data_TABLEDUMP save_NOMENCLATURES loop_ _ID _NAME 0 BMRB 1 IUPAC stop_ save_ save_RESTYPES loop_ _ID _NAME 0 polypeptide 1 polydeoxyribonucleotide 2 polyribonucleotide 3 polysaccharide stop_ save_ save_RESIDUES loop_ _ID _TYPEID _LABEL _CODE _NAME _NOMID 0 0 X X "for conversions that apply to all residues" 0 1 0 ALA A ALANINE 0 2 0 ARG R ARGININE 0 3 0 ASP D "ASPARTIC ACID" 0 4 0 ASN N ASPARAGINE 0 5 0 CYS C CYSTEINE 0 6 0 GLU E "GLUTAMIC ACID" 0 7 0 GLN Q GLUTAMINE 0 8 0 GLY G GLYCINE 0 9 0 HIS H HISTIDINE 0 10 0 ILE I ISOLEUCINE 0 11 0 LEU L LEUCINE 0 12 0 LYS K LYSINE 0 13 0 MET M METHIONINE 0 14 0 PHE F PHENYLALANINE 0 15 0 PRO P PROLINE 0 16 0 SER S SERINE 0 17 0 THR T THREONINE 0 18 0 TRP W TRYPTOPHAN 0 19 0 TYR Y TYROSINE 0 20 0 VAL V VALINE 0 21 1 A A . 0 22 1 C C . 0 23 1 G G . 0 24 1 T T . 0 25 2 A A . 0 26 2 C C . 0 27 2 G G . 0 28 2 U U . 0 stop_ save_ save_ATOMS loop_ _ID _RESID _NAME _TYPE _PSEUDO _NOMID 0 0 NH . Y 0 1 0 HN . Y 0 2 0 NN . Y 0 3 0 CO . Y 0 4 0 H . N 0 5 0 N . N 0 6 0 C . N 0 7 1 H H N 0 8 1 HA H N 0 9 1 HB H Y 0 10 1 HB1 H N 0 11 1 HB2 H N 0 12 1 HB3 H N 0 13 1 C C N 0 14 1 CA C N 0 15 1 CB C N 0 16 1 N N N 0 17 1 O O N 0 18 2 H H N 0 19 2 HA H N 0 20 2 HB2 H N 0 21 2 HB3 H N 0 22 2 HG2 H N 0 23 2 HG3 H N 0 24 2 HD2 H N 0 25 2 HD3 H N 0 26 2 HE H N 0 27 2 HH11 H N 0 28 2 HH12 H N 0 29 2 HH21 H N 0 30 2 HH22 H N 0 31 2 C C N 0 32 2 CA C N 0 33 2 CB C N 0 34 2 CG C N 0 35 2 CD C N 0 36 2 CZ C N 0 37 2 N N N 0 38 2 NE N N 0 39 2 NH1 N N 0 40 2 NH2 N N 0 41 2 O O N 0 42 3 H H N 0 43 3 HA H N 0 44 3 HB2 H N 0 45 3 HB3 H N 0 46 3 HD2 H N 0 47 3 C C N 0 48 3 CA C N 0 49 3 CB C N 0 50 3 CG C N 0 51 3 N N N 0 52 3 O O N 0 53 3 OD1 O N 0 54 3 OD2 O N 0 55 4 H H N 0 56 4 HA H N 0 57 4 HB2 H N 0 58 4 HB3 H N 0 59 4 HD21 H N 0 60 4 HD22 H N 0 61 4 C C N 0 62 4 CA C N 0 63 4 CB C N 0 64 4 CG C N 0 65 4 N N N 0 66 4 ND2 N N 0 67 4 O O N 0 68 4 OD1 O N 0 69 5 H H N 0 70 5 HA H N 0 71 5 HB2 H N 0 72 5 HB3 H N 0 73 5 HG H N 0 74 5 C C N 0 75 5 CA C N 0 76 5 CB C N 0 77 5 N N N 0 78 5 O O N 0 79 5 SG S N 0 80 6 H H N 0 81 6 HA H N 0 82 6 HB2 H N 0 83 6 HB3 H N 0 84 6 HG2 H N 0 85 6 HG3 H N 0 86 6 HE2 H N 0 87 6 C C N 0 88 6 CA C N 0 89 6 CB C N 0 90 6 CG C N 0 91 6 CD C N 0 92 6 N N N 0 93 6 O O N 0 94 6 OE1 O N 0 95 6 OE2 O N 0 96 7 H H N 0 97 7 HA H N 0 98 7 HB2 H N 0 99 7 HB3 H N 0 100 7 HG2 H N 0 101 7 HG3 H N 0 102 7 HE21 H N 0 103 7 HE22 H N 0 104 7 C C N 0 105 7 CA C N 0 106 7 CB C N 0 107 7 CG C N 0 108 7 CD C N 0 109 7 N N N 0 110 7 NE2 N N 0 111 7 O O N 0 112 7 OE1 O N 0 113 8 H H N 0 114 8 HA2 H N 0 115 8 HA3 H N 0 116 8 C C N 0 117 8 CA C N 0 118 8 N N N 0 119 8 O O N 0 120 9 H H N 0 121 9 HA H N 0 122 9 HB2 H N 0 123 9 HB3 H N 0 124 9 HD1 H N 0 125 9 HD2 H N 0 126 9 HE1 H N 0 127 9 HE2 H N 0 128 9 C C N 0 129 9 CA C N 0 130 9 CB C N 0 131 9 CG C N 0 132 9 CD2 C N 0 133 9 CE1 C N 0 134 9 N N N 0 135 9 ND1 N N 0 136 9 NE2 N N 0 137 9 O O N 0 138 10 H H N 0 139 10 HA H N 0 140 10 HB H N 0 141 10 HG12 H N 0 142 10 HG13 H N 0 143 10 HG2 H Y 0 144 10 HG21 H N 0 145 10 HG22 H N 0 146 10 HG23 H N 0 147 10 HD1 H Y 0 148 10 HD11 H N 0 149 10 HD12 H N 0 150 10 HD13 H N 0 151 10 C C N 0 152 10 CA C N 0 153 10 CB C N 0 154 10 CG1 C N 0 155 10 CG2 C N 0 156 10 CD1 C N 0 157 10 N N N 0 158 10 O O N 0 159 11 H H N 0 160 11 HA H N 0 161 11 HB2 H N 0 162 11 HB3 H N 0 163 11 HG H N 0 164 11 HD1 H Y 0 165 11 HD11 H N 0 166 11 HD12 H N 0 167 11 HD13 H N 0 168 11 HD2 H Y 0 169 11 HD21 H N 0 170 11 HD22 H N 0 171 11 HD23 H N 0 172 11 C C N 0 173 11 CA C N 0 174 11 CB C N 0 175 11 CG C N 0 176 11 CD1 C N 0 177 11 CD2 C N 0 178 11 N N N 0 179 11 O O N 0 180 12 H H N 0 181 12 HA H N 0 182 12 HB2 H N 0 183 12 HB3 H N 0 184 12 HG2 H N 0 185 12 HG3 H N 0 186 12 HD2 H N 0 187 12 HD3 H N 0 188 12 HE2 H N 0 189 12 HE3 H N 0 190 12 HZ H Y 0 191 12 HZ1 H N 0 192 12 HZ2 H N 0 193 12 HZ3 H N 0 194 12 C C N 0 195 12 CA C N 0 196 12 CB C N 0 197 12 CG C N 0 198 12 CD C N 