NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 K 4.3547 8.3149 120.0655 56.1161 34.3449 175.6245 2 T 4.4926 7.9048 115.8218 61.2196 72.8109 171.2737 3 I 4.9358 9.3690 127.0270 59.6394 40.7226 174.2020 4 F 5.2100 8.9855 124.4665 55.7610 41.9763 174.6050 5 V 4.4767 9.3460 124.7403 61.7787 32.6777 174.2245 6 I 5.2316 9.1868 130.3101 59.6681 39.7008 175.6166 7 V 4.6749 9.0628 126.5085 58.9503 32.9263 173.5795 8 P 4.6664 0.0000 0.0000 63.1395 31.8924 177.1734 9 T 4.4963 8.7962 110.1091 61.5997 70.1061 173.5522 10 N 5.0137 7.5239 119.3819 51.0108 41.7281 174.5043 11 E 4.1113 8.5501 119.2513 59.0996 29.3739 179.4460 12 E 4.0119 8.1257 118.6634 59.5404 29.6066 179.1353 13 Q 4.1214 8.0488 117.6518 58.6401 28.8150 178.5151 14 V 3.6080 7.8290 118.9645 66.0119 31.5852 177.9252 15 A 3.9567 8.3769 120.8338 55.0178 18.1782 179.2220 16 F 4.0472 8.3957 119.1322 61.6737 39.4091 177.4456 17 L 3.7956 8.1094 118.4100 57.6280 41.3263 179.2695 18 E 3.6481 8.4002 118.7562 59.2374 29.1326 179.2663 19 A 3.8538 7.4869 119.6963 54.9419 18.6327 179.4145 20 L 3.9322 7.2344 116.7285 57.9919 41.5829 179.7048 21 A 2.9182 7.1029 118.9786 54.3807 18.0777 179.2216 22 K 4.0408 7.4027 116.8151 57.6761 32.2749 176.6741 23 Q 4.2353 7.6153 119.2188 54.8394 29.0105 175.6937 24 D 4.6013 8.5357 123.8909 53.0419 40.2401 173.2125 25 E 4.5893 8.3319 125.1711 53.1932 31.3549 174.9736 26 L 4.1342 8.6541 127.8026 56.9944 42.4149 176.9431 27 N 4.1496 8.9604 120.5652 53.7036 36.7852 173.7728 28 F 4.0528 8.0948 117.3420 56.4354 38.2064 174.7945 29 D 4.7936 8.5503 127.7885 52.0414 41.7931 173.8786 30 W 4.7488 8.5852 124.3202 56.3494 29.3364 176.1458 31 Q 4.5264 9.5352 124.9902 57.3515 29.2628 176.1817 32 N 5.1181 8.0473 113.9105 50.0693 40.5001 172.2725 33 P 4.4691 0.0000 0.0000 61.5768 32.4030 174.4801 34 P 4.4116 0.0000 0.0000 63.1857 31.1412 174.7032 35 T 4.4844 7.7127 107.6952 61.8864 71.4483 173.4904 36 E 4.7729 7.5368 118.1988 52.4648 34.2659 173.1861 37 P 4.3999 0.0000 0.0000 64.7529 31.6665 177.3086 38 G 3.9847 9.5614 110.7580 45.4271 0.0000 173.1768 39 Q 4.5724 7.4565 118.8426 53.3709 30.1285 173.8789 40 P 4.7310 0.0000 0.0000 62.8350 32.4969 175.8062 41 V 4.6636 9.5169 123.4145 61.1429 34.6894 174.1811 42 V 4.9924 9.4501 128.0068 61.1768 34.1121 174.0569 43 I 4.8728 8.5696 127.0695 59.1207 41.8028 173.4919 44 L 5.1775 8.6665 128.7384 52.9746 43.9544 175.6159 45 I 4.7121 8.0740 115.9469 56.6367 41.0742 173.1389 46 P 4.4729 0.0000 0.0000 62.6763 31.6527 178.2025 47 S 4.2518 8.5072 118.6653 61.3435 63.2668 175.0006 48 D 4.5701 7.0882 121.7192 53.1036 38.7193 177.3095 *50 V 4.1645 7.7830 120.6226 64.0051 33.8596 176.5223 51 E 4.0066 8.1812 119.6423 59.1604 29.3098 178.6732 52 W 4.4152 7.9776 114.9109 59.3249 28.5248 177.7227 53 F 3.8018 7.3552 120.7707 60.7161 39.0088 176.6457 54 L 3.7627 8.2439 119.8194 58.4868 40.3362 179.6051 55 E 4.1995 7.8949 116.6140 56.7795 29.2324 178.7603 *57 L 4.2180 8.0454 121.0213 54.8624 43.9181 179.5703 58 K 4.0481 8.5472 117.9385 59.5391 32.2462 178.9027 59 A 4.0131 8.3503 120.8006 55.3409 18.1481 178.5898 60 K 4.0198 7.8917 111.5499 56.2059 32.4359 177.0474 61 G 3.9017 8.1851 107.3487 46.5280 0.0000 173.5904 62 I 4.3760 7.8923 121.2822 58.8055 38.2041 174.5520 63 P 4.5952 0.0000 0.0000 63.0304 32.3174 175.4874 64 F 5.5330 8.0923 117.2299 56.3271 41.2742 173.0336 65 T 4.6322 9.4912 113.5522 60.4356 70.9465 172.4377 66 V 4.4353 8.2991 127.1633 61.8011 33.2129 174.4825 67 Y 4.6301 9.1749 124.6196 56.2765 41.2865 174.9760 68 V 4.6634 8.2631 116.4748 58.9493 34.8714 175.3310 69 E 4.0040 8.7331 124.0019 56.5186 