NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3260 8.3049 118.1956 54.7657 32.4694 174.3307 2 K 4.0747 7.8130 118.8108 55.8735 30.2819 174.8574 3 R 4.5059 8.2498 123.1414 54.4863 33.0052 176.8600 4 T 3.8563 8.5885 113.6094 65.0870 67.2011 174.3970 5 W 4.5730 8.1166 134.5247 56.8653 29.6093 175.2382 6 Q 4.0699 7.5886 125.7564 52.1866 28.5535 173.3980 7 P 3.4002 0.0000 0.0000 63.2161 31.6904 176.7431 8 N 4.3515 8.1693 115.7254 51.7187 41.5958 174.9911 9 R 3.9239 8.5606 127.9646 59.5607 30.2773 178.6753 10 R 3.8727 8.0235 117.7249 59.8148 29.9075 177.5807 11 K 3.8254 8.3028 118.6048 59.2611 32.0743 178.0318 12 R 3.9660 8.3723 118.2177 59.7085 30.1334 178.5133 13 A 3.9919 8.2763 120.1427 55.3596 18.3040 179.8985 14 K 3.9769 8.1608 115.5087 59.2822 32.0701 179.0849 15 T 4.2937 7.8741 115.2596 65.0144 69.0798 175.4210 16 H 4.9292 8.2161 114.6057 55.1419 29.4707 174.0810 17 G 3.9371 8.0404 110.0143 45.4770 0.0000 175.1945 18 F 4.0831 8.8385 122.1696 60.9499 39.0863 177.5274 19 R 3.7529 8.2604 116.9672 59.1356 29.6345 178.6954 20 A 3.9829 7.4607 120.2766 55.3316 18.2347 179.9626 21 R 3.9641 7.7372 116.2898 59.2813 29.9173 178.4937 22 M 4.1863 7.1639 115.7523 56.8590 32.0151 178.2814 23 R 4.0554 7.3147 117.6381 58.0274 31.1513 176.4421 24 T 4.0381 7.1974 113.2970 61.1462 68.3083 173.7940 25 P 4.3977 0.0000 0.0000 65.6530 31.1618 179.0183 26 G 3.7224 7.8021 105.1225 47.1747 0.0000 175.9055 27 G 3.9092 7.7348 108.8047 47.2518 0.0000 175.4539 28 R 3.8700 7.9343 121.4179 59.0062 30.2019 178.9459 29 K 3.9538 7.8365 118.6291 59.4517 31.7206 178.9093 30 V 3.5232 7.7495 118.2033 66.3471 31.8805 177.2942 31 L 3.9868 8.1417 117.9321 57.9744 40.9868 179.3227 32 K 4.1002 8.6698 119.5387 59.7825 30.9464 178.5161 33 R 3.9508 7.9852 117.5746 58.1648 30.2101 178.9083 34 R 4.1891 8.4834 118.3046 58.7986 29.9267 179.1775 35 R 4.0652 7.9390 118.1082 58.9104 30.1669 178.1550 36 Q 4.2411 7.5287 114.4817 57.4826 28.6179 177.0091 37 K 4.4727 7.2224 117.9339 54.7326 34.4015 175.2313 38 G 3.9931 8.3637 106.7061 47.2298 0.0000 173.2854 39 R 4.5067 7.9032 118.6952 54.8350 31.7490 178.4947 40 W 4.5402 8.8851 122.0471 58.6745 29.3439 176.3873 41 R 4.7829 7.7725 116.8416 54.6459 33.5164 174.7995 42 L 4.6905 8.6504 120.2071 55.1462 43.4146 176.8542 43 T 4.7408 7.5188 114.0441 60.5450 72.2887 171.3249 44 P 4.4677 0.0000 0.0000 62.5448 31.6352 176.2785 45 A 4.0960 8.5798 127.0765 52.3265 18.7715 176.8042 46 V 4.2547 8.0554 120.2443 62.0818 34.5262 172.3464 47 R 4.7638 8.5092 123.9583 54.3239 32.0866 173.3627 48 K 4.5557 8.2443 119.1123 55.3839 35.2352 177.2389 *49 R 4.1415 8.3960 116.9541 57.0075 30.0213 171.2262 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 4.33 0.00 2.12 2.17 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.64 0.00 2 K 7.81 4.07 0.00 1.86 1.82 0.00 1.73 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.44 1.52 7.81 3 R 8.25 4.51 0.00 1.83 1.91 0.00 3.41 0.00 0.00 3.17 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.57 0.00 4 T 8.59 3.86 4.30 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 1.28 0.00 0.00 5 W 8.12 4.57 0.00 3.37 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 6 Q 7.59 4.07 0.00 1.80 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.59 0.00 0.00 0.00 0.00 0.00 2.23 2.15 0.00 7 P 0.00 3.40 0.00 2.09 2.02 0.00 3.40 0.00 0.00 2.