NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 56 D 4.5010 8.3649 120.5119 54.0979 42.1315 175.3398 57 D 4.2425 8.3261 124.0059 52.8159 41.8160 175.2695 58 F 4.6323 9.0190 120.8340 57.7682 40.7755 175.0742 59 R 4.7604 8.9249 122.3409 53.7996 33.7970 175.1627 60 V 3.8357 8.2055 120.0466 64.3368 31.8584 176.2684 61 G 4.1397 9.1678 115.9512 45.2034 0.0000 173.6489 62 E 4.3205 8.0991 119.9500 55.9825 30.8293 176.3058 63 R 3.8103 8.6366 124.7384 56.4048 30.6471 175.7691 64 V 4.8701 8.4343 119.0597 59.4306 37.0726 174.6633 65 W 4.8963 9.0020 121.9247 54.7671 31.8501 175.4073 66 V 3.8627 8.9984 126.9891 63.2752 31.8010 176.1533 67 N 4.0440 9.4335 123.9533 53.9022 36.7284 175.5564 68 G 4.2105 8.5361 106.8955 45.3095 0.0000 174.5773 69 N 5.0431 8.0559 113.5694 51.7193 39.0568 174.1059 70 K 4.5725 8.1711 119.7342 53.8415 33.7862 173.9534 71 P 3.5743 0.0000 0.0000 62.4486 32.7293 176.3271 72 G 4.1584 7.1299 106.6975 46.3946 0.0000 171.5076 73 F 5.2678 8.1983 117.4241 55.3889 43.1545 175.0003 74 I 4.1600 8.6337 123.9373 61.6383 37.3808 176.5075 75 Q 4.7352 8.9664 125.1975 55.7553 31.2419 175.6642 76 F 4.9582 7.6699 120.3002 56.7041 43.4342 173.7365 77 L 4.5423 7.1807 125.0535 54.9039 44.2554 175.2070 78 G 3.7103 7.6007 113.5296 45.3059 0.0000 170.4296 79 E 4.8971 8.8200 119.4018 55.8129 30.6218 175.4274 80 T 4.5998 7.9706 110.6464 59.9181 71.7530 173.6978 81 Q 4.2795 8.8364 120.2401 56.9147 29.1820 177.4761 82 F 4.4052 7.3437 111.7030 58.5194 38.6172 175.3035 83 A 4.5324 6.4981 119.9828 50.4825 22.1383 174.0826 84 P 4.4416 0.0000 0.0000 63.3401 32.3543 176.9907 85 G 3.6806 8.4687 107.1518 44.4360 0.0000 172.0208 86 Q 4.4415 8.0267 119.2171 55.3466 30.3684 175.2089 87 W 5.0764 9.4825 125.6586 54.8441 33.5528 173.9160 88 A 5.0951 9.6461 125.8966 50.3452 21.0312 175.7731 89 G 3.9788 9.4491 111.0657 44.6139 0.0000 172.5090 90 I 4.8687 8.3751 127.3647 59.1720 40.5920 175.2665 91 V 4.6090 8.3610 126.8079 60.4237 32.5156 175.6318 92 L 4.5939 9.1429 126.9468 54.1561 41.9999 177.4906 93 D 4.4670 8.5114 121.7001 56.6888 40.9840 176.9504 94 E 4.7575 7.6783 116.0015 53.5935 33.0670 174.5488 95 P 4.7737 0.0000 0.0000 62.7707 29.8948 176.4336 96 I 4.3992 7.4639 106.7223 61.2852 38.7611 176.7171 97 G 4.2678 8.1531 110.6273 46.0231 0.0000 173.8502 98 K 4.8285 8.6834 118.0851 56.2272 34.4993 175.4830 99 N 4.8605 7.7909 116.3690 52.0717 40.6918 174.4700 100 D 4.8539 8.6244 117.5045 53.5423 40.5665 177.9532 101 G 3.0134 8.7761 107.7743 45.7936 0.0000 173.8557 102 S 5.1405 7.5550 113.0621 56.3467 65.6863 173.9072 103 V 4.1320 8.1425 120.6738 62.3379 33.9762 175.1509 104 A 3.4557 9.7474 130.2774 53.2249 15.9355 177.9455 105 G 3.8373 8.4393 108.0599 46.5839 0.0000 174.3226 106 V 3.7721 7.4350 120.7300 61.2093 32.0562 174.4888 107 R 4.3758 8.0854 127.9406 55.4363 30.7572 175.0141 108 Y 4.3748 8.1433 123.1549 59.1408 39.3464 175.2925 109 F 4.9500 7.4259 112.4391 55.9263 40.6602 171.8772 110 Q 4.7745 8.6714 121.7832 54.4337 31.0458 173.8392 111 C 4.7992 8.3182 119.5525 57.0397 33.5777 173.3162 112 E 4.3236 8.7248 118.3371 55.1042 30.3851 175.2081 113 P 4.2491 0.0000 0.0000 64.7553 31.6119 176.0860 114 L 3.6668 8.5252 119.0071 55.5914 39.2521 175.7140 115 K 4.4208 7.9436 117.7230 56.4634 32.9674 176.1313 116 G 4.5592 8.0550 107.5617 44.8813 0.0000 172.7884 117 I 4.9376 8.3487 120.8538 59.5458 42.0540 173.1697 118 F 5.5622 8.8561 126.1798 56.2420 41.5099 174.4960 119 T 5.1853 9.1639 116.4413 60.7887 71.7142 173.0105 120 R 4.0951 8.6171 124.2548 54.9624 31.0567 176.2500 121 P 4.0959 0.0000 0.0000 65.7893 31.1505 178.3225 122 S 4.3722 7.9461 111.7506 60.1205 63.2984 174.7465 123 K 4.2902 8.1056 120.1177 56.7366 32.3466 176.2720 124 L 4.8302 7.3906 119.4832 53.5432 42.9964 176.0683 125 T 4.9435 8.2134 110.3697 59.9862 71.7018 175.3731 126 R 4.2318 8.8072 121.8813 58.1206 