NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
473380 | 2jww | cing | 1-original | 1 | unknown | chemical shift |
Atom ID and chemical shift ID shift atom residue 1 0 N 1 2 0 H 1 3 0 CA 1 4 0 HA 1 5 0 CB 1 6 0 HB2 1 7 0 HB3 1 8 0 QB 1 9 0 HG 1 10 178.2 C 1 11 0 N 2 12 0 H 2 13 57.6 CA 2 14 4.426 HA 2 15 31.9 CB 2 16 2.13 HB2 2 17 2.21 HB3 2 18 0 QB 2 19 32.4 CG 2 20 2.62 HG2 2 21 2.51 HG3 2 22 0 QG 2 23 0 CE 2 24 0 HE1 2 25 0 HE2 2 26 0 HE3 2 27 0 QE 2 28 178.2 C 2 29 106.6 N 3 30 7.791 H 3 31 62.927 CA 3 32 4.908 HA 3 33 67.923 CB 3 34 4.59 HB 3 35 22.4 CG2 3 36 1.293 HG21 3 37 1.293 HG22 3 38 1.293 HG23 3 39 0 QG2 3 40 175.3 C 3 41 119 N 4 42 7.618 H 4 43 55.85 CA 4 44 4.648 HA 4 45 41.2 CB 4 46 2.77 HB2 4 47 2.77 HB3 4 48 0 QB 4 49 0 CG 4 50 0 HD2 4 51 176.3 C 4 52 119.2 N 5 53 7.46 H 5 54 56.3 CA 5 55 4.367 HA 5 56 45.37 CB 5 57 1.837 HB2 5 58 1.273 HB3 5 59 0 QB 5 60 27.34 CG 5 61 1.57 HG 5 62 0 QD1 5 63 0 QD2 5 64 26.5 CD1 5 65 0.86 HD11 5 66 0.86 HD12 5 67 0.86 HD13 5 68 23.6 CD2 5 69 0.835 HD21 5 70 0.835 HD22 5 71 0.835 HD23 5 72 0 QQD 5 73 175.4 C 5 74 118.33 N 6 75 7.93 H 6 76 52.3 CA 6 77 4.721 HA 6 78 45.1 CB 6 79 1.616 HB2 6 80 1.616 HB3 6 81 0 QB 6 82 27 CG 6 83 1.59 HG 6 84 0 QD1 6 85 0 QD2 6 86 27.18 CD1 6 87 1.21 HD11 6 88 1.21 HD12 6 89 1.21 HD13 6 90 22.5 CD2 6 91 0.921 HD21 6 92 0.921 HD22 6 93 0.921 HD23 6 94 0 QQD 6 95 175.1 C 6 96 113.7 N 7 97 8.446 H 7 98 57.3 CA 7 99 4.554 HA 7 100 63.7 CB 7 101 4.119 HB2 7 102 3.941 HB3 7 103 0 QB 7 104 0 HG 7 105 176.7 C 7 106 130.285 N 8 107 9.268 H 8 108 55.571 CA 8 109 4.017 HA 8 110 18.5 CB 8 111 1.554 HB1 8 112 1.554 HB2 8 113 1.554 HB3 8 114 0 QB 8 115 180.2 C 8 116 117.7 N 9 117 8.443 H 9 118 59.2 CA 9 119 4.064 HA 9 120 29.37 CB 9 121 1.977 HB2 9 122 1.977 HB3 9 123 0 QB 9 124 36.23 CG 9 125 2.314 HG2 9 126 2.314 HG3 9 127 0 QG 9 128 0 CD 9 129 0 HE2 9 130 178.8 C 9 131 121.3 N 10 132 7.341 H 10 133 57.1 CA 10 134 4.459 HA 10 135 39.5 CB 10 136 2.886 HB2 10 137 2.886 HB3 10 138 0 QB 10 139 0 CG 10 140 0 HD2 10 141 178.7 C 10 142 119.9 N 11 143 8.313 H 11 144 66.621 CA 11 145 3.603 HA 11 146 38.817 CB 11 147 1.947 HB 11 148 18.5 CG2 11 149 1.01 HG21 11 150 1.01 HG22 11 151 1.01 HG23 11 152 0 QG2 11 153 30.1 CG1 11 154 0.87 HG12 11 155 0.87 HG13 11 156 0 QG1 11 157 14.2 CD1 11 158 0.97 HD11 11 159 0.97 HD12 11 160 0.97 HD13 11 161 0 QD1 11 162 176.6 C 11 163 118.4 N 12 164 7.94 H 12 165 59.9 CA 12 166 3.961 HA 12 167 32.5 CB 12 168 1.91 HB2 12 169 1.91 HB3 12 170 0 QB 12 171 25.1 CG 12 172 1.4 HG2 12 173 1.54 HG3 12 174 0 QG 12 175 29.6 CD 12 176 1.68 HD2 12 177 1.68 HD3 12 178 0 QD 12 179 42.1 CE 12 180 2.94 HE2 12 181 2.94 HE3 12 182 0 QE 12 183 0 NZ 12 184 0 HZ1 12 185 0 HZ2 12 186 0 HZ3 12 187 0 QZ 12 188 180.2 C 12 189 119.4 N 13 190 7.767 H 13 191 59.4 CA 13 192 3.95 HA 13 193 32.7 CB 13 194 1.91 HB2 13 195 1.91 HB3 13 196 0 QB 13 197 24.8 CG 13 198 1.39 HG2 13 199 1.55 HG3 13 200 0 QG 13 201 29.3 CD 13 202 1.68 HD2 13 203 1.68 HD3 13 204 0 QD 13 205 42.4 CE 13 206 2.93 HE2 13 207 2.93 HE3 13 208 0 QE 13 209 0 NZ 13 210 0 HZ1 13 211 0 HZ2 13 212 0 HZ3 13 213 0 QZ 13 214 178.6 C 13 215 122.1 N 14 216 8.35 H 14 217 54.9 CA 14 218 4.237 HA 14 219 19.9 CB 14 220 1.282 HB1 14 221 1.282 HB2 14 222 1.282 HB3 14 223 0 QB 14 224 178.8 C 14 225 114.7 N 15 226 8.714 H 15 227 64 CA 15 228 3.958 HA 15 229 36.9 CB 15 230 2.153 HB 15 231 17.5 CG2 