NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
24285 | 2k1p | cing | 1-original | 1 | STAR | distance | NOE | ambi |
data_distance_constraints ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _NMR_STAR_version Aria 1.1 development save_ ############################ # Computer software used # ############################ save_Aria _Saveframe_category software _Name Aria _Version 1.1 _Details ARIA 1.1 is using CNS 1.1 loop_ _Vendor _Address _Electronic_address "Dr. Michael Nilges, Institut Pasteur" ; Unite de Bioinformatique "Structurale," Institut "Pasteur," 25-28 rue du Dr "Roux," 75015 "Paris," France ; nilges@pasteur.fr stop_ loop_ _Task Automated NOE assignment NMR structure calculation stop_ loop_ _Citation_label $reference_1 $reference_2 stop_ save_ ########################## # Distance Constraints # ########################## save_distance_constraints _Saveframe_category distance_constraints _Details ; Derived from the file(s): /scratchn/fionna/aria/run23/structures/it8/unambig.tbl May contain ambiguous and non-ambiguous distance constraints ; _Constraint_type NOE _Software_label $Aria _Original_atom_nomenclature Aria _Averaging_method SUM _Floating_chirality ? # Determines how violations are calculated # Enumeration: # all All stereo groups were left floating # none All stereo groups were stereospecifically assigned # aromatics Only PHE and TYR ring atoms were left floating # partial Some stereo groups were floating # An assignment save_frame (presented below) # should be filled out to identify those floats _Potential_function ? # Please provide a value like: # "biharmonic," "square," soft square _Function_detail ; Described in: -1- M. Nilges and S.I. O'Donoghue. Ambiguous NOEs and automated NOE assignment. Prog.NMR spectr. "32:107-139," 1998 -2- "Linge,J.P.," "O'Donoghue,S.I." and "Nilges,M." in Methods "Enzymol.," Nuclear Magnetic Resonance of Biological Macromolecules Part "B.:71-90," Academic "Press," 2001 ; loop_ _Constraint_ID _Constraint_tree_node_ID _Constraint_tree_down_node_ID _Constraint_tree_right_node_ID _Constraint_tree_logic_operation 1 1 2 . OR 1 2 . 3 . 1 3 . . . 2 1 2 . OR 2 2 . 3 . 2 3 . 4 . 2 4 . 5 . 2 5 . . . 3 1 2 . OR 3 2 . 3 . 3 3 . . . 4 1 2 . OR 4 2 . 3 . 4 3 . 4 . 4 4 . 5 . 4 5 . . . 5 1 . . . 6 1 . . . 7 1 . . . 8 1 . . . 9 1 . . . 10 1 . . . 11 1 . . . 12 1 . . . 13 1 . . . 14 1 . . . 15 1 . . . 16 1 . . . 17 1 . . . 18 1 . . . 19 1 . . . 20 1 . . . 21 1 . . . 22 1 . . . 23 1 . . . 24 1 . . . 25 1 . . . 26 1 . . . 27 1 . . . 28 1 . . . 29 1 . . . 30 1 . . . 31 1 . . . 32 1 . . . 33 1 . . . 34 1 . . . 35 1 . . . 36 1 . . . 37 1 . . . 38 1 . . . 39 1 . . . 40 1 . . . 41 1 . . . 42 1 . . . 43 1 . . . 44 1 . . . 45 1 . . . 46 1 . . . 47 1 . . . 48 1 . . . 49 1 . . . 50 1 2 . OR 50 2 . 3 . 50 3 . . . 51 1 2 . OR 51 2 . 3 . 51 3 . . . 52 1 2 . OR 52 2 . 3 . 52 3 . . . 53 1 2 . OR 53 2 . 3 . 53 3 . . . 54 1 2 . OR 54 2 . 3 . 54 3 . . . 55 1 . . . 56 1 . . . 57 1 . . . 58 1 . . . 59 1 . . . 60 1 . . . 61 1 . . . 62 1 . . . 63 1 . . . 64 1 . . . 65 1 . . . 66 1 . . . 67 1 . . . 68 1 . . . 69 1 . . . 70 1 . . . 71 1 . . . 72 1 . . . 73 1 . . . 74 1 . . . 75 1 . . . 76 1 . . . 77 1 . . . 78 1 . . . 79 1 . . . 80 1 . . . 81 1 . . . 82 1 . . . 83 1 2 . OR 83 2 . 3 . 83 3 . . . 84 1 2 . OR 84 2 . 3 . 84 3 . . . 85 1 . . . 86 1 2 . OR 86 2 . 3 . 86 3 . . . 87 1 2 . OR 87 2 . 3 . 87 3 . 4 . 87 4 . 5 . 87 5 . . . 88 1 . . . 89 1 . . . 90 1 . . . 91 1 . . . 92 1 . . . 93 1 2 . OR 93 2 . 3 . 93 3 . . . 94 1 . . . 95 1 . . . 96 1 2 . OR 96 2 . 3 . 96 3 . . . 97 1 . . . 98 1 . . . 99 1 2 . OR 99 2 . 3 . 99 3 . . . 100 1 2 . OR 100 2 . 3 . 100 3 . . . 101 1 . . . 102 1 . . . 103 1 2 . OR 103 2 . 3 . 103 3 . . . 104 1 . . . 105 1 . . . 106 1 . . . 107 1 . . . 108 1 . . . 109 1 . . . 110 1 2 . OR 110 2 . 3 . 110 3 . . . 111 1 2 . OR 111 2 . 3 . 111 3 . . . 112 1 . . . 113 1 . . . 114 1 . . . 115 1 . . . 116 1 . . . 117 1 . . . 118 1 . . . 119 1 . . . 120 1 . . . 121 1 . . . 122 1 . . . 123 1 . . . 124 1 . . . 125 1 . . . 126 1 . . . 127 1 . . . 128 1 . . . 129 1 . . . 130 1 . . . 131 1 . . . 132 1 . . . 133 1 2 . OR 133 2 . 3 . 133 3 . . . 134 1 . . . 135 1 . . . 136 1 . . . 137 1 . . . 138 1 . . . 139 1 . . . 140 1 . . . 141 1 2 . OR 141 2 . 3 . 141 3 . . . 142 1 . . . 143 1 . . . 144 1 . . . 145 1 . . . 146 1 . . . 147 1 . . . 148 1 . . . 149 1 . . . 150 1 . . . 151 1 . . . 152 1 . . . 153 1 . . . 154 1 . . . 155 1 . . . 156 1 . . . 157 1 . . . 158 1 . . . 159 1 . . . 160 1 . . . 161 1 2 . OR 161 2 . 3 . 161 3 . . . 162 1 2 . OR 162 2 . 3 . 162 3 . . . 163 1 . . . 164 1 . . . 165 1 . . . 166 1 . . . 167 1 . . . 168 1 . . . 169 1 . . . 170 1 . . . 171 1 . . . 172 1 . . . 173 1 . . . 174 1 2 . OR 174 2 . 3 . 174 3 . 4 . 174 4 . 5 . 174 5 . . . 175 1 . . . 176 1 2 . OR 176 2 . 3 . 176 3 . . . 177 1 2 . OR 177 2 . 3 . 177 3 . . . 178 1 2 . OR 178 2 . 3 . 178 3 . . . 179 1 2 . OR 179 2 . 3 . 179 3 . . . 180 1 2 . OR 180 2 . 3 . 180 3 . . . 181 1 . . . 182 1 . . . 183 1 . . . 184 1 . . . 185 1 . . . 186 1 2 . OR 186 2 . 3 . 186 3 . 4 . 186 4 . 5 . 186 5 . . . 187 1 2 . OR 187 2 . 3 . 187 3 . . . 188 1 2 . OR 188 2 . 3 . 188 3 . . . 189 1 . . . 190 1 . . . 191 1 . . . 192 1 . . . 193 1 . . . 194 1 . . . 195 1 . . . 196 1 . . . 197 1 . . . 198 1 . . . 199 1 . . . 200 1 . . . 201 1 . . . 202 1 . . . 203 1 . . . 204 1 . . . 205 1 . . . 206 1 . . . 207 1 . . . 208 1 . . . 209 1 . . . 210 1 . . . 211 1 . . . 212 1 . . . 213 1 . . . 214 1 . . . 215 1 . . . 216 1 . . . 217 1 . . . 218 1 . . . 219 1 . . . 220 1 . . . 221 1 . . . 222 1 . . . 223 1 . . . 224 1 . . . 225 1 . . . 226 1 . . . 227 1 . . . 228 1 . . . 229 1 . . . 230 1 . . . 231 1 . . . 232 1 . . . 233 1 . . . 234 1 . . . 235 1 . . . 236 1 . . . 237 1 . . . 238 1 . . . 239 1 . . . 240 1 . . . 241 1 . . . 242 1 . . . 243 1 2 . OR 243 2 . 3 . 243 3 . . . 244 1 . . . 245 1 . . . 246 1 . . . 247 1 . . . 248 1 . . . 249 1 2 . OR 249 2 . 3 . 249 3 . . . 250 1 . . . 251 1 . . . 252 1 . . . 253 1 2 . OR 253 2 . 3 . 253 3 . . . 254 1 . . . 255 1 . . . 256 1 . . . 257 1 . . . 258 1 . . . 259 1 . . . 260 1 . . . 261 1 . . . 262 1 . . . 263 1 . . . 264 1 . . . 265 1 . . . 266 1 . . . 267 1 . . . 268 1 . . . 269 1 . . . 270 1 . . . 271 1 . . . 272 1 . . . 273 1 . . . 274 1 . . . 275 1 . . . 276 1 . . . 277 1 . . . 278 1 . . . 279 1 . . . 280 1 . . . 281 1 . . . 282 1 . . . 283 1 . . . 284 1 . . . 285 1 . . . 286 1 . . . 287 1 2 . OR 287 2 . 3 . 287 3 . . . 288 1 2 . OR 288 2 . 3 . 288 3 . . . 289 1 . . . 290 1 . . . 291 1 . . . 292 1 . . . 293 1 . . . 294 1 . . . 295 1 . . . 296 1 . . . 297 1 . . . 298 1 . . . 299 1 . . . 300 1 . . . 301 1 . . . 302 1 . . . 303 1 . . . 304 1 . . . 305 1 . . . 306 1 . . . 307 1 . . . 308 1 . . . 309 1 . . . 310 1 . . . 311 1 . . . 312 1 . . . 313 1 . . . 314 1 . . . 315 1 . . . 316 1 . . . 317 1 . . . 318 1 . . . 319 1 . . . 320 1 . . . 321 1 . . . 322 1 . . . 323 1 . . . 324 1 . . . 325 1 . . . 326 1 . . . 327 1 . . . 328 1 . . . 329 1 . . . 330 1 . . . 331 1 . . . 332 1 . . . 333 1 . . . 334 1 . . . 335 1 . . . 336 1 . . . 337 1 . . . 338 1 . . . 339 1 . . . 340 1 . . . 341 1 . . . 342 1 . . . 343 1 . . . 344 1 . . . 345 1 2 . OR 345 2 . 3 . 345 3 . . . 346 1 2 . OR 346 2 . 3 . 346 3 . . . 347 1 2 . OR 347 2 . 3 . 347 3 . . . 348 1 . . . 349 1 . . . 350 1 . . . 351 1 . . . 352 1 . . . 353 1 . . . 354 1 2 . OR 354 2 . 3 . 354 3 . . . 355 1 2 . OR 355 2 . 3 . 355 3 . . . 356 1 . . . 357 1 . . . 358 1 2 . OR 358 2 . 3 . 358 3 . . . 359 1 2 . OR 359 2 . 3 . 359 3 . . . 360 1 . . . 361 1 . . . 362 1 . . . 363 1 . . . 364 1 . . . 365 1 . . . 366 1 . . . 367 1 . . . 368 1 . . . 369 1 . . . 370 1 . . . 371 1 . . . 372 1 . . . 373 1 . . . 374 1 . . . 375 1 . . . 376 1 . . . 377 1 . . . 378 1 . . . 379 1 . . . 380 1 . . . 381 1 . . . 382 1 . . . 383 1 . . . 384 1 . . . 385 1 . . . 386 1 . . . 387 1 . . . 388 1 . . . 389 1 . . . 390 1 . . . 391 1 . . . 392 1 . . . 393 1 . . . 394 1 . . . 395 1 . . . 396 1 . . . 397 1 . . . 398 1 . . . 399 1 . . . 400 1 2 . OR 400 2 . 3 . 400 3 . . . 401 1 2 . OR 401 2 . 3 . 401 3 . . . 402 1 2 . OR 402 2 . 3 . 402 3 . . . 403 1 2 . OR 403 2 . 3 . 403 3 . . . 404 1 . . . 405 1 . . . 406 1 . . . 407 1 . . . 408 1 . . . 409 1 . . . 410 1 . . . 411 1 . . . 412 1 . . . 413 1 . . . 414 1 . . . 415 1 . . . 416 1 . . . 417 1 . . . 418 1 . . . 419 1 . . . 420 1 . . . 421 1 . . . 422 1 . . . 423 1 . . . 424 1 . . . 425 1 . . . 426 1 . . . 427 1 2 . OR 427 2 . 3 . 427 3 . . . 428 1 . . . 429 1 . . . 430 1 2 . OR 430 2 . 3 . 430 3 . . . 431 1 . . . 432 1 . . . 433 1 . . . 