NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 9 D 4.5899 8.3531 120.1916 54.2415 42.2621 173.9607 10 G 3.8900 8.3299 108.9761 43.9592 0.0000 172.7863 11 S 4.2460 8.1599 114.3471 57.4852 64.8282 171.8611 12 V 4.1753 8.0323 121.9664 60.7498 33.1151 175.2809 13 A 4.2210 8.8673 130.8663 50.7343 18.9736 174.6747 14 P 4.3571 0.0000 0.0000 64.3500 31.5313 176.2119 15 G 4.0345 9.0557 110.8022 45.3972 0.0000 173.6329 16 Q 4.3566 7.7108 117.7025 54.9373 29.8727 175.1272 17 L 4.6576 7.8685 119.8481 52.7859 43.9444 176.4019 18 D 4.5295 8.0389 120.1044 54.4654 41.4541 177.3614 19 D 4.2043 8.3509 120.4742 56.4901 41.4883 176.3480 20 Y 5.0131 7.9666 115.0810 56.3925 42.7992 174.1355 21 Y 4.4419 8.9582 118.9869 57.2408 39.5553 175.1812 22 G 4.3426 8.9948 110.7803 44.4372 0.0000 171.9014 23 F 5.5696 9.0242 123.0020 55.6671 41.1876 174.6715 24 W 4.9142 9.8455 125.0056 54.9136 31.5334 176.6559 25 S 5.0893 8.5543 118.9165 57.8383 64.4116 174.1248 26 S 4.7161 8.3457 109.4350 57.2761 65.6184 174.8698 27 G 3.7775 8.0385 111.7492 46.8082 0.0000 177.0446 28 Q 4.1979 8.8576 122.3161 57.9875 28.4008 177.6824 29 S 4.1592 8.0953 115.0526 59.6707 63.1377 175.3066 30 G 4.1326 8.6479 108.0677 45.7879 0.0000 172.3364 31 E 4.9306 8.2488 116.8529 54.4240 32.8681 174.5794 32 M 4.9047 8.7617 119.5000 53.9017 34.8853 174.6053 33 R 5.1569 9.1205 123.8319 54.4864 34.1498 174.5960 34 I 4.8912 8.6759 122.9614 59.6660 39.8691 174.9418 35 L 4.9424 8.9699 126.4894 52.7404 45.8196 175.2692 36 G 4.3249 8.4534 107.3385 43.8851 0.0000 172.6700 37 I 4.9875 8.5471 125.4810 58.7215 39.9585 174.4639 38 P 4.8143 0.0000 0.0000 62.8068 31.6471 177.0894 39 S 4.1718 8.1969 115.3020 60.0787 62.9960 175.0129 40 M 3.0200 8.3283 118.5445 55.8958 29.8627 176.5880 41 R 4.1853 7.3810 117.7854 55.5991 31.8830 175.4104 42 E 4.2170 8.4510 123.8674 55.8091 29.4996 175.9843 43 L 4.2966 8.7593 128.4395 57.3712 42.7174 176.7476 44 M 4.5606 7.4995 115.3475 54.7530 35.6797 173.4547 45 R 4.9442 8.5986 121.5730 54.2792 33.2865 175.2831 46 V 4.2501 8.8122 124.4421 60.0993 33.5522 172.9345 47 P 4.1518 0.0000 0.0000 63.1409 31.4241 174.8659 48 V 3.7679 8.2519 120.9176 62.9956 32.3986 175.5852 49 F 5.2404 8.9403 119.9659 57.3813 40.1022 175.3020 50 N 4.8414 8.2125 116.1629 51.3881 38.9876 174.3899 51 R 4.4387 8.4222 119.6105 55.2802 30.5671 175.4520 52 C 4.4987 8.9777 127.5815 57.7907 31.3217 173.8740 53 S 4.1137 8.8017 122.9699 61.3413 62.3639 175.5545 54 A 4.1442 8.1467 122.3380 55.2584 18.2665 178.3900 55 T 4.1972 7.9495 102.9677 62.0552 69.7713 175.8261 56 G 3.9424 8.4220 111.2691 44.6265 0.0000 172.9194 57 W 4.2362 7.9185 131.3493 58.5888 30.8703 176.3935 58 G 3.9831 8.3468 114.3966 45.4223 0.0000 174.1794 59 Q 4.3896 8.1452 114.9781 55.6087 30.6433 176.7409 60 T 4.0530 7.5941 108.9474 61.5016 70.8512 174.9477 61 N 4.2718 8.6039 119.9394 56.4698 38.7727 177.6506 62 E 3.9682 8.0517 120.0355 59.2577 29.6398 179.2563 63 S 3.5534 7.6593 114.5311 60.8140 62.9936 176.5604 64 V 3.4081 7.6926 122.0156 65.7745 31.3390 177.8688 65 R 3.8353 7.8174 118.2708 59.6308 29.6567 178.5647 66 I 3.7494 7.0073 117.2746 64.5855 37.1285 177.8943 67 H 4.3287 7.8684 116.1689 58.9646 29.0022 177.4227 68 E 4.1774 8.6371 119.8418 57.8871 29.1253 178.8861 69 R 3.8421 7.3672 119.3687 59.3751 30.0087 177.0373 70 T 4.4887 7.6591 103.1178 61.1052 69.2460 173.6913 71 M 4.0618 7.7379 122.7811 56.0488 32.7652 176.3259 72 S 4.3256 8.4168 120.2021 58.1870 64.5668 174.5528 *860 E 4.3278 8.5387 119.9489 56.7152 31.4681 178.7929 861 R 3.9651 7.9485 117.3345 59.5223 30.0409 179.0369 862 T 3.9471 7.8931 115.3937 66.5110 68.4899 176.6077 863 K 3.9398 8.2516 121.5800 59.5427 32.1991 179.0365 864 K 4.0208 8.3394 118.8408 59.1927 32.0345 179.1127 865 F 4.0929 8.4764 121.0693 61.4193 39.2977 177.1576 866 L 3.8021 8.3341 118.5520 57.6084 41.3773 179.3658 867 A 3.9026 8.0501 120.4575 55.1243 18.1600 