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.88 0.00 8 N 8.17 4.35 0.00 2.63 2.55 0.00 0.00 7.19 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 8.56 3.92 0.00 1.91 2.00 0.00 3.21 0.00 0.00 3.41 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.73 0.00 10 R 8.02 3.87 0.00 1.87 1.93 0.00 3.19 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 8.30 3.83 0.00 2.02 1.92 0.00 1.69 0.00 0.00 1.73 0.00 0.00 3.01 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.49 1.59 7.81 12 R 8.37 3.97 0.00 2.21 2.23 0.00 3.47 0.00 0.00 3.33 7.55 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 8.28 3.99 nan 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.16 3.98 0.00 1.90 1.89 0.00 1.71 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.63 1.63 7.81 15 T 7.87 4.29 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 0.93 0.00 0.00 16 H 8.22 4.93 0.00 3.12 3.26 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 8.04 3.94 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 F 8.84 4.08 0.00 3.18 3.11 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 0.00 0.00 0.00 19 R 8.26 3.75 0.00 1.93 1.98 0.00 3.27 0.00 0.00 3.40 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.89 0.00 20 A 7.46 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 21 R 7.74 3.96 0.00 1.77 1.90 0.00 3.28 0.00 0.00 3.17 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.80 0.00 22 M 7.16 4.19 0.00 1.84 1.83 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 1.82 0.00 23 R 7.31 4.06 0.00 1.79 1.90 0.00 3.14 0.00 0.00 3.13 7.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.74 0.00 24 T 7.20 4.04 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 1.26 0.00 0.00 25 P 0.00 4.40 0.00 2.29 2.28 0.00 3.73 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 2.02 0.00 26 G 7.80 3.72 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 0.00 0.00 0.00 0.00 27 G 7.73 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 0.00 0.00 0.00 28 R 7.93 3.87 0.00 1.99 1.99 0.00 3.13 0.00 0.00 3.06 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.76 0.00 29 K 7.84 3.95 0.00 1.87 1.98 0.00 1.63 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.47 7.81 30 V 7.75 3.52 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 0.90 0.00 0.00 1.01 0.00 0.00 31 L 8.14 3.99 0.00 1.89 1.74 0.82 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.67 4.10 0.00 1.83 2.06 0.00 1.64 0.00 0.00 1.66 0.00 0.00 2.98 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.46 1.69 7.81 33 R 7.99 3.95 0.00 2.10 1.95 0.00 3.18 0.00 0.00 3.17 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.86 0.00 34 R 8.48 4.19 0.00 1.97 2.01 0.00 3.14 0.00 0.00 3.29 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.90 0.00 35 R 7.94 4.07 0.00 1.89 2.00 0.00 3.17 0.00 0.00 3.43 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.91 0.00 36 Q 7.53 4.24 0.00 2.04 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.74 0.00 0.00 0.00 0.00 0.00 2.60 2.38 0.00 37 K 7.22 4.47 0.00 1.72 1.98 0.00 1.95 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.35 1.41 7.81 38 G 8.36 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 7.90 4.51 0.00 1.92 2.03 0.00 3.28 0.00 0.00 3.15 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.75 0.00 40 W 8.89 4.54 0.00 3.20 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 41 R 7.77 4.78 0.00 1.79 1.82 0.00 3.16 0.00 0.00 3.27 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.68 0.00 42 L 8.65 4.69 0.00 1.75 1.80 1.02 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.52 4.74 4.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 44 P 0.00 4.47 0.00 2.10 2.03 0.00 3.91 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.08 0.00 45 A 8.58 4.10 1.28 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 46 V 8.06 4.25 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 0.83 0.00 0.00 1.05 0.00 0.00 47 R 8.51 4.76 0.00 1.92 1.93 0.00 3.09 0.00 0.00 3.24 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.69 0.00 48 K 8.24 4.56 0.00 1.74 1.78 0.00 1.81 0.00 0.00 1.76 0.00 0.00 3.05 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.34 1.34 7.81 *49 R 8.40 4.14 0.00 1.57 1.74 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.