434 1 . . . 435 1 . . . 436 1 . . . 437 1 . . . 438 1 . . . 439 1 2 . OR 439 2 . 3 . 439 3 . . . 440 1 . . . 441 1 . . . 442 1 . . . 443 1 . . . 444 1 . . . 445 1 . . . 446 1 . . . 447 1 . . . 448 1 . . . 449 1 . . . 450 1 . . . 451 1 . . . 452 1 . . . 453 1 . . . 454 1 . . . 455 1 2 . OR 455 2 . 3 . 455 3 . . . 456 1 2 . OR 456 2 . 3 . 456 3 . . . 457 1 . . . 458 1 . . . 459 1 . . . 460 1 . . . 461 1 . . . 462 1 . . . 463 1 . . . 464 1 . . . 465 1 . . . 466 1 . . . 467 1 . . . 468 1 . . . 469 1 . . . 470 1 . . . 471 1 . . . 472 1 . . . 473 1 . . . 474 1 . . . 475 1 . . . 476 1 . . . 477 1 . . . 478 1 . . . 479 1 . . . 480 1 . . . 481 1 . . . 482 1 . . . 483 1 . . . 484 1 2 . OR 484 2 . 3 . 484 3 . . . 485 1 . . . 486 1 2 . OR 486 2 . 3 . 486 3 . . . 487 1 . . . 488 1 . . . 489 1 . . . 490 1 . . . 491 1 2 . OR 491 2 . 3 . 491 3 . . . 492 1 2 . OR 492 2 . 3 . 492 3 . . . 493 1 . . . 494 1 . . . 495 1 . . . 496 1 . . . 497 1 . . . 498 1 . . . 499 1 . . . 500 1 . . . 501 1 . . . 502 1 . . . 503 1 . . . 504 1 . . . 505 1 . . . 506 1 . . . 507 1 . . . 508 1 . . . 509 1 . . . 510 1 . . . 511 1 . . . 512 1 . . . 513 1 . . . 514 1 . . . 515 1 . . . 516 1 . . . 517 1 . . . 518 1 . . . 519 1 . . . 520 1 . . . 521 1 . . . 522 1 . . . 523 1 . . . 524 1 . . . 525 1 . . . 526 1 2 . OR 526 2 . 3 . 526 3 . . . 527 1 . . . 528 1 . . . 529 1 . . . 530 1 . . . 531 1 . . . 532 1 . . . 533 1 . . . 534 1 . . . 535 1 . . . 536 1 . . . 537 1 . . . 538 1 . . . 539 1 . . . 540 1 . . . 541 1 . . . 542 1 2 . OR 542 2 . 3 . 542 3 . . . 543 1 . . . 544 1 2 . OR 544 2 . 3 . 544 3 . . . 545 1 2 . OR 545 2 . 3 . 545 3 . . . 546 1 . . . 547 1 2 . OR 547 2 . 3 . 547 3 . . . 548 1 . . . 549 1 . . . 550 1 . . . 551 1 . . . 552 1 . . . 553 1 . . . 554 1 . . . 555 1 . . . 556 1 . . . 557 1 . . . 558 1 2 . OR 558 2 . 3 . 558 3 . . . 559 1 . . . 560 1 . . . 561 1 . . . 562 1 2 . OR 562 2 . 3 . 562 3 . . . 563 1 . . . 564 1 . . . 565 1 . . . 566 1 . . . 567 1 . . . 568 1 . . . 569 1 . . . 570 1 . . . 571 1 . . . 572 1 . . . 573 1 2 . OR 573 2 . 3 . 573 3 . . . 574 1 . . . 575 1 . . . 576 1 . . . 577 1 . . . 578 1 . . . 579 1 . . . 580 1 . . . 581 1 . . . 582 1 . . . 583 1 . . . 584 1 . . . 585 1 . . . 586 1 . . . 587 1 . . . 588 1 . . . 589 1 . . . 590 1 . . . 591 1 2 . OR 591 2 . 3 . 591 3 . . . 592 1 . . . 593 1 2 . OR 593 2 . 3 . 593 3 . . . 594 1 2 . OR 594 2 . 3 . 594 3 . . . 595 1 . . . 596 1 . . . 597 1 . . . 598 1 . . . 599 1 . . . 600 1 . . . 601 1 . . . 602 1 . . . 603 1 . . . 604 1 . . . 605 1 . . . 606 1 . . . 607 1 . . . 608 1 . . . 609 1 . . . 610 1 . . . 611 1 . . . 612 1 . . . 613 1 . . . 614 1 . . . 615 1 . . . 616 1 . . . 617 1 . . . 618 1 . . . 619 1 . . . 620 1 . . . 621 1 2 . OR 621 2 . 3 . 621 3 . . . 622 1 2 . OR 622 2 . 3 . 622 3 . . . 623 1 . . . 624 1 2 . OR 624 2 . 3 . 624 3 . . . 625 1 . . . 626 1 . . . 627 1 . . . 628 1 . . . 629 1 . . . 630 1 . . . 631 1 . . . 632 1 2 . OR 632 2 . 3 . 632 3 . . . 633 1 . . . 634 1 . . . 635 1 . . . 636 1 . . . 637 1 . . . 638 1 2 . OR 638 2 . 3 . 638 3 . . . 639 1 . . . 640 1 . . . 641 1 2 . OR 641 2 . 3 . 641 3 . 4 . 641 4 . 5 . 641 5 . . . 642 1 . . . 643 1 . . . 644 1 . . . 645 1 . . . 646 1 . . . 647 1 2 . OR 647 2 . 3 . 647 3 . . . 648 1 . . . 649 1 . . . 650 1 . . . 651 1 . . . 652 1 . . . 653 1 2 . OR 653 2 . 3 . 653 3 . 4 . 653 4 . . . 654 1 2 . OR 654 2 . 3 . 654 3 . . . stop_ loop_ _Constraint_tree_node_member_constraint_ID _Constraint_tree_node_member_node_ID _Constraint_tree_node_member_ID _Mol_system_component_ID _Residue_seq_code _Residue_label _Atom_name Residue number here 1 2 1 . 72 LYS HB2 1 2 2 . 72 LYS HA 1 3 1 . 72 LYS HB3 1 3 2 . 72 LYS HA 2 2 1 . 72 LYS HG2 2 2 2 . 72 LYS HB2 2 3 1 . 72 LYS HG3 2 3 2 . 72 LYS HB3 2 4 1 . 72 LYS HG2 2 4 2 . 72 LYS HB3 2 5 1 . 72 LYS HG3 2 5 2 . 72 LYS HB2 3 2 1 . 72 LYS HG3 3 2 2 . 72 LYS HA 3 3 1 . 72 LYS HG2 3 3 2 . 72 LYS HA 4 2 1 . 72 LYS HG2 4 2 2 . 72 LYS HD2 4 3 1 . 72 LYS HG3 4 3 2 . 72 LYS HD3 4 4 1 . 72 LYS HG2 4 4 2 . 72 LYS HD3 4 5 1 . 72 LYS HG3 4 5 2 . 72 LYS HD2 5 1 1 . 73 THR H 5 1 2 . 73 THR HA 6 1 1 . 73 THR H 6 1 2 . 73 THR HB 7 1 1 . 73 THR H 7 1 2 . 73 THR MG 8 1 1 . 73 THR MG 8 1 2 . 73 THR HB 9 1 1 . 73 THR MG 9 1 2 . 73 THR HA 10 1 1 . 73 THR HB 10 1 2 . 73 THR HA 11 1 1 . 87 MET H 11 1 2 . 87 MET HB2 12 1 1 . 87 MET H 12 1 2 . 87 MET HB3 13 1 1 . 87 MET HB2 13 1 2 . 87 MET HA 14 1 1 . 87 MET HB3 14 1 2 . 87 MET HA 15 1 1 . 76 ASN H 15 1 2 . 76 ASN HA 16 1 1 . 76 ASN H 16 1 2 . 76 ASN HB2 17 1 1 . 76 ASN HB2 17 1 2 . 76 ASN HA 18 1 1 . 71 CYS H 18 1 2 . 71 CYS HA 19 1 1 . 71 CYS H 19 1 2 . 71 CYS HB3 20 1 1 . 71 CYS HB3 20 1 2 . 71 CYS HB2 21 1 1 . 71 CYS HB3 21 1 2 . 71 CYS HA 22 1 1 . 78 ASN HB3 22 1 2 . 78 ASN HB2 23 1 1 . 78 ASN HB3 23 1 2 . 78 ASN HA 24 1 1 . 78 ASN HB2 24 1 2 . 78 ASN HA 25 1 1 . 86 ASN HB3 25 1 2 . 86 ASN HA 26 1 1 . 69 TRP H 26 1 2 . 69 TRP HB2 27 1 1 . 69 TRP H 27 1 2 . 69 TRP HB3 28 1 1 . 69 TRP HB3 28 1 2 . 69 TRP HB2 29 1 1 . 90 THR H 29 1 2 . 90 THR HA 30 1 1 . 90 THR H 30 1 2 . 90 THR MG 31 1 1 . 90 THR HB 31 1 2 . 90 THR HA 32 1 1 . 90 THR MG 32 1 2 . 90 THR HA 33 1 1 . 90 THR MG 33 1 2 . 90 THR HB 34 1 1 . 85 CYS H 34 1 2 . 85 CYS HA 35 1 1 . 85 CYS H 35 1 2 . 85 CYS HB2 36 1 1 . 85 CYS H 36 1 2 . 85 CYS HB3 37 1 1 . 85 CYS HB3 37 1 2 . 85 CYS HB2 38 1 1 . 85 CYS HB3 38 1 2 . 85 CYS HA 39 1 1 . 85 CYS HB2 39 1 2 . 85 CYS HA 40 1 1 . 67 ASN H 40 1 2 . 67 ASN HA 41 1 1 . 67 ASN H 41 1 2 . 67 ASN HB2 42 1 1 . 67 ASN H 42 1 2 . 67 ASN HB3 43 1 1 . 67 ASN HB3 43 1 2 . 67 ASN HB2 44 1 1 . 67 ASN HB3 44 1 2 . 67 ASN HA 45 1 1 . 67 ASN HB2 45 1 2 . 67 ASN HA 46 1 1 . 82 ARG HG3 46 1 2 . 82 ARG HA 47 1 1 . 82 ARG HG2 47 1 2 . 82 ARG HB3 48 1 1 . 82 ARG HB3 48 1 2 . 82 ARG HA 49 1 1 . 82 ARG HB2 49 1 2 . 82 ARG HA 50 2 1 . 82 ARG HG3 50 2 2 . 82 ARG HD2 50 3 1 . 82 ARG HG3 50 3 2 . 82 ARG HD3 51 2 1 . 82 ARG HG2 51 2 2 . 82 ARG HD3 51 3 1 . 82 ARG HG2 51 3 2 . 82 ARG HD2 52 2 1 . 82 ARG HB3 52 2 2 . 82 ARG HD3 52 3 1 . 82 ARG HB3 52 3 2 . 82 ARG HD2 53 2 1 . 82 ARG HB2 53 2 2 . 82 ARG HD3 53 3 1 . 82 ARG HB2 53 3 2 . 82 ARG HD2 54 2 1 . 82 ARG HD3 54 2 2 . 82 ARG HA 54 3 1 . 82 ARG HD2 54 3 2 . 82 ARG HA 55 1 1 . 77 VAL H 55 1 2 . 77 VAL HA 56 1 1 . 77 VAL MG2 56 1 2 . 77 VAL MG1 57 1 1 . 77 VAL MG2 57 1 2 . 77 VAL HB 58 1 1 . 77 VAL MG2 58 1 2 . 77 VAL HA 59 1 1 . 77 VAL MG1 59 1 2 . 77 VAL HB 60 1 1 . 77 VAL MG1 60 1 2 . 77 VAL HA 61 1 1 . 68 ASP H 61 1 2 . 68 ASP HA 62 1 1 . 68 ASP H 62 1 2 . 68 ASP HB2 63 1 1 . 68 ASP H 63 1 2 . 68 ASP HB3 64 1 1 . 68 ASP HB3 64 1 2 . 68 ASP HA 65 1 1 . 88 CYS H 65 1 2 . 88 CYS HA 66 1 1 . 88 CYS H 66 1 2 . 88 CYS HB3 67 1 1 . 88 CYS HB3 67 1 2 . 88 CYS HA 68 1 1 . 74 CYS H 68 1 2 . 74 CYS HB2 69 1 1 . 74 CYS HB2 69 1 2 . 74 CYS HA 70 1 1 . 74 CYS HB3 70 1 2 . 74 CYS HA 71 1 1 . 74 CYS HB3 71 1 2 . 74 CYS HB2 72 1 1 . 89 ASN H 72 1 2 . 89 ASN HA 73 1 1 . 89 ASN HB3 73 1 2 . 89 ASN HA 74 1 1 . 84 GLU H 74 1 2 . 84 GLU HA 75 1 1 . 84 GLU H 75 1 2 . 84 GLU HG2 76 1 1 . 84 GLU H 76 1 2 . 84 GLU HG3 77 1 1 . 84 GLU H 77 1 2 . 84 GLU HB2 78 1 1 . 84 GLU HB2 78 1 2 . 84 GLU HA 79 1 1 . 84 GLU HG2 79 1 2 . 84 GLU HA 80 1 1 . 84 GLU HG3 80 1 2 . 84 GLU HA 81 1 1 . 93 TYR HB3 81 1 2 . 93 TYR HB2 82 1 1 . 75 SER H 82 1 2 . 75 SER HA 83 2 1 . 75 SER H 83 2 2 . 75 SER HB3 83 3 1 . 75 SER H 83 3 2 . 75 SER HB2 84 2 1 . 75 SER HB2 84 2 2 . 75 SER HA 84 3 1 . 75 SER HB3 84 3 2 . 75 SER HA 85 1 1 . 77 VAL HB 85 1 2 . 77 VAL HA 86 2 1 . 82 ARG HE 86 2 2 . 82 ARG HD3 86 3 1 . 82 ARG HE 86 3 2 . 82 ARG HD2 87 2 1 . 72 LYS HG3 87 2 2 . 72 LYS HE3 87 3 1 . 72 LYS HG2 87 3 2 . 72 LYS HE3 87 4 1 . 72 LYS HG2 87 4 2 . 72 LYS HE2 87 5 1 . 72 LYS HG3 87 5 2 . 72 LYS HE2 88 1 1 . 91 PRO HB3 88 1 2 . 91 PRO HD3 89 1 1 . 91 PRO HG2 89 1 2 . 91 PRO HB2 90 1 1 . 91 PRO HB3 90 1 2 . 91 PRO HB2 91 1 1 . 91 PRO HB3 91 1 2 . 91 PRO HG2 92 1 1 . 81 ARG HD2 92 1 2 . 81 ARG HA 93 2 1 . 81 ARG HB2 93 2 2 . 81 ARG HA 93 3 1 . 81 ARG HB3 93 3 2 . 81 ARG HA 94 1 1 . 81 ARG HG2 94 1 2 . 81 ARG HA 95 1 1 . 81 ARG HG3 95 1 2 . 81 ARG HA 96 2 1 . 81 ARG HB2 96 2 2 . 81 ARG HD2 96 3 1 . 81 ARG HB3 96 3 2 . 81 ARG HD2 97 1 1 . 81 ARG HG2 97 1 2 . 81 ARG HD2 98 1 1 . 81 ARG HG3 98 1 2 . 81 ARG HD2 99 2 1 . 81 ARG HG2 99 2 2 . 81 ARG HB2 99 3 1 . 81 ARG HG2 99 3 2 . 81 ARG HB3 100 2 1 . 81 ARG HG3 100 2 2 . 81 ARG HB3 100 3 1 . 81 ARG HG3 100 3 2 . 81 ARG HB2 101 1 1 . 81 ARG HG3 101 1 2 . 81 ARG HG2 102 1 1 . 72 LYS H 102 1 2 . 72 LYS HA 103 2 1 . 72 LYS H 103 2 2 . 72 LYS HG3 103 3 1 . 72 LYS H 103 3 2 . 72 LYS HG2 104 1 1 . 83 SER H 104 1 2 . 83 SER HB3 105 1 1 . 