29.9532 176.1971 70 E 4.4661 10.0161 124.9051 54.8314 31.6783 175.5102 71 G 4.1974 7.1827 105.3817 45.3028 0.0000 170.3821 72 G 4.0478 7.4461 106.5565 44.8160 0.0000 173.4513 73 S 4.2688 8.6161 114.0078 58.6323 63.0636 173.8942 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 K 8.31 4.35 0.00 1.74 1.88 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.84 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.27 1.36 7.81 2 T 7.90 4.49 4.14 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 1.08 0.00 0.00 3 I 9.37 4.94 1.87 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 1.15 0.61 0.87 0.00 0.00 4 F 8.99 5.21 0.00 2.93 3.06 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 5 V 9.35 4.48 2.29 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 1.09 0.00 0.00 0.75 0.00 0.00 6 I 9.19 5.23 2.12 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.10 1.18 0.00 0.00 7 V 9.06 4.67 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 0.82 0.00 0.00 0.99 0.00 0.00 8 P 0.00 4.67 0.00 2.31 2.32 0.00 3.93 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.03 0.00 9 T 8.80 4.50 4.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 10 N 7.52 5.01 0.00 3.05 2.95 0.00 0.00 6.26 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 11 E 8.55 4.11 0.00 1.98 2.05 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 2.34 2.50 0.00 12 E 8.13 4.01 0.00 2.07 2.01 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 2.41 2.47 0.00 13 Q 8.05 4.12 0.00 2.29 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.90 0.00 0.00 0.00 0.00 0.00 2.44 2.43 0.00 14 V 7.83 3.61 2.25 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 1.13 0.00 0.00 0.99 0.00 0.00 15 A 8.38 3.96 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 16 F 8.40 4.05 0.00 3.14 3.25 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 0.00 17 L 8.11 3.80 0.00 1.86 1.61 1.08 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 18 E 8.40 3.65 0.00 2.05 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.37 0.00 19 A 7.49 3.85 1.19 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 0.00 0.00 20 L 7.23 3.93 0.00 1.64 1.94 0.94 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 21 A 7.10 2.92 0.28 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 0.00 0.00 0.00 0.00 0.00 0.00 22 K 7.40 4.04 0.00 1.81 1.86 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.39 1.40 7.81 23 Q 7.62 4.24 0.00 2.13 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.98 0.00 0.00 0.00 0.00 0.00 2.60 2.39 0.00 24 D 8.54 4.60 0.00 2.64 2.63 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 25 E 8.33 4.59 0.00 2.00 1.83 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 2.45 2.27 0.00 26 L 8.65 4.13 0.00 1.68 1.68 0.95 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 27 N 8.96 4.15 0.00 2.97 2.81 0.00 0.00 7.12 8.13 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 28 F 8.09 4.05 0.00 3.18 2.90 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 0.00 0.00 0.00 29 D 8.55 4.79 0.00 2.61 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 30 W 8.59 4.75 0.00 3.23 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 31 Q 9.54 4.53 0.00 2.