NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 G 4.1340 7.7774 109.1353 45.2267 0.0000 173.2228 *5 G 3.7968 8.1940 112.4376 45.3454 0.0000 173.3612 6 T 3.8962 8.3180 114.4637 66.4938 68.2356 177.0368 7 L 4.0658 7.8113 120.6419 58.1264 41.9208 179.4971 8 T 4.0328 7.8984 109.0721 64.6884 68.7923 176.6758 9 R 4.0649 8.3203 121.3647 59.1138 29.9589 178.3378 10 Y 3.9701 7.8533 118.6163 60.7516 38.6606 177.9620 11 L 4.0635 8.0272 118.6590 57.6695 41.5255 178.7604 12 E 4.0656 8.4827 119.5598 59.2945 29.3684 178.5975 13 E 3.9482 7.9402 117.8237 58.9857 29.9548 179.1535 14 A 3.7729 7.7069 117.8207 52.9267 18.2964 178.8131 *16 A 4.2429 7.9613 124.5170 53.3891 20.3912 178.7036 17 R 4.2827 7.4914 111.8638 56.0406 30.6042 176.8312 18 A 4.2127 7.6287 121.1789 52.1956 19.2621 177.0220 19 R 4.7653 8.4340 118.8392 54.5828 34.3431 174.2016 20 Y 5.3081 8.7064 118.7833 56.4385 41.7431 174.7036 21 E 4.9164 9.6882 120.3964 54.7682 34.6068 174.4581 22 L 4.8539 8.5402 122.4492 53.8399 42.3104 176.0969 23 I 4.5415 8.6508 116.8272 58.9714 41.5232 175.0766 24 A 4.5277 8.3944 126.7269 50.5600 17.2009 175.9494 25 D 4.7205 7.8650 118.4952 52.4192 44.7629 175.0033 26 E 3.9799 8.9048 123.3773 59.2891 29.4181 177.8104 27 E 4.5448 8.4437 121.0606 54.1896 29.0892 174.1443 28 P 4.7158 0.0000 0.0000 63.4582 32.7766 175.1923 29 Y 5.1946 8.2635 119.1849 56.4581 40.9058 174.0158 30 Y 5.4189 9.2756 124.7476 55.9460 42.4140 174.4518 31 G 4.2493 8.5137 111.7618 44.6825 0.0000 170.9915 32 E 4.9742 8.2921 118.3350 55.0211 33.8736 174.0652 33 I 4.3932 7.7519 120.9293 58.9952 38.5541 175.0317 34 P 4.2178 0.0000 0.0000 65.5699 31.3741 178.0623 35 D 4.5042 8.0031 116.3933 56.3130 41.1898 176.5258 36 L 4.5439 7.7863 119.6727 51.0261 41.8363 172.7414 37 P 4.4045 0.0000 0.0000 64.0612 31.9879 176.7785 38 G 4.0112 9.1237 111.1098 44.9387 0.0000 173.2548 39 V 4.1139 7.6077 120.6113 61.6173 32.0087 174.7948 40 W 5.1963 8.1533 123.5296 55.7815 31.2852 173.0512 41 A 4.3659 8.6280 121.3631 51.5017 22.7165 174.8765 42 T 5.4185 8.3287 108.7183 60.7027 72.6596 172.8935 43 G 4.2903 9.1064 107.6807 45.5924 0.0000 174.4292 44 K 4.5561 9.8800 119.8139 57.5575 32.6189 177.7977 45 S 4.2255 7.4303 113.1690 55.1858 67.4663 174.3559 46 L 3.3405 7.0295 123.1274 57.8957 41.7158 178.9280 47 K 3.7756 7.5961 119.0350 59.4469 32.2379 178.2786 48 E 3.9009 8.0812 119.6286 59.2758 29.4718 178.3034 49 C 4.1869 8.2463 119.0630 62.4029 31.6723 175.1401 50 E 4.0962 8.2776 120.7398 59.2201 29.1919 178.7090 51 A 3.9879 8.0091 120.7866 55.3350 18.4839 179.3831 52 N 4.2619 8.6811 115.4159 56.1631 38.5473 177.4523 53 L 3.8416 8.3285 122.2012 58.2131 42.1759 178.7329 54 Q 3.9954 8.1862 119.2524 59.1653 28.9225 178.2062 55 A 3.9572 8.0432 121.5047 55.0396 18.3487 179.4562 56 A 3.8663 8.0608 119.2887 55.1000 18.3880 179.3249 57 L 3.9821 8.3111 119.2464 58.6332 42.1626 179.1179 58 E 4.0870 8.4920 118.3394 59.7015 29.4206 179.2119 59 D 4.4630 8.2361 118.9302 57.0120 40.7698 178.5898 60 W 4.2985 8.6813 129.2279 60.4083 30.6400 177.8498 61 L 3.2302 8.5303 120.4312 57.7274 41.5516 178.4525 62 L 3.8764 8.4260 120.6436 58.1706 41.7822 178.6276 63 F 4.3978 8.0381 118.9009 61.3967 39.6023 176.4255 64 L 3.6831 7.7581 120.0683 58.0048 41.6990 178.8440 65 L 4.0112 7.8613 119.3243 57.8540 41.3421 179.6919 66 S 4.1185 8.0060 112.9501 61.2503 62.8742 175.9701 67 R 4.2268 7.4435 118.9909 56.3525 30.0338 177.2443 68 G 3.8319 8.1316 107.6855 45.4096 0.0000 173.3111 69 E 4.4629 7.5904 118.3152 54.7805 31.3725 175.0893 70 T 4.4345 7.7542 110.6173 59.0456 70.4620 173.0816 71 P 4.4966 0.0000 0.0000 61.3479 32.3075 174.2263 72 P 4.4922 0.0000 0.0000 61.8125 31.8306 174.9872 73 P 4.5712 0.0000 0.0000 62.9687 32.0515 176.4949 74 L 4.5459 8.8033 121.8440 53.5937 42.5158 178.2339 75 G 3.7494 7.9618 116.5389 46.9642 0.0000 173.5964 