NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.3594 8.3301 116.7962 58.4082 64.7339 172.0902 3 A 4.5973 7.8905 122.4396 49.9828 21.7397 175.9693 4 T 4.0676 8.6850 119.2247 66.3582 69.4861 175.6056 5 R 3.9053 8.0306 120.3374 59.3383 30.1150 178.1729 6 A 3.9874 7.6224 119.4763 55.2806 18.2709 179.3601 7 N 4.4978 8.0796 115.8268 55.7419 38.7327 177.3983 8 K 4.0233 8.0453 120.6378 59.4778 32.3164 178.3915 9 D 4.3643 8.1330 118.2508 57.5422 41.2452 178.3143 10 I 3.8774 7.8720 120.3177 64.2590 37.0631 178.1329 11 F 4.1611 8.9313 121.7408 61.8944 39.1042 177.2754 12 T 4.0468 8.0489 113.7689 66.6418 68.3106 176.2616 13 L 4.1793 7.8892 120.0079 58.0173 41.8237 179.4425 14 F 4.0751 8.4850 115.8448 58.7708 39.9699 176.3609 15 D 4.5965 7.5096 118.9015 52.9683 39.0392 175.2474 16 K 4.4058 7.8253 119.2413 55.7113 32.5844 177.5706 17 K 4.2885 8.0650 119.4467 56.2371 34.0068 176.5950 18 G 3.8013 8.4486 106.3911 46.7231 0.0000 173.3687 19 Q 4.4286 8.3106 118.7363 54.5992 30.5953 174.8414 20 G 3.8794 9.3436 105.0384 46.7553 0.0000 173.3315 21 A 5.0604 8.0565 117.4115 50.9940 21.9358 177.0586 22 I 4.2289 7.9671 116.5064 59.4991 39.7853 175.6141 23 A 4.5966 8.3813 125.1850 52.0199 19.4573 178.4697 24 K 4.1485 8.4343 117.1647 58.0112 32.1998 178.1533 25 D 4.6526 7.9667 117.7562 55.0491 40.9087 176.7468 26 S 4.7794 7.7017 114.7475 58.1362 63.9437 175.7171 27 L 3.8890 8.0236 121.7434 58.1488 41.1941 179.3817 28 G 3.6685 8.0123 104.5236 48.0199 0.0000 174.8367 29 D 4.4932 7.7633 120.0537 56.5649 40.8150 177.2541 30 Y 3.9208 7.7756 119.5861 59.6237 39.1035 177.2808 31 L 4.2124 7.9206 119.6114 57.7121 41.3814 179.4995 32 R 4.6760 8.1263 119.1751 58.6732 29.8449 178.7368 33 A 4.1321 7.3305 118.9170 53.8238 18.4353 178.5100 34 I 4.0342 7.6878 108.6156 60.4552 38.6805 175.2806 35 G 3.1732 6.5938 108.6939 45.2186 0.0000 173.3700 36 Y 4.8215 8.1623 120.2271 57.0372 39.5967 175.5083 37 N 5.0927 8.4928 120.2908 51.8726 39.4941 172.1702 38 P 4.5969 0.0000 0.0000 62.3554 33.8278 175.3914 39 T 4.7366 7.9848 107.4684 59.5861 73.1416 173.6532 40 N 4.3172 8.6029 117.8955 56.9482 38.8260 176.1835 41 Q 3.7545 8.0465 120.4458 59.0741 29.1888 177.9825 42 L 3.9526 7.5244 121.0848 57.9011 42.2424 179.0818 43 V 3.5646 8.2696 118.5844 66.2067 31.5478 178.1303 44 Q 4.0227 8.9101 118.9536 59.0397 28.6450 178.3893 45 D 4.3914 8.1244 120.2289 57.1995 40.6341 178.6360 46 I 3.9698 7.4758 111.7903 63.4478 38.0774 177.5566 47 I 3.9791 7.5097 121.9295 63.7678 36.9552 177.5839 48 N 4.2339 8.3313 118.2810 56.3895 38.6374 176.9320 49 A 4.3110 7.5166 119.5684 52.4028 18.6675 176.4087 50 D 4.7173 8.2356 118.6602 52.0133 42.0990 176.8285 51 S 3.8330 8.7721 122.1926 60.9133 62.6404 174.9403 52 S 4.3904 8.6900 114.3412 59.9865 62.5790 174.7178 53 L 4.3670 7.8330 118.2968 55.3208 42.3316 178.2894 54 R 4.0033 8.6547 119.8213 59.0637 29.8958 176.8797 55 D 4.8913 7.8199 113.4413 53.5882 42.0883 175.4415 56 A 4.1579 7.5390 123.2989 52.2051 19.2439 178.8211 57 S 4.4621 8.8532 118.2338 61.0271 64.3772 174.5479 58 S 5.4450 7.5958 114.3074 55.9893 65.7062 173.7272 59 L 4.3345 8.6864 125.4403 54.7286 42.8159 177.3057 60 T 5.2867 8.4285 112.7641 59.9201 70.2429 175.3369 61 L 2.0000 7.9660 122.6459 57.7673 41.5819 178.6340 62 D 4.1128 7.6567 117.2518 57.0367 40.9361 178.2781 63 Q 4.0853 7.6446 118.6533 58.8698 28.7133 178.5232 64 I 3.6415 7.4935 120.3691 64.6712 37.2048 178.2342 65 T 3.9477 7.4620 116.2598 66.6714 68.4057 176.0846 66 G 3.7965 7.7764 107.8214 46.6477 0.0000 174.1151 67 L 4.5096 8.4126 120.7665 54.9527 42.5781 177.2945 68 I 3.9098 7.4133 118.3853 63.7152 38.2132 177.1298 69 E 3.9594 7.8900 119.3935 59.4297 29.3296 178.9860 70 V 3.5906 7.7782 116.6930 65.5772 31.9096 176.1547 71 N 5.1030 7.4322 115.8465 52.3138 39.1505 176.6968 72 E 4.0608 8.0749 123.0609 58.6931 29.5964 178.6434 73 K 3.9604 7.9412 