0 199 12 CE C N 0 200 12 N N N 0 201 12 NZ N N 0 202 12 O O N 0 203 13 H H N 0 204 13 HA H N 0 205 13 HB2 H N 0 206 13 HB3 H N 0 207 13 HG2 H N 0 208 13 HG3 H N 0 209 13 HE H Y 0 210 13 HE1 H N 0 211 13 HE2 H N 0 212 13 HE3 H N 0 213 13 C C N 0 214 13 CA C N 0 215 13 CB C N 0 216 13 CG C N 0 217 13 CE C N 0 218 13 N N N 0 219 13 O O N 0 220 13 SD S N 0 221 14 H H N 0 222 14 HA H N 0 223 14 HB2 H N 0 224 14 HB3 H N 0 225 14 HD1 H N 0 226 14 HD2 H N 0 227 14 HE1 H N 0 228 14 HE2 H N 0 229 14 HZ H N 0 230 14 C C N 0 231 14 CA C N 0 232 14 CB C N 0 233 14 CG C N 0 234 14 CD1 C N 0 235 14 CD2 C N 0 236 14 CE1 C N 0 237 14 CE2 C N 0 238 14 CZ C N 0 239 14 N N N 0 240 14 O O N 0 241 15 H2 H N 0 242 15 H3 H N 0 243 15 HA H N 0 244 15 HB2 H N 0 245 15 HB3 H N 0 246 15 HG2 H N 0 247 15 HG3 H N 0 248 15 HD2 H N 0 249 15 HD3 H N 0 250 15 C C N 0 251 15 CA C N 0 252 15 CB C N 0 253 15 CG C N 0 254 15 CD C N 0 255 15 N N N 0 256 15 O O N 0 257 16 H H N 0 258 16 HA H N 0 259 16 HB2 H N 0 260 16 HB3 H N 0 261 16 HG H N 0 262 16 C C N 0 263 16 CA C N 0 264 16 CB C N 0 265 16 N N N 0 266 16 O O N 0 267 16 OG O N 0 268 17 H H N 0 269 17 HA H N 0 270 17 HB H N 0 271 17 HG1 H N 0 272 17 HG2 H Y 0 273 17 HG21 H N 0 274 17 HG22 H N 0 275 17 HG23 H N 0 276 17 C C N 0 277 17 CA C N 0 278 17 CB C N 0 279 17 CG2 C N 0 280 17 N N N 0 281 17 O O N 0 282 17 OG1 O N 0 283 18 H H N 0 284 18 HA H N 0 285 18 HB2 H N 0 286 18 HB3 H N 0 287 18 HD1 H N 0 288 18 HE1 H N 0 289 18 HE3 H N 0 290 18 HZ2 H N 0 291 18 HZ3 H N 0 292 18 HH2 H N 0 293 18 C C N 0 294 18 CA C N 0 295 18 CB C N 0 296 18 CG C N 0 297 18 CD1 C N 0 298 18 CD2 C N 0 299 18 CE2 C N 0 300 18 CE3 C N 0 301 18 CZ2 C N 0 302 18 CZ3 C N 0 303 18 CH2 C N 0 304 18 N N N 0 305 18 NE1 N N 0 306 18 O O N 0 307 19 H H N 0 308 19 HA H N 0 309 19 HB2 H N 0 310 19 HB3 H N 0 311 19 HD1 H N 0 312 19 HD2 H N 0 313 19 HE1 H N 0 314 19 HE2 H N 0 315 19 HH H N 0 316 19 C C N 0 317 19 CA C N 0 318 19 CB C N 0 319 19 CG C N 0 320 19 CD1 C N 0 321 19 CD2 C N 0 322 19 CE1 C N 0 323 19 CE2 C N 0 324 19 CZ C N 0 325 19 N N N 0 326 19 O O N 0 327 19 OH O N 0 328 20 H H N 0 329 20 HA H N 0 330 20 HB H N 0 331 20 HG1 H Y 0 332 20 HG11 H N 0 333 20 HG12 H N 0 334 20 HG13 H N 0 335 20 HG2 H Y 0 336 20 HG21 H N 0 337 20 HG22 H N 0 338 20 HG23 H N 0 339 20 C C N 0 340 20 CA C N 0 341 20 CB C N 0 342 20 CG1 C N 0 343 20 CG2 C N 0 344 20 N N N 0 345 20 O O N 0 346 21 H2 H N 0 347 21 H61 H N 0 348 21 H62 H N 0 349 21 H8 H N 0 350 21 H1' H N 0 351 21 H2' H N 0 352 21 H2'' H N 0 353 21 H3' H N 0 354 21 H4' H N 0 355 21 H5' H N 0 356 21 H5'' H N 0 357 21 C2 C N 0 358 21 C4 C N 0 359 21 C5 C N 0 360 21 C6 C N 0 361 21 C8 C N 0 362 21 C1' C N 0 363 21 C2' C N 0 364 21 C3' C N 0 365 21 C4' C N 0 366 21 C5' C N 0 367 21 N1 N N 0 368 21 N3 N N 0 369 21 N6 N N 0 370 21 N7 N N 0 371 21 N9 N N 0 372 21 O3' O N 0 373 21 O4' O N 0 374 21 O5' O N 0 375 21 OP1 P N 0 376 21 OP2 P N 0 377 21 P P N 0 378 22 H41 H N 0 379 22 H42 H N 0 380 22 H5 H N 0 381 22 H6 H N 0 382 22 H1' H N 0 383 22 H2' H N 0 384 22 H2'' H N 0 385 22 H3' H N 0 386 22 H4' H N 0 387 22 H5' H N 0 388 22 H5'' H N 0 389 22 C2 C N 0 390 22 C4 C N 0 391 22 C5 C N 0 392 22 C6 C N 0 393 22 C1' C N 0 394 22 C2' C N 0 395 22 C3' C N 0 396 22 C4' C N 0 397 22 C5' C N 0 398 22 N1 N N 0 399 22 N3 N N 0 400 22 N4 N N 0 401 22 O2 O N 0 402 22 O3' O N 0 403 22 O4' O N 0 404 22 O5' O N 0 405 22 OP1 P N 0 406 22 OP2 P N 0 407 22 P P N 0 408 23 H1 H N 0 409 23 H21 H N 0 410 23 H22 H N 0 411 23 H8 H N 0 412 23 H1' H N 0 413 23 H2' H N 0 414 23 H2'' H N 0 415 23 H3' H N 0 416 23 H4' H N 0 417 23 H5' H N 0 418 23 H5'' H N 0 419 23 C2 C N 0 420 23 C4 C N 0 421 23 C5 C N 0 422 23 C6 C N 0 423 23 C8 C N 0 424 23 C1' C N 0 425 23 C2' C N 0 426 23 C3' C N 0 427 23 C4' C N 0 428 23 C5' C N 0 429 23 N1 N N 0 430 23 N2 N N 0 431 23 N3 N N 0 432 23 N7 N N 0 433 23 N9 N N 0 434 23 O6 O N 0 435 23 O3' O N 0 436 23 O4' O N 0 437 23 O5' O N 0 