76 E 4.1152 8.9374 123.9527 56.8180 29.7485 176.2056 77 V 4.1229 7.7780 121.0219 61.5219 31.5816 174.8778 78 R 5.0602 8.3771 122.5943 54.5215 32.5000 174.8297 79 I 4.2300 8.0429 119.6566 59.5493 37.7670 175.1833 80 E 4.2570 8.4749 125.6639 55.2776 30.1992 177.3040 81 L 4.2004 8.1864 123.5087 53.9434 42.5983 175.3291 82 P 4.4153 0.0000 0.0000 62.9503 31.3590 176.5099 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 3 G 7.78 4.13 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 0.00 *5 G 8.19 3.80 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 0.00 0.00 0.00 6 T 8.32 3.90 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 1.22 0.00 0.00 7 L 7.81 4.07 0.00 1.72 1.74 0.92 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 8 T 7.90 4.03 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 1.24 0.00 0.00 9 R 8.32 4.06 0.00 2.01 2.07 0.00 3.15 0.00 0.00 3.12 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.83 0.00 10 Y 7.85 3.97 0.00 3.26 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 11 L 8.03 4.06 0.00 1.75 1.79 1.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 12 E 8.48 4.07 0.00 2.12 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 2.30 2.32 0.00 13 E 7.94 3.95 0.00 1.93 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 2.35 2.23 0.00 14 A 7.71 3.77 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 *16 A 7.96 4.24 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 R 7.49 4.28 0.00 1.88 2.03 0.00 3.07 0.00 0.00 3.47 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.57 0.00 18 A 7.63 4.21 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 R 8.43 4.77 0.00 1.59 1.76 0.00 3.23 0.00 0.00 3.16 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.69 0.00 20 Y 8.71 5.31 0.00 2.90 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 21 E 9.69 4.92 0.00 1.97 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 2.40 2.50 0.00 22 L 8.54 4.85 0.00 1.47 1.47 0.89 0.12 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 23 I 8.65 4.54 1.80 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.96 0.82 0.00 0.00 24 A 8.39 4.53 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.86 4.72 0.00 2.58 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 26 E 8.90 3.98 0.00 2.04 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 2.35 2.41 0.00 27 E 8.44 4.54 0.00 2.05 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 0.00 2.34 2.30 0.00 28 P 0.00 4.72 0.00 1.81 2.18 0.00 3.96 0.00 0.00 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 1.99 0.00 29 Y 8.26 5.19 0.00 3.14 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 30 Y 9.28 5.42 0.00 3.10 2.83 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 31 G 8.51 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 0.00 0.00 0.00 0.00 32 E 8.29 4.97 0.00 1.95 1.72 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 2.17 2.21 0.00 33 I 7.75 4.39 1.66 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.59 0.82 0.00 0.00 34 P 0.00 4.22 0.00 2.00 2.09 0.00 3.66 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.06 0.00 35 D 8.00 4.50 0.00 2.59 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.79 4.54 0.00 1.19 0.74 0.66 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 37 P 0.00 4.40 0.00 2.05 2.01 0.00 3.62 0.00 0.00 3.66 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 38 G 9.12 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 0.00 0.00 0.00 39 V 7.61 4.11 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 0.77 0.00 0.00 0.03 0.00 0.00 40 W 8.15 5.20 0.00 3.28 2.87 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 41 A 8.63 4.37 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 42 T 8.33 5.42 4.