179.4087 868 A 4.0907 7.7921 117.3330 53.9475 18.3565 177.8981 869 N 4.6170 6.9302 112.4090 52.4536 38.8911 174.8862 870 G 3.9307 7.9151 105.1944 46.5287 0.0000 174.3131 871 K 4.6332 8.1166 117.4268 54.2402 35.6674 176.4163 872 R 4.3026 8.5827 121.3932 57.5009 31.0588 176.2731 873 I 4.2080 7.3492 114.6044 60.9978 37.6939 174.5912 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 9 D 8.35 4.59 0.00 2.64 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 G 8.33 3.89 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 0.00 0.00 0.00 0.00 0.00 0.00 11 S 8.16 4.25 0.00 3.97 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 12 V 8.03 4.18 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 0.84 0.00 0.00 1.00 0.00 0.00 13 A 8.87 4.22 1.27 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 0.00 0.00 0.00 14 P 0.00 4.36 0.00 2.17 2.07 0.00 3.71 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.95 0.00 15 G 9.06 4.03 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 0.00 0.00 0.00 0.00 0.00 0.00 16 Q 7.71 4.36 0.00 2.15 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.66 0.00 0.00 0.00 0.00 0.00 2.33 2.37 0.00 17 L 7.87 4.66 0.00 1.52 1.45 0.87 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 18 D 8.04 4.53 0.00 2.59 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 19 D 8.35 4.20 0.00 2.41 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 0.00 0.00 0.00 20 Y 7.97 5.01 0.00 2.91 2.80 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 21 Y 8.96 4.44 0.00 2.79 2.31 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 22 G 8.99 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 9.02 5.57 0.00 3.04 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 24 W 9.85 4.91 0.00 3.32 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.55 5.09 0.00 3.91 3.89 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 0.00 0.00 0.00 26 S 8.35 4.72 0.00 4.04 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 27 G 8.04 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 Q 8.86 4.20 0.00 2.20 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.07 7.06 0.00 0.00 0.00 0.00 0.00 2.36 2.36 0.00 29 S 8.10 4.16 0.00 4.12 4.02 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 G 8.65 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 31 E 8.25 4.93 0.00 2.06 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 2.24 2.24 0.00 32 M 8.76 4.90 0.00 2.06 1.90 0.00 0.00 0.00 0.00 0.00 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.65 0.00 33 R 9.12 5.16 0.00 1.88 1.75 0.00 3.21 0.00 0.00 3.31 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.63 0.00 34 I 8.68 4.89 1.90 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.94 0.94 0.00 0.00 35 L 8.97 4.94 0.00 1.09 1.21 -0.44 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 36 G 8.45 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 I 8.55 4.99 2.08 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.11 1.03 0.00 0.00 38 P 0.00 4.81 0.00 2.20 2.21 0.00 3.76 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.97 0.00 39 S 8.20 4.17 0.00 3.96 4.03 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 0.00 0.00 0.00 40 M 8.33 3.02 0.00 2.05 2.16 0.00 0.00 0.00 0.00 0.00 2.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.85 0.00 41 R 7.38 4.19 0.00 1.67 1.74 0.00 3.05 0.00 0.00 3.04 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.65 0.00 42 E 8.45 4.22 0.00 1.82 1.77 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 2.18 2.20 0.00 43 L 8.76 4.30 0.00 1.50 1.67 0.78 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 44 M 7.50 4.56 0.00 2.11 1.85 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.59 0.00 45 R 8.60 4.94 0.00 1.67 1.89 0.00 3.20 0.00 0.00 3.30 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.62 0.00 46 V 8.81 4.25 1.99 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 0.83 0.00 0.00 0.91 0.00 0.00 47 P 0.00 4.15 0.00 1.71 1.93 0.00 3.44 0.00 0.00 3.