 . 1 1 254 254 GLN H H 1 7.967 . . . . . . . 616 Q HN . 17722 1 717 . 1 1 254 254 GLN N N 15 122.156 . . . . . . . 616 Q N . 17722 1 718 . 1 1 259 259 LYS H H 1 8.038 . . . . . . . 621 K HN . 17722 1 719 . 1 1 259 259 LYS C C 13 178.271 . . . . . . . 621 K C . 17722 1 720 . 1 1 259 259 LYS CA C 13 58.191 . . . . . . . 621 K CA . 17722 1 721 . 1 1 259 259 LYS N N 15 123.187 . . . . . . . 621 K N . 17722 1 722 . 1 1 260 260 GLU H H 1 7.724 . . . . . . . 622 E HN . 17722 1 723 . 1 1 260 260 GLU C C 13 179.448 . . . . . . . 622 E C . 17722 1 724 . 1 1 260 260 GLU CA C 13 58.457 . . . . . . . 622 E CA . 17722 1 725 . 1 1 260 260 GLU N N 15 119.802 . . . . . . . 622 E N . 17722 1 726 . 1 1 261 261 GLU H H 1 8.325 . . . . . . . 623 E HN . 17722 1 727 . 1 1 261 261 GLU C C 13 179.080 . . . . . . . 623 E C . 17722 1 728 . 1 1 261 261 GLU CA C 13 58.973 . . . . . . . 623 E CA . 17722 1 729 . 1 1 261 261 GLU N N 15 120.680 . . . . . . . 623 E N . 17722 1 730 . 1 1 262 262 GLU H H 1 7.904 . . . . . . . 624 E HN . 17722 1 731 . 1 1 262 262 GLU C C 13 178.365 . . . . . . . 624 E C . 17722 1 732 . 1 1 262 262 GLU CA C 13 58.375 . . . . . . . 624 E CA . 17722 1 733 . 1 1 262 262 GLU N N 15 121.609 . . . . . . . 624 E N . 17722 1 734 . 1 1 263 263 GLU H H 1 8.146 . . . . . . . 625 E HN . 17722 1 735 . 1 1 263 263 GLU C C 13 180.055 . . . . . . . 625 E C . 17722 1 736 . 1 1 263 263 GLU CA C 13 58.997 . . . . . . . 625 E CA . 17722 1 737 . 1 1 263 263 GLU N N 15 119.082 . . . . . . . 625 E N . 17722 1 738 . 1 1 264 264 ARG H H 1 7.936 . . . . . . . 626 R HN . 17722 1 739 . 1 1 264 264 ARG C C 13 177.968 . . . . . . . 626 R C . 17722 1 740 . 1 1 264 264 ARG CA C 13 58.473 . . . . . . . 626 R CA . 17722 1 741 . 1 1 264 264 ARG N N 15 120.736 . . . . . . . 626 R N . 17722 1 742 . 1 1 265 265 ARG H H 1 7.859 . . . . . . . 627 R HN . 17722 1 743 . 1 1 265 265 ARG C C 13 179.560 . . . . . . . 627 R C . 17722 1 744 . 1 1 265 265 ARG CA C 13 58.870 . . . . . . . 627 R CA . 17722 1 745 . 1 1 265 265 ARG N N 15 121.559 . . . . . . . 627 R N . 17722 1 746 . 1 1 266 266 ILE H H 1 8.126 . . . . . . . 628 I HN . 17722 1 747 . 1 1 266 266 ILE C C 13 178.345 . . . . . . . 628 I C . 17722 1 748 . 1 1 266 266 ILE CA C 13 63.360 . . . . . . . 628 I CA . 17722 1 749 . 1 1 266 266 ILE N N 15 120.026 . . . . . . . 628 I N . 17722 1 750 . 1 1 267 267 ALA H H 1 7.982 . . . . . . . 629 A HN . 17722 1 751 . 1 1 267 267 ALA C C 13 181.835 . . . . . . . 629 A C . 17722 1 752 . 1 1 267 267 ALA CA C 13 54.614 . . . . . . . 629 A CA . 17722 1 753 . 1 1 267 267 ALA N N 15 121.839 . . . . . . . 629 A N . 17722 1 754 . 1 1 268 268 GLU H H 1 7.649 . . . . . . . 630 E HN . 17722 1 755 . 1 1 268 268 GLU C C 13 178.603 . . . . . . . 630 E C . 17722 1 756 . 1 1 268 268 GLU CA C 13 58.028 . . . . . . . 