15 232 0.98 HG21 15 233 0.98 HG22 15 234 0.98 HG23 15 235 0 QG2 15 236 28.7 CG1 15 237 1.779 HG12 15 238 1.654 HG13 15 239 0 QG1 15 240 13.1 CD1 15 241 0.97 HD11 15 242 0.97 HD12 15 243 0.97 HD13 15 244 0 QD1 15 245 180.4 C 15 246 106.9 N 16 247 7.943 H 16 248 46.34 CA 16 249 3.92 HA2 16 250 3.818 HA3 16 251 0 QA 16 252 174.7 C 16 253 121.2 N 17 254 7.262 H 17 255 53 CA 17 256 4.081 HA 17 257 18.1 CB 17 258 0.861 HB1 17 259 0.861 HB2 17 260 0.861 HB3 17 261 0 QB 17 262 178.1 C 17 263 115.5 N 18 264 7.362 H 18 265 56.3 CA 18 266 5.298 HA 18 267 39.2 CB 18 268 3.595 HB2 18 269 2.598 HB3 18 270 0 QB 18 271 0 CG 18 272 0 CD1 18 273 7.62 HD1 18 274 0 CD2 18 275 7.62 HD2 18 276 0 QD 18 277 0 CE1 18 278 7.35 HE1 18 279 0 CE2 18 280 7.35 HE2 18 281 0 QE 18 282 0 QR 18 283 0 CZ 18 284 0 HZ 18 285 176.4 C 18 286 114.7 N 19 287 7.504 H 19 288 65.12 CA 19 289 3.95 HA 19 290 68.8 CB 19 291 4.22 HB 19 292 21.9 CG2 19 293 1.335 HG21 19 294 1.335 HG22 19 295 1.335 HG23 19 296 0 QG2 19 297 175.4 C 19 298 123 N 20 299 8.226 H 20 300 51.9 CA 20 301 4.284 HA 20 302 18.8 CB 20 303 1.37 HB1 20 304 1.37 HB2 20 305 1.37 HB3 20 306 0 QB 20 307 178.2 C 20 308 125.5 N 21 309 8.665 H 21 310 53.3 CA 21 311 4.054 HA 21 312 18.8 CB 21 313 1.365 HB1 21 314 1.365 HB2 21 315 1.365 HB3 21 316 0 QB 21 317 177.9 C 21 318 116.9 N 22 319 8.704 H 22 320 56.7 CA 22 321 4.366 HA 22 322 39.3 CB 22 323 2.66 HB2 22 324 2.66 HB3 22 325 0 QB 22 326 0 CG 22 327 0 HD2 22 328 175.5 C 22 329 111.4 N 23 330 7.598 H 23 331 58.9 CA 23 332 4.389 HA 23 333 65.6 CB 23 334 4.25 HB2 23 335 3.673 HB3 23 336 0 QB 23 337 0 HG 23 338 176.3 C 23 339 124.1 N 24 340 9.603 H 24 341 61.6 CA 24 342 3.56 HA 24 343 39 CB 24 344 2.92 HB2 24 345 2.92 HB3 24 346 0 QB 24 347 0 CG 24 348 0 CD1 24 349 7.58 HD1 24 350 0 CD2 24 351 7.58 HD2 24 352 0 QD 24 353 0 CE1 24 354 7.35 HE1 24 355 0 CE2 24 356 7.35 HE2 24 357 0 QE 24 358 0 QR 24 359 0 CZ 24 360 0 HZ 24 361 173.7 C 24 362 0 N 25 363 0 H 25 364 51.9 CA 25 365 4.426 HA 25 366 42.82 CB 25 367 2.522 HB2 25 368 2.522 HB3 25 369 0 QB 25 370 0 CG 25 371 0 HD2 25 372 175.5 C 25 373 122.6 N 26 374 8.59 H 26 375 59.5 CA 26 376 3.095 HA 26 377 29.3 CB 26 378 2.684 HB2 26 379 2.491 HB3 26 380 0 QB 26 381 0 CG 26 382 0 CD2 26 383 0 HD2 26 384 0 ND1 26 385 0 HD1 26 386 0 CE1 26 387 0 HE1 26 388 0 NE2 26 389 0 HE2 26 390 174.5 C 26 391 120.9 N 27 392 6.876 H 27 393 59.1 CA 27 394 3.963 HA 27 395 31.3 CB 27 396 1.776 HB2 27 397 1.647 HB3 27 398 0 QB 27 399 25.5 CG 27 400 0.76 HG2 27 401 0.76 HG3 27 402 0 QG 27 403 29.3 CD 27 404 1.15 HD2 27 405 1.15 HD3 27 406 0 QD 27 407 42.27 CE 27 408 2.96 HE2 27 409 2.96 HE3 27 410 0 QE 27 411 0 NZ 27 412 0 HZ1 27 413 0 HZ2 27 414 0 HZ3 27 415 0 QZ 27 416 178.9 C 27 417 118.6 N 28 418 7.001 H 28 419 58.71 CA 28 420 4.002 HA 28 421 33.19 CB 28 422 1.829 HB2 28 423 1.829 HB3 28 424 0 QB 28 425 25.61 CG 28 426 1.543 HG2 28 427 1.405 HG3 28 428 0 QG 28 429 29.66 CD 28 430 1.72 HD2 28 431 1.72 HD3 28 432 0 QD 28 433 42.4 CE 28 434 2.94 HE2 28 435 2.94 HE3 28 436 0 QE 28 437 0 NZ 28 438 0 HZ1 28 439 0 HZ2 28 440 0 HZ3 28 441 0 QZ 28 442 178.6 C 28 443 119.1 N 29 444 8.27 H 29 445 62.94 CA 29 446 4.013 HA 29 447 39.5 CB 29 448 2.48 HB2 29 449 2.24 HB3 29 450 0 QB 29 451 0 CG 29 452 0 CD1 29 453 6.84 HD1 29 454 0 CD2 29 455 6.84 HD2 29 456 0 QD 29 457 0 CE1 29 458 6.58 HE1 29 459 0 CE2 29 460 6.58 HE2 29 461 0 QE 29 462 