438 23 OP1 P N 0 439 23 OP2 P N 0 440 23 P P N 0 441 24 H3 H N 0 442 24 H6 H N 0 443 24 H7 H N 0 444 24 H71 H N 0 445 24 H72 H N 0 446 24 H73 H N 0 447 24 H1' H N 0 448 24 H2' H N 0 449 24 H2'' H N 0 450 24 H3' H N 0 451 24 H4' H N 0 452 24 H5' H N 0 453 24 H5'' H N 0 454 24 C2 C N 0 455 24 C4 C N 0 456 24 C5 C N 0 457 24 C6 C N 0 458 24 C7 C N 0 459 24 C1' C N 0 460 24 C2' C N 0 461 24 C3' C N 0 462 24 C4' C N 0 463 24 C5' C N 0 464 24 N1 N N 0 465 24 N3 N N 0 466 24 O2 O N 0 467 24 O4 O N 0 468 24 OP1 P N 0 469 24 OP2 P N 0 470 24 P P N 0 471 25 H2 H N 0 472 25 H61 H N 0 473 25 H62 H N 0 474 25 H8 H N 0 475 25 H1' H N 0 476 25 HO2' H N 0 477 25 H2' H N 0 478 25 H3' H N 0 479 25 H4' H N 0 480 25 H5' H N 0 481 25 H5'' H N 0 482 25 C2 C N 0 483 25 C4 C N 0 484 25 C5 C N 0 485 25 C6 C N 0 486 25 C8 C N 0 487 25 C1' C N 0 488 25 C2' C N 0 489 25 C3' C N 0 490 25 C4' C N 0 491 25 C5' C N 0 492 25 N1 N N 0 493 25 N3 N N 0 494 25 N6 N N 0 495 25 N7 N N 0 496 25 N9 N N 0 497 25 O2' O N 0 498 25 O3' O N 0 499 25 O4' O N 0 500 25 O5' O N 0 501 25 OP1 P N 0 502 25 OP2 P N 0 503 25 P P N 0 504 26 H41 H N 0 505 26 H42 H N 0 506 26 H5 H N 0 507 26 H6 H N 0 508 26 H1' H N 0 509 26 HO2' H N 0 510 26 H2' H N 0 511 26 H3' H N 0 512 26 H4' H N 0 513 26 H5' H N 0 514 26 H5'' H N 0 515 26 C2 C N 0 516 26 C4 C N 0 517 26 C5 C N 0 518 26 C6 C N 0 519 26 C1' C N 0 520 26 C2' C N 0 521 26 C3' C N 0 522 26 C4' C N 0 523 26 C5' C N 0 524 26 N1 N N 0 525 26 N3 N N 0 526 26 N4 N N 0 527 26 O2 O N 0 528 26 O2' O N 0 529 26 O3' O N 0 530 26 O4' O N 0 531 26 O5' O N 0 532 26 OP1 P N 0 533 26 OP2 P N 0 534 26 P P N 0 535 27 H1 H N 0 536 27 H21 H N 0 537 27 H22 H N 0 538 27 H8 H N 0 539 27 H1' H N 0 540 27 HO2' H N 0 541 27 H2' H N 0 542 27 H3' H N 0 543 27 H4' H N 0 544 27 H5' H N 0 545 27 H5'' H N 0 546 27 C2 C N 0 547 27 C4 C N 0 548 27 C5 C N 0 549 27 C6 C N 0 550 27 C8 C N 0 551 27 C1' C N 0 552 27 C2' C N 0 553 27 C3' C N 0 554 27 C4' C N 0 555 27 C5' C N 0 556 27 N1 N N 0 557 27 N2 N N 0 558 27 N3 N N 0 559 27 N7 N N 0 560 27 N9 N N 0 561 27 O6 O N 0 562 27 O2' O N 0 563 27 O3' O N 0 564 27 O4' O N 0 565 27 O5' O N 0 566 27 OP1 P N 0 567 27 OP2 P N 0 568 27 P P N 0 569 28 H3 H N 0 570 28 H5 H N 0 571 28 H6 H N 0 572 28 H1' H N 0 573 28 HO2' H N 0 574 28 H2' H N 0 575 28 H3' H N 0 576 28 H4' H N 0 577 28 H5' H N 0 578 28 H5'' H N 0 579 28 C2 C N 0 580 28 C4 C N 0 581 28 C5 C N 0 582 28 C6 C N 0 583 28 C1' C N 0 584 28 C2' C N 0 585 28 C3' C N 0 586 28 C4' C N 0 587 28 C5' C N 0 588 28 N1 N N 0 589 28 N3 N N 0 590 28 O2 O N 0 591 28 O4 O N 0 592 28 O2' O N 0 593 28 O3' O N 0 594 28 O4' O N 0 595 28 O5' O N 0 596 28 OP1 P N 0 597 28 OP2 P N 0 598 28 P P N 0 599 15 HB . Y 0 600 15 HB# . Y 0 601 15 QB . Y 0 602 15 HB* . Y 0 603 15 HG . Y 0 604 15 HG# . Y 0 605 15 QG . Y 0 606 15 HG* . Y 0 607 15 HD . Y 0 608 15 HD# . Y 0 609 15 QD . Y 0 610 15 HD* . Y 0 611 8 HA . Y 0 612 8 HA# . Y 0 613 8 QA . Y 0 614 8 HA* . Y 0 615 8 QA . Y 1 616 1 HB# . Y 0 617 1 HB* . Y 0 618 1 QB . Y 0 619 1 MB . Y 1 620 2 HB . Y 0 621 2 HB# . Y 0 622 2 QB . Y 0 623 2 HB* . Y 0 624 2 HG . Y 0 625 2 HG# . Y 0 626 2 QG . Y 0 627 2 HG* . Y 0 628 2 HD . Y 0 629 2 HD# . Y 0 630 2 QD . Y 0 631 2 HD* . Y 0 632 2 HH1 . Y 0 633 2 HH2 . Y 0 634 4 HB . Y 0 635 4 HB# . Y 0 636 4 QB . Y 0 637 4 HB* . Y 0 638 4 HD2 . Y 0 639 4 QD2 . Y 0 640 4 ND . Y 0 641 3 HB . Y 0 642 3 HB# . Y 0 643 3 QB . Y 0 644 3 HB* . Y 0 645 5 HB . Y 0 646 5 HB# . Y 0 647 5 QB . Y 0 648 5 HB* . Y 0 649 7 HB . Y 0 650 7 HB# . Y 0 651 7 QB . Y 0 652 7 HB* . Y 0 653 7 HG . Y 0 654 7 HG# . Y 0 655 7 HG* . Y 0 656 7 QG . Y 0 657 7 HE . Y 0 658 7 QE2 . Y 0 659 7 HE1 . Y 0 660 7 HE2 . Y 0 661 7 NE . Y 0 662 6 HB . Y 0 663 6 HB# . Y 0 664 6 QB . Y 0 665 6 HB* . Y 0 666 6 HG . Y 0 667 6 HG# . Y 0 668 6 QG . Y 0 669 6 HG* . Y 0 670 9 HB . Y 0 671 9 HB# . Y 0 672 9 QB . Y 0 673 9 HB* . Y 0 674 10 HG1 . Y 0 675 10 HG1# . Y 0 676 10 QG1 . Y 0 677 10 HG1* . Y 0 678 