83 SER H 105 1 2 . 83 SER HB2 106 1 1 . 83 SER HB2 106 1 2 . 83 SER HA 107 1 1 . 83 SER HB3 107 1 2 . 83 SER HA 108 1 1 . 83 SER HB3 108 1 2 . 83 SER HB2 109 1 1 . 87 MET H 109 1 2 . 87 MET HA 110 2 1 . 87 MET H 110 2 2 . 87 MET HG2 110 3 1 . 87 MET H 110 3 2 . 87 MET HG3 111 2 1 . 87 MET HG2 111 2 2 . 87 MET HA 111 3 1 . 87 MET HG3 111 3 2 . 87 MET HA 112 1 1 . 87 MET HB3 112 1 2 . 87 MET HB2 113 1 1 . 65 SER HB2 113 1 2 . 65 SER HA 114 1 1 . 90 THR H 114 1 2 . 90 THR HB 115 1 1 . 66 ALA H 115 1 2 . 66 ALA MB 116 1 1 . 66 ALA H 116 1 2 . 66 ALA HA 117 1 1 . 66 ALA MB 117 1 2 . 66 ALA HA 118 1 1 . 94 ALA H 118 1 2 . 94 ALA HA 119 1 1 . 94 ALA H 119 1 2 . 94 ALA MB 120 1 1 . 94 ALA MB 120 1 2 . 94 ALA HA 121 1 1 . 88 CYS H 121 1 2 . 88 CYS HB2 122 1 1 . 93 TYR H 122 1 2 . 93 TYR HB2 123 1 1 . 93 TYR H 123 1 2 . 93 TYR HA 124 1 1 . 93 TYR H 124 1 2 . 93 TYR HB3 125 1 1 . 93 TYR HB3 125 1 2 . 93 TYR HA 126 1 1 . 85 CYS H 126 1 2 . 84 GLU HA 127 1 1 . 85 CYS H 127 1 2 . 84 GLU HB3 128 1 1 . 85 CYS H 128 1 2 . 84 GLU HG3 129 1 1 . 85 CYS H 129 1 2 . 84 GLU HB2 130 1 1 . 85 CYS H 130 1 2 . 84 GLU HG2 131 1 1 . 84 GLU H 131 1 2 . 85 CYS H 132 1 1 . 88 CYS H 132 1 2 . 87 MET HA 133 2 1 . 88 CYS H 133 2 2 . 87 MET HG2 133 3 1 . 88 CYS H 133 3 2 . 87 MET HG3 134 1 1 . 88 CYS H 134 1 2 . 87 MET HB2 135 1 1 . 88 CYS H 135 1 2 . 87 MET H 136 1 1 . 69 TRP HZ2 136 1 2 . 69 TRP HH2 137 1 1 . 79 TRP HH2 137 1 2 . 79 TRP HZ2 138 1 1 . 69 TRP HH2 138 1 2 . 69 TRP HZ3 139 1 1 . 79 TRP HZ3 139 1 2 . 79 TRP HH2 140 1 1 . 70 GLN HE22 140 1 2 . 70 GLN HE21 141 2 1 . 72 LYS H 141 2 2 . 72 LYS HE3 141 3 1 . 72 LYS H 141 3 2 . 72 LYS HE2 142 1 1 . 66 ALA H 142 1 2 . 65 SER HA 143 1 1 . 66 ALA H 143 1 2 . 65 SER HB2 144 1 1 . 66 ALA MB 144 1 2 . 65 SER HA 145 1 1 . 67 ASN H 145 1 2 . 66 ALA HA 146 1 1 . 67 ASN H 146 1 2 . 66 ALA MB 147 1 1 . 65 SER H 147 1 2 . 65 SER HA 148 1 1 . 67 ASN HD21 148 1 2 . 67 ASN HB2 149 1 1 . 67 ASN HD21 149 1 2 . 67 ASN HB3 150 1 1 . 67 ASN HD22 150 1 2 . 67 ASN HD21 151 1 1 . 67 ASN HD21 151 1 2 . 67 ASN H 152 1 1 . 68 ASP H 152 1 2 . 67 ASN HB3 153 1 1 . 68 ASP H 153 1 2 . 67 ASN HB2 154 1 1 . 68 ASP H 154 1 2 . 67 ASN HA 155 1 1 . 69 TRP H 155 1 2 . 68 ASP HA 156 1 1 . 68 ASP H 156 1 2 . 69 TRP H 157 1 1 . 69 TRP H 157 1 2 . 68 ASP HB2 158 1 1 . 70 GLN H 158 1 2 . 69 TRP HB2 159 1 1 . 70 GLN H 159 1 2 . 69 TRP HB3 160 1 1 . 70 GLN H 160 1 2 . 70 GLN HA 161 2 1 . 70 GLN H 161 2 2 . 70 GLN HG3 161 3 1 . 70 GLN H 161 3 2 . 70 GLN HG2 162 2 1 . 70 GLN H 162 2 2 . 70 GLN HB2 162 3 1 . 70 GLN H 162 3 2 . 70 GLN HB3 163 1 1 . 70 GLN H 163 1 2 . 69 TRP HA 164 1 1 . 69 TRP HZ2 164 1 2 . 69 TRP HZ3 165 1 1 . 69 TRP HH2 165 1 2 . 69 TRP HE3 166 1 1 . 69 TRP HD1 166 1 2 . 69 TRP HE1 167 1 1 . 69 TRP HH2 167 1 2 . 69 TRP HE1 168 1 1 . 69 TRP HZ2 168 1 2 . 69 TRP HE1 169 1 1 . 69 TRP HD1 169 1 2 . 69 TRP HA 170 1 1 . 69 TRP HD1 170 1 2 . 69 TRP HB2 171 1 1 . 69 TRP HD1 171 1 2 . 69 TRP HB3 172 1 1 . 69 TRP HE3 172 1 2 . 70 GLN H 173 1 1 . 69 TRP HZ3 173 1 2 . 70 GLN H 174 2 1 . 70 GLN HB2 174 2 2 . 70 GLN HG2 174 3 1 . 70 GLN HB3 174 3 2 . 70 GLN HG3 174 4 1 . 70 GLN HB3 174 4 2 . 70 GLN HG2 174 5 1 . 70 GLN HB2 174 5 2 . 70 GLN HG3 175 1 1 . 71 CYS H 175 1 2 . 71 CYS HB2 176 2 1 . 70 GLN HE21 176 2 2 . 70 GLN HB3 176 3 1 . 70 GLN HE21 176 3 2 . 70 GLN HB2 177 2 1 . 70 GLN HE21 177 2 2 . 70 GLN HG3 177 3 1 . 70 GLN HE21 177 3 2 . 70 GLN HG2 178 2 1 . 70 GLN HE22 178 2 2 . 70 GLN HG3 178 3 1 . 70 GLN HE22 178 3 2 . 70 GLN HG2 179 2 1 . 71 CYS H 179 2 2 . 70 GLN HB3 179 3 1 . 71 CYS H 179 3 2 . 70 GLN HB2 180 2 1 . 71 CYS H 180 2 2 . 70 GLN HG3 180 3 1 . 71 CYS H 180 3 2 . 70 GLN HG2 181 1 1 . 72 LYS H 181 1 2 . 71 CYS HA 182 1 1 . 72 LYS H 182 1 2 . 71 CYS HB2 183 1 1 . 72 LYS H 183 1 2 . 71 CYS HB3 184 1 1 . 71 CYS H 184 1 2 . 72 LYS H 185 1 1 . 67 ASN HD22 185 1 2 . 67 ASN HA 186 2 1 . 72 LYS HD3 186 2 2 . 72 LYS HB3 186 3 1 . 72 LYS HD2 186 3 2 . 72 LYS HB2 186 4 1 . 72 LYS HD3 186 4 2 . 72 LYS HB2 186 5 1 . 72 LYS HD2 186 5 2 . 72 LYS HB3 187 2 1 . 72 LYS HD3 187 2 2 . 72 LYS HA 187 3 1 . 72 LYS HD2 187 3 2 . 72 LYS HA 188 2 1 . 73 THR H 188 2 2 . 72 LYS HG3 188 3 1 . 73 THR H 188 3 2 . 72 LYS HG2 189 1 1 . 73 THR H 189 1 2 . 72 LYS H 190 1 1 . 74 CYS H 190 1 2 . 73 THR MG 191 1 1 . 74 CYS H 191 1 2 . 73 THR HB 192 1 1 . 74 CYS H 192 1 2 . 73 THR HA 193 1 1 . 74 CYS H 193 1 2 . 73 THR H 194 1 1 . 75 SER H 194 1 2 . 74 CYS HA 195 1 1 . 75 SER H 195 1 2 . 74 CYS HB2 196 1 1 . 75 SER H 196 1 2 . 74 CYS HB3 197 1 1 . 75 SER H 197 1 2 . 74 CYS H 198 1 1 . 76 ASN H 198 1 2 . 75 SER HA 199 1 1 . 75 SER H 199 1 2 . 76 ASN H 200 1 1 . 77 VAL H 200 1 2 . 76 ASN HA 201 1 1 . 77 VAL H 201 1 2 . 76 ASN HB2 202 1 1 . 77 VAL H 202 1 2 . 76 ASN HB3 203 1 1 . 93 TYR QE 203 1 2 . 93 TYR QD 204 1 1 . 93 TYR QE 204 1 2 . 93 TYR H 205 1 1 . 93 TYR QD 205 1 2 . 93 TYR HB3 206 1 1 . 93 TYR QE 206 1 2 . 93 TYR HB3 207 1 1 . 93 TYR QE 207 1 2 . 93 TYR HA 208 1 1 . 93 TYR QD 208 1 2 . 93 TYR HB2 209 1 1 . 93 TYR QE 209 1 2 . 93 TYR HB2 210 1 1 . 76 ASN HD22 210 1 2 . 77 VAL H 211 1 1 . 76 ASN HD21 211 1 2 . 76 ASN HD22 212 1 1 . 76 ASN HD22 212 1 2 . 76 ASN HB3 213 1 1 . 76 ASN HD21 213 1 2 . 76 ASN HB3 214 1 1 . 76 ASN HD22 214 1 2 . 76 ASN HB2 215 1 1 . 76 ASN HD21 215 1 2 . 76 ASN HB2 216 1 1 . 76 ASN HD22 216 1 2 . 76 ASN HA 217 1 1 . 76 ASN HD21 217 1 2 . 76 ASN HA 218 1 1 . 78 ASN H 218 1 2 . 77 VAL MG2 219 1 1 . 78 ASN H 219 1 2 . 77 VAL MG1 220 1 1 . 78 ASN H 220 1 2 . 77 VAL HA 221 1 1 . 78 ASN H 221 1 2 . 77 VAL HB 222 1 1 . 77 VAL H 222 1 2 . 77 VAL MG1 223 1 1 . 77 VAL H 223 1 2 . 77 VAL MG2 224 1 1 . 77 VAL H 224 1 2 . 77 VAL HB 225 1 1 . 77 VAL H 225 1 2 . 76 ASN H 226 1 1 . 78 ASN H 226 1 2 . 78 ASN HB3 227 1 1 . 78 ASN H 227 1 2 . 78 ASN HB2 228 1 1 . 89 ASN H 228 1 2 . 89 ASN HB2 229 1 1 . 79 TRP H 229 1 2 . 78 ASN HB3 230 1 1 . 79 TRP H 230 1 2 . 81 ARG HG2 231 1 1 . 79 TRP H 231 1 2 . 78 ASN H 232 1 1 . 80 ALA H 232 1 2 . 79 TRP HA 233 1 1 . 80 ALA H 233 1 2 . 79 TRP HB3 234 1 1 . 80 ALA H 234 1 2 . 79 TRP HB2 235 1 1 . 79 TRP HZ3 235 1 2 . 79 TRP HZ2 236 1 1 . 79 TRP HD1 236 1 2 . 79 TRP HE1 237 1 1 . 79 TRP HZ2 237 1 2 . 79 TRP HE1 238 1 1 . 79 TRP HH2 238 1 2 . 79 TRP HE1 239 1 1 . 79 TRP HD1 239 1 2 . 79 TRP HB2 240 1 1 . 79 TRP HD1 240 1 2 . 79 TRP HB3 241 1 1 . 79 TRP HD1 241 1 2 . 79 TRP HA 242 1 1 . 81 ARG HD3 242 1 2 . 81 ARG HA 243 2 1 . 81 ARG HB2 243 2 2 . 81 ARG HD3 243 3 1 . 81 ARG HB3 243 3 2 . 81 ARG HD3 244 1 1 . 81 ARG HG2 244 1 2 . 81 ARG HD3 245 1 1 . 81 ARG HG3 245 1 2 . 81 ARG HD3 246 1 1 . 82 ARG H 246 1 2 . 82 ARG HG3 247 1 1 . 82 ARG H 247 1 2 . 82 ARG HG2 248 1 1 . 82 ARG H 248 1 2 . 82 ARG HB3 249 2 1 . 82 ARG H 249 2 2 . 82 ARG HD3 249 3 1 . 82 ARG H 249 3 2 . 82 ARG HD2 250 1 1 . 82 ARG H 250 1 2 . 82 ARG HA 251 1 1 . 82 ARG H 251 1 2 . 81 ARG HG3 252 1 1 . 82 ARG H 252 1 2 . 81 ARG HG2 253 2 1 . 82 ARG H 253 2 2 . 81 ARG HB3 253 3 1 . 82 ARG H 253 3 2 . 81 ARG HB2 254 1 1 . 82 ARG H 254 1 2 . 81 ARG HA 255 1 1 . 83 SER H 255 1 2 . 82 ARG HA 256 1 1 . 83 SER H 256 1 2 . 82 ARG HB2 257 1 1 . 83 SER H 257 1 2 . 82 ARG HB3 258 1 1 . 83 SER H 258 1 2 . 83 SER HA 259 1 1 . 84 GLU H 259 1 2 . 83 SER HB2 260 1 1 . 84 GLU H 260 1 2 . 83 SER HB3 261 1 1 . 84 GLU H 261 1 2 . 83 SER HA 262 1 1 . 84 GLU H 262 1 2 . 83 SER H 263 1 1 . 84 GLU H 263 1 2 . 84 GLU HB3 264 1 1 . 84 GLU HB3 264 1 2 . 84 GLU HA 265 1 1 . 84 GLU HB3 265 1 2 . 84 GLU HB2 266 1 1 . 84 GLU HB3 266 1 2 . 84 GLU HG3 267 1 1 . 84 GLU HB3 267 1 2 . 84 GLU HG2 268 1 1 . 86 ASN H 268 1 2 . 85 CYS HA 269 1 1 . 86 ASN H 269 1 2 . 85 CYS HB3 270 1 1 . 85 CYS H 270 1 2 . 86 ASN H 271 1 1 . 86 ASN H 271 1 2 . 86 ASN HA 272 1 1 . 86 ASN H 272 1 2 . 86 ASN HB2 273 1 1 . 86 ASN HB3 273 1 2 . 86 ASN HB2 274 1 1 . 87 MET H 274 1 2 . 86 ASN HA 275 1 1 . 87 MET H 275 1 2 . 86 ASN HB3 276 1 1 . 86 ASN H 276 1 2 . 87 MET H 277 1 1 . 86 ASN HD22 277 1 2 . 86 ASN HB3 278 1 1 . 86 ASN HD22 278 1 2 . 86 ASN HB2 279 1 1 . 86 ASN HD22 279 1 2 . 86 ASN HA 280 1 1 . 86 ASN HD21 280 1 2 . 86 ASN HB3 281 1 1 . 86 ASN HD21 281 1 2 . 86 ASN HA 282 1 1 . 86 ASN HD21 282 1 2 . 86 ASN HD22 283 1 1 . 87 MET H 283 1 2 . 86 ASN HB2 284 1 1 . 86 ASN HD21 284 1 2 . 86 ASN HB2 285 1 1 . 86 ASN HB2 285 1 2 . 86 ASN HA 286 1 1 . 88 CYS H 286 1 2 . 87 MET HB3 287 2 1 . 87 MET HB2 287 2 2 . 87 MET HG3 287 3 1 . 87 MET HB2 287 3 2 . 87 MET HG2 288 2 1 . 87 MET HB3 288 2 2 . 87 MET HG3 288 3 1 . 87 MET HB3 288 3 2 . 87 MET HG2 289 1 1 . 89 ASN H 289 1 2 . 88 CYS HA 290 1 1 . 89 ASN H 290 1 2 . 85 CYS HB2 291 1 1 . 89 ASN H 291 1 2 . 88 CYS HB3 292 1 1 . 