0 QR 29 463 0 CZ 29 464 0 HZ 29 465 176.3 C 29 466 116.28 N 30 467 8.694 H 30 468 58.6 CA 30 469 4.367 HA 30 470 36.8 CB 30 471 3.4 HB2 30 472 2.97 HB3 30 473 0 QB 30 474 0 CG 30 475 0 CD1 30 476 7.36 HD1 30 477 0 CD2 30 478 7.36 HD2 30 479 0 QD 30 480 0 CE1 30 481 7.14 HE1 30 482 0 CE2 30 483 7.14 HE2 30 484 0 QE 30 485 0 QR 30 486 0 CZ 30 487 0 HZ 30 488 178.7 C 30 489 118 N 31 490 7.765 H 31 491 59.2 CA 31 492 4.046 HA 31 493 28.2 CB 31 494 2.231 HB2 31 495 2.231 HB3 31 496 0 QB 31 497 33.2 CG 31 498 2.32 HG2 31 499 2.52 HG3 31 500 0 QG 31 501 0 CD 31 502 111.86 NE2 31 503 6.69 HE21 31 504 7.72 HE22 31 505 0 QE2 31 506 179.3 C 31 507 119.7 N 32 508 8.698 H 32 509 59.5 CA 32 510 3.931 HA 32 511 28.23 CB 32 512 1.99 HB2 32 513 1.88 HB3 32 514 0 QB 32 515 32.8 CG 32 516 2.4 HG2 32 517 2.91 HG3 32 518 0 QG 32 519 0 CE 32 520 0 HE1 32 521 0 HE2 32 522 0 HE3 32 523 0 QE 32 524 178.1 C 32 525 114.3 N 33 526 8.282 H 33 527 62.42 CA 33 528 3.766 HA 33 529 31.8 CB 33 530 1.384 HB 33 531 0 QG1 33 532 0 QG2 33 533 23.7 CG1 33 534 0.91 HG11 33 535 0.91 HG12 33 536 0.91 HG13 33 537 21.2 CG2 33 538 0.63 HG21 33 539 0.63 HG22 33 540 0.63 HG23 33 541 0 QQG 33 542 174.6 C 33 543 105 N 34 544 7.172 H 34 545 45.67 CA 34 546 4.33 HA2 34 547 3.916 HA3 34 548 0 QA 34 549 176.6 C 34 550 119.6 N 35 551 7.402 H 35 552 56.9 CA 35 553 4.004 HA 35 554 43.2 CB 35 555 1.54 HB2 35 556 1.54 HB3 35 557 0 QB 35 558 28.1 CG 35 559 1.75 HG 35 560 0 QD1 35 561 0 QD2 35 562 25.7 CD1 35 563 1.08 HD11 35 564 1.08 HD12 35 565 1.08 HD13 35 566 26.2 CD2 35 567 0.97 HD21 35 568 0.97 HD22 35 569 0.97 HD23 35 570 0 QQD 35 571 177.3 C 35 572 115.35 N 36 573 7.997 H 36 574 57.33 CA 36 575 3.93 HA 36 576 30.6 CB 36 577 1.921 HB2 36 578 1.744 HB3 36 579 0 QB 36 580 25 CG 36 581 1.376 HG2 36 582 1.376 HG3 36 583 0 QG 36 584 28.1 CD 36 585 1.62 HD2 36 586 1.74 HD3 36 587 0 QD 36 588 41.81 CE 36 589 2.95 HE2 36 590 3.05 HE3 36 591 0 QE 36 592 0 NZ 36 593 0 HZ1 36 594 0 HZ2 36 595 0 HZ3 36 596 0 QZ 36 597 176.7 C 36 598 114.6 N 37 599 7.033 H 37 600 55.6 CA 37 601 4.383 HA 37 602 32.6 CB 37 603 2.01 HB2 37 604 1.74 HB3 37 605 0 QB 37 606 25.16 CG 37 607 1.38 HG2 37 608 1.38 HG3 37 609 0 QG 37 610 29.47 CD 37 611 1.68 HD2 37 612 1.68 HD3 37 613 0 QD 37 614 42.52 CE 37 615 2.98 HE2 37 616 2.98 HE3 37 617 0 QE 37 618 0 NZ 37 619 0 HZ1 37 620 0 HZ2 37 621 0 HZ3 37 622 0 QZ 37 623 176.6 C 37 624 117.3 N 38 625 6.908 H 38 626 53.1 CA 38 627 4.612 HA 38 628 32.73 CB 38 629 2.039 HB2 38 630 2.039 HB3 38 631 0 QB 38 632 24.5 CG 38 633 1.3 HG2 38 634 1.3 HG3 38 635 0 QG 38 636 27.34 CD 38 637 1.772 HD2 38 638 1.772 HD3 38 639 0 QD 38 640 42.5 CE 38 641 2.87 HE2 38 642 3.12 HE3 38 643 0 QE 38 644 0 NZ 38 645 0 HZ1 38 646 0 HZ2 38 647 0 HZ3 38 648 0 QZ 38 649 176.3 C 38 650 118 N 39 651 9.32 H 39 652 57.3 CA 39 653 4.37 HA 39 654 64.9 CB 39 655 4.09 HB2 39 656 4.32 HB3 39 657 0 QB 39 658 0 HG 39 659 174.3 C 39 660 123.6 N 40 661 8.832 H 40 662 55.53 CA 40 663 4.044 HA 40 664 18.1 CB 40 665 1.443 HB1 40 666 1.443 HB2 40 667 1.443 HB3 40 668 0 QB 40 669 180.7 C 40 670 116.3 N 41 671 8.301 H 41 672 57.4 CA 41 673 4.34 HA 41 674 40.6 CB 41 675 2.563 HB2 41 676 2.563 HB3 41 677 0 QB 41 678 0 CG 41 679 0 HD2 41 680 175 C 41 681 122.2 N 42 682 7.774 H 42 683 57.42 CA 42 684 4.56 HA 42 685 40.71 CB 42 686 2.96 HB2 42 687 2.96 HB3 42 688 0 QB 42 689 0 CG 42 690 0 HD2 42 691 178.6 C 