10 HG2# . Y 0 679 10 HG2* . Y 0 680 10 QG2 . Y 0 681 10 CD . Y 0 682 10 HD . Y 0 683 10 HD1# . Y 0 684 10 HD1* . Y 0 685 10 QD1 . Y 0 686 11 HB . Y 0 687 11 HB# . Y 0 688 11 HB* . Y 0 689 11 QB . Y 0 690 11 HD1# . Y 0 691 11 QD1 . Y 0 692 11 HD1* . Y 0 693 11 HD2# . Y 0 694 11 QD2 . Y 0 695 11 HD2* . Y 0 696 11 CD . Y 0 697 11 CD# . Y 0 698 11 CD* . Y 0 699 11 HD . Y 0 700 11 HD# . Y 0 701 11 QD . Y 0 702 11 QQD . Y 0 703 12 HB . Y 0 704 12 HB# . Y 0 705 12 HB* . Y 0 706 12 QB . Y 0 707 12 HG . Y 0 708 12 HG# . Y 0 709 12 QG . Y 0 710 12 HG* . Y 0 711 12 HD . Y 0 712 12 HD# . Y 0 713 12 QD . Y 0 714 12 HD* . Y 0 715 12 HE . Y 0 716 12 HE# . Y 0 717 12 QE . Y 0 718 12 HE* . Y 0 719 12 HZ# . Y 0 720 12 QZ . Y 0 721 12 HZ* . Y 0 722 13 HB . Y 0 723 13 HB# . Y 0 724 13 HB* . Y 0 725 13 QB . Y 0 726 13 HG . Y 0 727 13 HG# . Y 0 728 13 HG* . Y 0 729 13 QG . Y 0 730 13 HE# . Y 0 731 13 HE* . Y 0 732 13 QE . Y 0 733 14 HB . Y 0 734 14 HB# . Y 0 735 14 HB* . Y 0 736 14 QB . Y 0 737 14 CD . Y 0 738 14 CD# . Y 0 739 14 CD* . Y 0 740 14 HD . Y 0 741 14 HD# . Y 0 742 14 HD* . Y 0 743 14 QD . Y 0 744 14 CE . Y 0 745 14 CE# . Y 0 746 14 CE* . Y 0 747 14 HE . Y 0 748 14 HE# . Y 0 749 14 HE* . Y 0 750 14 QE . Y 0 751 16 HB . Y 0 752 16 HB# . Y 0 753 16 HB* . Y 0 754 16 QB . Y 0 755 17 CG . Y 0 756 17 HG . Y 0 757 17 HG# . Y 0 758 17 HG2# . Y 0 759 17 HG2* . Y 0 760 17 QG2 . Y 0 761 18 HB . Y 0 762 18 HB# . Y 0 763 18 HB* . Y 0 764 18 QB . Y 0 765 19 HB . Y 0 766 19 HB# . Y 0 767 19 HB* . Y 0 768 19 QB . Y 0 769 19 CD . Y 0 770 19 CD# . Y 0 771 19 CD* . Y 0 772 19 HD . Y 0 773 19 HD# . Y 0 774 19 HD* . Y 0 775 19 QD . Y 0 776 19 CE . Y 0 777 19 CE# . Y 0 778 19 CE* . Y 0 779 19 HE . Y 0 780 19 HE# . Y 0 781 19 HE* . Y 0 782 19 QE . Y 0 783 20 HG1# . Y 0 784 20 HG1* . Y 0 785 20 QG1 . Y 0 786 20 HG2# . Y 0 787 20 HG2* . Y 0 788 20 QG2 . Y 0 789 20 MG1 . Y 1 790 20 MG2 . Y 1 791 20 QG . Y 1 792 20 HG . Y 0 793 20 QG . Y 0 794 20 QQG . Y 0 795 20 CG# . Y 0 796 20 HG# . Y 0 stop_ save_ save_ISOTOPES loop_ _TYPE _ISOTOPE H 1 H 2 H 3 C 13 N 14 N 15 O 17 P 31 S 33 F 19 Cd 111 Cd 113 Ca 43 stop_ save_ save_PSEUDOS loop_ _ID _ATOMID 0 4 1 4 2 5 3 6 599 244 599 245 600 244 600 245 601 244 601 245 602 244 602 245 603 246 603 247 604 246 604 247 605 246 605 247 606 246 606 247 607 248 607 249 608 248 608 249 609 248 609 249 610 248 610 249 611 114 611 115 612 114 612 115 613 114 613 115 614 114 614 115 9 10 9 11 9 12 616 10 616 11 616 12 617 10 617 11 617 12 618 10 618 11 618 12 620 20 620 21 621 20 621 21 622 20 622 21 623 20 623 21 624 22 624 23 625 22 625 23 626 22 626 23 627 22 627 23 628 24 628 25 629 24 629 25 630 24 630 25 631 24 631 25 632 27 632 28 633 29 633 30 634 57 634 58 635 57 635 58 636 57 636 58 637 57 637 58 638 59 638 60 639 59 639 60 640 66 641 44 641 45 642 44 642 45 643 44 643 45 644 44 644 45 645 71 645 72 646 71 646 72 647 71 647 72 648 71 648 72 649 98 649 99 650 98 650 99 651 98 651 99 652 98 652 99 653 100 653 101 654 100 654 101 655 100 655 101 656 100 656 101 657 102 657 103 658 102 658 103 659 102 660 103 661 110 662 82 662 83 663 82 663 83 664 82 664 83 665 82 665 83 666 84 666 85 667 84 667 85 668 84 668 85 669 84 669 85 670 122 670 123 671 122 671 123 672 122 672 123 673 122 673 123 674 141 674 142 675 141 675 142 676 141 676 142 677 141 677 142 143 144 143 145 143 146 678 144 678 145 678 146 679 144 679 145 679 146 680 144 680 145 680 146 681 156 682 148 682 149 682 150 147 148 147 149 147 150 683 148 683 149 683 150 684 148 684 149 684 150 685 148 685 149 685 150 686 161 686 162 687 161 687 162 688 161 688 162 689 161 689 162 164 165 164 166 164 167 690 165 690 166 690 167 691 165 691 166 691 167 692 165 692 166 692 167 168 169 168 170 168 171 693 169 693 170 693 171 694 169 694 170 694 171 695 169 695 170 695 171 696 176 696 177 697 176 697 177 698 176 698 177 699 165 699 166 699 167 699 169 699 170 699 171 700 165 700 166 700 167 700 169 700 170 700 