630 E CA . 17722 1 757 . 1 1 268 268 GLU N N 15 117.815 . . . . . . . 630 E N . 17722 1 758 . 1 1 269 269 MET H H 1 7.869 . . . . . . . 631 M HN . 17722 1 759 . 1 1 269 269 MET C C 13 176.432 . . . . . . . 631 M C . 17722 1 760 . 1 1 269 269 MET CA C 13 56.680 . . . . . . . 631 M CA . 17722 1 761 . 1 1 269 269 MET N N 15 118.115 . . . . . . . 631 M N . 17722 1 762 . 1 1 270 270 GLY H H 1 7.349 . . . . . . . 632 G HN . 17722 1 763 . 1 1 270 270 GLY C C 13 172.714 . . . . . . . 632 G C . 17722 1 764 . 1 1 270 270 GLY CA C 13 43.535 . . . . . . . 632 G CA . 17722 1 765 . 1 1 270 270 GLY N N 15 108.697 . . . . . . . 632 G N . 17722 1 766 . 1 1 271 271 ARG H H 1 6.396 . . . . . . . 633 R HN . 17722 1 767 . 1 1 271 271 ARG CA C 13 54.186 . . . . . . . 633 R CA . 17722 1 768 . 1 1 271 271 ARG N N 15 119.880 . . . . . . . 633 R N . 17722 1 769 . 1 1 273 273 ILE H H 1 8.383 . . . . . . . 635 I HN . 17722 1 770 . 1 1 273 273 ILE CA C 13 59.160 . . . . . . . 635 I CA . 17722 1 771 . 1 1 273 273 ILE N N 15 113.998 . . . . . . . 635 I N . 17722 1 772 . 1 1 274 274 LEU H H 1 8.443 . . . . . . . 636 L HN . 17722 1 773 . 1 1 274 274 LEU C C 13 177.934 . . . . . . . 636 L C . 17722 1 774 . 1 1 274 274 LEU CA C 13 54.145 . . . . . . . 636 L CA . 17722 1 775 . 1 1 274 274 LEU N N 15 120.739 . . . . . . . 636 L N . 17722 1 776 . 1 1 275 275 GLY H H 1 8.864 . . . . . . . 637 G HN . 17722 1 777 . 1 1 275 275 GLY C C 13 173.522 . . . . . . . 637 G C . 17722 1 778 . 1 1 275 275 GLY CA C 13 43.462 . . . . . . . 637 G CA . 17722 1 779 . 1 1 275 275 GLY N N 15 109.835 . . . . . . . 637 G N . 17722 1 780 . 1 1 276 276 GLU H H 1 8.205 . . . . . . . 638 E HN . 17722 1 781 . 1 1 276 276 GLU C C 13 176.770 . . . . . . . 638 E C . 17722 1 782 . 1 1 276 276 GLU CA C 13 59.285 . . . . . . . 638 E CA . 17722 1 783 . 1 1 276 276 GLU N N 15 121.173 . . . . . . . 638 E N . 17722 1 784 . 1 1 277 277 HIS H H 1 8.027 . . . . . . . 639 H HN . 17722 1 785 . 1 1 277 277 HIS C C 13 174.436 . . . . . . . 639 H C . 17722 1 786 . 1 1 277 277 HIS CA C 13 53.099 . . . . . . . 639 H CA . 17722 1 787 . 1 1 277 277 HIS N N 15 115.559 . . . . . . . 639 H N . 17722 1 788 . 1 1 278 278 THR H H 1 8.390 . . . . . . . 640 T HN . 17722 1 789 . 1 1 278 278 THR C C 13 172.757 . . . . . . . 640 T C . 17722 1 790 . 1 1 278 278 THR CA C 13 53.115 . . . . . . . 640 T CA . 17722 1 791 . 1 1 278 278 THR N N 15 113.922 . . . . . . . 640 T N . 17722 1 792 . 1 1 279 279 LYS H H 1 7.898 . . . . . . . 641 K HN . 17722 1 793 . 1 1 279 279 LYS C C 13 173.659 . . . . . . . 641 K C . 17722 1 794 . 1 1 279 279 LYS CA C 13 55.079 . . . . . . . 641 K CA . 17722 1 795 . 1 1 279 279 LYS N N 15 123.759 . . . . . . . 641 K N . 17722 1 796 . 1 1 280 280 LEU H H 1 9.053 . . . . . . . 642 L HN . 17722 1 797 . 1 1 280 280 LEU C C 13 174.498 . . . . . . . 