42 692 122.1 N 43 693 8.35 H 43 694 67.9 CA 43 695 3.45 HA 43 696 31.3 CB 43 697 2.245 HB 43 698 0 QG1 43 699 0 QG2 43 700 22.3 CG1 43 701 0.97 HG11 43 702 0.97 HG12 43 703 0.97 HG13 43 704 23.9 CG2 43 705 0.976 HG21 43 706 0.976 HG22 43 707 0.976 HG23 43 708 0 QQG 43 709 178.6 C 43 710 118.1 N 44 711 7.64 H 44 712 60.1 CA 44 713 3.87 HA 44 714 31.9 CB 44 715 1.99 HB2 44 716 1.81 HB3 44 717 0 QB 44 718 26.2 CG 44 719 1.15 HG2 44 720 1.15 HG3 44 721 0 QG 44 722 29.9 CD 44 723 1.68 HD2 44 724 1.68 HD3 44 725 0 QD 44 726 42.57 CE 44 727 2.84 HE2 44 728 2.84 HE3 44 729 0 QE 44 730 0 NZ 44 731 0 HZ1 44 732 0 HZ2 44 733 0 HZ3 44 734 0 QZ 44 735 178.4 C 44 736 118.8 N 45 737 7.566 H 45 738 60.6 CA 45 739 4.03 HA 45 740 33 CB 45 741 2.203 HB2 45 742 1.86 HB3 45 743 0 QB 45 744 26.6 CG 45 745 1.42 HG2 45 746 1.42 HG3 45 747 0 QG 45 748 30.18 CD 45 749 1.73 HD2 45 750 1.73 HD3 45 751 0 QD 45 752 42.9 CE 45 753 2.91 HE2 45 754 2.96 HE3 45 755 0 QE 45 756 0 NZ 45 757 0 HZ1 45 758 0 HZ2 45 759 0 HZ3 45 760 0 QZ 45 761 179.8 C 45 762 120.9 N 46 763 7.864 H 46 764 66.8 CA 46 765 3.367 HA 46 766 31.2 CB 46 767 2.59 HB 46 768 0 QG1 46 769 0 QG2 46 770 21 CG1 46 771 0.96 HG11 46 772 0.96 HG12 46 773 0.96 HG13 46 774 23.1 CG2 46 775 1.16 HG21 46 776 1.16 HG22 46 777 1.16 HG23 46 778 0 QQG 46 779 177.1 C 46 780 119.6 N 47 781 8.004 H 47 782 62 CA 47 783 2.925 HA 47 784 38 CB 47 785 3.13 HB2 47 786 2.69 HB3 47 787 0 QB 47 788 0 CG 47 789 0 CD1 47 790 6.195 HD1 47 791 0 CD2 47 792 6.195 HD2 47 793 0 QD 47 794 0 CE1 47 795 6.85 HE1 47 796 0 CE2 47 797 6.85 HE2 47 798 0 QE 47 799 0 QR 47 800 0 CZ 47 801 0 HZ 47 802 175.8 C 47 803 113.45 N 48 804 7.862 H 48 805 58.8 CA 48 806 4.137 HA 48 807 28.7 CB 48 808 3.219 HB2 48 809 3.219 HB3 48 810 0 QB 48 811 0 CG 48 812 0 CD2 48 813 0 HD2 48 814 0 ND1 48 815 0 HD1 48 816 0 CE1 48 817 0 HE1 48 818 0 NE2 48 819 0 HE2 48 820 176.5 C 48 821 118.2 N 49 822 7.233 H 49 823 64.3 CA 49 824 3.508 HA 49 825 38 CB 49 826 1.753 HB 49 827 17.4 CG2 49 828 0.71 HG21 49 829 0.71 HG22 49 830 0.71 HG23 49 831 0 QG2 49 832 29.2 CG1 49 833 1.73 HG12 49 834 0.94 HG13 49 835 0 QG1 49 836 13.7 CD1 49 837 0.72 HD11 49 838 0.72 HD12 49 839 0.72 HD13 49 840 0 QD1 49 841 177.5 C 49 842 118.7 N 50 843 7.049 H 50 844 55.7 CA 50 845 3.692 HA 50 846 41.3 CB 50 847 1.34 HB2 50 848 0.98 HB3 50 849 0 QB 50 850 25.7 CG 50 851 1.57 HG 50 852 0 QD1 50 853 0 QD2 50 854 25.7 CD1 50 855 0.59 HD11 50 856 0.59 HD12 50 857 0.59 HD13 50 858 21.9 CD2 50 859 0.51 HD21 50 860 0.51 HD22 50 861 0.51 HD23 50 862 0 QQD 50 863 176.7 C 50 864 117.9 N 51 865 7.043 H 51 866 52 CA 51 867 4.13 HA 51 868 38.6 CB 51 869 2.421 HB2 51 870 1.42 HB3 51 871 0 QB 51 872 0 CG 51 873 0 HD2 51 874 176.7 C 51 875 125.8 N 52 876 7.39 H 52 877 59.5 CA 52 878 3.758 HA 52 879 32.3 CB 52 880 1.79 HB2 52 881 1.79 HB3 52 882 0 QB 52 883 24.6 CG 52 884 1.37 HG2 52 885 1.5 HG3 52 886 0 QG 52 887 29.31 CD 52 888 1.68 HD2 52 889 1.68 HD3 52 890 0 QD 52 891 42.14 CE 52 892 2.947 HE2 52 893 2.947 HE3 52 894 0 QE 52 895 0 NZ 52 896 0 HZ1 52 897 0 HZ2 52 898 0 HZ3 52 899 0 QZ 52 900 178.1 C 52 901 115.7 N 53 902 8.536 H 53 903 52.7 CA 53 904 4.5 HA 53 905 38.8 CB 53 906 2.99 HB2 53 907 2.62 HB3 53 908 0 QB 53 909 0 CG 53 910 0 HD2 53 911 175.8 C 53 912 116.9 N 54 913 7.749 H 54 914 56.2 CA 54 915 3.924 HA 54 916 28.4 CB 54 917 2.01 HB2 54 918 1.83 HB3 54 919 0 QB 54 920 24.4 CG 