30.6016 176.6880 127 K 4.5913 7.5971 115.0523 53.4773 35.7498 175.8712 128 V 2.7802 7.1577 120.2353 61.7881 31.6461 175.5538 129 Q 4.4575 8.5495 122.8958 54.0737 31.7435 174.8683 130 A 4.4561 8.5426 125.7852 50.6943 20.7510 177.0410 *139 T 4.2028 8.2653 108.5748 60.9769 70.3289 173.5697 140 T 4.5581 7.6990 111.8451 59.2800 70.7886 171.9742 141 P 4.4133 0.0000 0.0000 62.8698 31.4373 176.0468 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 56 D 8.36 4.50 0.00 2.58 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 57 D 8.33 4.24 0.00 2.70 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 9.02 4.63 0.00 3.06 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 59 R 8.92 4.76 0.00 1.92 1.79 0.00 3.17 0.00 0.00 3.26 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.58 0.00 60 V 8.21 3.84 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 0.82 0.00 0.00 0.91 0.00 0.00 61 G 9.17 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.10 4.32 0.00 2.23 2.01 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 2.42 2.43 0.00 63 R 8.64 3.81 0.00 1.57 1.79 0.00 2.42 0.00 0.00 2.25 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.54 0.00 64 V 8.43 4.87 1.95 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 0.64 0.00 0.00 0.79 0.00 0.00 65 W 9.00 4.90 0.00 3.19 3.03 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 66 V 9.00 3.86 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 0.96 0.00 0.00 0.87 0.00 0.00 67 N 9.43 4.04 0.00 3.08 2.96 0.00 0.00 7.20 9.00 0.00 0.00 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 G 8.54 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 0.00 0.00 0.00 0.00 69 N 8.06 5.04 0.00 2.90 2.95 0.00 0.00 5.99 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 70 K 8.17 4.57 0.00 1.73 1.76 0.00 1.68 0.00 0.00 1.71 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.39 1.41 7.81 71 P 0.00 3.57 0.00 1.43 0.49 0.00 3.58 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 1.72 1.54 0.00 72 G 7.13 4.16 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 0.00 0.00 0.00 73 F 8.20 5.27 0.00 2.95 2.86 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 74 I 8.63 4.16 2.02 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 1.09 0.70 0.91 0.00 0.00 75 Q 8.97 4.74 0.00 0.96 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.61 0.00 0.00 0.00 0.00 0.00 2.11 2.28 0.00 76 F 7.67 4.96 0.00 3.23 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 77 L 7.18 4.54 0.00 1.37 1.40 0.97 0.88 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 78 G 7.60 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 E 8.82 4.90 0.00 2.05 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 2.46 2.31 0.00 80 T 7.97 4.60 2.69 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 0.28 0.00 0.00 81 Q 8.84 4.28 0.00 2.14 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 7.02 0.00 0.00 0.00 0.00 0.00 2.38 2.35 0.00 82 F 7.34 4.41 0.00 2.86 3.03 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 83 A 6.50 4.53 1.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 P 0.00 4.44 0.00 2.23 2.12 0.00 3.97 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.02 0.00 85 G 8.47 3.68 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 0.00 0.00 0.00 86 Q 8.03 4.44 0.00 2.11 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.94 6.79 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 87 W 9.48 5.08 0.00 3.58 3.42 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 88 A 9.65 5.10 1.23 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 0.00 0.00 0.00 89 G 9.45 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 90 I 8.38 4.87 1.77 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.74 0.83 0.00 0.00 91 V 8.36 4.61 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 0.83 0.00 0.00 