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.84 0.00 48 V 8.25 3.77 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 0.61 0.00 0.00 49 F 8.94 5.24 0.00 3.07 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 N 8.21 4.84 0.00 2.92 3.11 0.00 0.00 5.98 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 51 R 8.42 4.44 0.00 1.83 1.96 0.00 3.52 0.00 0.00 3.17 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.72 0.00 52 C 8.98 4.50 0.00 3.10 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.80 4.11 0.00 3.90 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 54 A 8.15 4.14 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 55 T 7.95 4.20 4.33 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 0.00 0.00 0.00 1.24 0.00 0.00 56 G 8.42 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 57 W 7.92 4.24 0.00 3.43 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 58 G 8.35 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 59 Q 8.15 4.39 0.00 2.07 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.85 0.00 0.00 0.00 0.00 0.00 2.39 2.25 0.00 60 T 7.59 4.05 4.39 0.00 0.00 0.00 0.00 0.00 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 61 N 8.60 4.27 0.00 2.76 2.88 0.00 0.00 6.96 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 62 E 8.05 3.97 0.00 2.04 2.00 0.00 0.00 0.00 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 2.42 0.00 63 S 7.66 3.55 0.00 2.72 3.44 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.69 3.41 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 1.07 0.00 0.00 0.89 0.00 0.00 65 R 7.82 3.84 0.00 1.97 2.04 0.00 3.14 0.00 0.00 3.15 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 66 I 7.01 3.75 1.87 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.73 1.00 0.00 0.00 67 H 7.87 4.33 0.00 3.23 3.33 0.00 5.65 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 E 8.64 4.18 0.00 1.99 1.99 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 2.33 2.45 0.00 69 R 7.37 3.84 0.00 1.94 2.02 0.00 3.23 0.00 0.00 3.29 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.63 0.00 70 T 7.66 4.49 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 1.23 0.00 0.00 71 M 7.74 4.06 0.00 2.06 2.06 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.66 2.52 0.00 72 S 8.42 4.33 0.00 4.06 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 *860 E 8.54 4.33 0.00 2.09 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.35 0.00 861 R 7.95 3.97 0.00 1.86 1.99 0.00 3.13 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.73 0.00 862 T 7.89 3.95 4.42 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 1.29 0.00 0.00 863 K 8.25 3.94 0.00 1.93 2.00 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.49 7.81 864 K 8.34 4.02 0.00 2.03 1.87 0.00 1.75 0.00 0.00 1.59 0.00 0.00 2.91 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.47 1.69 7.81 865 F 8.48 4.09 0.00 3.16 3.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 866 L 8.33 3.80 0.00 1.72 1.86 1.03 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 867 A 8.05 3.90 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 0.00 868 A 7.79 4.09 1.25 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 0.00 869 N 6.93 4.62 0.00 2.43 2.60 0.00 0.00 6.94 7.53 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 0.00 870 G 7.92 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 871 K 8.12 4.63 0.00 1.63 1.82 0.00 1.66 0.00 0.00 1.58 0.00 0.00 2.94 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.33 1.45 7.81 872 R 8.58 4.30 0.00 1.73 1.90 0.00 3.15 0.00 0.00 3.23 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.57 0.00 873 I 7.35 4.21 1.74 0.00 0.00 0.51 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 0.74 0.85 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.