NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -2 S 4.4780 8.3349 116.7963 58.4097 64.0725 172.5411 -1 N 5.0283 9.4100 120.9074 51.1290 41.5677 172.4005 0 A 5.1308 9.2666 124.6559 50.6961 22.5462 174.9359 1 I 4.4404 8.3703 123.5777 59.4218 39.3935 175.4220 2 Q 4.2848 8.7347 128.8296 56.0271 29.8866 175.4913 3 Q 4.5524 9.1382 125.6994 54.2058 30.5108 176.9937 4 S 4.1445 8.5823 114.3880 61.2334 62.9236 174.9055 5 D 4.5561 8.0181 117.9173 53.1586 39.5839 176.8938 6 G 4.0728 8.0802 109.6670 45.5491 0.0000 176.3622 7 S 4.4049 8.1684 118.0833 57.9380 63.0969 173.3509 7 I 4.1049 7.8584 122.2833 60.7380 38.0969 175.1509 10 I 4.6475 8.8082 128.1428 59.3608 40.4014 175.1473 11 D 4.9706 8.5123 125.0704 53.9189 41.6859 178.0211 12 G 4.4128 9.3332 110.9813 48.2285 0.0000 175.6435 13 S 4.2950 8.1021 112.1241 59.2980 63.5910 174.3392 14 A 4.0066 7.9762 126.0834 52.5113 18.7039 176.1974 15 N 4.9017 8.7066 121.2209 53.1098 40.2922 175.8380 16 L 4.0965 8.9054 128.8516 58.1735 41.8522 179.9387 17 R 3.9309 8.0598 117.4358 59.2102 29.8098 178.6373 18 D 4.2316 8.3687 117.9732 57.3181 40.9148 178.5060 19 L 3.6894 7.7470 118.0946 57.7402 42.0161 178.9968 20 N 4.5982 8.3577 116.5417 56.1880 38.2480 177.5069 21 K 3.8958 7.4143 115.9560 57.2943 32.0235 177.3312 *23 F 4.5702 7.8400 114.1869 55.6096 40.3419 174.2169 24 N 4.2241 7.7983 117.6938 54.3930 37.5088 174.1284 25 W 5.0085 8.0713 115.4479 55.8392 30.8690 175.7926 26 E 4.9000 8.3645 116.2077 55.7909 29.6581 176.8685 27 L 4.2967 8.4958 118.6523 54.4879 42.6694 177.3534 28 D 4.4603 9.0933 123.4723 54.7429 41.1903 175.9606 29 T 4.5264 8.3744 115.5987 61.3525 69.5636 174.9574 30 E 4.1032 8.7540 124.4794 59.0213 29.7173 177.1917 31 D 4.8139 8.1292 115.0196 53.7729 43.3620 175.7373 32 A 4.8969 7.8558 120.1999 50.3662 21.6843 175.7087 33 R 4.3877 8.5107 119.2215 57.0726 31.6959 176.1349 34 T 5.2266 7.3958 106.6016 59.0962 73.0369 174.5652 35 F 4.3705 9.0581 123.4186 61.4846 39.2660 176.4556 36 N 4.2717 8.6783 117.2702 56.8622 38.6558 176.8859 37 G 3.6255 8.2583 106.8850 47.7127 0.0000 175.2459 38 L 3.9884 8.1601 123.0413 57.9542 42.2282 179.2196 39 I 3.6394 7.5925 119.5885 64.3893 36.8081 178.4787 40 L 4.0087 7.8939 118.7975 57.8384 41.4918 179.2446 41 E 4.0926 8.3055 117.6744 59.1018 29.4017 178.2995 42 H 4.4427 7.6284 113.7829 56.0575 29.6334 175.4842 43 L 4.5729 7.2546 120.0455 53.4964 42.7630 176.3133 44 E 4.6344 8.3425 120.1159 55.2502 30.3807 175.8851 45 E 5.1029 7.6813 118.1807 56.7735 31.1045 175.9315 46 I 3.6236 8.4650 123.0166 60.6117 38.2108 173.6473 47 P 4.4864 0.0000 0.0000 62.2974 32.3195 176.0142 48 D 4.5626 8.3604 120.0251 53.7791 41.5957 175.8760 49 E 4.1672 8.4765 121.2346 58.3424 29.8797 177.8589 50 G 4.0022 9.1911 111.4522 45.3220 0.0000 174.1446 51 T 4.0300 7.6143 117.1656 63.8124 69.5230 173.2927 52 I 4.9878 8.3062 126.2629 59.8551 39.6808 174.6706 53 C 4.8911 9.2169 123.3420 58.2614 33.2797 172.5127 54 E 5.1660 8.6546 119.5921 54.7801 31.6459 176.0566 55 I 4.3865 8.4293 124.5937 60.9493 41.1561 175.1334 56 D 4.4496 9.9021 126.1454 55.5077 38.3853 174.6787 57 G 3.9121 8.3118 104.6363 45.1667 0.0000 172.7204 58 L 4.9227 7.6924 119.5026 52.4775 45.2572 175.2262 59 L 4.8759 8.8420 125.4211 53.7398 43.6800 175.0068 60 I 5.0062 8.9413 127.7488 59.7626 40.5583 174.7420 61 T 4.9770 8.8114 123.2332 61.5867 71.4823 173.4785 62 I 4.0947 8.7991 128.7212 61.6241 37.4690 176.6046 63 L 4.4404 8.7600 127.5825 56.0285 43.3022 177.1955 64 E 4.8609 7.9429 119.1769 54.6400 33.0250 174.1815 65 V 4.7442 9.0423 127.0361 61.3063 34.2907 174.9629 66 G 4.1327 8.8394 113.3902 45.8439 0.0000 172.2265 67 D 4.2884 9.2778 119.9842 56.0500 38.7394 174.1815 68 N 3.9359 8.0417 111.3864 54.0581 35.8552 172.9618 *70 I 3.9220 7.2756 117.8100 61.1322 38.9655 176.5212 71 K 4.2953 9.0709 125.3335 58.3183 33.8092 177.0355 72 Q 5.1700 7.8723 116.7899 54.3812 33.5515 173.9583 73 A 5.1909 9.2558 