642 L C . 17722 1 798 . 1 1 280 280 LEU CA C 13 52.812 . . . . . . . 642 L CA . 17722 1 799 . 1 1 280 280 LEU N N 15 131.045 . . . . . . . 642 L N . 17722 1 800 . 1 1 281 281 GLU H H 1 8.096 . . . . . . . 643 E HN . 17722 1 801 . 1 1 281 281 GLU C C 13 172.578 . . . . . . . 643 E C . 17722 1 802 . 1 1 281 281 GLU CA C 13 54.813 . . . . . . . 643 E CA . 17722 1 803 . 1 1 281 281 GLU N N 15 129.537 . . . . . . . 643 E N . 17722 1 804 . 1 1 282 282 VAL H H 1 8.431 . . . . . . . 644 V HN . 17722 1 805 . 1 1 282 282 VAL C C 13 173.860 . . . . . . . 644 V C . 17722 1 806 . 1 1 282 282 VAL CA C 13 60.245 . . . . . . . 644 V CA . 17722 1 807 . 1 1 282 282 VAL N N 15 128.453 . . . . . . . 644 V N . 17722 1 808 . 1 1 283 283 ILE H H 1 8.073 . . . . . . . 645 I HN . 17722 1 809 . 1 1 283 283 ILE C C 13 174.784 . . . . . . . 645 I C . 17722 1 810 . 1 1 283 283 ILE N N 15 126.620 . . . . . . . 645 I N . 17722 1 811 . 1 1 284 284 ILE H H 1 8.892 . . . . . . . 646 I HN . 17722 1 812 . 1 1 284 284 ILE C C 13 177.131 . . . . . . . 646 I C . 17722 1 813 . 1 1 284 284 ILE CA C 13 59.981 . . . . . . . 646 I CA . 17722 1 814 . 1 1 284 284 ILE N N 15 127.729 . . . . . . . 646 I N . 17722 1 815 . 1 1 285 285 GLU H H 1 9.337 . . . . . . . 647 E HN . 17722 1 816 . 1 1 285 285 GLU C C 13 175.750 . . . . . . . 647 E C . 17722 1 817 . 1 1 285 285 GLU CA C 13 55.195 . . . . . . . 647 E CA . 17722 1 818 . 1 1 285 285 GLU N N 15 128.883 . . . . . . . 647 E N . 17722 1 819 . 1 1 286 286 GLU H H 1 8.021 . . . . . . . 648 E HN . 17722 1 820 . 1 1 286 286 GLU N N 15 128.220 . . . . . . . 648 E N . 17722 1 821 . 1 1 289 289 GLU H H 1 7.784 . . . . . . . 651 E HN . 17722 1 822 . 1 1 289 289 GLU CA C 13 55.866 . . . . . . . 651 E CA . 17722 1 823 . 1 1 289 289 GLU N N 15 121.950 . . . . . . . 651 E N . 17722 1 824 . 1 1 290 290 PHE H H 1 7.788 . . . . . . . 652 F HN . 17722 1 825 . 1 1 290 290 PHE C C 13 175.617 . . . . . . . 652 F C . 17722 1 826 . 1 1 290 290 PHE CA C 13 57.551 . . . . . . . 652 F CA . 17722 1 827 . 1 1 290 290 PHE N N 15 121.562 . . . . . . . 652 F N . 17722 1 828 . 1 1 291 291 LYS H H 1 7.728 . . . . . . . 653 K HN . 17722 1 829 . 1 1 291 291 LYS N N 15 123.295 . . . . . . . 653 K N . 17722 1 830 . 1 1 293 293 THR H H 1 7.956 . . . . . . . 655 T HN . 17722 1 831 . 1 1 293 293 THR N N 15 116.119 . . . . . . . 655 T N . 17722 1 832 . 1 1 294 294 VAL H H 1 7.915 . . . . . . . 656 V HN . 17722 1 833 . 1 1 294 294 VAL C C 13 174.936 . . . . . . . 656 V C . 17722 1 834 . 1 1 294 294 VAL CA C 13 61.588 . . . . . . . 656 V CA . 17722 1 835 . 1 1 294 294 VAL N N 15 121.549 . . . . . . . 656 V N . 17722 1 836 . 1 1 295 295 ASP H H 1 7.779 . . . . . . . 657 D HN . 17722 1 837 . 1 1 295 295 ASP N N 15 129.319 . . . . . . . 657 D N . 17722 1 stop_ save_