118.0307 59.4601 32.1480 179.1014 74 E 3.9479 7.9995 117.3712 59.4382 29.7408 178.9199 75 L 3.7968 7.8369 120.1729 57.3818 41.3280 179.0066 76 D 4.6904 7.9902 116.6606 57.2829 41.2563 177.7826 77 A 4.1944 7.8569 120.2842 54.2713 18.4054 178.9682 78 T 3.8709 7.7947 110.6923 65.6515 68.6182 174.9052 *79 T 4.1352 7.7822 116.8951 60.8140 69.2857 176.3575 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 S 8.33 4.36 0.00 3.94 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 3 A 7.89 4.60 1.22 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 0.00 0.00 0.00 4 T 8.69 4.07 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 5 R 8.03 3.91 0.00 1.88 1.93 0.00 3.19 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 1.71 1.71 0.00 6 A 7.62 3.99 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 7 N 8.08 4.50 0.00 3.03 3.11 0.00 0.00 7.34 8.34 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 8 K 8.05 4.02 0.00 1.94 2.03 0.00 1.59 0.00 0.00 1.58 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.56 7.81 9 D 8.13 4.36 0.00 2.81 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 10 I 7.87 3.88 1.69 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.89 0.68 0.00 0.00 11 F 8.93 4.16 0.00 3.42 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 12 T 8.05 4.05 4.38 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 1.29 0.00 0.00 13 L 7.89 4.18 0.00 2.12 1.83 1.08 0.91 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 14 F 8.48 4.08 0.00 3.19 3.08 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 15 D 7.51 4.60 0.00 2.43 2.67 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 16 K 7.83 4.41 0.00 1.74 1.77 0.00 1.68 0.00 0.00 1.68 0.00 0.00 2.91 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.35 1.56 7.81 17 K 8.06 4.29 0.00 1.84 1.90 0.00 1.59 0.00 0.00 1.87 0.00 0.00 3.17 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.50 1.46 7.81 18 G 8.45 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 19 Q 8.31 4.43 0.00 1.99 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.54 0.00 0.00 0.00 0.00 0.00 2.25 2.40 0.00 20 G 9.34 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 0.00 0.00 0.00 21 A 8.06 5.06 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 22 I 7.97 4.23 1.71 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.50 0.03 0.00 0.00 23 A 8.38 4.60 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 24 K 8.43 4.15 0.00 1.89 1.87 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.14 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.61 7.81 25 D 7.97 4.65 0.00 2.69 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 S 7.70 4.78 0.00 4.07 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 27 L 8.02 3.89 0.00 1.73 1.73 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 28 G 8.01 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 0.00 0.00 0.00 29 D 7.76 4.49 0.00 2.71 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 30 Y 7.78 3.92 0.00 2.59 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 31 L 7.92 4.21 0.00 1.95 1.88 0.97 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 32 R 8.13 4.68 0.00 1.83 1.98 0.00 3.17 0.00 0.00 3.29 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.69 0.00 33 A 7.33 4.13 1.29 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 34 I 7.69 4.03 1.73 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.48 0.30 0.00 0.00 35 G 6.59 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 0.00 0.00 0.00 36 Y 8.16 4.82 0.00 3.16 2.81 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 0.00 0.00 0.00 0.00 37 N 8.49 5.09 0.00 2.68 2.76 0.00 0.00 7.07 8.03 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 38 P 0.00 4.60 0.00 2.18 2.09 0.00 3.85 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 2.02 1.96 0.00 39 T 7.98 4.74 