171 701 165 701 166 701 167 701 169 701 170 701 171 702 165 702 166 702 167 702 169 702 170 702 171 703 182 703 183 704 182 704 183 705 182 705 183 706 182 706 183 707 184 707 185 708 184 708 185 709 184 709 185 710 184 710 185 711 186 711 187 712 186 712 187 713 186 713 187 714 186 714 187 715 188 715 189 716 188 716 189 717 188 717 189 718 188 718 189 190 191 190 192 190 193 719 191 719 192 719 193 720 191 720 192 720 193 721 191 721 192 721 193 722 205 722 206 723 205 723 206 724 205 724 206 725 205 725 206 726 207 726 208 727 207 727 208 728 207 728 208 729 207 729 208 209 210 209 211 209 212 730 210 730 211 730 212 731 210 731 211 731 212 732 210 732 211 732 212 733 223 733 224 734 223 734 224 735 223 735 224 736 223 736 224 737 234 737 235 738 234 738 235 739 234 739 235 740 225 740 226 741 225 741 226 742 225 742 226 743 225 743 226 744 236 744 237 745 236 745 237 746 236 746 237 747 227 747 228 748 227 748 228 749 227 749 228 750 227 750 228 751 259 751 260 752 259 752 260 753 259 753 260 754 259 754 260 755 279 756 273 756 274 756 275 272 273 272 274 272 275 757 273 757 274 757 275 758 273 758 274 758 275 759 273 759 274 759 275 760 273 760 274 760 275 761 285 761 286 762 285 762 286 763 285 763 286 764 285 764 286 765 309 765 310 766 309 766 310 767 309 767 310 768 309 768 310 769 320 769 321 770 320 770 321 771 320 771 321 772 311 772 312 773 311 773 312 774 311 774 312 775 311 775 312 776 322 776 323 777 322 777 323 778 322 778 323 779 313 779 314 780 313 780 314 781 313 781 314 782 313 782 314 331 332 331 333 331 334 783 332 783 333 783 334 784 332 784 333 784 334 785 332 785 333 785 334 335 336 335 337 335 338 786 336 786 337 786 338 787 336 787 337 787 338 788 336 788 337 788 338 792 332 792 333 792 334 792 336 792 337 792 338 793 332 793 333 793 334 793 336 793 337 793 338 794 332 794 333 794 334 794 336 794 337 794 338 795 342 795 343 796 332 796 333 796 334 796 336 796 337 796 338 stop_ save_ save_AMBICODES loop_ _ATOMID _AMBICODE 7 2 7 3 8 2 8 3 9 2 9 3 10 2 10 3 11 2 11 3 12 2 12 3 13 2 13 3 14 2 14 3 15 2 15 3 16 2 16 3 18 2 18 3 19 2 19 3 20 3 21 3 22 3 23 3 24 3 25 3 26 2 26 3 27 3 28 3 29 3 30 3 31 2 31 3 32 2 32 3 33 2 33 3 34 2 34 3 35 2 35 3 36 2 36 3 37 2 37 3 38 2 38 3 39 3 40 3 42 2 42 3 43 2 43 3 44 3 45 3 46 2 46 3 47 2 47 3 48 2 48 3 49 2 49 3 50 2 50 3 51 2 51 3 55 2 55 3 56 2 56 3 57 3 58 3 59 3 60 3 61 2 61 3 62 2 62 3 63 2 63 3 64 2 64 3 65 2 65 3 66 2 66 3 69 2 69 3 70 2 70 3 71 3 72 3 73 2 73 3 74 2 74 3 75 2 75 3 76 2 76 3 77 2 77 3 79 2 79 3 80 2 80 3 81 2 81 3 82 3 83 3 84 3 85 3 86 2 86 3 87 2 87 3 88 2 88 3 89 2 89 3 90 2 90 3 91 2 91 3 92 2 92 3 96 2 96 3 97 2 97 3 98 3 99 3 100 3 101 3 102 3 103 3 104 2 104 3 105 2 105 3 106 2 106 3 107 2 107 3 108 2 108 3 109 2 109 3 110 2 110 3 113 2 113 3 114 3 115 3 116 2 116 3 117 2 117 3 118 2 118 3 120 2 120 3 121 2 121 3 122 3 123 3 124 2 124 3 125 2 125 3 126 2 126 3 127 2 127 3 128 2 128 3 129 2 129 3 130 2 130 3 131 2 131 3 132 2 132 3 133 2 133 3 134 2 134 3 135 2 135 3 136 2 136 3 138 2 138 3 139 2 139 3 140 2 140 3 141 3 142 3 143 2 143 3 144 2 144 3 145 2 145 3 146 2 146 3 147 2 147 3 148 2 148 3 149 2 149 3 150 2 150 3 151 2 151 3 152 2 152 3 153 2 153 3 154 2 154 3 155 2 155 3 156 2 156 3 157 2 157 3 159 2 159 3 160 2 160 3 161 3 162 3 163 2 163 3 164 3 165 3 166 3 167 3 168 3 169 3 170 3 171 3 172 2 172 3 173 2 173 3 174 2 174 3 175 2 175 3 176 3 177 3 178 2 178 3 180 2 180 3 181 2 181 3 182 3 183 3 184 3 185 3 186 3 187 3 188 3 189 3 190 2 190 3 191 2 191 3 192 2 192 3 193 2 193 3 194 2 194 3 195 2 195 3 196 2 196 3 197 2 197 3 198 2 198 3 199 2 199 3 200 2 200 3 201 2 201 3 203 2 203 3 204 2 204 3 205 3 206 3 207 3 208 3 209 2 209 3 210 2 210 3 211 2 211 3 212 2 212 3 213 2 213 3 214 2 214 3 215 2 215 3 216 2 216 3 217 2 217 3 218 2 218 3 220 2 220 3 221 2 221 3 222 2 222 3 223 3 224 3 225 2 226 2 227 2 228 2 229 2 229 3 230 2 230 3 231 2 231 3 232 2 232 3 233 