89 ASN H 292 1 2 . 88 CYS H 293 1 1 . 88 CYS HB3 293 1 2 . 88 CYS HB2 294 1 1 . 88 CYS HB2 294 1 2 . 88 CYS HA 295 1 1 . 89 ASN H 295 1 2 . 89 ASN HB3 296 1 1 . 90 THR H 296 1 2 . 89 ASN HA 297 1 1 . 90 THR H 297 1 2 . 89 ASN HB2 298 1 1 . 90 THR H 298 1 2 . 89 ASN HB3 299 1 1 . 89 ASN H 299 1 2 . 90 THR H 300 1 1 . 89 ASN HD22 300 1 2 . 89 ASN HB3 301 1 1 . 89 ASN HD22 301 1 2 . 89 ASN HB2 302 1 1 . 89 ASN HD22 302 1 2 . 89 ASN HA 303 1 1 . 89 ASN HD21 303 1 2 . 89 ASN HB3 304 1 1 . 89 ASN HD21 304 1 2 . 89 ASN HB2 305 1 1 . 89 ASN HD21 305 1 2 . 89 ASN HA 306 1 1 . 89 ASN HD21 306 1 2 . 89 ASN HD22 307 1 1 . 90 THR H 307 1 2 . 91 PRO HD2 308 1 1 . 90 THR H 308 1 2 . 91 PRO HD3 309 1 1 . 91 PRO HB2 309 1 2 . 91 PRO HD2 310 1 1 . 91 PRO HG2 310 1 2 . 91 PRO HD2 311 1 1 . 91 PRO HB3 311 1 2 . 91 PRO HD2 312 1 1 . 91 PRO HB2 312 1 2 . 91 PRO HD3 313 1 1 . 91 PRO HG2 313 1 2 . 91 PRO HD3 314 1 1 . 91 PRO HG3 314 1 2 . 91 PRO HD3 315 1 1 . 91 PRO HG3 315 1 2 . 91 PRO HD2 316 1 1 . 91 PRO HG3 316 1 2 . 91 PRO HB2 317 1 1 . 91 PRO HD3 317 1 2 . 91 PRO HD2 318 1 1 . 92 LYS H 318 1 2 . 91 PRO HB2 319 1 1 . 92 LYS H 319 1 2 . 91 PRO HG2 320 1 1 . 92 LYS H 320 1 2 . 91 PRO HG3 321 1 1 . 92 LYS H 321 1 2 . 91 PRO HB3 322 1 1 . 92 LYS HG3 322 1 2 . 92 LYS HA 323 1 1 . 92 LYS HG3 323 1 2 . 92 LYS HE3 324 1 1 . 92 LYS HG3 324 1 2 . 92 LYS HG2 325 1 1 . 92 LYS HG3 325 1 2 . 92 LYS HD3 326 1 1 . 92 LYS H 326 1 2 . 92 LYS HB2 327 1 1 . 92 LYS H 327 1 2 . 92 LYS HD2 328 1 1 . 92 LYS H 328 1 2 . 92 LYS HG2 329 1 1 . 92 LYS H 329 1 2 . 92 LYS HD3 330 1 1 . 92 LYS H 330 1 2 . 92 LYS HB3 331 1 1 . 92 LYS H 331 1 2 . 92 LYS HG3 332 1 1 . 93 TYR H 332 1 2 . 92 LYS HB2 333 1 1 . 93 TYR H 333 1 2 . 92 LYS HD2 334 1 1 . 93 TYR H 334 1 2 . 92 LYS HG2 335 1 1 . 93 TYR H 335 1 2 . 92 LYS HB3 336 1 1 . 93 TYR H 336 1 2 . 92 LYS HG3 337 1 1 . 93 TYR H 337 1 2 . 92 LYS H 338 1 1 . 93 TYR QD 338 1 2 . 92 LYS HG3 339 1 1 . 93 TYR QE 339 1 2 . 92 LYS HG3 340 1 1 . 94 ALA H 340 1 2 . 93 TYR HB2 341 1 1 . 94 ALA H 341 1 2 . 93 TYR HB3 342 1 1 . 93 TYR H 342 1 2 . 94 ALA H 343 1 1 . 95 LYS H 343 1 2 . 94 ALA HA 344 1 1 . 95 LYS H 344 1 2 . 94 ALA MB 345 2 1 . 95 LYS H 345 2 2 . 95 LYS HB3 345 3 1 . 95 LYS H 345 3 2 . 95 LYS HB2 346 2 1 . 95 LYS H 346 2 2 . 95 LYS HD3 346 3 1 . 95 LYS H 346 3 2 . 95 LYS HD2 347 2 1 . 95 LYS H 347 2 2 . 95 LYS HG2 347 3 1 . 95 LYS H 347 3 2 . 95 LYS HG3 348 1 1 . 68 ASP HB3 348 1 2 . 68 ASP HB2 349 1 1 . 68 ASP HB2 349 1 2 . 68 ASP HA 350 1 1 . 80 ALA H 350 1 2 . 81 ARG HA 351 1 1 . 90 THR HG1 351 1 2 . 90 THR HB 352 1 1 . 90 THR HG1 352 1 2 . 90 THR HA 353 1 1 . 90 THR HG1 353 1 2 . 90 THR MG 354 2 1 . 72 LYS H 354 2 2 . 72 LYS HD3 354 3 1 . 72 LYS H 354 3 2 . 72 LYS HD2 355 2 1 . 73 THR H 355 2 2 . 72 LYS HD3 355 3 1 . 73 THR H 355 3 2 . 72 LYS HD2 356 1 1 . 69 TRP HB2 356 1 2 . 69 TRP HA 357 1 1 . 69 TRP HB3 357 1 2 . 69 TRP HA 358 2 1 . 70 GLN HG3 358 2 2 . 70 GLN HA 358 3 1 . 70 GLN HG2 358 3 2 . 70 GLN HA 359 2 1 . 70 GLN HB2 359 2 2 . 70 GLN HA 359 3 1 . 70 GLN HB3 359 3 2 . 70 GLN HA 360 1 1 . 71 CYS HB2 360 1 2 . 71 CYS HA 361 1 1 . 76 ASN HD22 361 1 2 . 76 ASN H 362 1 1 . 76 ASN HD21 362 1 2 . 76 ASN H 363 1 1 . 76 ASN HB3 363 1 2 . 76 ASN HA 364 1 1 . 76 ASN HB3 364 1 2 . 76 ASN HB2 365 1 1 . 76 ASN H 365 1 2 . 76 ASN HB3 366 1 1 . 79 TRP HB2 366 1 2 . 79 TRP HA 367 1 1 . 79 TRP HB3 367 1 2 . 79 TRP HB2 368 1 1 . 79 TRP HB3 368 1 2 . 79 TRP HA 369 1 1 . 82 ARG H 369 1 2 . 82 ARG HB2 370 1 1 . 82 ARG HG2 370 1 2 . 82 ARG HB2 371 1 1 . 82 ARG HG3 371 1 2 . 82 ARG HB2 372 1 1 . 89 ASN HB2 372 1 2 . 89 ASN HA 373 1 1 . 92 LYS H 373 1 2 . 91 PRO HA 374 1 1 . 91 PRO HB2 374 1 2 . 91 PRO HA 375 1 1 . 91 PRO HG2 375 1 2 . 91 PRO HA 376 1 1 . 91 PRO HG3 376 1 2 . 91 PRO HA 377 1 1 . 91 PRO HB3 377 1 2 . 91 PRO HA 378 1 1 . 92 LYS H 378 1 2 . 92 LYS HA 379 1 1 . 93 TYR H 379 1 2 . 92 LYS HA 380 1 1 . 92 LYS HB2 380 1 2 . 92 LYS HA 381 1 1 . 92 LYS HG2 381 1 2 . 92 LYS HA 382 1 1 . 92 LYS HG2 382 1 2 . 92 LYS HB2 383 1 1 . 92 LYS HG2 383 1 2 . 92 LYS HD2 384 1 1 . 92 LYS HD3 384 1 2 . 92 LYS HD2 385 1 1 . 92 LYS HB3 385 1 2 . 92 LYS HD2 386 1 1 . 92 LYS HB3 386 1 2 . 92 LYS HB2 387 1 1 . 92 LYS HG3 387 1 2 . 92 LYS HB3 388 1 1 . 92 LYS HB3 388 1 2 . 92 LYS HE3 389 1 1 . 92 LYS HB3 389 1 2 . 92 LYS HE2 390 1 1 . 92 LYS HB3 390 1 2 . 92 LYS HA 391 1 1 . 92 LYS HD2 391 1 2 . 92 LYS HE3 392 1 1 . 92 LYS HG3 392 1 2 . 92 LYS HD2 393 1 1 . 92 LYS HD3 393 1 2 . 92 LYS HE3 394 1 1 . 92 LYS HD3 394 1 2 . 92 LYS HE2 395 1 1 . 92 LYS HD2 395 1 2 . 92 LYS HE2 396 1 1 . 92 LYS HG3 396 1 2 . 92 LYS HE2 397 1 1 . 94 ALA H 397 1 2 . 93 TYR HA 398 1 1 . 93 TYR QD 398 1 2 . 93 TYR HA 399 1 1 . 93 TYR HB2 399 1 2 . 93 TYR HA 400 2 1 . 95 LYS H 400 2 2 . 95 LYS HE3 400 3 1 . 95 LYS H 400 3 2 . 95 LYS HE2 401 2 1 . 95 LYS HG3 401 2 2 . 95 LYS HA 401 3 1 . 95 LYS HG2 401 3 2 . 95 LYS HA 402 2 1 . 95 LYS HD3 402 2 2 . 95 LYS HA 402 3 1 . 95 LYS HD2 402 3 2 . 95 LYS HA 403 2 1 . 95 LYS HB2 403 2 2 . 95 LYS HA 403 3 1 . 95 LYS HB3 403 3 2 . 95 LYS HA 404 1 1 . 95 LYS H 404 1 2 . 95 LYS HA 405 1 1 . 69 TRP HE3 405 1 2 . 92 LYS HG3 406 1 1 . 69 TRP HE3 406 1 2 . 92 LYS HD3 407 1 1 . 93 TYR QD 407 1 2 . 92 LYS HB3 408 1 1 . 93 TYR QE 408 1 2 . 92 LYS HB3 409 1 1 . 78 ASN HD21 409 1 2 . 78 ASN HB3 410 1 1 . 69 TRP HZ2 410 1 2 . 78 ASN HB3 411 1 1 . 69 TRP HZ2 411 1 2 . 92 LYS HG2 412 1 1 . 69 TRP HH2 412 1 2 . 92 LYS HG2 413 1 1 . 93 TYR QE 413 1 2 . 92 LYS HD2 414 1 1 . 93 TYR QD 414 1 2 . 92 LYS HD2 415 1 1 . 70 GLN HE22 415 1 2 . 77 VAL MG1 416 1 1 . 69 TRP HD1 416 1 2 . 77 VAL MG2 417 1 1 . 79 TRP HD1 417 1 2 . 81 ARG HG2 418 1 1 . 69 TRP HD1 418 1 2 . 80 ALA MB 419 1 1 . 93 TYR QD 419 1 2 . 72 LYS HD2 420 1 1 . 69 TRP HD1 420 1 2 . 92 LYS HE3 421 1 1 . 69 TRP HE3 421 1 2 . 71 CYS HB3 422 1 1 . 69 TRP HZ3 422 1 2 . 71 CYS HB3 423 1 1 . 76 ASN HD21 423 1 2 . 87 MET HB3 424 1 1 . 78 ASN HD21 424 1 2 . 78 ASN HB2 425 1 1 . 69 TRP HZ2 425 1 2 . 78 ASN HB2 426 1 1 . 93 TYR QE 426 1 2 . 92 LYS HE2 427 2 1 . 76 ASN HD22 427 2 2 . 87 MET HG3 427 3 1 . 76 ASN HD22 427 3 2 . 87 MET HG2 428 1 1 . 69 TRP HD1 428 1 2 . 68 ASP HB2 429 1 1 . 93 TYR QE 429 1 2 . 92 LYS HE3 430 2 1 . 70 GLN HE22 430 2 2 . 70 GLN HB3 430 3 1 . 70 GLN HE22 430 3 2 . 70 GLN HB2 431 1 1 . 73 THR HG1 431 1 2 . 73 THR MG 432 1 1 . 69 TRP HE3 432 1 2 . 69 TRP HB2 433 1 1 . 69 TRP HE3 433 1 2 . 69 TRP HB3 434 1 1 . 69 TRP HZ3 434 1 2 . 92 LYS HA 435 1 1 . 69 TRP HZ3 435 1 2 . 69 TRP HB2 436 1 1 . 69 TRP HH2 436 1 2 . 85 CYS HB2 437 1 1 . 69 TRP HH2 437 1 2 . 85 CYS HB3 438 1 1 . 78 ASN HD21 438 1 2 . 76 ASN HB2 439 2 1 . 70 GLN HE22 439 2 2 . 75 SER HB2 439 3 1 . 70 GLN HE22 439 3 2 . 75 SER HB3 440 1 1 . 69 TRP HD1 440 1 2 . 81 ARG HA 441 1 1 . 70 GLN HE22 441 1 2 . 75 SER HA 442 1 1 . 69 TRP HZ2 442 1 2 . 83 SER HA 443 1 1 . 69 TRP HZ2 443 1 2 . 85 CYS HA 444 1 1 . 69 TRP HE3 444 1 2 . 71 CYS HA 445 1 1 . 69 TRP HZ3 445 1 2 . 71 CYS HA 446 1 1 . 69 TRP HD1 446 1 2 . 68 ASP HA 447 1 1 . 69 TRP HH2 447 1 2 . 84 GLU HA 448 1 1 . 69 TRP HZ2 448 1 2 . 84 GLU HA 449 1 1 . 69 TRP HZ2 449 1 2 . 91 PRO HA 450 1 1 . 69 TRP HH2 450 1 2 . 71 CYS HA 451 1 1 . 69 TRP HE3 451 1 2 . 69 TRP HA 452 1 1 . 84 GLU H 452 1 2 . 82 ARG HB2 453 1 1 . 93 TYR H 453 1 2 . 91 PRO HB2 454 1 1 . 81 ARG H 454 1 2 . 79 TRP HB2 455 2 1 . 70 GLN HE21 455 2 2 . 75 SER HB2 455 3 1 . 70 GLN HE21 455 3 2 . 75 SER HB3 456 2 1 . 79 TRP H 456 2 2 . 82 ARG HD2 456 3 1 . 79 TRP H 456 3 2 . 82 ARG HD3 457 1 1 . 82 ARG H 457 1 2 . 79 TRP HB2 458 1 1 . 88 CYS H 458 1 2 . 85 CYS HB3 459 1 1 . 68 ASP H 459 1 2 . 66 ALA HA 460 1 1 . 68 ASP H 460 1 2 . 65 SER HB3 461 1 1 . 74 CYS H 461 1 2 . 71 CYS HB2 462 1 1 . 70 GLN H 462 1 2 . 71 CYS HB2 463 1 1 . 87 MET H 463 1 2 . 85 CYS HB3 464 1 1 . 87 MET H 464 1 2 . 85 CYS HA 465 1 1 . 72 LYS H 465 1 2 . 73 THR HA 466 1 1 . 69 TRP HE1 466 1 2 . 81 ARG HA 467 1 1 . 92 LYS H 467 1 2 . 84 GLU HA 468 1 1 . 92 LYS H 468 1 2 . 83 SER HA 469 1 1 . 67 ASN H 469 1 2 . 65 SER HB3 470 1 1 . 85 CYS H 470 1 2 . 91 PRO HA 471 1 1 . 85 CYS H 471 1 2 . 89 ASN HA 472 1 1 . 69 TRP H 472 1 2 . 77 VAL MG2 473 1 1 . 69 TRP H 473 1 2 . 78 ASN HB3 474 1 1 . 68 ASP H 474 1 2 . 77 VAL MG2 475 1 1 . 79 TRP H 475 1 2 . 77 VAL MG2 476 1 1 . 69 TRP HE1 476 1 2 . 80 ALA MB 477 1 1 . 69 TRP HE1 477 1 2 . 78 ASN HB2 478 1 1 . 69 TRP HE1 478 1 2 . 83 SER HA 479 1 1 . 73 THR H 479 1 2 . 90 THR MG 480 1 1 . 69 TRP H 480 1 2 . 92 LYS HE3 481 1 1 . 68 ASP H 481 1 2 . 80 ALA MB 482 1 1 . 81 ARG H 482 1 2 . 80 ALA MB 483 1 1 . 81 ARG H 483 1 2 . 81 ARG HG3 484 2 1 . 81 ARG H 484 2 2 . 