54 921 1.27 HG2 54 922 1.33 HG3 54 923 0 QG 54 924 28.2 CD 54 925 1.5 HD2 54 926 1.5 HD3 54 927 0 QD 54 928 42.95 CE 54 929 2.84 HE2 54 930 2.84 HE3 54 931 0 QE 54 932 0 NZ 54 933 0 HZ1 54 934 0 HZ2 54 935 0 HZ3 54 936 0 QZ 54 937 176.7 C 54 938 117.7 N 55 939 9.03 H 55 940 59.1 CA 55 941 4.333 HA 55 942 64.4 CB 55 943 4.07 HB2 55 944 3.806 HB3 55 945 0 QB 55 946 0 HG 55 947 176.4 C 55 948 115.9 N 56 949 10.84 H 56 950 44.6 CA 56 951 4.127 HA2 56 952 3.394 HA3 56 953 0 QA 56 954 172 C 56 955 115.7 N 57 956 7.914 H 57 957 56.2 CA 57 958 5.26 HA 57 959 43.77 CB 57 960 2.643 HB2 57 961 2.643 HB3 57 962 0 QB 57 963 0 CG 57 964 0 CD1 57 965 6.95 HD1 57 966 0 CD2 57 967 6.95 HD2 57 968 0 QD 57 969 0 CE1 57 970 7.4 HE1 57 971 0 CE2 57 972 7.4 HE2 57 973 0 QE 57 974 0 QR 57 975 0 CZ 57 976 0 HZ 57 977 173.6 C 57 978 121.2 N 58 979 9.296 H 58 980 61.1 CA 58 981 4.32 HA 58 982 38.8 CB 58 983 1.71 HB 58 984 18.1 CG2 58 985 0.79 HG21 58 986 0.79 HG22 58 987 0.79 HG23 58 988 0 QG2 58 989 26.5 CG1 58 990 1.25 HG12 58 991 1.25 HG13 58 992 0 QG1 58 993 13.9 CD1 58 994 0.307 HD11 58 995 0.307 HD12 58 996 0.305 HD13 58 997 0 QD1 58 998 176.3 C 58 999 126.7 N 59 1000 8.694 H 59 1001 55.6 CA 59 1002 4.48 HA 59 1003 30.5 CB 59 1004 2.374 HB2 59 1005 1.957 HB3 59 1006 0 QB 59 1007 36.84 CG 59 1008 2.297 HG2 59 1009 2.297 HG3 59 1010 0 QG 59 1011 0 CD 59 1012 0 HE2 59 1013 177.1 C 59 1014 122.1 N 60 1015 9.154 H 60 1016 61.3 CA 60 1017 3.651 HA 60 1018 29.6 CB 60 1019 2.027 HB2 60 1020 2.122 HB3 60 1021 0 QB 60 1022 36.3 CG 60 1023 2.12 HG2 60 1024 2.21 HG3 60 1025 0 QG 60 1026 0 CD 60 1027 0 HE2 60 1028 177.9 C 60 1029 115.3 N 61 1030 8.717 H 61 1031 56.46 CA 61 1032 4.36 HA 61 1033 39.72 CB 61 1034 2.66 HB2 61 1035 2.66 HB3 61 1036 0 QB 61 1037 0 CG 61 1038 0 HD2 61 1039 178 C 61 1040 119.3 N 62 1041 7.45 H 62 1042 57.25 CA 62 1043 4.2 HA 62 1044 32.9 CB 62 1045 1.92 HB2 62 1046 1.92 HB3 62 1047 0 QB 62 1048 0 CG 62 1049 0 HG2 62 1050 0 HG3 62 1051 0 QG 62 1052 0 CD 62 1053 0 HE2 62 1054 178.6 C 62 1055 123.3 N 63 1056 8.21 H 63 1057 57 CA 63 1058 3.9 HA 63 1059 42 CB 63 1060 1.78 HB2 63 1061 1.505 HB3 63 1062 0 QB 63 1063 32.8 CG 63 1064 0 HG 63 1065 0 QD1 63 1066 0 QD2 63 1067 23.9 CD1 63 1068 0.89 HD11 63 1069 0.89 HD12 63 1070 0.89 HD13 63 1071 26.1 CD2 63 1072 0.887 HD21 63 1073 0.887 HD22 63 1074 0.887 HD23 63 1075 0 QQD 63 1076 178.2 C 63 1077 103.43 N 64 1078 8.097 H 64 1079 46.8 CA 64 1080 3.96 HA2 64 1081 3.89 HA3 64 1082 0 QA 64 1083 175.9 C 64 1084 114.1 N 65 1085 7.34 H 65 1086 57.6 CA 65 1087 4.87 HA 65 1088 63.7 CB 65 1089 4.09 HB2 65 1090 3.86 HB3 65 1091 0 QB 65 1092 0 HG 65 1093 176.6 C 65 1094 122.4 N 66 1095 7.677 H 66 1096 65.1 CA 66 1097 4.008 HA 66 1098 37.8 CB 66 1099 2.2 HB 66 1100 16.2 CG2 66 1101 0.727 HG21 66 1102 0.727 HG22 66 1103 0.727 HG23 66 1104 0 QG2 66 1105 29.1 CG1 66 1106 1.781 HG12 66 1107 1.255 HG13 66 1108 0 QG1 66 1109 13.7 CD1 66 1110 0.98 HD11 66 1111 0.98 HD12 66 1112 0.98 HD13 66 1113 0 QD1 66 1114 176.4 C 66 1115 118.9 N 67 1116 8.712 H 67 1117 58.3 CA 67 1118 4.019 HA 67 1119 40.7 CB 67 1120 1.871 HB2 67 1121 1.114 HB3 67 1122 0 QB 67 1123 26.2 CG 67 1124 1.15 HG 67 1125 0 QD1 67 1126 0 QD2 67 1127 24.3 CD1 67 1128 0.489 HD11 67 1129 0.489 HD12 67 1130 0.489 HD13 67 1131 21.8 CD2 67 1132 -0.094 HD21 67 1133 -0.094 HD22 67 1134 -0.094 HD23 67 1135 0 QQD 67 1136 180.4 C 67 1137 117.3 N 68 