2 233 3 234 2 235 2 236 2 237 2 238 2 238 3 239 2 239 3 241 3 242 3 243 2 243 3 244 3 245 3 246 3 247 3 248 3 249 3 250 2 250 3 251 2 251 3 252 2 252 3 253 2 253 3 254 2 254 3 255 2 255 3 257 2 257 3 258 2 258 3 259 3 260 3 261 2 261 3 262 2 262 3 263 2 263 3 264 2 264 3 265 2 265 3 268 2 268 3 269 2 269 3 270 2 270 3 271 2 271 3 272 2 272 3 273 2 273 3 274 2 274 3 275 2 275 3 276 2 276 3 277 2 277 3 278 2 278 3 279 2 279 3 280 2 280 3 283 2 283 3 284 2 284 3 285 3 286 3 287 2 287 3 288 2 288 3 289 2 289 3 290 2 290 3 291 2 291 3 292 2 292 3 293 2 293 3 294 2 294 3 295 2 295 3 296 2 296 3 297 2 297 3 298 2 298 3 299 2 299 3 300 2 300 3 301 2 301 3 302 2 302 3 303 2 303 3 304 2 304 3 305 2 305 3 307 2 307 3 308 2 308 3 309 3 310 3 311 2 312 2 313 2 314 2 315 2 315 3 316 2 316 3 317 2 317 3 318 2 318 3 319 2 319 3 320 2 321 2 322 2 323 2 324 2 324 3 325 2 325 3 327 2 327 3 328 2 328 3 329 2 329 3 330 2 330 3 331 3 332 3 333 3 334 3 335 3 336 3 337 3 338 3 339 2 339 3 340 2 340 3 341 2 341 3 342 3 343 3 344 2 344 3 stop_ save_ save_AMBIREPLACE loop_ _RESID _ATOMID1 _ATOMID2 _ORGCODE _NEWCODE 15 244 245 2 1 15 246 247 2 1 15 248 249 2 1 8 114 115 2 1 1 9 9 2 1 1 10 10 2 1 1 11 11 2 1 1 12 12 2 1 2 20 21 2 1 2 22 23 2 1 2 24 25 2 1 2 27 28 2 1 2 29 30 2 1 2 39 40 2 1 3 44 45 2 1 4 57 58 2 1 4 59 60 2 1 5 71 72 2 1 6 82 83 2 1 6 84 85 2 1 7 98 99 2 1 7 100 101 2 1 7 102 103 2 1 9 122 123 2 1 10 141 142 2 1 10 143 143 2 1 10 144 144 2 1 10 145 145 2 1 10 146 146 2 1 10 147 147 2 1 10 148 148 2 1 10 149 149 2 1 10 150 150 2 1 11 161 162 2 1 11 164 168 2 1 11 176 177 2 1 12 182 183 2 1 12 184 185 2 1 12 186 187 2 1 12 188 189 2 1 12 190 190 2 1 12 191 191 2 1 12 192 192 2 1 12 193 193 2 1 13 205 206 2 1 13 207 208 2 1 13 209 209 2 1 13 210 210 2 1 13 211 211 2 1 13 212 212 2 1 14 223 224 2 1 14 225 226 2 1 14 225 226 3 1 14 227 228 2 1 14 227 228 3 1 14 234 235 2 1 14 234 235 3 1 14 236 237 2 1 14 236 237 3 1 16 259 260 2 1 17 272 272 2 1 17 273 273 2 1 17 274 274 2 1 17 274 275 2 1 18 285 286 2 1 19 309 310 2 1 19 311 312 2 1 19 311 312 3 1 19 313 314 2 1 19 313 314 3 1 19 320 321 2 1 19 320 321 3 1 19 322 323 2 1 19 322 323 3 1 20 331 335 2 1 20 342 343 2 1 stop_ save_ save_CHEMSHIFTS loop_ _ATOMID _SHIFTAVG _SHIFTSTD _SHIFTMIN _SHIFTMAX 7 8.18336296081543 0.6068654656410217 3.5299999713897705 11.579999923706055 8 4.259343147277832 0.4362456500530243 1.5 6.513999938964844 9 1.3616589307785034 0.25538280606269836 -0.8299999833106995 3.115000009536743 13 177.71481323242188 2.221801280975342 164.4770050048828 185.41700744628906 14 53.13434982299805 2.016859769821167 43.0 65.51599884033203 15 18.948888778686523 1.8673434257507324 9.788999557495117 32.98500061035156 16 123.16700744628906 3.626511573791504 77.0999984741211 142.80999755859375 18 8.241841316223145 0.6133612394332886 4.920000076293945 12.6899995803833 19 4.291805744171143 0.4527069926261902 1.340000033378601 6.440000057220459 20 1.7976605892181396 0.27193570137023926 -0.44699999690055847 3.4100000858306885 21 1.7761716842651367 0.2783481180667877 -0.4300000071525574 3.2899999618530273 22 1.5748260021209717 0.26755428314208984 -0.5659999847412109 3.3499999046325684 23 1.557114601135254 0.28577813506126404 -0.75 3.3919999599456787 24 3.1234443187713623 0.2346794754266739 0.8970000147819519 4.691999912261963 25 3.115952968597412 0.2447657436132431 1.1649999618530273 4.2779998779296875 26 7.378479480743408 0.6275458931922913 3.0799999237060547 11.880000114440918 27 6.856222629547119 0.4680216312408447 5.820000171661377 9.819999694824219 28 6.796541213989258 0.4251609444618225 5.820000171661377 10.72700023651123 29 6.794338703155518 0.40268707275390625 4.590000152587891 9.699999809265137 30 6.761848449707031 0.40126416087150574 4.590000152587891 9.210000038146973 31 176.4571075439453 2.091878890991211 167.44000244140625 184.50999450683594 32 56.79538345336914 2.3508925437927246 45.0 67.9800033569336 33 