NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.4175 8.3144 120.1370 56.6781 33.2229 175.5330 3 N 4.6250 8.9194 125.6070 51.5862 38.1392 170.0300 4 I 4.5975 8.5201 122.8316 60.0339 38.8399 174.6507 5 K 4.7224 8.7571 125.5047 54.9835 37.3404 175.3295 6 I 5.5690 8.6216 122.3589 58.6990 41.1765 174.3469 *8 R 4.3286 8.2633 121.6542 56.6350 31.1293 175.4616 9 L 4.8131 8.5826 127.1504 53.9284 42.8804 178.7942 10 V 3.7012 8.3514 120.2977 64.6778 31.4789 177.4221 11 T 4.1552 7.8317 108.4936 61.9143 68.9469 174.4471 12 G 4.0756 8.0376 111.4194 45.5550 0.0000 174.2885 13 E 4.2924 7.9749 116.8962 56.2237 31.6154 175.4281 14 D 5.0638 8.5070 120.1050 52.6935 43.5722 175.2703 15 I 4.7307 8.0582 123.6544 59.3291 40.6524 174.2949 16 I 4.8004 8.6046 125.3951 59.2658 41.3507 174.5627 17 G 4.1138 7.7773 114.2056 45.6113 0.0000 171.5365 18 N 5.0834 8.5756 119.2228 53.2031 39.4908 173.6558 19 I 5.0279 8.7035 128.4734 59.5405 39.4412 175.6929 20 S 4.5999 8.9585 120.5087 56.7765 66.2982 173.0502 21 E 4.8615 9.0479 125.7753 54.6087 29.3179 175.5427 22 S 4.8098 8.2466 119.9386 56.8763 65.9499 174.1181 23 Q 3.4122 8.4361 120.5613 57.3333 26.8687 174.8452 24 G 4.1728 8.4186 107.9862 46.7912 0.0000 172.3621 25 L 5.0683 7.8871 118.5733 52.5131 46.0196 175.6922 26 I 4.7776 8.7893 122.6469 59.9766 40.0009 174.6092 27 T 4.9788 8.9858 124.2912 61.9967 70.7188 173.5402 28 I 5.0325 9.0064 127.6425 59.4697 40.1893 174.6824 29 K 5.0884 8.9482 126.2497 54.3541 34.6513 176.1007 30 K 4.2189 8.5068 121.2204 57.5029 29.4876 174.3285 31 A 4.9758 7.5961 120.6555 51.1218 21.1565 177.5495 32 F 5.2064 9.6251 121.2408 55.5061 43.1915 174.6835 33 V 4.2342 9.0825 123.1730 62.6460 32.9696 175.1745 34 I 4.5602 8.5242 129.3266 60.3636 37.5550 175.1084 35 I 4.3520 8.8438 130.2200 59.5598 38.5657 174.5153 36 P 5.3537 0.0000 0.0000 62.3199 34.1241 176.1694 *38 Q 4.2286 8.7487 119.6819 54.5873 28.9658 171.8244 *44 P 4.1822 0.0000 0.0000 62.7449 32.8135 176.2867 45 V 3.7102 8.3922 123.2850 62.9322 32.1779 175.0873 46 Q 4.5546 8.6234 125.2443 54.0764 31.8911 173.8205 47 L 5.2579 8.5206 122.1266 52.8123 45.1540 175.9812 48 V 4.4690 9.1189 122.5583 61.0889 34.5942 174.0665 49 L 5.1520 8.6510 127.6425 53.8248 42.8300 175.8923 50 S 5.0034 9.0110 118.2140 55.4740 66.2229 171.3133 51 P 3.5932 0.0000 0.0000 62.8649 31.0363 176.2332 52 W 4.3049 8.6471 135.0000 60.1355 31.4848 176.5229 53 Q 4.0311 7.7277 121.2089 53.0877 28.0030 173.9392 54 P 4.2428 0.0000 0.0000 64.4043 32.0387 177.3808 55 Y 4.7730 7.2851 115.8063 58.2859 37.9245 174.6899 56 T 4.6802 7.2536 112.9736 60.7157 70.5213 173.3450 57 D 4.6928 8.4904 124.5104 54.2871 41.6947 176.8972 58 D 4.4162 7.8453 122.5834 55.3332 41.4515 177.5434 59 K 4.2396 8.7577 124.3958 56.3612 32.4049 174.6135 60 E 5.2420 7.9743 116.9940 54.5203 32.1270 175.9399 61 I 4.6294 8.7704 123.6884 59.5118 40.9815 174.3759 62 V 4.9960 8.5571 126.6132 61.1620 33.2334 174.7379 63 I 4.7799 8.6311 120.7700 58.8028 41.1082 174.5591 64 D 4.7407 8.6863 124.2597 54.0774 41.9919 176.8349 65 D 4.5304 8.5133 125.5435 55.5946 39.6872 178.4694 66 S 4.2184 8.4537 114.4754 60.5129 63.1962 174.9888 67 K 4.3641 8.1818 120.2175 56.0654 32.0697 175.6807 68 V 4.7504 7.4766 119.5710 61.1404 33.4807 175.4516 69 I 4.0369 8.8692 129.2869 63.8297 37.4414 176.3754 70 T 4.7546 7.4628 107.4284 59.9916 71.7838 172.9885 71 I 4.6878 8.3186 124.1901 59.8739 39.7003 174.8196 72 T 4.7544 8.5875 120.9873 60.4194 71.2974 172.6535 73 S 4.6644 8.5568 122.7256 56.3994 64.3078 172.4465 74 P 4.4255 0.0000 0.0000 61.9032 32.2480 176.3044 75 K 4.1125 8.3434 118.8457 56.5543 32.9863 177.7680 76 D 4.3939 8.8977 121.7200 58.0796 40.7448 179.2700 77 D 4.4052 8.0633 118.4424 57.2667 40.7875 178.7734 78 I 3.8154 7.7470 120.4189 64.2121 37.0083 178.4859 79 I 3.7731 7.6804 120.3069 64.2134 36.9398 178.3783 80 K 3.9364 8.1764 119.3534 59.5490 31.8355 179.2879 81 S 4.0267 8.0778 113.3184 61.4767 61.7864 175.4497 82 Y 3.8273 8.1496 122.2073 60.7247 38.5261 178.0082 83 E 3.8883 8.9477 119.7954 