NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 P 4.3573 0.0000 0.0000 62.0530 32.6371 175.9090 6 L 3.9116 8.2333 121.5169 54.5113 42.8908 175.3416 7 T 4.4187 8.6574 118.9278 60.4697 70.9481 174.9874 8 A 3.9704 8.5014 127.2278 55.7541 18.2101 179.9657 9 E 3.9293 8.1543 116.5072 59.1533 29.5598 178.6939 10 E 3.9949 7.9823 118.8318 58.9940 29.7542 178.6469 11 L 4.1321 8.0922 119.6319 57.9947 40.6261 178.8947 12 E 3.9125 8.2748 121.0894 59.2670 29.6237 178.9267 13 R 4.0913 7.8146 116.3978 59.0642 29.4413 178.8922 14 G 3.6198 7.8709 106.2803 47.6994 0.0000 175.3234 15 Q 3.9711 7.8755 121.8468 58.8181 29.0592 178.5454 16 R 3.9002 8.1662 119.1586 59.1185 30.1609 178.5237 17 L 3.9974 8.4843 120.4966 58.3747 41.9946 179.3872 18 G 3.6904 8.1063 106.7102 47.3472 0.0000 175.4646 19 E 3.9733 8.3292 121.1077 58.9668 29.4510 179.3078 20 L 3.9465 7.9413 120.4311 58.1684 42.1971 179.0658 21 L 4.0114 8.0096 119.0099 57.6418 41.5240 179.4544 22 R 4.0439 8.2277 118.8586 59.5612 29.8201 178.7194 23 S 4.1086 7.8500 113.5604 61.6659 62.9178 176.3214 24 A 4.1284 7.9023 122.2786 55.0287 18.1533 179.3189 25 R 3.9632 8.1475 116.7871 56.9643 30.6081 178.7578 26 G 3.7621 8.3487 105.6428 47.1523 0.0000 176.9553 27 D 4.5800 8.6010 120.4951 52.5699 39.9995 176.9060 *29 S 4.3032 7.7262 121.0957 57.9175 64.1939 176.7613 *31 V 4.0271 8.3401 114.3644 63.1177 33.2485 178.0318 32 T 3.9970 7.9723 110.4974 64.6945 68.5474 176.8562 33 V 3.5912 7.8933 120.9345 65.7162 31.6203 177.9114 34 A 3.9972 7.9878 120.0769 55.0603 18.1678 179.2371 35 F 4.0577 8.3937 119.1860 61.6628 39.3170 177.2269 36 D 4.2910 8.2649 117.0087 56.8517 40.6852 178.0125 37 A 4.2334 8.1376 120.2712 52.0559 18.9007 177.3520 38 G 3.6175 7.5911 105.4167 46.8417 0.0000 173.0923 39 I 4.6266 7.5562 111.5727 57.7412 40.9807 175.3714 40 S 4.4826 8.1823 115.1075 57.7409 65.2277 175.1254 41 V 3.6009 8.3358 122.4822 66.3154 31.2070 178.1961 42 E 3.9777 8.1549 117.7706 59.7064 29.2788 179.3181 43 T 3.8443 7.9728 115.5973 66.5830 68.4762 176.4284 44 L 3.9255 8.0236 122.2407 58.1111 42.0501 178.9628 45 R 3.8741 8.4242 118.9975 59.4645 29.9663 178.6889 46 K 3.9994 8.2227 118.3076 59.4063 32.0037 179.5253 47 I 3.6940 8.0852 120.3637 64.5652 36.5868 178.3587 48 E 4.2031 8.5674 119.9484 59.0548 29.0490 178.5374 49 T 4.4659 7.7975 107.1579 60.9878 69.3499 175.2543 50 G 3.8502 7.7840 109.5934 46.8415 0.0000 174.7394 51 R 4.2183 8.2039 117.3853 55.9685 30.5547 176.2101 52 I 4.2021 7.4330 118.9054 59.0142 38.9680 174.7191 53 A 4.1707 8.8912 131.5982 55.0519 18.2914 177.7113 54 T 4.5402 7.3944 106.1494 58.5869 68.9607 171.2965 55 P 4.3268 0.0000 0.0000 63.0283 32.4493 177.4113 56 A 4.2472 8.3456 122.2479 51.5197 20.3226 178.2303 57 F 3.9015 8.8393 125.8178 61.7871 39.4568 177.9618 58 F 4.2679 8.0642 116.0904 60.2172 38.7102 177.9220 59 T 3.8692 7.8201 115.4431 66.7387 68.4547 176.6436 60 I 3.6264 7.6503 121.4711 64.1497 37.0091 178.2421 61 A 3.7389 7.8764 121.7941 55.0682 18.1534 179.6129 62 A 3.8682 7.9402 119.0858 55.2382 18.4537 180.0487 63 V 3.4664 7.7615 116.5685 66.0291 31.6088 177.8875 64 A 3.9459 8.3686 120.9093 55.1908 18.0430 179.3912 65 R 3.8005 8.1046 117.1621 59.8219 29.9423 178.9080 66 V 3.6252 7.5117 116.2520 65.4783 31.5924 176.9570 67 L 4.3485 7.8461 115.7755 53.4773 42.3492 175.6582 68 D 4.3766 7.7277 117.3381 55.6662 39.8105 173.2337 69 L 4.7669 7.7866 116.8713 52.5591 44.7356 177.3763 70 S 4.3300 8.4049 116.3861 57.9214 63.5644 175.2553 71 L 4.0130 8.6067 129.2585 58.0003 41.4977 179.2405 72 D 4.4012 8.0864 118.4920 57.3286 40.6373 178.3253 73 D 4.3357 7.9364 119.3166 57.3080 40.8904 178.6691 74 V 3.6236 7.9078 118.5388 66.2500 31.4939 177.8227 75 A 3.9939 8.3841 120.2887 55.2673 17.7285 179.4864 76 A 