81 ARG HB2 484 3 1 . 81 ARG H 484 3 2 . 81 ARG HB3 485 1 1 . 93 TYR H 485 1 2 . 91 PRO HB3 486 2 1 . 75 SER H 486 2 2 . 70 GLN HG3 486 3 1 . 75 SER H 486 3 2 . 70 GLN HG2 487 1 1 . 79 TRP H 487 1 2 . 82 ARG HG2 488 1 1 . 79 TRP HE3 488 1 2 . 82 ARG HG3 489 1 1 . 75 SER H 489 1 2 . 73 THR MG 490 1 1 . 75 SER H 490 1 2 . 71 CYS HB2 491 2 1 . 86 ASN HD21 491 2 2 . 87 MET HG2 491 3 1 . 86 ASN HD21 491 3 2 . 87 MET HG3 492 2 1 . 76 ASN HD21 492 2 2 . 87 MET HG3 492 3 1 . 76 ASN HD21 492 3 2 . 87 MET HG2 493 1 1 . 69 TRP HE3 493 1 2 . 71 CYS H 494 1 1 . 69 TRP HD1 494 1 2 . 69 TRP H 495 1 1 . 69 TRP HD1 495 1 2 . 82 ARG H 496 1 1 . 69 TRP HH2 496 1 2 . 85 CYS H 497 1 1 . 78 ASN HD21 497 1 2 . 86 ASN H 498 1 1 . 78 ASN HD21 498 1 2 . 78 ASN H 499 1 1 . 69 TRP HE3 499 1 2 . 72 LYS H 500 1 1 . 69 TRP HZ3 500 1 2 . 72 LYS H 501 1 1 . 79 TRP H 501 1 2 . 80 ALA H 502 1 1 . 75 SER H 502 1 2 . 73 THR H 503 1 1 . 69 TRP HZ2 503 1 2 . 85 CYS H 504 1 1 . 69 TRP HZ2 504 1 2 . 84 GLU H 505 1 1 . 93 TYR QD 505 1 2 . 94 ALA H 506 1 1 . 90 THR HG1 506 1 2 . 90 THR H 507 1 1 . 73 THR HG1 507 1 2 . 73 THR HA 508 1 1 . 69 TRP H 508 1 2 . 69 TRP HE1 509 1 1 . 82 ARG H 509 1 2 . 69 TRP HE1 510 1 1 . 69 TRP H 510 1 2 . 80 ALA H 511 1 1 . 88 CYS H 511 1 2 . 86 ASN H 512 1 1 . 81 ARG H 512 1 2 . 80 ALA H 513 1 1 . 69 TRP HD1 513 1 2 . 80 ALA H 514 1 1 . 76 ASN HD22 514 1 2 . 87 MET H 515 1 1 . 76 ASN HD21 515 1 2 . 87 MET H 516 1 1 . 76 ASN HD21 516 1 2 . 86 ASN H 517 1 1 . 76 ASN HD22 517 1 2 . 86 ASN H 518 1 1 . 69 TRP HZ3 518 1 2 . 71 CYS H 519 1 1 . 69 TRP HH2 519 1 2 . 92 LYS H 520 1 1 . 69 TRP HZ2 520 1 2 . 92 LYS H 521 1 1 . 69 TRP HH2 521 1 2 . 84 GLU H 522 1 1 . 68 ASP H 522 1 2 . 67 ASN H 523 1 1 . 88 CYS H 523 1 2 . 90 THR H 524 1 1 . 92 LYS H 524 1 2 . 85 CYS H 525 1 1 . 81 ARG H 525 1 2 . 82 ARG H 526 2 1 . 79 TRP H 526 2 2 . 82 ARG H 526 3 1 . 79 TRP HE3 526 3 2 . 82 ARG H 527 1 1 . 79 TRP HD1 527 1 2 . 79 TRP H 528 1 1 . 85 CYS HA 528 1 2 . 78 ASN HD22 529 1 1 . 91 PRO HD2 529 1 2 . 90 THR HA 530 1 1 . 81 ARG HA 530 1 2 . 68 ASP HA 531 1 1 . 77 VAL HA 531 1 2 . 70 GLN HA 532 1 1 . 91 PRO HD3 532 1 2 . 90 THR HA 533 1 1 . 71 CYS HB2 533 1 2 . 75 SER HA 534 1 1 . 90 THR MG 534 1 2 . 91 PRO HD3 535 1 1 . 94 ALA MB 535 1 2 . 91 PRO HD3 536 1 1 . 94 ALA MB 536 1 2 . 93 TYR HA 537 1 1 . 84 GLU HB3 537 1 2 . 91 PRO HA 538 1 1 . 84 GLU HB3 538 1 2 . 89 ASN HA 539 1 1 . 77 VAL MG1 539 1 2 . 70 GLN HA 540 1 1 . 77 VAL MG1 540 1 2 . 76 ASN HA 541 1 1 . 77 VAL MG1 541 1 2 . 75 SER HA 542 2 1 . 70 GLN HB2 542 2 2 . 77 VAL HA 542 3 1 . 70 GLN HB3 542 3 2 . 77 VAL HA 543 1 1 . 77 VAL HB 543 1 2 . 76 ASN HA 544 2 1 . 70 GLN HB3 544 2 2 . 75 SER HA 544 3 1 . 70 GLN HB2 544 3 2 . 75 SER HA 545 2 1 . 70 GLN HG3 545 2 2 . 75 SER HA 545 3 1 . 70 GLN HG2 545 3 2 . 75 SER HA 546 1 1 . 73 THR MG 546 1 2 . 74 CYS HA 547 2 1 . 86 ASN HB2 547 2 2 . 82 ARG HD2 547 3 1 . 86 ASN HB2 547 3 2 . 82 ARG HD3 548 1 1 . 87 MET HB2 548 1 2 . 76 ASN HB2 549 1 1 . 87 MET HB3 549 1 2 . 76 ASN HB2 550 1 1 . 82 ARG HG2 550 1 2 . 79 TRP HB2 551 1 1 . 73 THR MG 551 1 2 . 74 CYS HB3 552 1 1 . 73 THR MG 552 1 2 . 88 CYS HB3 553 1 1 . 80 ALA MB 553 1 2 . 67 ASN HB3 554 1 1 . 77 VAL MG2 554 1 2 . 68 ASP HB2 555 1 1 . 77 VAL MG2 555 1 2 . 68 ASP HB3 556 1 1 . 77 VAL MG1 556 1 2 . 68 ASP HB3 557 1 1 . 77 VAL MG1 557 1 2 . 68 ASP HB2 558 2 1 . 77 VAL MG1 558 2 2 . 70 GLN HG2 558 3 1 . 77 VAL MG1 558 3 2 . 70 GLN HG3 559 1 1 . 90 THR MG 559 1 2 . 91 PRO HG2 560 1 1 . 78 ASN HB2 560 1 2 . 82 ARG HB3 561 1 1 . 81 ARG HG2 561 1 2 . 79 TRP HB2 562 2 1 . 78 ASN HB2 562 2 2 . 82 ARG HD2 562 3 1 . 78 ASN HB2 562 3 2 . 82 ARG HD3 563 1 1 . 73 THR MG 563 1 2 . 88 CYS HB2 564 1 1 . 73 THR MG 564 1 2 . 74 CYS HB2 565 1 1 . 69 TRP HE1 565 1 2 . 82 ARG HB3 566 1 1 . 69 TRP HE1 566 1 2 . 82 ARG HB2 567 1 1 . 87 MET H 567 1 2 . 85 CYS HB2 568 1 1 . 92 LYS H 568 1 2 . 83 SER HB2 569 1 1 . 92 LYS H 569 1 2 . 84 GLU HB3 570 1 1 . 92 LYS H 570 1 2 . 84 GLU HB2 571 1 1 . 90 THR H 571 1 2 . 85 CYS HB2 572 1 1 . 90 THR H 572 1 2 . 85 CYS HB3 573 2 1 . 86 ASN H 573 2 2 . 82 ARG HD2 573 3 1 . 86 ASN H 573 3 2 . 82 ARG HD3 574 1 1 . 79 TRP HD1 574 1 2 . 80 ALA MB 575 1 1 . 79 TRP H 575 1 2 . 78 ASN HA 576 1 1 . 70 GLN HE21 576 1 2 . 75 SER HA 577 1 1 . 85 CYS H 577 1 2 . 90 THR H 578 1 1 . 70 GLN HE21 578 1 2 . 77 VAL MG1 579 1 1 . 93 TYR QD 579 1 2 . 94 ALA HA 580 1 1 . 79 TRP HD1 580 1 2 . 80 ALA H 581 1 1 . 69 TRP HE1 581 1 2 . 78 ASN HB3 582 1 1 . 69 TRP HE1 582 1 2 . 92 LYS HD2 583 1 1 . 84 GLU H 583 1 2 . 82 ARG HB3 584 1 1 . 69 TRP HZ2 584 1 2 . 82 ARG HB2 585 1 1 . 69 TRP HZ2 585 1 2 . 82 ARG HB3 586 1 1 . 81 ARG H 586 1 2 . 81 ARG HG2 587 1 1 . 79 TRP HE3 587 1 2 . 81 ARG HG3 588 1 1 . 79 TRP H 588 1 2 . 82 ARG HB3 589 1 1 . 79 TRP HE3 589 1 2 . 82 ARG HB2 590 1 1 . 79 TRP HD1 590 1 2 . 82 ARG HG2 591 2 1 . 69 TRP HZ3 591 2 2 . 72 LYS HB3 591 3 1 . 69 TRP HZ3 591 3 2 . 72 LYS HB2 592 1 1 . 93 TYR QD 592 1 2 . 94 ALA MB 593 2 1 . 93 TYR QD 593 2 2 . 95 LYS HG2 593 3 1 . 93 TYR QD 593 3 2 . 95 LYS HG3 594 2 1 . 86 ASN HD22 594 2 2 . 87 MET HG2 594 3 1 . 86 ASN HD22 594 3 2 . 87 MET HG3 595 1 1 . 69 TRP HZ2 595 1 2 . 92 LYS HA 596 1 1 . 69 TRP HZ3 596 1 2 . 92 LYS HG3 597 1 1 . 81 ARG H 597 1 2 . 81 ARG HA 598 1 1 . 92 LYS HB3 598 1 2 . 92 LYS HD3 599 1 1 . 92 LYS HB3 599 1 2 . 92 LYS HG2 600 1 1 . 92 LYS HD3 600 1 2 . 92 LYS HG2 601 1 1 . 65 SER HB3 601 1 2 . 65 SER HA 602 1 1 . 68 ASP HB2 602 1 2 . 69 TRP HA 603 1 1 . 91 PRO HB2 603 1 2 . 84 GLU HA 604 1 1 . 91 PRO HG2 604 1 2 . 90 THR HA 605 1 1 . 91 PRO HG3 605 1 2 . 90 THR HA 606 1 1 . 72 LYS HD2 606 1 2 . 71 CYS HA 607 1 1 . 80 ALA MB 607 1 2 . 81 ARG HA 608 1 1 . 66 ALA MB 608 1 2 . 67 ASN HA 609 1 1 . 73 THR MG 609 1 2 . 90 THR HB 610 1 1 . 94 ALA MB 610 1 2 . 95 LYS HA 611 1 1 . 77 VAL MG2 611 1 2 . 76 ASN HA 612 1 1 . 77 VAL MG2 612 1 2 . 70 GLN HA 613 1 1 . 77 VAL MG2 613 1 2 . 68 ASP HA 614 1 1 . 80 ALA H 614 1 2 . 80 ALA MB 615 1 1 . 79 TRP HD1 615 1 2 . 82 ARG HG3 616 1 1 . 67 ASN H 616 1 2 . 65 SER HB2 617 1 1 . 68 ASP H 617 1 2 . 65 SER HB2 618 1 1 . 66 ALA MB 618 1 2 . 65 SER HB3 619 1 1 . 80 ALA MB 619 1 2 . 68 ASP HA 620 1 1 . 70 GLN H 620 1 2 . 77 VAL MG1 621 2 1 . 70 GLN HE22 621 2 2 . 72 LYS HB3 621 3 1 . 70 GLN HE22 621 3 2 . 72 LYS HB2 622 2 1 . 71 CYS H 622 2 2 . 72 LYS HB3 622 3 1 . 71 CYS H 622 3 2 . 72 LYS HB2 623 1 1 . 76 ASN H 623 1 2 . 71 CYS HB2 624 2 1 . 72 LYS H 624 2 2 . 72 LYS HB3 624 3 1 . 72 LYS H 624 3 2 . 72 LYS HB2 625 1 1 . 70 GLN H 625 1 2 . 77 VAL MG2 626 1 1 . 72 LYS H 626 1 2 . 90 THR MG 627 1 1 . 90 THR H 627 1 2 . 73 THR MG 628 1 1 . 76 ASN H 628 1 2 . 74 CYS HA 629 1 1 . 77 VAL MG1 629 1 2 . 70 GLN HB2 630 1 1 . 77 VAL MG2 630 1 2 . 69 TRP HA 631 1 1 . 78 ASN HB3 631 1 2 . 78 ASN HD22 632 2 1 . 79 TRP HE3 632 2 2 . 82 ARG HD3 632 3 1 . 79 TRP HE3 632 3 2 . 82 ARG HD2 633 1 1 . 79 TRP HE3 633 1 2 . 82 ARG HG2 634 1 1 . 79 TRP HE3 634 1 2 . 80 ALA MB 635 1 1 . 92 LYS HB2 635 1 2 . 83 SER HA 636 1 1 . 92 LYS HG2 636 1 2 . 91 PRO HA 637 1 1 . 92 LYS HG2 637 1 2 . 83 SER HA 638 2 1 . 84 GLU H 638 2 2 . 82 ARG HD3 638 3 1 . 84 GLU H 638 3 2 . 82 ARG HD2 639 1 1 . 88 CYS H 639 1 2 . 85 CYS HB2 640 1 1 . 93 TYR QD 640 1 2 . 92 LYS HB2 641 2 1 . 72 LYS HD2 641 2 2 . 72 LYS HE2 641 3 1 . 72 LYS HD3 641 3 2 . 72 LYS HE3 641 4 1 . 72 LYS HD3 641 4 2 . 72 LYS HE2 641 5 1 . 72 LYS HD2 641 5 2 . 72 LYS HE3 642 1 1 . 69 TRP H 642 1 2 . 80 ALA MB 643 1 1 . 78 ASN HD21 643 1 2 . 78 ASN HD22 644 1 1 . 84 GLU HB2 644 1 2 . 91 PRO HA 645 1 1 . 69 TRP HH2 645 1 2 . 92 LYS HA 646 1 1 . 79 TRP HE1 646 1 2 . 79 TRP HA 647 2 1 . 86 ASN H 647 2 2 . 87 MET HG2 647 3 1 . 86 ASN H 647 3 2 . 87 MET HG3 648 1 1 . 68 ASP H 648 1 2 . 65 SER HA 649 1 1 . 71 CYS H 649 1 2 . 70 GLN HA 650 1 1 . 76 ASN HD22 650 1 2 . 87 MET HB3 651 1 1 . 74 CYS H 651 1 2 . 72 LYS H 652 1 1 . 92 LYS HB2 652 1 2 . 91 PRO HA 653 2 1 . 70 GLN HG2 653 2 2 . 75 SER HB2 653 3 1 . 70 GLN HG3 653 3 2 . 75 SER HB3 653 4 1 . 70 GLN HG2 653 4 2 . 75 SER HB3 654 2 1 . 70 GLN HG2 654 2 2 . 77 VAL HA 654 3 1 . 70 GLN HG3 654 3 2 . 77 VAL HA stop_ loop_ _Distance_constraint_ID _Distance_constraint_tree_node_ID _Source_experiment_code _Spectral_peak_ID _Contribution_fractional_value _Distance_value _Distance_lower_bound_value _Distance_upper_bound_value 1 2 UNAMBIG 1 None . 0.5 0.5 1 3 UNAMBIG 1 None . 0.5 0.5 2 2 UNAMBIG 2 None . 0.6 0.6 2 3 UNAMBIG 2 None . 0.6 0.6 2 4 UNAMBIG 3 None . 0.6 0.6 2 5 UNAMBIG 4 None . 0.6 0.6 3 2 UNAMBIG 3 None . 0.9 0.9 3 3 UNAMBIG 5 None . 0.9 0.9 4 2 UNAMBIG 4 None . 0.4 0.4 4 3 UNAMBIG 6 None . 