NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -1 S 4.4468 8.1927 115.4144 57.9436 65.4747 175.5039 0 N 4.0758 8.1659 120.2058 56.2582 38.8658 174.8469 1 A 3.9756 8.7338 122.9472 55.2744 18.9548 179.0577 2 I 3.5497 7.6195 117.7531 64.5256 37.2284 178.4926 3 R 3.9073 8.0918 119.5210 59.4425 29.8529 178.8146 4 S 4.1471 8.3911 115.2720 61.6795 62.6740 176.4988 5 I 3.7376 7.5972 120.0306 63.6219 37.9645 177.4224 6 W 3.7006 8.1497 129.2656 60.6293 30.4115 177.9427 7 E 4.5812 8.7456 118.6267 58.0680 29.0035 177.9949 8 N 4.9488 7.9655 114.6798 52.9532 38.8491 174.7591 9 N 4.9776 7.8788 116.9146 53.0837 39.8640 175.2092 10 G 3.8344 8.6427 104.2998 46.1230 0.0000 175.1124 11 F 3.8447 8.1195 117.0045 57.1388 39.6504 176.9521 12 G 4.0813 7.9580 109.8409 44.5556 0.0000 174.9408 13 L 4.9620 8.1334 120.9820 54.2279 41.0212 179.6562 15 S 4.7483 8.1234 120.6195 57.1751 65.8676 173.8444 16 S 4.1708 8.7486 117.7023 61.7460 63.0073 176.1079 17 K 3.9577 8.0324 120.7951 59.8406 32.1366 179.3673 18 T 3.6275 7.6063 115.1144 63.8949 67.9939 176.8315 *20 T 4.2624 8.1225 119.3780 63.8808 70.7213 176.2895 21 D 4.3029 7.9935 121.2637 57.4919 40.6362 178.9951 22 F 4.9793 8.3323 118.4751 60.6713 38.8890 177.4753 23 D 4.4878 8.3283 118.2764 57.7441 40.6396 178.1445 24 Y 3.7864 8.3258 119.9122 60.2699 38.7371 177.9574 25 W 4.2697 8.5705 120.1485 59.7565 29.2303 178.4758 26 I 4.0008 8.3991 119.9303 64.7199 36.5919 178.5993 27 S 4.3807 7.9924 117.2193 61.2303 62.2709 176.6247 28 D 4.2382 8.1500 121.6186 57.2842 40.4937 178.8621 29 F 4.2546 8.5775 118.4675 60.5076 38.9641 177.5939 30 E 4.6978 8.4855 119.7451 58.8809 29.0314 179.4023 31 K 4.2650 8.0013 117.6745 58.0492 32.0155 177.7364 32 I 4.3452 7.1719 111.3004 60.7017 37.6241 176.2000 33 G 4.0493 8.2256 107.7216 45.6483 0.0000 174.3106 34 A 4.4069 8.2135 123.4318 51.4177 19.2759 178.1575 35 S 4.6872 9.2729 116.9756 57.7528 65.2733 175.4095 36 Q 4.1264 8.5771 124.4790 58.7253 28.7081 178.7201 37 K 3.9226 7.9775 119.8822 59.6049 32.3561 178.4845 38 E 4.0660 8.3381 118.6598 59.2471 29.4085 179.2117 39 A 3.8167 8.2471 121.0326 55.0535 18.4829 179.1953 40 E 3.8542 8.3505 117.9251 59.6487 29.6794 179.0677 41 Q 3.9678 8.1692 117.9649 58.8853 28.6599 178.8595 42 L 3.9679 7.8709 119.9780 57.8167 41.5632 179.6709 43 I 3.5876 7.6037 119.5938 64.2086 36.9675 178.4978 44 V 3.5016 7.7890 119.1368 65.9593 31.2787 177.9539 45 K 4.1302 8.2720 118.9909 59.5785 32.0900 178.5548 46 A 3.9986 8.4386 121.1640 55.2507 18.1395 179.6966 47 I 3.8341 8.0464 118.4442 64.5399 37.1694 178.4177 48 E 4.0339 8.4658 119.5408 59.5940 29.3355 179.4932 49 I 3.8010 8.1383 119.5935 64.3950 37.0897 178.3902 50 A 4.0286 8.3418 121.6169 55.0436 18.2120 179.6620 51 I 3.5347 8.1846 118.6429 64.8225 37.0407 178.4285 52 D 4.3537 8.0273 117.8623 57.1564 40.7575 178.1426 53 A 4.0800 7.9916 118.8646 51.7452 19.1801 176.3666 54 N 3.8370 7.8284 114.5753 54.8893 38.2328 174.5326 55 A 4.4431 7.5834 115.9914 50.6789 19.0830 178.9647 56 R 3.8107 7.0665 123.4659 53.3691 29.1141 176.5330 57 N 5.2157 7.5187 117.6028 50.5285 42.0161 174.8271 58 Y 4.4278 9.0970 122.1608 61.0306 39.0107 177.8676 59 N 4.2622 8.5144 117.0581 56.6822 38.6072 176.5349 60 Y 3.9922 8.6493 120.8286 60.6806 38.8471 177.9633 61 I 3.6358 7.7421 120.8221 64.2629 37.1656 177.7510 62 N 3.9959 8.2373 117.9580 56.6169 38.5291 176.6130 63 A 3.8670 7.6610 121.8209 55.1055 18.5108 179.6482 64 I 3.1060 6.9943 117.8009 64.3968 37.0397 178.7103 65 L 3.6056 7.2973 119.6660 57.4893 41.1611 179.7624 66 K 4.3116 8.1460 118.6617 59.4781 31.9584 178.9500 67 D 4.3185 7.7338 119.2334 57.4152 40.7759 178.9031 68 W 4.3337 8.0183 118.9965 59.7728 29.1245 