1138 7.43 H 68 1139 57.4 CA 68 1140 4.703 HA 68 1141 32.89 CB 68 1142 1.82 HB2 68 1143 1.9 HB3 68 1144 0 QB 68 1145 27.12 CG 68 1146 1.38 HG2 68 1147 1.28 HG3 68 1148 0 QG 68 1149 30.29 CD 68 1150 1.67 HD2 68 1151 1.67 HD3 68 1152 0 QD 68 1153 43.3 CE 68 1154 3.06 HE2 68 1155 3 HE3 68 1156 0 QE 68 1157 0 NZ 68 1158 0 HZ1 68 1159 0 HZ2 68 1160 0 HZ3 68 1161 0 QZ 68 1162 178.7 C 68 1163 105.5 N 69 1164 7.711 H 69 1165 45.8 CA 69 1166 3.75 HA2 69 1167 3.291 HA3 69 1168 0 QA 69 1169 173.7 C 69 1170 117.06 N 70 1171 7.617 H 70 1172 60.2 CA 70 1173 4.326 HA 70 1174 39.2 CB 70 1175 3.448 HB2 70 1176 3.063 HB3 70 1177 0 QB 70 1178 0 CG 70 1179 0 CD1 70 1180 6.72 HD1 70 1181 0 CD2 70 1182 6.72 HD2 70 1183 0 QD 70 1184 6.39 CE1 70 1185 0 HE1 70 1186 6.39 CE2 70 1187 0 HE2 70 1188 0 QE 70 1189 0 QR 70 1190 0 CZ 70 1191 0 HZ 70 1192 175.5 C 70 1193 112.2 N 71 1194 8.03 H 71 1195 57.8 CA 71 1196 4.576 HA 71 1197 64.7 CB 71 1198 3.62 HB2 71 1199 3.62 HB3 71 1200 0 QB 71 1201 0 HG 71 1202 175.5 C 71 1203 123.9 N 72 1204 8.993 H 72 1205 61.9 CA 72 1206 4.323 HA 72 1207 63.05 CB 72 1208 3.982 HB2 72 1209 3.982 HB3 72 1210 0 QB 72 1211 0 HG 72 1212 173.7 C 72 1213 118.5 N 73 1214 8.084 H 73 1215 53.4 CA 73 1216 4.593 HA 73 1217 40.5 CB 73 1218 2.66 HB2 73 1219 2.66 HB3 73 1220 0 QB 73 1221 0 CG 73 1222 0 HD2 73 1223 175.9 C 73 1224 123.1 N 74 1225 7.76 H 74 1226 51.9 CA 74 1227 4.21 HA 74 1228 22.2 CB 74 1229 1.37 HB1 74 1230 1.37 HB2 74 1231 1.37 HB3 74 1232 0 QB 74 1233 176.1 C 74 1234 116.8 N 75 1235 8.159 H 75 1236 54.7 CA 75 1237 4.325 HA 75 1238 30.9 CB 75 1239 1.95 HB2 75 1240 1.79 HB3 75 1241 0 QB 75 1242 26.5 CG 75 1243 1.14 HG2 75 1244 1.44 HG3 75 1245 0 QG 75 1246 43.7 CD 75 1247 3.14 HD2 75 1248 3.05 HD3 75 1249 0 QD 75 1250 119.4 NE 75 1251 6.974 HE 75 1252 0 CZ 75 1253 0 NH1 75 1254 0 NH2 75 1255 0 HH21 75 1256 0 HH22 75 1257 0 QHZ 75 1258 175.6 C 75 1259 117.06 N 76 1260 8.078 H 76 1261 54.3 CA 76 1262 4.72 HA 76 1263 41.3 CB 76 1264 2.55 HB2 76 1265 2.31 HB3 76 1266 0 QB 76 1267 0 CG 76 1268 0 HD2 76 1269 178.3 C 76 1270 121.1 N 77 1271 8.774 H 77 1272 54.2 CA 77 1273 4.306 HA 77 1274 41.9 CB 77 1275 1.846 HB2 77 1276 1.508 HB3 77 1277 0 QB 77 1278 26.8 CG 77 1279 1.51 HG 77 1280 0 QD1 77 1281 0 QD2 77 1282 25.6 CD1 77 1283 0.321 HD11 77 1284 0.321 HD12 77 1285 0.321 HD13 77 1286 21.2 CD2 77 1287 -0.016 HD21 77 1288 -0.016 HD22 77 1289 -0.016 HD23 77 1290 0 QQD 77 1291 178.2 C 77 1292 119.4 N 78 1293 10.219 H 78 1294 56.9 CA 78 1295 4.547 HA 78 1296 66 CB 78 1297 4.52 HB2 78 1298 4.15 HB3 78 1299 0 QB 78 1300 0 HG 78 1301 175.9 C 78 1302 125.8 N 79 1303 9.111 H 79 1304 55.6 CA 79 1305 4.193 HA 79 1306 17.6 CB 79 1307 1.476 HB1 79 1308 1.476 HB2 79 1309 1.476 HB3 79 1310 0 QB 79 1311 180.2 C 79 1312 118.7 N 80 1313 8.39 H 80 1314 59.5 CA 80 1315 4.04 HA 80 1316 32.6 CB 80 1317 1.88 HB2 80 1318 1.75 HB3 80 1319 0 QB 80 1320 24.5 CG 80 1321 1.36 HG2 80 1322 1.36 HG3 80 1323 0 QG 80 1324 29.7 CD 80 1325 1.67 HD2 80 1326 1.67 HD3 80 1327 0 QD 80 1328 42.6 CE 80 1329 2.95 HE2 80 1330 2.95 HE3 80 1331 0 QE 80 1332 0 NZ 80 1333 0 HZ1 80 1334 0 HZ2 80 1335 0 HZ3 80 1336 0 QZ 80 1337 179.8 C 80 1338 120.2 N 81 1339 8.032 H 81 1340 59.1 CA 81 1341 4.055 HA 81 1342 31.9 CB 81 1343 2.55 HB2 81 1344 1.93 HB3 81 1345 0 QB 81 1346 38.1 CG 81 1347 2.46 HG2 81 1348 2.7 HG3 81 1349 0 QG 81 1350 0 CD 81 1351 0 HE2 81 1352 180.1 C 81 