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.67 0.00 0.00 0.00 0.00 0.00 2.57 2.42 0.00 32 N 8.05 5.12 0.00 2.80 2.77 0.00 0.00 6.05 7.75 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 33 P 0.00 4.47 0.00 2.16 2.05 0.00 3.80 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.98 0.00 34 P 0.00 4.41 0.00 2.01 2.03 0.00 3.43 0.00 0.00 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.95 0.00 35 T 7.71 4.48 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 1.28 0.00 0.00 36 E 7.54 4.77 0.00 1.96 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.26 0.00 37 P 0.00 4.40 0.00 2.05 2.09 0.00 3.77 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.10 0.00 38 G 9.56 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 39 Q 7.46 4.57 0.00 2.18 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.79 0.00 0.00 0.00 0.00 0.00 2.34 2.47 0.00 40 P 0.00 4.73 0.00 1.98 2.05 0.00 3.65 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.14 0.00 41 V 9.52 4.66 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 1.05 0.00 0.00 42 V 9.45 4.99 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 0.68 0.00 0.00 0.94 0.00 0.00 43 I 8.57 4.87 1.12 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 0.54 0.35 0.51 0.00 0.00 44 L 8.67 5.18 0.00 1.45 1.38 0.86 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 45 I 8.07 4.71 0.56 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 1.50 -0.12 0.00 0.00 46 P 0.00 4.47 0.00 2.13 1.91 0.00 2.77 0.00 0.00 3.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.92 0.00 47 S 8.51 4.25 0.00 3.80 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 D 7.09 4.57 0.00 3.02 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *50 V 7.78 4.16 2.14 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 1.08 0.00 0.00 0.94 0.00 0.00 51 E 8.18 4.01 0.00 2.11 2.05 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 2.44 2.39 0.00 52 W 7.98 4.42 0.00 3.59 3.25 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 0.00 53 F 7.36 3.80 0.00 2.00 2.48 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 0.00 0.00 0.00 0.00 54 L 8.24 3.76 0.00 1.88 2.20 1.15 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 55 E 7.89 4.20 0.00 2.29 2.08 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 2.79 2.53 0.00 *57 L 8.05 4.22 0.00 1.45 1.70 0.43 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 58 K 8.55 4.05 0.00 2.17 1.95 0.00 1.95 0.00 0.00 1.94 0.00 0.00 3.06 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.61 1.78 7.81 59 A 8.35 4.01 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.89 4.02 0.00 1.69 1.52 0.00 1.02 0.00 0.00 0.61 0.00 0.00 2.48 0.00 0.00 2.62 0.00 0.00 0.00 0.00 1.17 1.11 7.81 61 G 8.19 3.90 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 0.00 0.00 0.00 0.00 0.00 0.00 62 I 7.89 4.38 1.97 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 1.43 0.73 1.07 0.00 0.00 63 P 0.00 4.60 0.00 2.14 2.00 0.00 3.87 0.00 0.00 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.13 0.00 64 F 8.09 5.53 0.00 3.30 3.17 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 65 T 9.49 4.63 4.15 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 1.33 0.00 0.00 66 V 8.30 4.44 1.91 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 0.48 0.00 0.00 0.64 0.00 0.00 67 Y 9.17 4.63 0.00 2.78 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 V 8.26 4.66 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.88 0.00 0.00 69 E 8.73 4.00 0.00 1.90 1.83 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 2.27 2.28 0.00 70 E 10.02 4.47 0.00 1.92 1.91 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 2.17 2.25 0.00 71 G 7.18 4.20 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 0.00 0.00 0.00 72 G 7.45 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 73 S 8.62 4.27 0.00 3.98 3.86 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 * Residues marked with a * may have inaccurate shift predictions.