123.8388 50.1825 23.2426 174.9646 74 K 4.6018 9.1067 122.7922 55.7058 33.9576 175.7993 75 V 4.8386 8.2784 125.6301 61.1227 34.4832 174.5132 76 V 4.4744 8.5280 126.9139 60.6903 34.9056 174.3374 77 K 4.2410 8.5378 127.7935 56.1421 33.1122 176.5194 78 L 4.2937 8.5635 126.2011 54.9638 41.3123 176.6107 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 4.48 0.00 3.89 3.90 0.00 0.00 0.00 0.00 0.00 0.00 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 N 9.41 5.03 0.00 2.67 2.70 0.00 0.00 6.71 6.66 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 0 A 9.27 5.13 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 1 I 8.37 4.44 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.71 0.92 0.00 0.00 2 Q 8.73 4.28 0.00 2.04 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.82 6.90 0.00 0.00 0.00 0.00 0.00 2.32 2.35 0.00 3 Q 9.14 4.55 0.00 2.21 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 6.55 0.00 0.00 0.00 0.00 0.00 2.43 2.43 0.00 4 S 8.58 4.14 0.00 3.97 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 5 D 8.02 4.56 0.00 2.80 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 6 G 8.08 4.07 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 0.00 0.00 0.00 7 S 8.17 4.40 0.00 4.11 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 7 I 7.86 4.10 1.87 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 1.30 0.90 0.91 0.00 0.00 10 I 8.81 4.65 1.79 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 1.25 1.08 0.80 0.00 0.00 11 D 8.51 4.97 0.00 2.68 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 12 G 9.33 4.41 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 S 8.10 4.29 0.00 4.03 4.04 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 14 A 7.98 4.01 1.41 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 0.00 0.00 0.00 0.00 0.00 0.00 15 N 8.71 4.90 0.00 2.78 2.85 0.00 0.00 7.22 6.66 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 16 L 8.91 4.10 0.00 1.79 1.81 1.12 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 17 R 8.06 3.93 0.00 2.03 1.97 0.00 3.14 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 1.74 0.00 18 D 8.37 4.23 0.00 2.77 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 19 L 7.75 3.69 0.00 1.87 1.82 0.98 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 20 N 8.36 4.60 0.00 2.88 2.90 0.00 0.00 6.71 7.79 0.00 0.00 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 K 7.41 3.90 0.00 1.69 1.66 0.00 1.78 0.00 0.00 1.63 0.00 0.00 2.96 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.33 1.39 7.81 *23 F 7.84 4.57 0.00 1.56 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 0.00 0.00 0.00 24 N 7.80 4.22 0.00 2.88 2.96 0.00 0.00 7.13 7.86 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 25 W 8.07 5.01 0.00 3.58 3.04 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 26 E 8.36 4.90 0.00 1.96 1.93 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 2.28 2.40 0.00 27 L 8.50 4.30 0.00 1.88 1.76 1.29 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 28 D 9.09 4.46 0.00 2.77 2.65 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 0.00 0.00 0.00 0.00 29 T 8.37 4.53 4.28 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 1.32 0.00 0.00 30 E 8.75 4.10 0.00 2.01 2.13 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 2.33 2.30 0.00 31 D 8.13 4.81 0.00 2.76 2.66 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 0.00 0.00 0.00 0.00 32 A 7.86 4.90 1.24 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 0.00 0.00 0.00 33 R 8.51 4.39 0.00 1.86 1.93 0.00 3.14 0.00 0.00 3.40 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.61 0.00 34 T 7.40 5.23 4.53 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 1.32 0.00 0.00 35 F 9.06 4.37 0.00 3.12 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 36 N 8.68 4.27 0.00 2.92 2.90 0.00 0.00 7.14 7.