59.6590 29.4231 179.6054 84 S 4.1759 8.0520 113.5752 61.1124 62.9429 175.5602 85 H 4.3898 7.9934 120.0034 56.5348 29.6434 174.6327 86 T 4.3814 6.9237 117.1098 62.1922 69.5376 174.3846 87 S 4.1437 8.3441 121.7685 58.9690 63.8816 174.3574 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 2 K 8.31 4.42 0.00 1.79 1.88 0.00 1.79 0.00 0.00 1.77 0.00 0.00 2.90 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.38 1.42 7.81 3 N 8.92 4.62 0.00 2.82 2.85 0.00 0.00 6.78 7.11 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 4 I 8.52 4.60 1.76 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.95 0.40 0.00 0.00 5 K 8.76 4.72 0.00 1.55 1.56 0.00 1.58 0.00 0.00 1.59 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.28 1.49 7.81 6 I 8.62 5.57 1.80 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.21 0.88 0.00 0.00 *8 R 8.26 4.33 0.00 1.91 1.82 0.00 3.14 0.00 0.00 3.31 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.87 0.00 9 L 8.58 4.81 0.00 1.61 1.58 0.78 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 10 V 8.35 3.70 2.18 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 0.72 0.00 0.00 0.94 0.00 0.00 11 T 7.83 4.16 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 1.27 0.00 0.00 12 G 8.04 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 E 7.97 4.29 0.00 1.98 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.37 0.00 14 D 8.51 5.06 0.00 2.54 2.53 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 15 I 8.06 4.73 1.40 0.00 0.00 -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 0.55 -0.36 0.45 0.00 0.00 16 I 8.60 4.80 1.79 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 0.46 1.19 1.08 0.00 0.00 17 G 7.78 4.11 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 0.00 0.00 0.00 18 N 8.58 5.08 0.00 2.99 2.91 0.00 0.00 7.52 7.31 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 19 I 8.70 5.03 1.83 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.96 0.89 0.00 0.00 20 S 8.96 4.60 0.00 3.85 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 21 E 9.05 4.86 0.00 1.85 1.94 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 2.21 2.11 0.00 22 S 8.25 4.81 0.00 3.63 3.70 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.44 3.41 0.00 2.18 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.55 0.00 0.00 0.00 0.00 0.00 2.27 2.29 0.00 24 G 8.42 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 0.00 0.00 0.00 0.00 25 L 7.89 5.07 0.00 1.73 1.54 0.93 0.90 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 26 I 8.79 4.78 1.88 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.70 0.91 0.00 0.00 27 T 8.99 4.98 4.26 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 1.28 0.00 0.00 28 I 9.01 5.03 2.02 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 1.25 1.00 0.94 0.00 0.00 29 K 8.95 5.09 0.00 1.86 1.77 0.00 1.94 0.00 0.00 1.74 0.00 0.00 2.79 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.36 1.10 7.81 30 K 8.51 4.22 0.00 2.12 2.09 0.00 1.83 0.00 0.00 1.80 0.00 0.00 3.02 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.48 1.52 7.81 31 A 7.60 4.98 1.48 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 0.00 0.00 32 F 9.63 5.21 0.00 3.09 3.01 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 33 V 9.08 4.23 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 0.98 0.00 0.00 1.18 0.00 0.00 34 I 8.52 4.56 1.86 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.71 0.92 0.00 0.00 35 I 8.84 4.35 1.91 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.97 0.94 0.00 0.00 36 P 0.00 5.35 0.00 2.07 2.09 0.00 3.41 0.00 0.00 4.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.80 0.00 *38 Q 8.75 4.23 0.00 2.12 1.