30.61654281616211 1.8891187906265259 20.95400047302246 42.50400161743164 34 27.210186004638672 1.291922926902771 12.170000076293945 38.439998626708984 35 43.13298034667969 0.9729518294334412 29.709999084472656 49.0620002746582 36 159.6145477294922 2.6666741371154785 156.1999969482422 175.66200256347656 37 120.79438781738281 3.7791709899902344 103.5999984741211 137.60000610351562 38 92.23987579345703 14.368425369262695 7.28000020980835 145.59500122070312 39 74.41557312011719 7.891881942749023 67.5999984741211 112.5 40 75.50045776367188 8.49844741821289 70.0999984741211 111.9000015258789 42 8.321893692016602 0.5777483582496643 4.159999847412109 12.612000465393066 43 4.604900360107422 0.3150860369205475 2.3299999237060547 6.341000080108643 44 2.7248897552490234 0.27397608757019043 -0.38999998569488525 6.599999904632568 45 2.681379556655884 0.2807474434375763 0.5899999737739563 4.579999923706055 46 12.300000190734863 0.0 12.300000190734863 12.300000190734863 47 176.42279052734375 1.8115376234054565 166.8000030517578 182.6999969482422 48 54.62908172607422 2.083756446838379 39.79999923706055 62.48500061035156 49 40.80725860595703 1.695499300956726 28.0 51.090999603271484 50 179.25302124023438 1.8885897397994995 170.72000122070312 183.94000244140625 51 120.73811340332031 3.9755356311798096 101.9000015258789 143.52000427246094 55 8.3493070602417 0.640728235244751 2.609999895095825 12.918999671936035 56 4.674936294555664 0.3694152235984802 1.7519999742507935 6.389999866485596 57 2.8112447261810303 0.3151654005050659 0.18000000715255737 4.46999979019165 58 2.768383502960205 0.34137025475502014 -0.09000000357627869 4.46999979019165 59 7.338274002075195 0.48829030990600586 3.549999952316284 9.65999984741211 60 7.145049571990967 0.5042346715927124 3.049999952316284 10.800000190734863 61 175.32281494140625 1.8566398620605469 168.22999572753906 181.89999389648438 62 53.49118423461914 1.9407789707183838 41.3129997253418 62.130001068115234 63 38.63368606567383 1.764528512954712 28.643999099731445 55.09000015258789 64 176.8002166748047 1.3798696994781494 166.3990020751953 181.1999969482422 65 119.0167007446289 4.119757175445557 103.69999694824219 137.49000549316406 66 112.8294906616211 2.383849620819092 102.32599639892578 133.58999633789062 69 8.406757354736328 0.6601234674453735 4.730000019073486 12.119999885559082 70 4.687618732452393 0.5547476410865784 1.6399999856948853 6.429999828338623 71 2.954287052154541 0.460562139749527 -0.5400000214576721 4.651000022888184 72 2.9052863121032715 0.48722580075263977 -0.8299999833106995 4.685999870300293 73 1.9451111555099487 1.5614346265792847 0.25 7.392000198364258 74 174.82334899902344 2.1022791862487793 166.73300170898438 182.72500610351562 75 57.887752532958984 3.3872811794281006 42.45199966430664 68.53500366210938 76 33.46088409423828 6.525407314300537 19.774999618530273 62.06999969482422 77 120.18241882324219 4.629947662353516 100.4800033569336 135.88999938964844 80 8.337700843811035 0.6065372824668884 4.308000087738037 12.170000076293945 81 4.254471778869629 0.4141334295272827 1.7699999809265137 6.289999961853027 82 2.031355142593384 0.21331636607646942 0.25 3.440000057220459 83 2.013735055923462 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1.245168924331665 17.299999237060547 40.5 198 28.876632690429688 1.28242826461792 21.198999404907227 42.599998474121094 199 41.82692337036133 0.9369820356369019 29.215999603271484 52.19599914550781 200 121.0545883178711 3.8906848430633545 101.0999984741211 140.3000030517578 201 66.9323501586914 43.8060417175293 31.0 131.0399932861328 203 8.251733779907227 0.6073009967803955 4.864999771118164 11.890000343322754 204 4.396665096282959 0.4784333407878876 1.809999942779541 6.349999904632568 205 2.038618803024292 0.34197166562080383 -1.0499999523162842 4.070000171661377 206 2.005225896835327 0.3516642153263092 -0.9900000095367432 3.1500000953674316 207 2.431809425354004 0.3623957633972168 -0.4050000011920929 4.400000095367432 208 2.4028611183166504 0.39425352215766907 -0.4690000116825104 4.239999771118164 209 1.888750672340393 0.5048550963401794 -0.20999999344348907 17.059999465942383 213 176.22779846191406 2.1191728115081787 168.1999969482422 183.15899658203125 214 56.13874435424805 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598 -3.1771080493927 1.6144437789916992 -5.01800012588501 0.25 10 1.3616589307785034 0.25538280606269836 -0.8299999833106995 3.115000009536743 11 1.3616589307785034 0.25538280606269836 -0.8299999833106995 3.115000009536743 12 1.3616589307785034 0.25538280606269836 -0.8299999833106995 3.115000009536743 144 0.7865827679634094 0.27123308181762695 -1.1399999856948853 1.7699999809265137 145 0.7865827679634094 0.27123308181762695 -1.1399999856948853 1.7699999809265137 146 0.7865827679634094 0.27123308181762695 -1.1399999856948853 1.7699999809265137 148 0.6854375600814819 0.29899269342422485 -1.2200000286102295 2.819999933242798 149 0.6854375600814819 0.29899269342422485 -1.2200000286102295 2.819999933242798 150 0.6854375600814819 0.29899269342422485 -1.2200000286102295 2.819999933242798 165 0.7614075541496277 0.27844923734664917 -1.7599999904632568 2.364000082015991 166 0.7614075541496277 0.27844923734664917 -1.7599999904632568 2.364000082015991 167 0.7614075541496277 0.27844923734664917 -1.7599999904632568 2.364000082015991 169 0.7380712032318115 0.288578599691391 -1.6519999504089355 2.7799999713897705 170 0.7380712032318115 0.288578599691391 -1.6519999504089355 2.7799999713897705 171 0.7380712032318115 0.288578599691391 -1.6519999504089355 2.7799999713897705 191 7.429150104522705 0.6590172052383423 2.250999927520752 9.899999618530273 192 7.429150104522705 0.6590172052383423 2.250999927520752 9.899999618530273 193 7.429150104522705 0.6590172052383423 2.250999927520752 9.899999618530273 210 1.888750672340393 0.5048550963401794 -0.20999999344348907 17.059999465942383 211 1.888750672340393 0.5048550963401794 -0.20999999344348907 17.059999465942383 212 1.888750672340393 0.5048550963401794 -0.20999999344348907 17.059999465942383 273 1.1446566581726074 0.228223979473114 -0.8299999833106995 3.5399999618530273 274 1.1446566581726074 0.228223979473114 -0.8299999833106995 3.5399999618530273 275 1.1446566581726074 0.228223979473114 -0.8299999833106995 3.5399999618530273 332 0.8321104049682617 0.26634013652801514 -1.090000033378601 2.559999942779541 333 0.8321104049682617 0.26634013652801514 -1.090000033378601 2.559999942779541 334 0.8321104049682617 0.26634013652801514 -1.090000033378601 2.559999942779541 336 0.8090765476226807 0.2889425754547119 -2.319999933242798 3.319999933242798 337 0.8090765476226807 0.2889425754547119 -2.319999933242798 3.319999933242798 338 0.8090765476226807 0.2889425754547119 -2.319999933242798 3.319999933242798 stop_ save_ save_ATOMNOM loop_ _BMRBID _ATOMID 611 615 9 619 331 789 335 790 331 791 335 791 stop_ save_ save_METHYLS loop_ _RESID _NAME 1 HB1 1 HB2 1 HB3 10 HG21 10 HG22 10 HG23 10 HD11 10 HD12 10 HD13 11 HD11 11 HD12 11 HD13 11 HD21 11 HD22 11 HD23 12 HZ1 12 HZ2 12 HZ3 13 HE1 13 HE2 13 HE3 17 HG21 17 HG22 17 HG23 20 HG11 20 HG12 20 HG13 20 HG21 20 HG22 20 HG23 stop_ save_ save_METHYLENES loop_ _TYPEID _RESLABEL _RESCODE _ATOM1 _ATOM2 _NEW1 _NEW2 0 PRO P HB1 HB2 HB2 HB3 0 PRO P HG1 HG2 HG2 HG3 0 PRO P HD1 HD2 HD2 HD3 0 GLY G HA1 HA2 HA2 HA3 0 ARG R HB1 HB2 HB2 HB3 0 ARG R HG1 HG2 HG2 HG3 0 ARG R HD1 HD2 HD2 HD3 0 ASN N HB1 HB2 HB2 HB3 0 ASP D HB1 HB2 HB2 HB3 0 CYS C HB1 HB2 HB2 HB3 0 GLN Q HB1 HB2 HB2 HB3 0 GLN Q HG1 HG2 HG2 HG3 0 GLU E HB1 HB2 HB2 HB3 0 GLU E HG1 HG2 HG2 HG3 0 HIS H HB1 HB2 HB2 HB3 0 ILE I HG11 HG12 HG12 HG13 0 LEU L HB1 HB2 HB2 HB3 0 LYS K HB1 HB2 HB2 HB3 0 LYS K HG1 HG2 HG2 HG3 0 LYS K HD1 HD2 HD2 HD3 0 LYS K HE1 HE2 HE2 HE3 0 MET M HB1 HB2 HB2 HB3 0 MET M HG1 HG2 HG2 HG3 0 PHE F HB1 HB2 HB2 HB3 0 SER S HB1 HB2 HB2 HB3 0 TRP W HB1 HB2 HB2 HB3 0 TYR Y HB1 HB2 HB2 HB3 stop_ save_