4.1909 8.1837 119.0646 54.8364 18.4827 179.5155 77 V 4.3859 7.4764 110.8513 61.6759 32.0933 178.9466 78 V 3.6185 7.6971 112.4908 64.5038 31.5290 178.0672 79 T 3.9483 7.5652 107.3062 62.9591 68.9965 175.1554 80 F 4.8269 7.6851 116.9189 56.2879 40.9756 176.2336 81 G 4.0625 8.3104 106.1429 44.5055 0.0000 171.3165 82 P 4.5718 0.0000 0.0000 61.7093 32.4383 176.3375 83 V 3.9440 7.9757 111.5711 61.1398 32.2629 176.6634 84 S 4.2750 8.3689 115.3590 58.5465 62.5257 173.7561 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 5 P 0.00 4.36 0.00 2.19 2.12 0.00 3.73 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.96 0.00 6 L 8.23 3.91 0.00 1.68 1.60 0.96 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 7 T 8.66 4.42 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 1.31 0.00 0.00 8 A 8.50 3.97 1.32 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 9 E 8.15 3.93 0.00 2.00 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 2.33 2.31 0.00 10 E 7.98 3.99 0.00 2.29 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 2.37 2.34 0.00 11 L 8.09 4.13 0.00 1.87 1.91 0.92 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 12 E 8.27 3.91 0.00 2.18 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 0.00 2.30 2.32 0.00 13 R 7.81 4.09 0.00 2.10 2.22 0.00 3.10 0.00 0.00 3.18 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.61 0.00 14 G 7.87 3.62 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 0.00 0.00 0.00 15 Q 7.88 3.97 0.00 2.14 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.75 0.00 0.00 0.00 0.00 0.00 2.49 2.40 0.00 16 R 8.17 3.90 0.00 2.03 1.97 0.00 3.31 0.00 0.00 3.11 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.87 0.00 17 L 8.48 4.00 0.00 1.77 1.88 0.91 1.00 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 18 G 8.11 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 E 8.33 3.97 0.00 2.24 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 2.33 2.47 0.00 20 L 7.94 3.95 0.00 1.89 1.84 0.93 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 21 L 8.01 4.01 0.00 1.87 1.69 0.90 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 22 R 8.23 4.04 0.00 1.97 2.14 0.00 3.15 0.00 0.00 3.27 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.72 0.00 23 S 7.85 4.11 0.00 4.17 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 24 A 7.90 4.13 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 25 R 8.15 3.96 0.00 1.83 2.14 0.00 3.43 0.00 0.00 3.23 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.65 0.00 26 G 8.35 3.76 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 0.00 0.00 0.00 27 D 8.60 4.58 0.00 2.68 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 S 7.73 4.30 0.00 4.02 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 *31 V 8.34 4.03 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 1.01 0.00 0.00 0.94 0.00 0.00 32 T 7.97 4.00 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 1.20 0.00 0.00 33 V 7.89 3.59 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 1.01 0.00 0.00 0.99 0.00 0.00 34 A 7.99 4.00 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 35 F 8.39 4.06 0.00 3.27 3.27 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 36 D 8.26 4.29 0.00 2.84 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 37 A 8.14 4.23 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 38 G 7.59 3.62 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 0.00 0.00 0.00 39 I 7.56 4.63 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 1.35 0.78 0.90 0.00 0.00 40 S 8.18 4.48 0.00 4.08 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 41 V 8.34 3.60 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 1.09 0.00 0.00 0.95 0.00 0.00 42 E 8.15 3.98 0.00 2.10 