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.95 6.53 0.00 0.00 0.00 0.00 0.00 2.18 1.96 0.00 *44 P 0.00 4.18 0.00 2.08 2.06 0.00 3.91 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.96 0.00 45 V 8.39 3.71 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 0.79 0.00 0.00 0.93 0.00 0.00 46 Q 8.62 4.55 0.00 2.10 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.12 6.62 0.00 0.00 0.00 0.00 0.00 2.33 2.48 0.00 47 L 8.52 5.26 0.00 1.49 1.55 0.92 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 48 V 9.12 4.47 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.96 0.00 0.00 49 L 8.65 5.15 0.00 1.52 1.56 0.89 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 50 S 9.01 5.00 0.00 3.96 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 51 P 0.00 3.59 0.00 1.77 1.59 0.00 3.73 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.93 0.00 52 W 8.65 4.30 0.00 3.15 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 53 Q 7.73 4.03 0.00 1.78 1.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.00 6.72 0.00 0.00 0.00 0.00 0.00 1.16 1.52 0.00 54 P 0.00 4.24 0.00 2.05 2.00 0.00 3.11 0.00 0.00 3.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 1.61 0.00 55 Y 7.29 4.77 0.00 2.91 2.84 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 0.00 0.00 0.00 0.00 56 T 7.25 4.68 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 1.14 0.00 0.00 57 D 8.49 4.69 0.00 2.70 2.68 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 58 D 7.85 4.42 0.00 2.65 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.76 4.24 0.00 1.68 1.80 0.00 1.74 0.00 0.00 1.82 0.00 0.00 2.84 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.43 1.02 7.81 60 E 7.97 5.24 0.00 1.84 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.33 0.00 61 I 8.77 4.63 2.05 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.76 0.98 0.00 0.00 62 V 8.56 5.00 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 0.85 0.00 0.00 0.95 0.00 0.00 63 I 8.63 4.78 1.96 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 1.21 1.15 0.00 0.00 64 D 8.69 4.74 0.00 2.72 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.51 4.53 0.00 2.89 2.91 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 66 S 8.45 4.22 0.00 4.00 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 67 K 8.18 4.36 0.00 1.86 1.89 0.00 1.65 0.00 0.00 1.59 0.00 0.00 2.86 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.56 1.55 7.81 68 V 7.48 4.75 2.18 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 0.80 0.00 0.00 0.90 0.00 0.00 69 I 8.87 4.04 1.85 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.65 0.90 0.00 0.00 70 T 7.46 4.75 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 1.19 0.00 0.00 71 I 8.32 4.69 1.84 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.64 0.86 0.00 0.00 72 T 8.59 4.75 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 1.20 0.00 0.00 73 S 8.56 4.66 0.00 3.98 3.82 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 0.00 0.00 0.00 74 P 0.00 4.43 0.00 2.16 2.02 0.00 3.77 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.87 0.00 75 K 8.34 4.11 0.00 1.83 1.77 0.00 1.68 0.00 0.00 1.82 0.00 0.00 2.88 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.52 1.45 7.81 76 D 8.90 4.39 0.00 2.75 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 77 D 8.06 4.41 0.00 2.68 2.72 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 78 I 7.75 3.82 1.97 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.59 0.91 0.00 0.00 79 I 7.68 3.77 1.89 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.03 0.92 0.00 0.00 80 K 8.18 3.94 0.00 1.94 1.86 0.00 1.67 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.52 7.81 81 S 8.08 4.03 0.00 3.90 3.87 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 82 Y 8.15 3.83 0.00 3.12 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 83 E 8.95 3.89 0.00 2.21 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 2.41 2.60 0.00 84 S 8.05 4.18 0.00 3.76 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 85 H 7.99 4.39 0.00 3.06 2.69 0.00 5.72 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 86 T 6.92 4.38 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 1.15 0.00 0.00 87 S 8.34 4.14 0.00 3.78 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 * Residues marked with a * may have inaccurate shift predictions.