0.4 0.4 4 4 UNAMBIG 7 None . 0.4 0.4 4 5 UNAMBIG 8 None . 0.4 0.4 5 1 UNAMBIG 5 1 . 0.8 0.8 6 1 UNAMBIG 6 1 . 1 1 7 1 UNAMBIG 7 1 . 1.9 2.1 8 1 UNAMBIG 8 1 . 0.8 0.8 9 1 UNAMBIG 9 1 . 0.8 0.8 10 1 UNAMBIG 10 1 . 1.3 1.3 11 1 UNAMBIG 11 1 . 0.8 0.8 12 1 UNAMBIG 12 1 . 1.2 1.2 13 1 UNAMBIG 13 1 . 1 1 14 1 UNAMBIG 14 1 . 0.9 0.9 15 1 UNAMBIG 15 1 . 0.9 0.9 16 1 UNAMBIG 16 1 . 1 1 17 1 UNAMBIG 17 1 . 0.8 0.8 18 1 UNAMBIG 18 1 . 0.7 0.7 19 1 UNAMBIG 19 1 . 0.7 0.7 20 1 UNAMBIG 20 1 . 0.5 0.4 21 1 UNAMBIG 21 1 . 1 1 22 1 UNAMBIG 22 1 . 0.7 0.3 23 1 UNAMBIG 23 1 . 0.8 0.8 24 1 UNAMBIG 24 1 . 1.1 1.1 25 1 UNAMBIG 25 1 . 0.9 0.9 26 1 UNAMBIG 26 1 . 0.9 0.9 27 1 UNAMBIG 27 1 . 1.3 1.3 28 1 UNAMBIG 28 1 . 0.7 0.3 29 1 UNAMBIG 29 1 . 1 1 30 1 UNAMBIG 30 1 . 1.3 1.3 31 1 UNAMBIG 31 1 . 0.9 0.9 32 1 UNAMBIG 32 1 . 1 1 33 1 UNAMBIG 33 1 . 0.7 0.7 34 1 UNAMBIG 34 1 . 1 1 35 1 UNAMBIG 35 1 . 0.9 0.9 36 1 UNAMBIG 36 1 . 0.8 0.8 37 1 UNAMBIG 37 1 . 0.5 0.4 38 1 UNAMBIG 38 1 . 1.1 1.1 39 1 UNAMBIG 39 1 . 0.7 0.7 40 1 UNAMBIG 40 1 . 1.1 1.1 41 1 UNAMBIG 41 1 . 1 1 42 1 UNAMBIG 42 1 . 1.7 1.7 43 1 UNAMBIG 43 1 . 0.7 0.3 44 1 UNAMBIG 44 1 . 1.1 1.1 45 1 UNAMBIG 45 1 . 1 1 46 1 UNAMBIG 46 1 . 1.7 1.7 47 1 UNAMBIG 47 1 . 1.5 1.5 48 1 UNAMBIG 48 1 . 1 1 49 1 UNAMBIG 49 1 . 0.9 0.9 50 2 UNAMBIG 50 None . 0.6 0.6 50 3 UNAMBIG 9 None . 0.6 0.6 51 2 UNAMBIG 51 None . 0.8 0.8 51 3 UNAMBIG 10 None . 0.8 0.8 52 2 UNAMBIG 52 None . 0.7 0.7 52 3 UNAMBIG 11 None . 0.7 0.7 53 2 UNAMBIG 53 None . 1.4 1.4 53 3 UNAMBIG 12 None . 1.4 1.4 54 2 UNAMBIG 54 None . 1.6 1.6 54 3 UNAMBIG 13 None . 1.6 1.6 55 1 UNAMBIG 55 1 . 1.2 1.2 56 1 UNAMBIG 56 1 . 0.8 0.8 57 1 UNAMBIG 57 1 . 0.8 0.8 58 1 UNAMBIG 58 1 . 1 1 59 1 UNAMBIG 59 1 . 0.7 0.7 60 1 UNAMBIG 60 1 . 1 1 61 1 UNAMBIG 61 1 . 1 1 62 1 UNAMBIG 62 1 . 1.1 1.1 63 1 UNAMBIG 63 1 . 1 1 64 1 UNAMBIG 64 1 . 0.8 0.8 65 1 UNAMBIG 65 1 . 1 1 66 1 UNAMBIG 66 1 . 1.5 1.5 67 1 UNAMBIG 67 1 . 0.6 0.6 68 1 UNAMBIG 68 1 . 1.8 1.8 69 1 UNAMBIG 69 1 . 0.7 0.7 70 1 UNAMBIG 70 1 . 0.8 0.8 71 1 UNAMBIG 71 1 . 0.5 0.4 72 1 UNAMBIG 72 1 . 0.5 0.5 73 1 UNAMBIG 73 1 . 1.1 1.1 74 1 UNAMBIG 74 1 . 1 1 75 1 UNAMBIG 75 1 . 1.1 1.1 76 1 UNAMBIG 76 1 . 1.3 1.3 77 1 UNAMBIG 77 1 . 1.6 1.6 78 1 UNAMBIG 78 1 . 0.9 0.9 79 1 UNAMBIG 79 1 . 2 2 80 1 UNAMBIG 80 1 . 1.7 1.7 81 1 UNAMBIG 81 1 . 0.7 0.3 82 1 UNAMBIG 82 1 . 0.5 0.5 83 2 UNAMBIG 83 None . 1.6 1.6 83 3 UNAMBIG 14 None . 1.6 1.6 84 2 UNAMBIG 84 None . 0.6 0.6 84 3 UNAMBIG 15 None . 0.6 0.6 85 1 UNAMBIG 85 1 . 1.1 1.1 86 2 UNAMBIG 86 None . 1.5 1.5 86 3 UNAMBIG 16 None . 1.5 1.5 87 2 UNAMBIG 87 None . 1.1 1.1 87 3 UNAMBIG 17 None . 1.1 1.1 87 4 UNAMBIG 18 None . 1.1 1.1 87 5 UNAMBIG 19 None . 1.1 1.1 88 1 UNAMBIG 88 1 . 1.5 1.5 89 1 UNAMBIG 89 1 . 0.8 0.8 90 1 UNAMBIG 90 1 . 0.6 0.3 91 1 UNAMBIG 91 1 . 1 1 92 1 UNAMBIG 92 1 . 1.7 2.4 93 2 UNAMBIG 93 None . 0.8 0.8 93 3 UNAMBIG 20 None . 0.8 0.8 94 1 UNAMBIG 94 1 . 1.1 1.1 95 1 UNAMBIG 95 1 . 1.7 1.7 96 2 UNAMBIG 96 None . 1.5 1.5 96 3 UNAMBIG 21 None . 1.5 1.5 97 1 UNAMBIG 97 1 . 1 1 98 1 UNAMBIG 98 1 . 0.9 0.9 99 2 UNAMBIG 99 None . 0.6 0.6 99 3 UNAMBIG 22 None . 0.6 0.6 100 2 UNAMBIG 100 None . 0.7 0.7 100 3 UNAMBIG 23 None . 0.7 0.7 101 1 UNAMBIG 101 1 . 0.6 0.3 102 1 UNAMBIG 102 1 . 1 1 103 2 UNAMBIG 103 None . 1.6 1.6 103 3 UNAMBIG 24 None . 1.6 1.6 104 1 UNAMBIG 104 1 . 1.8 1.8 105 1 UNAMBIG 105 1 . 1.8 1.8 106 1 UNAMBIG 106 1 . 1.1 1.1 107 1 UNAMBIG 107 1 . 0.9 0.9 108 1 UNAMBIG 108 1 . 0.5 0.4 109 1 UNAMBIG 109 1 . 0.9 0.9 110 2 UNAMBIG 110 None . 1.6 1.6 110 3 UNAMBIG 25 None . 1.6 1.6 111 2 UNAMBIG 111 None . 1.2 1.2 111 3 UNAMBIG 26 None . 1.2 1.2 112 1 UNAMBIG 112 1 . 0.5 0.3 113 1 UNAMBIG 113 1 . 1.8 1.8 114 1 UNAMBIG 114 1 . 0.8 0.8 115 1 UNAMBIG 115 1 . 1.3 1.3 116 1 UNAMBIG 116 1 . 1.8 2.2 117 1 UNAMBIG 117 1 . 0.9 0.9 118 1 UNAMBIG 118 1 . 1.1 1.1 119 1 UNAMBIG 119 1 . 0.9 0.9 120 1 UNAMBIG 120 1 . 0.8 0.8 121 1 UNAMBIG 121 1 . 1.2 1.2 122 1 UNAMBIG 122 1 . 0.9 0.9 123 1 UNAMBIG 123 1 . 0.9 0.9 124 1 UNAMBIG 124 1 . 1.5 1.5 125 1 UNAMBIG 125 1 . 0.8 0.8 126 1 UNAMBIG 126 1 . 0.7 0.7 127 1 UNAMBIG 127 1 . 2 2 128 1 UNAMBIG 128 1 . 0.5 3.8 129 1 UNAMBIG 129 1 . 1.1 1.1 130 1 UNAMBIG 130 1 . 0.8 3.4 131 1 UNAMBIG 131 1 . 1.8 2.2 132 1 UNAMBIG 132 1 . 1.2 1.2 133 2 UNAMBIG 133 None . 3.2 2.8 133 3 UNAMBIG 27 None . 3.2 2.8 134 1 UNAMBIG 134 1 . 1.4 1.4 135 1 UNAMBIG 135 1 . 0.5 0.5 136 1 UNAMBIG 136 1 . 0.6 0.6 137 1 UNAMBIG 137 1 . 0.8 0.8 138 1 UNAMBIG 138 1 . 0.7 0.7 139 1 UNAMBIG 139 1 . 0.8 0.8 140 1 UNAMBIG 140 1 . 0.6 0.3 141 2 UNAMBIG 141 None . 0.4 3.9 141 3 UNAMBIG 28 None . 0.4 3.9 142 1 UNAMBIG 142 1 . 1.2 1.2 143 1 UNAMBIG 143 1 . 1.2 2.8 144 1 UNAMBIG 144 1 . 0 4.8 145 1 UNAMBIG 145 1 . 1.1 1.1 146 1 UNAMBIG 146 1 . 1.4 1.4 147 1 UNAMBIG 147 1 . 1.8 1.8 148 1 UNAMBIG 148 1 . 1 1 149 1 UNAMBIG 149 1 . 1 1 150 1 UNAMBIG 150 1 . 0.4 0.4 151 1 UNAMBIG 151 1 . 1.3 2.8 152 1 UNAMBIG 152 1 . 1.7 1.7 153 1 UNAMBIG 153 1 . 1.3 1.3 154 1 UNAMBIG 154 1 . 1 1 155 1 UNAMBIG 155 1 . 0.6 0.6 156 1 UNAMBIG 156 1 . 1.2 2.9 157 1 UNAMBIG 157 1 . 1.1 1.1 158 1 UNAMBIG 158 1 . 0.6 0.6 159 1 UNAMBIG 159 1 . 1.6 2.4 160 1 UNAMBIG 160 1 . 1.1 1.1 161 2 UNAMBIG 161 None . 1.3 1.3 161 3 UNAMBIG 29 None . 1.3 1.3 162 2 UNAMBIG 162 None . 0.9 0.9 162 3 UNAMBIG 30 None . 0.9 0.9 163 1 UNAMBIG 163 1 . 0.9 0.9 164 1 UNAMBIG 164 1 . 1.7 2.3 165 1 UNAMBIG 165 1 . 1.9 2.1 166 1 UNAMBIG 166 1 . 0.7 0.7 167 1 UNAMBIG 167 1 . 1.4 2.6 168 1 UNAMBIG 168 1 . 0.9 0.9 169 1 UNAMBIG 169 1 . 1.2 2.8 170 1 UNAMBIG 170 1 . 1.8 1.8 171 1 UNAMBIG 171 1 . 0.9 0.9 172 1 UNAMBIG 172 1 . 1.2 1.2 173 1 UNAMBIG 173 1 . 0.4 3.9 174 2 UNAMBIG 174 None . 0.4 0.4 174 3 UNAMBIG 31 None . 0.4 0.4 174 4 UNAMBIG 32 None . 0.4 0.4 174 5 UNAMBIG 33 None . 0.4 0.4 175 1 UNAMBIG 175 1 . 0.8 0.8 176 2 UNAMBIG 176 None . 1.6 1.6 176 3 UNAMBIG 34 None . 1.6 1.6 177 2 UNAMBIG 177 None . 1.1 1.1 177 3 UNAMBIG 35 None . 1.1 1.1 178 2 UNAMBIG 178 None . 1.6 2.5 178 3 UNAMBIG 36 None . 1.6 2.5 179 2 UNAMBIG 179 None . 1.9 2.1 179 3 UNAMBIG 37 None . 1.9 2.1 180 2 UNAMBIG 180 None . 1.1 1.1 180 3 UNAMBIG 38 None . 1.1 1.1 181 1 UNAMBIG 181 1 . 0.6 0.6 182 1 UNAMBIG 182 1 . 1.3 2.8 183 1 UNAMBIG 183 1 . 1.5 2.6 184 1 UNAMBIG 184 1 . 1.2 2.9 185 1 UNAMBIG 185 1 . 0.4 3.9 186 2 UNAMBIG 186 None . 0.7 0.7 186 3 UNAMBIG 39 None . 0.7 0.7 186 4 UNAMBIG 40 None . 0.7 0.7 186 5 UNAMBIG 41 None . 0.7 0.7 187 2 UNAMBIG 187 None . 1.5 1.5 187 3 UNAMBIG 42 None . 1.5 1.5 188 2 UNAMBIG 188 None . 3.1 2.9 188 3 UNAMBIG 43 None . 3.1 2.9 189 1 UNAMBIG 189 1 . 0.9 0.9 190 1 UNAMBIG 190 1 . 1.9 1.9 191 1 UNAMBIG 191 1 . 0.6 0.6 192 1 UNAMBIG 192 1 . 1 1 193 1 UNAMBIG 193 1 . 0.7 0.7 194 1 UNAMBIG 194 1 . 1.4 1.4 195 1 UNAMBIG 195 1 . 1.7 2.3 196 1 UNAMBIG 196 1 . 2 2 197 1 UNAMBIG 197 1 . 0.6 0.6 198 1 UNAMBIG 198 1 . 1 1 199 1 UNAMBIG 199 1 . 0.9 0.9 200 1 UNAMBIG 200 1 . 0.6 0.6 201 1 UNAMBIG 201 1 . 1.5 2.5 202 1 UNAMBIG 202 1 . 1.6 2.5 203 1 UNAMBIG 203 1 . 0.5 0.5 204 1 UNAMBIG 204 1 . 2.6 3.4 205 1 UNAMBIG 205 1 . 0.8 0.8 206 1 UNAMBIG 206 1 . 3.1 2.9 207 1 UNAMBIG 207 1 . 3.3 2.7 208 1 UNAMBIG 208 1 . 0.7 0.7 209 1 UNAMBIG 209 1 . 1.8 2.2 210 1 UNAMBIG 210 1 . 1.1 3 211 1 UNAMBIG 211 1 . 0.4 0.4 212 1 UNAMBIG 212 1 . 1.9 1.9 213 1 UNAMBIG 213 1 . 3.6 2.4 214 1 UNAMBIG 214 1 . 1.1 3 215 1 UNAMBIG 215 1 . 1.7 1.7 216 1 UNAMBIG 216 1 . 0.8 3.4 217 1 UNAMBIG 217 1 . 1 3.1 218 1 UNAMBIG 218 1 . 1.4 1.4 219 1 UNAMBIG 219 1 . 1.6 1.6 220 1 UNAMBIG 220 1 . 0.5 0.5 221 1 UNAMBIG 221 1 . 1.6 2.4 222 1 UNAMBIG 222 1 . 1 1 223 1 UNAMBIG 223 1 . 1.5 1.5 224 1 UNAMBIG 224 1 . 0.7 0.7 225 1 UNAMBIG 225 1 . 1.9 2.1 226 1 UNAMBIG 226 1 . 1.4 1.4 227 1 UNAMBIG 227 1 . 3.4 2.6 228 1 UNAMBIG 228 1 . 1.1 1.1 229 1 UNAMBIG 229 1 . 0.8 0.8 230 1 UNAMBIG 230 1 . 2.5 3.5 231 1 UNAMBIG 231 1 . 1.6 2.4 232 1 UNAMBIG 232 1 . 0.7 0.7 233 1 UNAMBIG 233 1 . 1.2 1.2 234 1 UNAMBIG 234 1 . 1.9 1.9 235 1 UNAMBIG 235 1 . 1.3 2.7 236 1 UNAMBIG 236 1 . 0.8 0.8 237 1 UNAMBIG 237 1 . 1.2 1.2 238 1 UNAMBIG 238 1 . 0.8 3.4 239 1 UNAMBIG 239 1 . 1.7 1.7 240 1 UNAMBIG 240 1 . 1.8 1.8 241 1 UNAMBIG 241 1 . 0.8 0.8 242 1 UNAMBIG 242 1 . 1 3.1 243 2 UNAMBIG 243 None . 1.4 1.4 243 3 UNAMBIG 44 None . 1.4 1.4 244 1 UNAMBIG 244 1 . 0.7 0.7 245 1 UNAMBIG 245 1 . 1.1 1.1 246 1 UNAMBIG 246 1 . 1.6 1.6 247 1 UNAMBIG 247 1 . 1.6 1.6 248 1 UNAMBIG 248 1 . 1.1 1.1 249 2 UNAMBIG 249 None . 0.8 3.3 249 3 UNAMBIG 45 None . 0.8 3.3 250 1 UNAMBIG 250 1 . 0.9 0.9 251 1 UNAMBIG 251 1 . 1.7 1.7 252 1 UNAMBIG 252 1 . 1.5 1.5 253 2 UNAMBIG 253 None . 1.5 2.5 253 3 UNAMBIG 46 None . 1.5 2.5 254 1 UNAMBIG 254 1 . 