178.3382 69 E 4.0983 8.8304 119.7608 59.3944 28.9456 178.9030 70 Q 4.0383 7.9206 116.4659 59.3982 28.7284 178.4381 71 R 3.9444 7.7593 118.8862 56.8537 29.9231 177.4214 72 G 3.8468 7.5927 105.7678 45.8315 0.0000 173.4685 73 F 4.6678 8.1214 119.1195 57.2099 38.4050 175.9054 74 K 4.3227 8.7922 126.7540 58.8253 32.4522 177.6194 75 S 3.9915 7.6113 117.2362 58.6142 62.4642 173.9606 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 -1 S 8.19 4.45 0.00 4.04 4.21 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 0 N 8.17 4.08 0.00 2.86 2.85 0.00 0.00 7.09 7.28 0.00 0.00 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 A 8.73 3.98 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.62 3.55 1.78 0.00 0.00 0.76 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 0.53 0.54 0.00 0.00 3 R 8.09 3.91 0.00 1.95 2.06 0.00 3.11 0.00 0.00 3.40 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.67 0.00 4 S 8.39 4.15 0.00 4.04 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 I 7.60 3.74 1.88 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.92 0.98 0.00 0.00 6 W 8.15 3.70 0.00 3.38 3.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 E 8.75 4.58 0.00 2.14 2.13 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 2.87 2.63 0.00 8 N 7.97 4.95 0.00 2.89 2.88 0.00 0.00 6.76 8.15 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 9 N 7.88 4.98 0.00 3.00 2.89 0.00 0.00 6.98 8.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 G 8.64 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 F 8.12 3.84 0.00 2.05 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 G 7.96 4.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 L 8.13 4.96 0.00 1.76 1.02 0.97 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 15 S 8.12 4.75 0.00 3.87 3.78 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 16 S 8.75 4.17 0.00 3.83 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 K 8.03 3.96 0.00 1.68 1.66 0.00 1.63 0.00 0.00 1.70 0.00 0.00 2.81 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.42 1.32 7.81 18 T 7.61 3.63 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 *20 T 8.12 4.26 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 21 D 7.99 4.30 0.00 2.14 2.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 F 8.33 4.98 0.00 3.08 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 D 8.33 4.49 0.00 2.96 2.80 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 0.00 0.00 0.00 24 Y 8.33 3.79 0.00 3.24 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 25 W 8.57 4.27 0.00 4.00 3.54 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 0.00 0.00 0.00 0.00 26 I 8.40 4.00 2.15 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.17 1.00 0.00 0.00 27 S 7.99 4.38 0.00 3.65 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 28 D 8.15 4.24 0.00 2.62 2.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 F 8.58 4.25 0.00 3.26 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 E 8.49 4.70 0.00 2.24 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.41 0.00 31 K 8.00 4.26 0.00 1.90 1.85 0.00 1.56 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.43 1.60 7.81 32 I 7.17 4.35 1.93 0.00 0.00 1.10 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 0.84 0.92 0.00 0.00 33 G 8.23 4.