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 2.41 2.47 0.00 43 T 7.97 3.84 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 1.21 0.00 0.00 44 L 8.02 3.93 0.00 1.77 1.81 0.92 0.78 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 45 R 8.42 3.87 0.00 2.13 2.00 0.00 3.15 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.68 0.00 46 K 8.22 4.00 0.00 1.99 1.84 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.46 1.65 7.81 47 I 8.09 3.69 1.99 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 0.72 0.90 0.00 0.00 48 E 8.57 4.20 0.00 2.12 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 2.33 2.52 0.00 49 T 7.80 4.47 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 1.24 0.00 0.00 50 G 7.78 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 R 8.20 4.22 0.00 1.80 1.98 0.00 3.32 0.00 0.00 3.15 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.70 0.00 52 I 7.43 4.20 1.87 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 1.41 0.88 0.91 0.00 0.00 53 A 8.89 4.17 nan 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.39 4.54 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 1.21 0.00 0.00 55 P 0.00 4.33 0.00 2.19 2.09 0.00 3.76 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.96 0.00 56 A 8.35 4.25 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.84 3.90 0.00 2.96 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 58 F 8.06 4.27 0.00 3.18 2.96 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 0.00 0.00 0.00 59 T 7.82 3.87 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 1.20 0.00 0.00 60 I 7.65 3.63 1.69 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 1.62 0.75 0.84 0.00 0.00 61 A 7.88 3.74 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 A 7.94 3.87 1.42 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 0.00 0.00 0.00 63 V 7.76 3.47 2.05 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 0.99 0.00 0.00 0.93 0.00 0.00 64 A 8.37 3.95 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 65 R 8.10 3.80 0.00 1.98 2.10 0.00 3.09 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.65 0.00 66 V 7.51 3.63 2.20 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 0.91 0.00 0.00 0.93 0.00 0.00 67 L 7.85 4.35 0.00 1.70 1.68 0.98 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 68 D 7.73 4.38 0.00 2.73 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 69 L 7.79 4.77 0.00 1.64 1.53 0.92 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 70 S 8.40 4.33 0.00 3.90 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 71 L 8.61 4.01 0.00 1.76 1.75 0.84 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 72 D 8.09 4.40 0.00 2.71 2.75 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 73 D 7.94 4.34 0.00 2.87 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 74 V 7.91 3.62 2.23 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 1.00 0.00 0.00 0.99 0.00 0.00 75 A 8.38 3.99 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.18 4.19 1.53 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 0.00 0.00 77 V 7.48 4.39 2.23 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 1.14 0.00 0.00 0.96 0.00 0.00 78 V 7.70 3.62 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 0.76 0.00 0.00 0.98 0.00 0.00 79 T 7.57 3.95 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 80 F 7.69 4.83 0.00 3.24 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 81 G 8.31 4.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.57 0.00 2.21 2.11 0.00 3.79 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 83 V 7.98 3.94 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 0.69 0.00 0.00 0.94 0.00 0.00 84 S 8.37 4.27 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.