NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4236 8.3044 120.3283 54.5851 33.4497 174.3723 2 K 3.8699 8.4080 121.6602 56.1265 32.5543 175.2180 3 R 4.5072 8.3955 125.5698 54.8717 33.0988 175.6660 4 T 3.9068 8.4685 112.6133 64.5956 67.4011 173.9110 5 W 4.7900 8.1536 131.5732 56.4342 30.4370 175.5048 6 Q 4.1857 7.6658 125.9549 52.1348 28.3330 172.4258 7 P 3.2779 0.0000 0.0000 62.8197 32.1852 176.3297 8 N 4.6810 7.9995 119.6095 51.5124 42.2743 175.1668 9 R 3.8894 8.5754 127.4649 59.3293 30.4658 178.5703 10 R 3.8784 8.0068 118.0479 59.4286 29.9163 177.8466 11 K 3.7896 8.0475 118.5839 59.8114 32.1352 178.2776 12 R 3.9728 8.0079 118.4493 59.4241 29.9645 178.3992 13 A 4.0324 8.1962 120.4290 55.2301 18.3036 179.8321 14 K 3.9751 8.2970 116.0574 59.4344 32.0755 179.4103 15 T 4.1644 7.8822 115.2367 65.8556 68.9306 175.5665 16 H 4.8151 7.8673 113.7675 55.1386 29.6124 174.5906 17 G 3.9644 8.0347 110.3462 45.3133 0.0000 174.8476 18 F 4.0507 8.9056 120.0427 61.4047 39.3853 177.2554 19 R 4.0011 8.2320 117.0851 58.9686 28.5240 178.6474 20 A 3.9365 7.9613 120.1029 55.4514 18.3271 179.8294 21 R 3.9755 8.1849 116.2720 59.1994 29.7636 179.1245 22 M 3.9362 7.3242 117.8719 57.6034 32.1664 178.2830 23 R 3.9751 7.6388 115.5148 58.4755 30.2042 177.0495 24 T 4.3741 6.8432 112.0343 59.6170 68.7850 173.4370 25 P 4.3496 0.0000 0.0000 66.1572 30.9789 178.9744 26 G 3.7399 8.1536 105.1106 47.4341 0.0000 175.7426 27 G 3.6656 7.7596 108.7708 46.9115 0.0000 175.7368 28 R 3.8715 7.9557 120.4679 59.2541 30.0129 179.2456 29 K 3.9524 8.0537 118.0156 59.2676 31.8687 179.3170 30 V 3.5553 7.3914 118.5101 66.1426 31.3828 177.7610 31 L 3.9513 7.9258 118.4562 57.9441 41.4213 179.4862 32 K 3.8966 8.1479 119.2093 59.6753 32.0858 178.6252 33 R 3.9129 8.2807 118.3234 59.6426 30.1150 178.9829 34 R 3.9265 8.3110 117.6738 59.5585 30.1675 179.1282 35 R 3.9198 8.3061 118.3858 59.5808 29.9314 178.4250 36 Q 4.0362 8.2462 118.3261 58.7783 29.0618 177.6223 37 K 4.1977 8.1735 120.3085 57.1275 32.2797 177.2346 38 G 3.9867 7.9359 106.6174 45.6549 0.0000 173.6997 39 R 4.1384 7.8246 118.4247 55.5851 30.5268 177.6440 40 W 4.3932 8.9486 121.9541 58.8506 28.6673 176.3665 41 R 4.6166 7.9141 116.8382 54.1755 31.4560 176.0314 42 L 4.2213 8.6533 123.4890 56.8492 42.1332 177.5875 43 T 4.7395 7.2934 114.8167 60.4764 72.4982 171.7772 44 P 4.1157 0.0000 0.0000 63.1245 31.2449 175.8901 45 A 4.1070 8.5701 126.7233 51.9610 18.8106 176.8853 46 V 4.2758 8.2103 122.0660 61.9843 34.2089 172.6507 47 R 4.5497 8.5098 124.5504 53.6941 30.9743 176.1105 48 K 3.7137 8.7478 124.1014 57.5605 32.9298 177.3085 *49 R 4.1254 8.3103 115.8319 56.5293 30.0213 174.6449 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 M 8.30 4.42 0.00 2.03 2.10 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.54 0.00 2 K 8.41 3.87 0.00 1.80 1.72 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.92 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.52 7.81 3 R 8.40 4.51 0.00 1.90 1.94 0.00 3.45 0.00 0.00 3.18 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.58 0.00 4 T 8.47 3.91 4.31 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 1.27 0.00 0.00 5 W 8.15 4.79 0.00 3.33 3.05 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 6 Q 7.67 4.19 0.00 1.82 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.71 6.55 0.00 0.00 0.00 0.00 0.00 2.17 2.20 0.00 7 P 0.00 3.28 0.00 1.89 2.00 0.00 3.41 0.00 0.00 3.