1353 117.5 N 82 1354 8.86 H 82 1355 67.4 CA 82 1356 4.24 HA 82 1357 67.4 CB 82 1358 3.57 HB 82 1359 22.5 CG2 82 1360 1.119 HG21 82 1361 1.119 HG22 82 1362 1.119 HG23 82 1363 0 QG2 82 1364 175.9 C 82 1365 122.3 N 83 1366 8.3 H 83 1367 59.7 CA 83 1368 3.948 HA 83 1369 32.3 CB 83 1370 1.93 HB2 83 1371 1.93 HB3 83 1372 0 QB 83 1373 25.4 CG 83 1374 1.54 HG2 83 1375 1.39 HG3 83 1376 0 QG 83 1377 29.2 CD 83 1378 1.67 HD2 83 1379 1.67 HD3 83 1380 0 QD 83 1381 42.4 CE 83 1382 2.93 HE2 83 1383 2.93 HE3 83 1384 0 QE 83 1385 0 NZ 83 1386 0 HZ1 83 1387 0 HZ2 83 1388 0 HZ3 83 1389 0 QZ 83 1390 179.8 C 83 1391 117.2 N 84 1392 8 H 84 1393 68.8 CA 84 1394 4.322 HA 84 1395 66.8 CB 84 1396 3.937 HB 84 1397 21.8 CG2 84 1398 1.33 HG21 84 1399 1.33 HG22 84 1400 1.33 HG23 84 1401 0 QG2 84 1402 176.2 C 84 1403 124.1 N 85 1404 7.746 H 85 1405 57.7 CA 85 1406 4.017 HA 85 1407 41.8 CB 85 1408 1.937 HB2 85 1409 1.558 HB3 85 1410 0 QB 85 1411 27 CG 85 1412 1.57 HG 85 1413 0 QD1 85 1414 0 QD2 85 1415 24.3 CD1 85 1416 0.79 HD11 85 1417 0.79 HD12 85 1418 0.79 HD13 85 1419 26.8 CD2 85 1420 0.83 HD21 85 1421 0.83 HD22 85 1422 0.83 HD23 85 1423 0 QQD 85 1424 177.8 C 85 1425 119.1 N 86 1426 8.695 H 86 1427 57.3 CA 86 1428 4.2 HA 86 1429 31.2 CB 86 1430 2.14 HB2 86 1431 1.9 HB3 86 1432 0 QB 86 1433 45.5 CG 86 1434 2.51 HG2 86 1435 2.59 HG3 86 1436 0 QG 86 1437 0 CE 86 1438 0 HE1 86 1439 0 HE2 86 1440 0 HE3 86 1441 0 QE 86 1442 177.7 C 86 1443 118.9 N 87 1444 7.991 H 87 1445 55 CA 87 1446 4.23 HA 87 1447 17 CB 87 1448 1.943 HB1 87 1449 1.943 HB2 87 1450 1.943 HB3 87 1451 0 QB 87 1452 179.8 C 87 1453 117.7 N 88 1454 7.37 H 88 1455 53.7 CA 88 1456 4.201 HA 88 1457 18.8 CB 88 1458 1.364 HB1 88 1459 1.364 HB2 88 1460 1.364 HB3 88 1461 0 QB 88 1462 179.1 C 88 1463 102.7 N 89 1464 8.149 H 89 1465 46.1 CA 89 1466 4.15 HA2 89 1467 3.27 HA3 89 1468 0 QA 89 1469 173.1 C 89 1470 120.2 N 90 1471 8.519 H 90 1472 53.5 CA 90 1473 4.763 HA 90 1474 39.8 CB 90 1475 2.881 HB2 90 1476 2.471 HB3 90 1477 0 QB 90 1478 0 CG 90 1479 0 HD2 90 1480 177 C 90 1481 127 N 91 1482 8.791 H 91 1483 57 CA 91 1484 4.206 HA 91 1485 33 CB 91 1486 1.92 HB2 91 1487 1.92 HB3 91 1488 0 QB 91 1489 24.9 CG 91 1490 1.54 HG2 91 1491 1.54 HG3 91 1492 0 QG 91 1493 28.8 CD 91 1494 1.67 HD2 91 1495 1.67 HD3 91 1496 0 QD 91 1497 42.7 CE 91 1498 2.99 HE2 91 1499 2.99 HE3 91 1500 0 QE 91 1501 0 NZ 91 1502 0 HZ1 91 1503 0 HZ2 91 1504 0 HZ3 91 1505 0 QZ 91 1506 178.5 C 91 1507 117.7 N 92 1508 8.665 H 92 1509 54.2 CA 92 1510 4.64 HA 92 1511 40.08 CB 92 1512 2.7 HB2 92 1513 2.7 HB3 92 1514 0 QB 92 1515 0 CG 92 1516 0 HD2 92 1517 177.5 C 92 1518 111 N 93 1519 8.286 H 93 1520 46.9 CA 93 1521 3.97 HA2 93 1522 3.83 HA3 93 1523 0 QA 93 1524 175.5 C 93 1525 120.8 N 94 1526 8.862 H 94 1527 53.1 CA 94 1528 4.528 HA 94 1529 40.2 CB 94 1530 2.81 HB2 94 1531 2.42 HB3 94 1532 0 QB 94 1533 0 CG 94 1534 0 HD2 94 1535 177.5 C 94 1536 112.6 N 95 1537 10.07 H 95 1538 46.3 CA 95 1539 3.919 HA2 95 1540 3.569 HA3 95 1541 0 QA 95 1542 173.1 C 95 1543 116.3 N 96 1544 7.617 H 96 1545 54.3 CA 96 1546 4.688 HA 96 1547 35.8 CB 96 1548 1.62 HB2 96 1549 1.47 HB3 96 1550 0 QB 96 1551 23.2 CG 96 1552 0.75 HG2 96 1553 0.95 HG3 96 1554 0 QG 96 1555 29.4 CD 96 1556 0.75 HD2 96 1557 0.95 HD3 96 1558 0 QD 96 1559 41.6 CE 96 1560 1.86 HE2 96 1561 2.16 HE3 96 1562 0 QE 96 1563 0 NZ 96 1564 0 HZ1 96 1565 0 HZ2 96 1566 0 HZ3 96 1567 0 QZ 96 