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 G 8.26 3.63 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 0.00 0.00 0.00 38 L 8.16 3.99 0.00 1.81 1.81 0.99 1.41 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 39 I 7.59 3.64 1.64 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 1.10 0.44 0.77 0.00 0.00 40 L 7.89 4.01 0.00 1.58 1.72 0.97 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 41 E 8.31 4.09 0.00 1.96 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 2.34 2.57 0.00 42 H 7.63 4.44 0.00 3.21 3.34 0.00 5.84 0.00 0.00 0.00 0.00 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 L 7.25 4.57 0.00 1.65 1.69 0.93 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 44 E 8.34 4.63 0.00 2.05 2.02 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 2.19 2.27 0.00 45 E 7.68 5.10 0.00 2.08 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.11 0.00 46 I 8.46 3.62 1.86 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 1.46 0.68 0.90 0.00 0.00 47 P 0.00 4.49 0.00 2.19 2.00 0.00 3.79 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 1.95 1.94 0.00 48 D 8.36 4.56 0.00 2.72 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.48 4.17 0.00 1.95 1.90 0.00 0.00 0.00 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 2.33 0.00 50 G 9.19 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.61 4.03 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 1.19 0.00 0.00 52 I 8.31 4.99 1.86 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 1.33 0.75 0.94 0.00 0.00 53 C 9.22 4.89 0.00 2.74 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 54 E 8.65 5.17 0.00 1.76 1.80 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 2.17 2.32 0.00 55 I 8.43 4.39 1.77 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.57 0.71 0.00 0.00 56 D 9.90 4.45 0.00 2.78 2.88 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 57 G 8.31 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 58 L 7.69 4.92 0.00 1.52 1.25 0.26 -0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 59 L 8.84 4.88 0.00 1.65 1.60 0.91 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 60 I 8.94 5.01 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 1.37 0.68 0.99 0.00 0.00 61 T 8.81 4.98 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 1.21 0.00 0.00 62 I 8.80 4.09 1.99 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 1.37 0.85 0.91 0.00 0.00 63 L 8.76 4.44 0.00 1.68 1.73 0.95 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 64 E 7.94 4.86 0.00 2.01 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 2.28 2.31 0.00 65 V 9.04 4.74 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 0.82 0.00 0.00 1.00 0.00 0.00 66 G 8.84 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 67 D 9.28 4.29 0.00 2.79 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 N 8.04 3.94 0.00 2.82 2.81 0.00 0.00 7.16 7.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *70 I 7.28 3.92 1.93 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.56 0.93 0.00 0.00 71 K 9.07 4.30 0.00 1.81 1.86 0.00 1.67 0.00 0.00 1.67 0.00 0.00 3.04 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.42 1.57 7.81 72 Q 7.87 5.17 0.00 1.98 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.86 0.00 0.00 0.00 0.00 0.00 2.39 2.40 0.00 73 A 9.26 5.19 1.41 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 0.00 0.00 0.00 0.00 0.00 0.00 74 K 9.11 4.60 0.00 1.85 1.69 0.00 1.58 0.00 0.00 1.58 0.00 0.00 2.78 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.40 1.38 7.81 75 V 8.28 4.84 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 0.23 0.00 0.00 0.91 0.00 0.00 76 V 8.53 4.47 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 0.77 0.00 0.00 0.90 0.00 0.00 77 K 8.54 4.24 0.00 1.79 1.68 0.00 1.69 0.00 0.00 1.68 0.00 0.00 3.05 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.45 1.50 7.81 78 L 8.56 4.29 0.00 1.63 1.52 0.87 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.