NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 501 A 4.0372 8.1233 122.4578 52.0539 20.7812 175.5917 *503 D 4.7784 8.5180 118.6481 54.4622 40.6320 176.0030 504 C 4.5001 8.7196 119.7371 59.4216 35.2405 173.5976 505 A 4.7862 7.3935 117.9256 50.6077 22.8227 175.1575 506 K 4.7183 7.7852 120.0217 54.5617 35.4648 176.2915 507 G 3.8668 7.6695 113.6226 45.9628 0.0000 171.6301 508 K 4.6118 8.1445 118.4822 55.7508 32.9654 176.7371 509 I 4.1629 8.0332 122.0274 60.6287 37.4203 175.7614 510 E 4.2901 9.1090 128.6797 59.0206 30.0731 176.4222 511 F 5.1230 7.3486 112.0748 56.2188 41.1628 172.6077 512 S 5.0975 8.8192 113.0106 56.9398 66.5669 173.1682 513 K 4.5983 8.4204 121.2089 55.3999 35.8462 173.7470 514 Y 5.0171 8.8125 128.6821 56.6265 39.9593 174.5489 515 N 4.9239 8.7167 124.3698 51.4525 40.5610 175.8170 516 E 3.9731 8.7081 121.2650 59.3174 29.7987 177.4016 517 D 4.5318 7.9125 115.4746 53.3186 39.5925 176.2841 518 N 4.0319 8.2095 116.2388 53.9942 36.6194 174.0867 519 T 4.6833 7.8299 109.2477 60.6461 71.6093 173.1979 520 F 5.3852 9.1776 124.5250 56.8150 42.3996 173.8802 521 T 5.4338 8.4961 122.3844 61.9686 71.5322 173.6555 522 V 4.7177 8.9524 117.8669 59.3492 36.4506 174.4473 523 K 4.6776 8.1073 124.9668 54.6354 34.3230 174.9564 524 V 4.4645 8.3307 127.5376 61.3342 34.5375 175.7340 525 S 3.5338 9.5489 124.4077 59.8185 60.0110 173.5456 526 G 3.9678 8.3065 106.1247 45.6956 0.0000 173.6716 527 R 4.5898 7.5314 118.7134 54.3094 33.4462 174.7608 528 E 4.9436 8.2775 121.5271 55.2276 31.8931 174.8067 529 Y 5.4298 8.9359 120.1195 56.1892 42.9844 174.0975 530 W 5.8414 8.6848 118.0901 55.5746 32.4266 173.6953 531 T 4.4229 9.0998 113.4998 60.6737 70.4082 173.4707 532 N 5.1160 8.6355 122.2250 52.5872 38.1489 175.0319 533 R 4.2284 8.0021 119.6090 55.7224 29.1893 177.2102 534 W 4.8329 8.9557 133.8157 60.6689 30.3210 177.9936 535 N 4.2307 8.4448 115.3062 56.2363 37.8387 177.2789 536 L 4.3094 7.9607 120.4141 57.5529 41.5276 178.9718 537 Q 3.1429 7.3891 117.0482 58.6983 28.5543 177.9394 538 P 4.0638 0.0000 0.0000 65.7544 31.4176 178.3248 539 L 3.8128 7.2580 119.1054 57.5424 41.4325 179.5389 540 L 4.2974 8.6812 119.3188 57.8932 41.5692 179.3252 541 Q 4.0943 8.3551 119.8081 59.2954 28.9559 178.4281 542 S 4.0694 8.5125 116.4535 61.4685 62.7823 176.4151 543 A 4.0678 8.0385 123.5001 55.2339 18.0069 179.5666 544 Q 3.9303 8.3790 118.1110 59.4534 29.0229 178.2452 545 L 4.0590 8.5237 119.3109 57.2655 41.7701 178.6526 546 T 4.4991 8.2227 106.8674 60.4632 69.4714 174.5550 547 G 3.8485 7.7148 109.5717 47.1154 0.0000 174.1190 548 M 4.4247 8.0672 118.4709 55.0519 33.4024 176.3423 549 T 4.4745 8.4127 117.2319 63.1702 70.0861 174.6238 550 V 4.6400 8.7356 119.8866 59.8309 35.4555 175.2835 551 T 4.4793 7.9522 118.5750 61.6904 71.8546 173.4331 552 I 3.7650 7.9050 128.5408 60.7761 38.1392 175.3100 553 I 4.8074 7.6044 128.2324 59.6922 39.2419 174.9355 554 S 4.4059 8.3552 120.2038 58.1928 65.5339 174.6861 555 N 4.5014 8.9462 118.8940 54.7058 38.7593 175.8142 556 T 4.5039 7.7849 108.0963 60.3076 69.9933 174.4386 557 C 4.9133 8.7505 123.0197 56.3749 36.5475 174.0459 558 S 4.4232 7.7902 115.9520 57.4607 63.5044 173.5300 559 S 3.7827 8.4057 117.3539 60.4065 62.2758 174.6417 560 G 4.0647 8.8723 115.5000 45.1317 0.0000 173.7523 561 S 4.6424 7.8864 116.1786 58.0982 64.3540 174.1176 562 G 3.0042 8.3417 109.4686 45.5381 0.0000 172.7135 563 F 4.9366 7.5010 114.0273 55.4935 40.9820 174.3892 564 A 4.4169 8.3132 120.5458 52.0128 20.4461 175.3493 565 E 4.9194 8.2733 119.2414 55.9210 33.2106 174.4828 566 V 4.7667 8.3056 124.5554 60.4366 34.7634 172.9901 567 Q 4.4867 8.5088 124.6899 54.4239 31.1583 173.9354 568 F 5.0429 8.8959 125.4506 56.2839 40.4058 175.6453 569 N 4.6963 9.2446 121.1465 53.3071 38.3688 174.7088 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 501 A 8.12 4.04 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *503 D 8.52 4.78 0.00 2.52 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 504 C 8.72 4.50 0.00 2.49 3.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 505 A 7.39 4.79 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 506 K 7.79 4.72 0.00 1.53 1.59 0.00 1.88 0.00 0.00 1.66 0.00 0.00 2.75 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.30 1.43 7.81 507 G 7.67 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 508 K 8.14 4.61 0.00 1.76 1.76 0.00 1.90 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.44 1.41 7.81 509 I 8.03 4.16 1.92 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.50 0.98 0.00 0.00 510 E 9.11 4.29 0.00 1.97 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.45 2.31 0.00 511 F 7.35 5.12 0.00 3.09 3.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 512 S 8.82 5.10 0.00 3.51 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 513 K 8.42 4.60 0.00 1.94 1.69 0.00 1.63 0.00 0.00 1.64 0.00 0.00 2.79 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.51 1.43 7.81 514 Y 8.81 5.02 0.00 3.38 2.