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.52 0.00 8 N 8.00 4.68 0.00 2.59 2.45 0.00 0.00 7.24 7.65 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 9 R 8.58 3.89 0.00 1.90 1.97 0.00 3.21 0.00 0.00 3.28 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.68 0.00 10 R 8.01 3.88 0.00 1.86 1.93 0.00 3.18 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.71 0.00 11 K 8.05 3.79 0.00 1.86 1.95 0.00 1.65 0.00 0.00 1.72 0.00 0.00 3.00 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.46 1.57 7.81 12 R 8.01 3.97 0.00 2.19 2.13 0.00 3.53 0.00 0.00 3.36 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.91 0.00 13 A 8.20 4.03 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 14 K 8.30 3.98 0.00 1.70 1.89 0.00 1.72 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.70 1.59 7.81 15 T 7.88 4.16 4.16 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 0.94 0.00 0.00 16 H 7.87 4.82 0.00 3.19 3.32 0.00 5.67 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 8.03 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 F 8.91 4.05 0.00 3.18 3.08 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 19 R 8.23 4.00 0.00 1.96 2.02 0.00 3.26 0.00 0.00 3.40 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.86 0.00 20 A 7.96 3.94 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 R 8.18 3.98 0.00 1.73 1.87 0.00 3.26 0.00 0.00 3.16 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.80 0.00 22 M 7.32 3.94 0.00 1.89 2.12 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.86 0.00 23 R 7.64 3.98 0.00 1.97 2.06 0.00 3.04 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.72 0.00 24 T 6.84 4.37 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 25 P 0.00 4.35 0.00 2.29 2.28 0.00 3.74 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.03 0.00 26 G 8.15 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 0.00 0.00 0.00 27 G 7.76 3.67 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 0.00 0.00 0.00 28 R 7.96 3.87 0.00 2.04 1.97 0.00 3.10 0.00 0.00 3.12 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.89 0.00 29 K 8.05 3.95 0.00 1.96 1.85 0.00 1.69 0.00 0.00 1.57 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.60 1.58 7.81 30 V 7.39 3.56 2.28 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 1.12 0.00 0.00 0.97 0.00 0.00 31 L 7.93 3.95 0.00 1.88 1.73 0.48 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.15 3.90 0.00 1.91 2.01 0.00 1.65 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.49 7.81 33 R 8.28 3.91 0.00 1.98 1.98 0.00 3.20 0.00 0.00 3.16 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.98 0.00 34 R 8.31 3.93 0.00 1.87 2.04 0.00 3.14 0.00 0.00 3.27 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.75 0.00 35 R 8.31 3.92 0.00 2.14 1.96 0.00 3.14 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.70 0.00 36 Q 8.25 4.04 0.00 2.20 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.81 0.00 0.00 0.00 0.00 0.00 2.39 2.38 0.00 37 K 8.17 4.20 0.00 1.85 1.99 0.00 1.84 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.45 1.45 7.81 38 G 7.94 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 R 7.82 4.14 0.00 1.89 1.95 0.00 3.33 0.00 0.00 3.20 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.77 0.00 40 W 8.95 4.39 0.00 3.28 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 41 R 7.91 4.62 0.00 1.91 2.01 0.00 3.19 0.00 0.00 3.41 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.70 0.00 42 L 8.65 4.22 0.00 1.78 1.85 1.08 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.29 4.74 4.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 44 P 0.00 4.12 0.00 2.23 2.12 0.00 3.94 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.07 0.00 45 A 8.57 4.11 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 46 V 8.21 4.28 2.15 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 0.83 0.00 0.00 1.02 0.00 0.00 47 R 8.51 4.55 0.00 1.95 1.92 0.00 3.14 0.00 0.00 3.29 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.61 0.00 48 K 8.75 3.71 0.00 1.89 1.93 0.00 1.63 0.00 0.00 1.75 0.00 0.00 3.07 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.43 1.43 7.81 *49 R 8.31 4.13 0.00 1.60 1.79 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.