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 43 G 9.11 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 0.00 0.00 0.00 0.00 44 K 9.88 4.56 0.00 1.87 1.93 0.00 1.70 0.00 0.00 1.79 0.00 0.00 2.87 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.53 1.43 7.81 45 S 7.43 4.23 0.00 3.74 3.80 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 46 L 7.03 3.34 0.00 1.26 1.35 0.54 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 47 K 7.60 3.78 0.00 1.74 1.67 0.00 1.71 0.00 0.00 1.69 0.00 0.00 2.86 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.43 1.42 7.81 48 E 8.08 3.90 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 2.30 2.30 0.00 49 C 8.25 4.19 0.00 3.21 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 50 E 8.28 4.10 0.00 1.86 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 2.32 2.41 0.00 51 A 8.01 3.99 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 N 8.68 4.26 0.00 2.85 2.82 0.00 0.00 6.70 6.75 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 53 L 8.33 3.84 0.00 1.83 1.88 0.77 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 54 Q 8.19 4.00 0.00 2.19 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.58 0.00 0.00 0.00 0.00 0.00 2.38 2.42 0.00 55 A 8.04 3.96 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 A 8.06 3.87 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 L 8.31 3.98 0.00 1.77 1.99 0.98 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 58 E 8.49 4.09 0.00 2.10 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 0.00 2.42 2.61 0.00 59 D 8.24 4.46 0.00 2.85 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 60 W 8.68 4.30 0.00 3.46 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 61 L 8.53 3.23 0.00 2.16 1.90 0.62 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 62 L 8.43 3.88 0.00 1.75 1.92 0.91 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 63 F 8.04 4.40 0.00 3.09 3.07 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 0.00 64 L 7.76 3.68 0.00 1.17 1.13 0.69 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 65 L 7.86 4.01 0.00 1.75 1.61 0.81 0.95 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 66 S 8.01 4.12 0.00 4.05 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 67 R 7.44 4.23 0.00 1.74 1.90 0.00 2.96 0.00 0.00 2.64 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.65 0.00 68 G 8.13 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 69 E 7.59 4.46 0.00 1.93 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 0.00 2.16 2.14 0.00 70 T 7.75 4.43 4.17 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 1.16 0.00 0.00 71 P 0.00 4.50 0.00 2.16 1.81 0.00 3.56 0.00 0.00 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.38 0.00 72 P 0.00 4.49 0.00 2.24 2.15 0.00 4.21 0.00 0.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.26 0.00 73 P 0.00 4.57 0.00 2.24 2.13 0.00 3.79 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.04 0.00 74 L 8.80 4.55 0.00 1.54 1.51 0.22 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 75 G 7.96 3.75 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 0.00 0.00 0.00 76 E 8.94 4.12 0.00 1.99 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 2.32 2.30 0.00 77 V 7.78 4.12 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 1.22 0.00 0.00 0.94 0.00 0.00 78 R 8.38 5.06 0.00 1.95 1.91 0.00 3.08 0.00 0.00 3.38 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.80 0.00 79 I 8.04 4.23 1.54 0.00 0.00 0.38 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 0.43 0.78 0.00 0.00 80 E 8.47 4.26 0.00 1.94 1.87 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 2.30 2.27 0.00 81 L 8.19 4.20 0.00 1.60 1.56 0.89 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 82 P 0.00 4.42 0.00 2.02 1.94 0.00 3.68 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.05 0.00 * Residues marked with a * may have inaccurate shift predictions.