0.9 0.9 255 1 UNAMBIG 255 1 . 0.8 0.8 256 1 UNAMBIG 256 1 . 1.5 1.5 257 1 UNAMBIG 257 1 . 1.1 1.1 258 1 UNAMBIG 258 1 . 1.6 1.6 259 1 UNAMBIG 259 1 . 1.5 1.5 260 1 UNAMBIG 260 1 . 1.5 2.5 261 1 UNAMBIG 261 1 . 1.7 1.7 262 1 UNAMBIG 262 1 . 0.9 0.9 263 1 UNAMBIG 263 1 . 1.2 1.2 264 1 UNAMBIG 264 1 . 0.9 0.9 265 1 UNAMBIG 265 1 . 0.5 0.3 266 1 UNAMBIG 266 1 . 0.8 0.8 267 1 UNAMBIG 267 1 . 0.5 0.5 268 1 UNAMBIG 268 1 . 0.6 0.6 269 1 UNAMBIG 269 1 . 1.4 1.4 270 1 UNAMBIG 270 1 . 1.5 2.5 271 1 UNAMBIG 271 1 . 1.1 1.1 272 1 UNAMBIG 272 1 . 1.3 1.3 273 1 UNAMBIG 273 1 . 0.5 0.3 274 1 UNAMBIG 274 1 . 1.4 1.4 275 1 UNAMBIG 275 1 . 1.9 2.1 276 1 UNAMBIG 276 1 . 0.9 0.9 277 1 UNAMBIG 277 1 . 2 2 278 1 UNAMBIG 278 1 . 1.9 1.9 279 1 UNAMBIG 279 1 . 0.4 4 280 1 UNAMBIG 280 1 . 1.5 1.5 281 1 UNAMBIG 281 1 . 1 3.1 282 1 UNAMBIG 282 1 . 0.5 0.4 283 1 UNAMBIG 283 1 . 1.9 1.9 284 1 UNAMBIG 284 1 . 1.3 1.3 285 1 UNAMBIG 285 1 . 0.8 0.8 286 1 UNAMBIG 286 1 . 1.2 1.2 287 2 UNAMBIG 287 None . 0.7 0.7 287 3 UNAMBIG 47 None . 0.7 0.7 288 2 UNAMBIG 288 None . 0.9 0.9 288 3 UNAMBIG 48 None . 0.9 0.9 289 1 UNAMBIG 289 1 . 1 1 290 1 UNAMBIG 290 1 . 1.9 2.1 291 1 UNAMBIG 291 1 . 0.8 3.4 292 1 UNAMBIG 292 1 . 0.4 0.4 293 1 UNAMBIG 293 1 . 0.5 0.4 294 1 UNAMBIG 294 1 . 0.9 0.9 295 1 UNAMBIG 295 1 . 1.6 1.6 296 1 UNAMBIG 296 1 . 1.3 1.3 297 1 UNAMBIG 297 1 . 0 6 298 1 UNAMBIG 298 1 . 1.7 2.3 299 1 UNAMBIG 299 1 . 1 1 300 1 UNAMBIG 300 1 . 1.7 2.3 301 1 UNAMBIG 301 1 . 1.2 2.9 302 1 UNAMBIG 302 1 . 1.1 3 303 1 UNAMBIG 303 1 . 1.6 1.6 304 1 UNAMBIG 304 1 . 1.4 2.6 305 1 UNAMBIG 305 1 . 1.5 2.6 306 1 UNAMBIG 306 1 . 0.5 0.4 307 1 UNAMBIG 307 1 . 0 4.6 308 1 UNAMBIG 308 1 . 0.8 3.4 309 1 UNAMBIG 309 1 . 1.8 1.8 310 1 UNAMBIG 310 1 . 0.7 0.7 311 1 UNAMBIG 311 1 . 1.6 1.6 312 1 UNAMBIG 312 1 . 1.7 2.3 313 1 UNAMBIG 313 1 . 1 1 314 1 UNAMBIG 314 1 . 0.7 0.7 315 1 UNAMBIG 315 1 . 1.5 1.5 316 1 UNAMBIG 316 1 . 1.1 1.1 317 1 UNAMBIG 317 1 . 0.5 0.3 318 1 UNAMBIG 318 1 . 1 1 319 1 UNAMBIG 319 1 . 0.5 3.8 320 1 UNAMBIG 320 1 . 1.6 2.4 321 1 UNAMBIG 321 1 . 1.3 1.3 322 1 UNAMBIG 322 1 . 1 1 323 1 UNAMBIG 323 1 . 1.2 1.2 324 1 UNAMBIG 324 1 . 0.8 0.8 325 1 UNAMBIG 325 1 . 1.7 1.7 326 1 UNAMBIG 326 1 . 0.7 0.7 327 1 UNAMBIG 327 1 . 1.1 3 328 1 UNAMBIG 328 1 . 1.8 1.8 329 1 UNAMBIG 329 1 . 0 4.6 330 1 UNAMBIG 330 1 . 2 2 331 1 UNAMBIG 331 1 . 1.3 2.7 332 1 UNAMBIG 332 1 . 1.7 1.7 333 1 UNAMBIG 333 1 . 0.1 4.4 334 1 UNAMBIG 334 1 . 1.6 2.4 335 1 UNAMBIG 335 1 . 0.9 0.9 336 1 UNAMBIG 336 1 . 1 3.2 337 1 UNAMBIG 337 1 . 1.3 1.3 338 1 UNAMBIG 338 1 . 1.5 1.5 339 1 UNAMBIG 339 1 . 1.3 1.3 340 1 UNAMBIG 340 1 . 1.7 2.3 341 1 UNAMBIG 341 1 . 1.7 1.7 342 1 UNAMBIG 342 1 . 1.8 1.8 343 1 UNAMBIG 343 1 . 0.7 0.7 344 1 UNAMBIG 344 1 . 1.8 1.8 345 2 UNAMBIG 345 None . 1.6 1.6 345 3 UNAMBIG 49 None . 1.6 1.6 346 2 UNAMBIG 346 None . 1.7 1.7 346 3 UNAMBIG 50 None . 1.7 1.7 347 2 UNAMBIG 347 None . 1.9 2.2 347 3 UNAMBIG 51 None . 1.9 2.2 348 1 UNAMBIG 348 1 . 0.6 0.3 349 1 UNAMBIG 349 1 . 1 1 350 1 UNAMBIG 350 1 . 1.8 1.8 351 1 UNAMBIG 351 1 . 0.9 0.9 352 1 UNAMBIG 352 1 . 2 2 353 1 UNAMBIG 353 1 . 1.5 1.5 354 2 UNAMBIG 354 None . 1.7 1.7 354 3 UNAMBIG 52 None . 1.7 1.7 355 2 UNAMBIG 355 None . 3.1 2.9 355 3 UNAMBIG 53 None . 3.1 2.9 356 1 UNAMBIG 357 1 . 0.7 0.7 357 1 UNAMBIG 358 1 . 0.7 0.7 358 2 UNAMBIG 359 None . 0.7 0.7 358 3 UNAMBIG 54 None . 0.7 0.7 359 2 UNAMBIG 360 None . 1 1 359 3 UNAMBIG 55 None . 1 1 360 1 UNAMBIG 361 1 . 0.7 0.7 361 1 UNAMBIG 362 1 . 0 5.9 362 1 UNAMBIG 363 1 . 1.1 3 363 1 UNAMBIG 364 1 . 1.2 1.2 364 1 UNAMBIG 365 1 . 0.5 0.4 365 1 UNAMBIG 366 1 . 3.7 2.3 366 1 UNAMBIG 367 1 . 0.9 0.9 367 1 UNAMBIG 368 1 . 0.7 0.3 368 1 UNAMBIG 369 1 . 0.9 0.9 369 1 UNAMBIG 370 1 . 0.6 0.6 370 1 UNAMBIG 371 1 . 1.8 1.8 371 1 UNAMBIG 372 1 . 0.8 0.8 372 1 UNAMBIG 373 1 . 1.1 1.1 373 1 UNAMBIG 374 1 . 0.6 0.6 374 1 UNAMBIG 375 1 . 0.9 0.9 375 1 UNAMBIG 376 1 . 1.7 1.7 376 1 UNAMBIG 377 1 . 1.3 1.3 377 1 UNAMBIG 378 1 . 0.6 0.6 378 1 UNAMBIG 379 1 . 1.1 1.1 379 1 UNAMBIG 380 1 . 1.3 1.3 380 1 UNAMBIG 381 1 . 1 1 381 1 UNAMBIG 382 1 . 1 1 382 1 UNAMBIG 383 1 . 0.8 0.8 383 1 UNAMBIG 384 1 . 1 1 384 1 UNAMBIG 385 1 . 0.6 0.3 385 1 UNAMBIG 386 1 . 0.8 0.8 386 1 UNAMBIG 387 1 . 0.8 0.8 387 1 UNAMBIG 388 1 . 0.8 0.8 388 1 UNAMBIG 389 1 . 1.4 2.6 389 1 UNAMBIG 390 1 . 1.7 2.3 390 1 UNAMBIG 391 1 . 1.4 1.4 391 1 UNAMBIG 392 1 . 0.7 0.7 392 1 UNAMBIG 393 1 . 1.1 1.1 393 1 UNAMBIG 394 1 . 1.5 1.5 394 1 UNAMBIG 395 1 . 1.1 1.1 395 1 UNAMBIG 396 1 . 1.3 1.3 396 1 UNAMBIG 397 1 . 1 1 397 1 UNAMBIG 398 1 . 0.7 0.7 398 1 UNAMBIG 399 1 . 0.7 0.7 399 1 UNAMBIG 400 1 . 1 1 400 2 UNAMBIG 401 None . 0.7 3.5 400 3 UNAMBIG 56 None . 0.7 3.5 401 2 UNAMBIG 402 None . 1.4 1.4 401 3 UNAMBIG 57 None . 1.4 1.4 402 2 UNAMBIG 403 None . 1.6 1.6 402 3 UNAMBIG 58 None . 1.6 1.6 403 2 UNAMBIG 404 None . 1.2 1.2 403 3 UNAMBIG 59 None . 1.2 1.2 404 1 UNAMBIG 405 1 . 1.3 1.3 405 1 UNAMBIG 407 1 . 2 2 406 1 UNAMBIG 408 1 . 0.5 3.7 407 1 UNAMBIG 410 1 . 1.5 1.5 408 1 UNAMBIG 411 1 . 1.8 1.8 409 1 UNAMBIG 412 1 . 1.5 1.5 410 1 UNAMBIG 413 1 . 1.2 2.9 411 1 UNAMBIG 414 1 . 2 2 412 1 UNAMBIG 415 1 . 1.6 2.4 413 1 UNAMBIG 416 1 . 3.4 2.6 414 1 UNAMBIG 417 1 . 1.5 2.5 415 1 UNAMBIG 418 1 . 0.6 3.6 416 1 UNAMBIG 419 1 . 0.9 3.2 417 1 UNAMBIG 420 1 . 0.8 3.4 418 1 UNAMBIG 421 1 . 1.9 2.1 419 1 UNAMBIG 423 1 . 1.2 1.2 420 1 UNAMBIG 424 1 . 1.5 1.5 421 1 UNAMBIG 426 1 . 0.7 3.5 422 1 UNAMBIG 427 1 . 1.1 3 423 1 UNAMBIG 428 1 . 1.6 2.4 424 1 UNAMBIG 429 1 . 0.9 0.9 425 1 UNAMBIG 430 1 . 1.7 1.7 426 1 UNAMBIG 431 1 . 1.1 1.1 427 2 UNAMBIG 432 None . 2 2 427 3 UNAMBIG 60 None . 2 2 428 1 UNAMBIG 433 1 . 0 4.5 429 1 UNAMBIG 434 1 . 2.9 3.1 430 2 UNAMBIG 435 None . 0.3 4 430 3 UNAMBIG 61 None . 0.3 4 431 1 UNAMBIG 436 1 . 1.7 1.7 432 1 UNAMBIG 437 1 . 0.8 0.8 433 1 UNAMBIG 438 1 . 2 2 434 1 UNAMBIG 439 1 . 1 1 435 1 UNAMBIG 440 1 . 1.6 2.4 436 1 UNAMBIG 441 1 . 1.1 1.1 437 1 UNAMBIG 442 1 . 1.5 1.5 438 1 UNAMBIG 443 1 . 2.8 3.2 439 2 UNAMBIG 446 None . 1.9 1.9 439 3 UNAMBIG 62 None . 1.9 1.9 440 1 UNAMBIG 447 1 . 0.6 0.6 441 1 UNAMBIG 448 1 . 1.9 1.9 442 1 UNAMBIG 449 1 . 1.7 1.7 443 1 UNAMBIG 450 1 . 1.8 1.8 444 1 UNAMBIG 451 1 . 1.1 1.1 445 1 UNAMBIG 452 1 . 0.6 0.6 446 1 UNAMBIG 453 1 . 1.2 1.2 447 1 UNAMBIG 454 1 . 1.2 1.2 448 1 UNAMBIG 455 1 . 1.7 1.7 449 1 UNAMBIG 456 1 . 1 3.1 450 1 UNAMBIG 457 1 . 1.7 1.7 451 1 UNAMBIG 458 1 . 0.6 3.6 452 1 UNAMBIG 459 1 . 3.6 2.4 453 1 UNAMBIG 460 1 . 1.5 1.5 454 1 UNAMBIG 461 1 . 1.5 2.6 455 2 UNAMBIG 462 None . 2 2 455 3 UNAMBIG 63 None . 2 2 456 2 UNAMBIG 464 None . 0.7 3.5 456 3 UNAMBIG 64 None . 0.7 3.5 457 1 UNAMBIG 465 1 . 1.5 2.5 458 1 UNAMBIG 466 1 . 1.1 1.1 459 1 UNAMBIG 467 1 . 2.8 3.2 460 1 UNAMBIG 468 1 . 0.6 3.6 461 1 UNAMBIG 470 1 . 1.9 2.1 462 1 UNAMBIG 471 1 . 2 2 463 1 UNAMBIG 472 1 . 1.4 1.4 464 1 UNAMBIG 473 1 . 1.8 1.8 465 1 UNAMBIG 474 1 . 2.8 3.2 466 1 UNAMBIG 475 1 . 0.8 0.8 467 1 UNAMBIG 476 1 . 1 1 468 1 UNAMBIG 477 1 . 1.8 2.2 469 1 UNAMBIG 479 1 . 1.8 1.8 470 1 UNAMBIG 481 1 . 2 2 471 1 UNAMBIG 482 1 . 1.8 2.2 472 1 UNAMBIG 483 1 . 1.5 1.5 473 1 UNAMBIG 484 1 . 1.2 2.9 474 1 UNAMBIG 485 1 . 1.4 2.6 475 1 UNAMBIG 486 1 . 1.6 1.6 476 1 UNAMBIG 487 1 . 0.1 4.3 477 1 UNAMBIG 488 1 . 2 2 478 1 UNAMBIG 489 1 . 1.9 2.1 479 1 UNAMBIG 490 1 . 1.5 2.5 480 1 UNAMBIG 491 1 . 1.8 1.8 481 1 UNAMBIG 492 1 . 1.6 1.6 482 1 UNAMBIG 494 1 . 1.4 1.4 483 1 UNAMBIG 495 1 . 1.2 1.2 484 2 UNAMBIG 496 None . 1.4 1.4 484 3 UNAMBIG 65 None . 1.4 1.4 485 1 UNAMBIG 497 1 . 1.9 2.1 486 2 UNAMBIG 498 None . 2 2 486 3 UNAMBIG 66 None . 2 2 487 1 UNAMBIG 499 1 . 2 2 488 1 UNAMBIG 500 1 . 1.6 2.4 489 1 UNAMBIG 501 1 . 1.6 1.6 490 1 UNAMBIG 502 1 . 1.8 2.2 491 2 UNAMBIG 503 None . 1.5 1.5 491 3 UNAMBIG 67 None . 1.5 1.5 492 2 UNAMBIG 504 None . 1.6 1.6 492 3 UNAMBIG 68 None . 1.6 1.6 493 1 UNAMBIG 505 1 . 1.9 1.9 494 1 UNAMBIG 506 1 . 0.9 0.9 495 1 UNAMBIG 507 1 . 1.6 2.4 496 1 UNAMBIG 508 1 . 0.9 0.9 497 1 UNAMBIG 509 1 . 1.3 2.8 498 1 UNAMBIG 510 1 . 0.9 0.9 499 1 UNAMBIG 511 1 . 1.5 2.5 500 1 UNAMBIG 512 1 . 1.9 2.1 501 1 UNAMBIG 513 1 . 1.7 2.3 502 1 UNAMBIG 514 1 . 1.2 1.2 503 1 UNAMBIG 515 1 . 1.7 2.3 504 1 UNAMBIG 516 1 . 1.6 1.6 505 1 UNAMBIG 517 1 . 1.5 2.5 506 1 UNAMBIG 518 1 . 1.7 1.7 507 1 UNAMBIG 519 1 . 1.6 2.4 508 1 UNAMBIG 521 1 . 1.1 3 509 1 UNAMBIG 522 1 . 0.8 0.8 510 1 UNAMBIG 524 1 . 0.4 3.9 511 1 UNAMBIG 525 1 . 1.5 2.5 512 1 UNAMBIG 526 1 . 1.4 1.4 513 1 UNAMBIG 527 1 . 1.2 2.8 514 1 UNAMBIG 528 1 . 1 3.1 515 1 UNAMBIG 529 1 . 2 2 516 1 UNAMBIG 530 1 . 1.9 2.1 517 1 UNAMBIG 531 1 . 1.5 2.5 518 1 UNAMBIG 532 1 . 1.7 2.4 519 1 UNAMBIG 533 1 . 