1568 173.9 C 96 1569 118.8 N 97 1570 8.453 H 97 1571 60.1 CA 97 1572 4.682 HA 97 1573 40.2 CB 97 1574 1.964 HB 97 1575 17.5 CG2 97 1576 1.127 HG21 97 1577 1.127 HG22 97 1578 1.127 HG23 97 1579 0 QG2 97 1580 27.6 CG1 97 1581 1.684 HG12 97 1582 1.684 HG13 97 1583 0 QG1 97 1584 13.7 CD1 97 1585 0.863 HD11 97 1586 0.863 HD12 97 1587 0.863 HD13 97 1588 0 QD1 97 1589 176.4 C 97 1590 115.8 N 98 1591 9.502 H 98 1592 44.5 CA 98 1593 4.86 HA2 98 1594 3.96 HA3 98 1595 0 QA 98 1596 174.3 C 98 1597 120.3 N 99 1598 8.04 H 99 1599 65.4 CA 99 1600 2.204 HA 99 1601 31 CB 99 1602 1.352 HB 99 1603 0 QG1 99 1604 0 QG2 99 1605 19.5 CG1 99 1606 0.739 HG11 99 1607 0.739 HG12 99 1608 0.739 HG13 99 1609 22 CG2 99 1610 0.512 HG21 99 1611 0.512 HG22 99 1612 0.512 HG23 99 1613 0 QQG 99 1614 177.4 C 99 1615 122.5 N 100 1616 8.31 H 100 1617 59.2 CA 100 1618 4.109 HA 100 1619 28.2 CB 100 1620 1.99 HB2 100 1621 1.99 HB3 100 1622 0 QB 100 1623 36.2 CG 100 1624 2.27 HG2 100 1625 2.27 HG3 100 1626 0 QG 100 1627 0 CD 100 1628 0 HE2 100 1629 180 C 100 1630 121.5 N 101 1631 7.91 H 101 1632 59.3 CA 101 1633 4.041 HA 101 1634 30.1 CB 101 1635 2.55 HB2 101 1636 2.44 HB3 101 1637 0 QB 101 1638 38.8 CG 101 1639 2.43 HG2 101 1640 2.55 HG3 101 1641 0 QG 101 1642 0 CD 101 1643 0 HE2 101 1644 179.6 C 101 1645 122.136 N 102 1646 8.938 H 102 1647 62 CA 102 1648 3.95 HA 102 1649 40.26 CB 102 1650 3.035 HB2 102 1651 3.035 HB3 102 1652 0 QB 102 1653 0 CG 102 1654 0 CD1 102 1655 7.03 HD1 102 1656 0 CD2 102 1657 7.03 HD2 102 1658 0 QD 102 1659 0 CE1 102 1660 7.15 HE1 102 1661 0 CE2 102 1662 7.15 HE2 102 1663 0 QE 102 1664 0 QR 102 1665 0 CZ 102 1666 0 HZ 102 1667 175.9 C 102 1668 114.19 N 103 1669 8.216 H 103 1670 62.4 CA 103 1671 3.855 HA 103 1672 0 CB 103 1673 4.78 HB2 103 1674 4.78 HB3 103 1675 0 QB 103 1676 0 HG 103 1677 176 C 103 1678 120.3 N 104 1679 8.181 H 104 1680 66.7 CA 104 1681 3.887 HA 104 1682 68.6 CB 104 1683 4.185 HB 104 1684 21.9 CG2 104 1685 1.183 HG21 104 1686 1.183 HG22 104 1687 1.183 HG23 104 1688 0 QG2 104 1689 176.5 C 104 1690 122.6 N 105 1691 7.937 H 105 1692 57.5 CA 105 1693 4.07 HA 105 1694 42.5 CB 105 1695 1.72 HB2 105 1696 1.72 HB3 105 1697 0 QB 105 1698 26.6 CG 105 1699 1.534 HG 105 1700 0 QD1 105 1701 0 QD2 105 1702 24 CD1 105 1703 0.604 HD11 105 1704 0.604 HD12 105 1705 0.604 HD13 105 1706 24.8 CD2 105 1707 0.632 HD21 105 1708 0.632 HD22 105 1709 0.632 HD23 105 1710 0 QQD 105 1711 179.4 C 105 1712 117.4 N 106 1713 7.538 H 106 1714 66.2 CA 106 1715 3.05 HA 106 1716 31.5 CB 106 1717 1.663 HB 106 1718 0 QG1 106 1719 0 QG2 106 1720 21.9 CG1 106 1721 0.435 HG11 106 1722 0.435 HG12 106 1723 0.435 HG13 106 1724 21.9 CG2 106 1725 -0.35 HG21 106 1726 -0.35 HG22 106 1727 -0.35 HG23 106 1728 0 QQG 106 1729 177.8 C 106 1730 121.3 N 107 1731 7.92 H 107 1732 54.6 CA 107 1733 4.12 HA 107 1734 18.7 CB 107 1735 1.496 HB1 107 1736 1.496 HB2 107 1737 1.496 HB3 107 1738 0 QB 107 1739 179.6 C 107 1740 115.4 N 108 1741 7.967 H 108 1742 56.7 CA 108 1743 4.25 HA 108 1744 29.4 CB 108 1745 2.167 HB2 108 1746 2.056 HB3 108 1747 0 QB 108 1748 36.6 CG 108 1749 2.33 HG2 108 1750 2.54 HG3 108 1751 0 QG 108 1752 0 CD 108 1753 0 HE2 108 1754 176.7 C 108 1755 122.7 N 109 1756 7.607 H 109 1757 62.3 CA 109 1758 4.154 HA 109 1759 64.4 CB 109 1760 4.14 HB2 109 1761 4.22 HB3 109 1762 0 QB 109 1763 0 HG 109 1764 178.3 C 109
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