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 40 N 8.60 4.32 0.00 2.78 2.86 0.00 0.00 6.52 7.13 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 41 Q 8.05 3.75 0.00 2.16 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.70 0.00 0.00 0.00 0.00 0.00 2.54 2.42 0.00 42 L 7.52 3.95 0.00 1.74 1.73 0.90 0.80 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 43 V 8.27 3.56 2.22 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 0.94 0.00 0.00 0.97 0.00 0.00 44 Q 8.91 4.02 0.00 2.11 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.58 0.00 0.00 0.00 0.00 0.00 2.48 2.74 0.00 45 D 8.12 4.39 0.00 2.94 2.70 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 46 I 7.48 3.97 1.84 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.51 0.93 0.00 0.00 47 I 7.51 3.98 2.03 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 1.51 0.90 0.96 0.00 0.00 48 N 8.33 4.23 0.00 2.81 2.90 0.00 0.00 7.41 7.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 A 7.52 4.31 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.24 4.72 0.00 2.61 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 51 S 8.77 3.83 0.00 3.86 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 52 S 8.69 4.39 0.00 3.82 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 53 L 7.83 4.37 0.00 1.73 1.67 0.91 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 54 R 8.65 4.00 0.00 1.83 1.96 0.00 3.23 0.00 0.00 3.21 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.62 0.00 55 D 7.82 4.89 0.00 2.65 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 56 A 7.54 4.16 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 57 S 8.85 4.46 0.00 3.92 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 58 S 7.60 5.44 0.00 3.75 3.81 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 0.00 0.00 0.00 0.00 59 L 8.69 4.33 0.00 1.67 1.65 0.88 0.67 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 60 T 8.43 5.29 4.23 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 1.28 0.00 0.00 61 L 7.97 2.00 0.00 0.72 1.30 0.60 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 62 D 7.66 4.11 0.00 2.60 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 63 Q 7.64 4.09 0.00 2.25 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.78 0.00 0.00 0.00 0.00 0.00 2.33 2.52 0.00 64 I 7.49 3.64 1.79 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.70 0.77 0.00 0.00 65 T 7.46 3.95 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 1.20 0.00 0.00 66 G 7.78 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 67 L 8.41 4.51 0.00 1.61 1.70 0.90 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 68 I 7.41 3.91 1.97 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.53 1.18 0.00 0.00 69 E 7.89 3.96 0.00 2.12 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 2.34 0.00 70 V 7.78 3.59 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 0.83 0.00 0.00 0.90 0.00 0.00 71 N 7.43 5.10 0.00 3.08 2.72 0.00 0.00 6.30 7.50 0.00 0.00 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 E 8.07 4.06 0.00 2.20 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.33 0.00 73 K 7.94 3.96 0.00 1.83 1.84 0.00 1.72 0.00 0.00 1.87 0.00 0.00 3.01 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.54 1.50 7.81 74 E 8.00 3.95 0.00 2.15 2.17 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 2.34 2.29 0.00 75 L 7.84 3.80 0.00 1.06 0.13 0.54 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 76 D 7.99 4.69 0.00 3.01 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 77 A 7.86 4.19 1.39 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 0.00 0.00 0.00 78 T 7.79 3.87 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 1.30 0.00 0.00 *79 T 7.78 4.14 4.24 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 0.00 0.00 0.00 1.25 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.