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 515 N 8.72 4.92 0.00 2.89 2.63 0.00 0.00 6.25 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 516 E 8.71 3.97 0.00 1.96 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.35 0.00 517 D 7.91 4.53 0.00 2.73 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 518 N 8.21 4.03 0.00 2.91 3.11 0.00 0.00 6.86 7.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 519 T 7.83 4.68 4.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 520 F 9.18 5.39 0.00 3.13 3.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 521 T 8.50 5.43 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 522 V 8.95 4.72 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 1.03 0.00 0.00 523 K 8.11 4.68 0.00 0.79 0.79 0.00 1.56 0.00 0.00 1.67 0.00 0.00 2.93 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.14 1.26 7.81 524 V 8.33 4.46 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.82 0.00 0.00 525 S 9.55 3.53 0.00 4.06 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 526 G 8.31 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 527 R 7.53 4.59 0.00 1.90 1.37 0.00 3.09 0.00 0.00 3.17 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.70 0.00 528 E 8.28 4.94 0.00 1.84 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.21 0.00 529 Y 8.94 5.43 0.00 2.69 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 530 W 8.68 5.84 0.00 3.62 3.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 531 T 9.10 4.42 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 532 N 8.64 5.12 0.00 2.94 3.11 0.00 0.00 6.12 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 533 R 8.00 4.23 0.00 1.83 1.96 0.00 3.35 0.00 0.00 3.13 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.65 0.00 534 W 8.96 4.83 0.00 3.33 3.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 535 N 8.44 4.23 0.00 2.86 2.83 0.00 0.00 7.02 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 536 L 7.96 4.31 0.00 1.89 1.78 0.92 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 537 Q 7.39 3.14 0.00 1.73 1.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.81 0.00 0.00 0.00 0.00 0.00 1.57 2.14 0.00 538 P 0.00 4.06 0.00 2.10 2.10 0.00 3.32 0.00 0.00 3.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.76 0.00 539 L 7.26 3.81 0.00 2.09 1.50 0.90 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 540 L 8.68 4.30 0.00 1.98 2.06 1.35 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 541 Q 8.36 4.09 0.00 2.15 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.80 0.00 0.00 0.00 0.00 0.00 2.41 2.52 0.00 542 S 8.51 4.07 0.00 3.93 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 543 A 8.04 4.07 1.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 544 Q 8.38 3.93 0.00 2.24 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.73 0.00 0.00 0.00 0.00 0.00 2.43 2.47 0.00 545 L 8.52 4.06 0.00 1.85 1.74 0.98 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 546 T 8.22 4.50 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 547 G 7.71 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 548 M 8.07 4.42 0.00 2.02 2.16 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.68 2.56 0.00 549 T 8.41 4.47 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 550 V 8.74 4.64 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.00 0.00 0.83 0.00 0.00 551 T 7.95 4.48 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 552 I 7.91 3.76 1.02 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.63 -0.45 0.00 0.00 553 I 7.60 4.81 1.92 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.61 0.95 0.00 0.00 554 S 8.36 4.41 0.00 3.80 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 555 N 8.95 4.50 0.00 2.75 2.85 0.00 0.00 6.71 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 556 T 7.78 4.50 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 557 C 8.75 4.91 0.00 3.01 3.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 558 S 7.79 4.42 0.00 4.01 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 559 S 8.41 3.78 0.00 3.69 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 560 G 8.87 4.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 561 S 7.89 4.64 0.00 4.08 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 562 G 8.34 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 563 F 7.50 4.94 0.00 3.03 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 564 A 8.31 4.42 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 565 E 8.27 4.92 0.00 2.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.30 0.00 566 V 8.31 4.77 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.20 0.00 0.00 567 Q 8.51 4.49 0.00 2.07 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.86 0.00 0.00 0.00 0.00 0.00 2.20 2.29 0.00 568 F 8.90 5.04 0.00 2.92 2.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 569 N 9.24 4.70 0.00 2.64 2.69 0.00 0.00 6.92 7.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.