2 2 520 1 UNAMBIG 534 1 . 1.2 2.9 521 1 UNAMBIG 535 1 . 1.5 2.5 522 1 UNAMBIG 536 1 . 1.2 1.2 523 1 UNAMBIG 537 1 . 1.9 1.9 524 1 UNAMBIG 538 1 . 1.5 2.6 525 1 UNAMBIG 539 1 . 0.8 0.8 526 2 UNAMBIG 540 None . 1.7 2.3 526 3 UNAMBIG 69 None . 1.7 2.3 527 1 UNAMBIG 541 1 . 2 2 528 1 UNAMBIG 542 1 . 1.1 1.1 529 1 UNAMBIG 543 1 . 0.8 0.8 530 1 UNAMBIG 544 1 . 1.2 1.2 531 1 UNAMBIG 545 1 . 0.7 0.7 532 1 UNAMBIG 546 1 . 0.6 0.6 533 1 UNAMBIG 548 1 . 1.9 2.1 534 1 UNAMBIG 550 1 . 1.5 1.5 535 1 UNAMBIG 551 1 . 1.1 1.1 536 1 UNAMBIG 552 1 . 0.9 3.2 537 1 UNAMBIG 553 1 . 0.7 0.7 538 1 UNAMBIG 554 1 . 2 2 539 1 UNAMBIG 555 1 . 1.5 1.5 540 1 UNAMBIG 556 1 . 0.9 0.9 541 1 UNAMBIG 557 1 . 2.8 3.2 542 2 UNAMBIG 558 None . 1.5 2.5 542 3 UNAMBIG 70 None . 1.5 2.5 543 1 UNAMBIG 559 1 . 1.4 2.7 544 2 UNAMBIG 560 None . 1.6 2.4 544 3 UNAMBIG 71 None . 1.6 2.4 545 2 UNAMBIG 561 None . 0.8 0.8 545 3 UNAMBIG 72 None . 0.8 0.8 546 1 UNAMBIG 562 1 . 2 2 547 2 UNAMBIG 563 None . 1.3 1.3 547 3 UNAMBIG 73 None . 1.3 1.3 548 1 UNAMBIG 564 1 . 3.8 2.2 549 1 UNAMBIG 565 1 . 3.4 2.6 550 1 UNAMBIG 566 1 . 1.2 1.2 551 1 UNAMBIG 567 1 . 1.7 1.7 552 1 UNAMBIG 568 1 . 2 2 553 1 UNAMBIG 569 1 . 1.3 1.3 554 1 UNAMBIG 570 1 . 1 1 555 1 UNAMBIG 571 1 . 1.3 1.3 556 1 UNAMBIG 572 1 . 1.7 2.3 557 1 UNAMBIG 573 1 . 1.6 2.4 558 2 UNAMBIG 574 None . 1.2 1.2 558 3 UNAMBIG 74 None . 1.2 1.2 559 1 UNAMBIG 575 1 . 1.6 2.4 560 1 UNAMBIG 576 1 . 1.2 1.2 561 1 UNAMBIG 577 1 . 1.7 2.3 562 2 UNAMBIG 578 None . 1.7 1.7 562 3 UNAMBIG 75 None . 1.7 1.7 563 1 UNAMBIG 579 1 . 1.5 2.5 564 1 UNAMBIG 580 1 . 1.2 2.9 565 1 UNAMBIG 581 1 . 1.3 1.3 566 1 UNAMBIG 582 1 . 1.2 1.2 567 1 UNAMBIG 583 1 . 1.6 1.6 568 1 UNAMBIG 584 1 . 2.6 3.4 569 1 UNAMBIG 585 1 . 1.8 2.2 570 1 UNAMBIG 586 1 . 2.5 3.5 571 1 UNAMBIG 587 1 . 1.7 1.7 572 1 UNAMBIG 588 1 . 1 1 573 2 UNAMBIG 589 None . 0.9 0.9 573 3 UNAMBIG 76 None . 0.9 0.9 574 1 UNAMBIG 590 1 . 1 3.1 575 1 UNAMBIG 591 1 . 0.9 0.9 576 1 UNAMBIG 592 1 . 1.3 1.3 577 1 UNAMBIG 593 1 . 1.4 1.4 578 1 UNAMBIG 594 1 . 1.2 2.9 579 1 UNAMBIG 595 1 . 1.6 2.5 580 1 UNAMBIG 597 1 . 1.4 1.4 581 1 UNAMBIG 598 1 . 0.9 3.2 582 1 UNAMBIG 599 1 . 1.5 2.6 583 1 UNAMBIG 600 1 . 1.3 1.3 584 1 UNAMBIG 601 1 . 1.5 1.5 585 1 UNAMBIG 602 1 . 0.7 0.7 586 1 UNAMBIG 603 1 . 0.7 0.7 587 1 UNAMBIG 604 1 . 1.6 1.6 588 1 UNAMBIG 605 1 . 1.7 2.3 589 1 UNAMBIG 606 1 . 1.2 2.9 590 1 UNAMBIG 607 1 . 0 5.4 591 2 UNAMBIG 608 None . 0.5 3.7 591 3 UNAMBIG 77 None . 0.5 3.7 592 1 UNAMBIG 609 1 . 0.7 3.5 593 2 UNAMBIG 610 None . 1.8 2.2 593 3 UNAMBIG 78 None . 1.8 2.2 594 2 UNAMBIG 611 None . 1.3 1.3 594 3 UNAMBIG 79 None . 1.3 1.3 595 1 UNAMBIG 612 1 . 1.7 1.7 596 1 UNAMBIG 613 1 . 2 2 597 1 UNAMBIG 616 1 . 0.9 0.9 598 1 UNAMBIG 618 1 . 1 1 599 1 UNAMBIG 619 1 . 0.9 0.9 600 1 UNAMBIG 620 1 . 0.7 0.7 601 1 UNAMBIG 622 1 . 0.9 0.9 602 1 UNAMBIG 624 1 . 1.8 1.8 603 1 UNAMBIG 626 1 . 1.2 2.9 604 1 UNAMBIG 627 1 . 1.3 2.8 605 1 UNAMBIG 628 1 . 1.4 2.7 606 1 UNAMBIG 629 1 . 1.5 2.5 607 1 UNAMBIG 632 1 . 3.2 2.8 608 1 UNAMBIG 633 1 . 1.6 1.6 609 1 UNAMBIG 634 1 . 1.7 2.4 610 1 UNAMBIG 635 1 . 1.8 2.2 611 1 UNAMBIG 636 1 . 3.2 2.8 612 1 UNAMBIG 637 1 . 1.6 1.6 613 1 UNAMBIG 638 1 . 1.7 2.3 614 1 UNAMBIG 639 1 . 0.8 0.8 615 1 UNAMBIG 640 1 . 0.1 4.4 616 1 UNAMBIG 641 1 . 1.1 3.1 617 1 UNAMBIG 642 1 . 1.9 1.9 618 1 UNAMBIG 643 1 . 1.3 2.8 619 1 UNAMBIG 644 1 . 1.7 1.7 620 1 UNAMBIG 647 1 . 0.8 3.4 621 2 UNAMBIG 649 None . 1.6 2.4 621 3 UNAMBIG 80 None . 1.6 2.4 622 2 UNAMBIG 652 None . 1.9 2.1 622 3 UNAMBIG 81 None . 1.9 2.1 623 1 UNAMBIG 653 1 . 1.6 1.6 624 2 UNAMBIG 654 None . 0.7 0.7 624 3 UNAMBIG 82 None . 0.7 0.7 625 1 UNAMBIG 655 1 . 0.9 3.2 626 1 UNAMBIG 657 1 . 0.9 0.9 627 1 UNAMBIG 658 1 . 2.6 3.4 628 1 UNAMBIG 660 1 . 1.8 2.2 629 1 UNAMBIG 661 1 . 1.5 1.5 630 1 UNAMBIG 662 1 . 1.6 1.6 631 1 UNAMBIG 663 1 . 1.7 2.3 632 2 UNAMBIG 664 None . 1.5 2.5 632 3 UNAMBIG 83 None . 1.5 2.5 633 1 UNAMBIG 665 1 . 1.8 1.8 634 1 UNAMBIG 666 1 . 1.1 3 635 1 UNAMBIG 668 1 . 1.1 1.1 636 1 UNAMBIG 669 1 . 3.1 2.9 637 1 UNAMBIG 670 1 . 2 2 638 2 UNAMBIG 671 None . 1.8 1.8 638 3 UNAMBIG 84 None . 1.8 1.8 639 1 UNAMBIG 672 1 . 1.9 1.9 640 1 UNAMBIG 673 1 . 2.8 3.2 641 2 UNAMBIG 675 None . 0.7 0.7 641 3 UNAMBIG 85 None . 0.7 0.7 641 4 UNAMBIG 86 None . 0.7 0.7 641 5 UNAMBIG 87 None . 0.7 0.7 642 1 UNAMBIG 677 1 . 1.5 2.6 643 1 UNAMBIG 678 1 . 0.4 0.4 644 1 UNAMBIG 679 1 . 0.7 0.7 645 1 UNAMBIG 682 1 . 1.3 1.3 646 1 UNAMBIG 684 1 . 0.2 4.3 647 2 UNAMBIG 685 None . 1.5 2.6 647 3 UNAMBIG 88 None . 1.5 2.6 648 1 UNAMBIG 686 1 . 1.6 2.4 649 1 UNAMBIG 687 1 . 0.6 0.6 650 1 UNAMBIG 689 1 . 0.2 4.1 651 1 UNAMBIG 691 1 . 0.9 3.2 652 1 UNAMBIG 692 1 . 0 5.7 653 2 UNAMBIG 693 None . 1.7 2.3 653 3 UNAMBIG 89 None . 1.7 2.3 653 4 UNAMBIG 90 None . 1.7 2.3 654 2 UNAMBIG 694 None . 1.7 1.7 654 3 UNAMBIG 91 None . 1.7 1.7 stop_ save_ ##################################### # Stereo assignments # ##################################### save_stereoassignments _Saveframe_category stereoassignments # This saveframe is MANDATORY when one or more save_frames have a value for # _Floating_chirality of partial (aromatics etc. do not need to be identified). # Notes: # * Distance constraints with a pseudoatom can exist though the group is # defined to be assigned here. # * The closely related atom nomenclature issues are dealt with in the # saveframe category conformer_atom_nom_map. Here the stereoassignments of the # distance constraints with respect to the IUPAC nomenclature is described. # A stereogroup is considered floating if the assignements differs over the # different models in the ensemble. # Only fields marked with a question mark need to be filled in. _Details ; Derived from an Aria sequence file ; loop_ _Stereo_assignment_ID # Runs from 1 to the number of groups defined # here. _Mol_system_component_ID _Residue_seq_code _Residue_label _Atom_pseudo_name # use IUPAC pseudo atom names if available _Atom_pseudo_type # Based on AQUA definitions _Assignment_code _Atom_one_atom_name _Atom_two_atom_name # example: ## 1 30 VAL QG 4 . swap MG1 MG2 . ## 2 43 LYS QB 1 . asis HB2 HB3 . ## 3 50 PHE QR 7 . float QD QE HZ ## 4 1 DADE Q2' 1 . asis H2' H2'' . # Enumeration for _Assignment_code: # asis Stereo group is assigned as is # swap Stereo group is assigned but needs to be swapped # (This can be done at the BMRB) # float Stereo group is left to float 1 . 1 GLY QA 1 ? HA2 HA3 2 . 2 SER QB 1 ? HB2 HB3 3 . 3 SER QB 1 ? HB2 HB3 4 . 5 ASN QB 1 ? HB2 HB3 5 . 5 ASN QD 1 ? HD21 HD22 6 . 6 ASP QB 1 ? HB2 HB3 7 . 7 TRP QB 1 ? HB2 HB3 8 . 8 GLN QB 1 ? HB2 HB3 9 . 8 GLN QE 1 ? HE21 HE22 10 . 8 GLN QG 1 ? HG2 HG3 11 . 9 CYS QB 1 ? HB2 HB3 12 . 10 LYS QB 1 ? HB2 HB3 13 . 10 LYS QE 1 ? HE2 HE3 14 . 10 LYS QD 1 ? HD2 HD3 15 . 10 LYS QG 1 ? HG2 HG3 16 . 12 CYS QB 1 ? HB2 HB3 17 . 13 SER QB 1 ? HB2 HB3 18 . 14 ASN QB 1 ? HB2 HB3 19 . 14 ASN QD 1 ? HD21 HD22 20 . 15 VAL QG 4 ? MG1 MG2 21 . 16 ASN QB 1 ? HB2 HB3 22 . 16 ASN QD 1 ? HD21 HD22 23 . 17 TRP QB 1 ? HB2 HB3 24 . 19 ARG QH2 1 ? HH21 HH22 25 . 19 ARG QH1 1 ? HH11 HH12 26 . 19 ARG QB 1 ? HB2 HB3 27 . 19 ARG QD 1 ? HD2 HD3 28 . 19 ARG QG 1 ? HG2 HG3 29 . 19 ARG QH 3 ? QH1 QH2 30 . 20 ARG QH2 1 ? HH21 HH22 31 . 20 ARG QH1 1 ? HH11 HH12 32 . 20 ARG QB 1 ? HB2 HB3 33 . 20 ARG QD 1 ? HD2 HD3 34 . 20 ARG QG 1 ? HG2 HG3 35 . 20 ARG QH 3 ? QH1 QH2 36 . 21 SER QB 1 ? HB2 HB3 37 . 22 GLU QB 1 ? HB2 HB3 38 . 22 GLU QG 1 ? HG2 HG3 39 . 23 CYS QB 1 ? HB2 HB3 40 . 24 ASN QB 1 ? HB2 HB3 41 . 24 ASN QD 1 ? HD21 HD22 42 . 25 MET QB 1 ? HB2 HB3 43 . 25 MET QG 1 ? HG2 HG3 44 . 26 CYS QB 1 ? HB2 HB3 45 . 27 ASN QB 1 ? HB2 HB3 46 . 27 ASN QD 1 ? HD21 HD22 47 . 29 PRO QB 1 ? HB2 HB3 48 . 29 PRO QD 1 ? HD2 HD3 49 . 29 PRO QG 1 ? HG2 HG3 50 . 30 LYS QB 1 ? HB2 HB3 51 . 30 LYS QE 1 ? HE2 HE3 52 . 30 LYS QD 1 ? HD2 HD3 53 . 30 LYS QG 1 ? HG2 HG3 54 . 31 TYR QB 1 ? HB2 HB3 55 . 31 TYR QE 5 ? HE1 HE2 56 . 31 TYR QD 5 ? HD1 HD2 57 . 31 TYR QR 6 ? QD QE 58 . 33 LYS QB 1 ? HB2 HB3 59 . 33 LYS QE 1 ? HE2 HE3 60 . 33 LYS QD 1 ? HD2 HD3 61 . 33 LYS QG 1 ? HG2 HG3 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_class citation _Citation_full ; M. Nilges and S.I. O'Donoghue. Ambiguous NOEs and automated NOE assignment. Prog.NMR spectr. "32:107-139," 1998 ; save_ save_reference_2 _Saveframe_category citation _Citation_class citation _Citation_full ; "Linge,J.P.," "O'Donoghue,S.I." and "Nilges,M." in Methods "Enzymol.," Nuclear Magnetic Resonance of Biological Macromolecules Part "B.:71-90," Academic "Press," 2001 ; save_ ! 66 J= 4.63
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