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 A 8.21 4.41 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 S 9.27 4.69 0.00 4.03 4.02 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 36 Q 8.58 4.13 0.00 2.28 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.94 0.00 0.00 0.00 0.00 0.00 2.45 2.32 0.00 37 K 7.98 3.92 0.00 1.90 1.78 0.00 1.66 0.00 0.00 1.81 0.00 0.00 3.19 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.49 1.57 7.81 38 E 8.34 4.07 0.00 2.20 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.30 0.00 39 A 8.25 3.82 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 E 8.35 3.85 0.00 2.16 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.33 0.00 41 Q 8.17 3.97 0.00 2.25 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.58 0.00 0.00 0.00 0.00 0.00 2.34 2.57 0.00 42 L 7.87 3.97 0.00 1.58 1.65 0.21 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 43 I 7.60 3.59 1.82 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.67 0.18 0.00 0.00 44 V 7.79 3.50 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 0.95 0.00 0.00 45 K 8.27 4.13 0.00 2.01 2.12 0.00 1.78 0.00 0.00 1.64 0.00 0.00 3.08 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.77 7.81 46 A 8.44 4.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 I 8.05 3.83 2.03 0.00 0.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.80 0.81 0.00 0.00 48 E 8.47 4.03 0.00 2.26 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 0.00 2.37 2.58 0.00 49 I 8.14 3.80 2.14 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.18 1.06 0.00 0.00 50 A 8.34 4.03 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 51 I 8.18 3.53 2.08 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.97 0.90 0.00 0.00 52 D 8.03 4.35 0.00 2.82 2.75 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 0.00 0.00 0.00 0.00 53 A 7.99 4.08 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 54 N 7.83 3.84 0.00 2.74 2.73 0.00 0.00 6.85 8.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 A 7.58 4.44 0.17 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 56 R 7.07 3.81 0.00 1.06 0.66 0.00 2.48 0.00 0.00 2.88 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.10 0.00 57 N 7.52 5.22 0.00 3.10 2.89 0.00 0.00 5.74 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 Y 9.10 4.43 0.00 3.33 3.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 N 8.51 4.26 0.00 3.07 2.93 0.00 0.00 6.78 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 60 Y 8.65 3.99 0.00 3.12 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 61 I 7.74 3.64 2.15 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.69 1.05 0.00 0.00 62 N 8.24 4.00 0.00 1.83 2.69 0.00 0.00 7.13 7.84 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 63 A 7.66 3.87 1.18 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 0.00 0.00 64 I 6.99 3.11 1.40 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.69 -0.56 0.00 0.00 65 L 7.30 3.61 0.00 0.51 0.13 0.21 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 66 K 8.15 4.31 0.00 1.97 1.95 0.00 1.73 0.00 0.00 1.72 0.00 0.00 3.04 0.00 0.00 3.31 0.00 0.00 0.00 0.00 1.78 2.01 7.81 67 D 7.73 4.32 0.00 2.70 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 68 W 8.02 4.33 0.00 3.74 3.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 E 8.83 4.10 0.00 2.03 2.24 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 2.28 2.08 0.00 70 Q 7.92 4.04 0.00 2.24 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.78 0.00 0.00 0.00 0.00 0.00 2.36 2.72 0.00 71 R 7.76 3.94 0.00 0.75 1.15 0.00 2.78 0.00 0.00 3.15 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.59 0.00 72 G 7.59 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 73 F 8.12 4.67 0.00 3.17 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 K 8.79 4.32 0.00 1.77 1.89 0.00 1.95 0.00 0.00 2.04 0.00 0.00 3.17 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.62 1.65 7.81 75 S 7.61 3.99 0.00 3.80 3.68 0.00 0.00 0.00 0.00 0.00 0.00 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.