1.02 0.00 0.00 92 L 9.14 4.59 0.00 1.67 1.58 0.92 0.35 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 93 D 8.51 4.47 0.00 2.61 2.69 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 94 E 7.68 4.76 0.00 1.89 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 0.00 2.19 2.23 0.00 95 P 0.00 4.77 0.00 2.17 2.10 0.00 3.72 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.95 0.00 96 I 7.46 4.40 1.87 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 1.47 0.69 0.91 0.00 0.00 97 G 8.15 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 0.00 0.00 0.00 0.00 98 K 8.68 4.83 0.00 1.60 1.78 0.00 1.74 0.00 0.00 1.74 0.00 0.00 3.01 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.34 1.34 7.81 99 N 7.79 4.86 0.00 2.89 2.89 0.00 0.00 5.84 8.07 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 0.00 100 D 8.62 4.85 0.00 2.80 2.82 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 0.00 101 G 8.78 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 0.00 0.00 0.00 102 S 7.55 5.14 0.00 3.97 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 0.00 103 V 8.14 4.13 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 0.66 0.00 0.00 0.47 0.00 0.00 104 A 9.75 3.46 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 0.00 105 G 8.44 3.84 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 0.00 0.00 0.00 106 V 7.44 3.77 1.88 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 0.46 0.00 0.00 0.86 0.00 0.00 107 R 8.09 4.38 0.00 1.66 1.67 0.00 3.20 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 1.49 1.62 0.00 108 Y 8.14 4.37 0.00 3.27 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 0.00 0.00 0.00 109 F 7.43 4.95 0.00 3.30 3.20 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 0.00 110 Q 8.67 4.77 0.00 2.02 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.76 0.00 0.00 0.00 0.00 0.00 2.22 2.37 0.00 111 C 8.32 4.80 0.00 3.07 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 0.00 112 E 8.72 4.32 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 2.39 2.31 0.00 113 P 0.00 4.25 0.00 2.15 2.06 0.00 3.87 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.99 0.00 114 L 8.53 3.67 0.00 1.93 1.80 0.90 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 115 K 7.94 4.42 0.00 2.07 1.86 0.00 1.65 0.00 0.00 1.82 0.00 0.00 2.95 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.39 1.37 7.81 116 G 8.05 4.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 117 I 8.35 4.94 1.89 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.50 0.90 0.00 0.00 118 F 8.86 5.56 0.00 2.80 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 0.00 119 T 9.16 5.19 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 1.25 0.00 0.00 120 R 8.62 4.10 0.00 1.77 1.63 0.00 2.83 0.00 0.00 2.25 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.29 0.00 121 P 0.00 4.10 0.00 2.33 2.33 0.00 3.59 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.94 0.00 122 S 7.95 4.37 0.00 4.02 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 0.00 123 K 8.11 4.29 0.00 1.94 1.89 0.00 1.69 0.00 0.00 1.66 0.00 0.00 2.89 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.41 1.57 7.81 124 L 7.39 4.83 0.00 1.04 1.14 0.21 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 125 T 8.21 4.94 4.36 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 1.34 0.00 0.00 126 R 8.81 4.23 0.00 1.90 2.12 0.00 3.13 0.00 0.00 3.26 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.77 0.00 127 K 7.60 4.59 0.00 1.60 1.48 0.00 1.72 0.00 0.00 1.69 0.00 0.00 3.02 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.28 1.37 7.81 128 V 7.16 2.78 0.67 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 0.26 0.00 0.00 0.40 0.00 0.00 129 Q 8.55 4.46 0.00 1.82 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.84 0.00 0.00 0.00 0.00 0.00 2.20 2.19 0.00 130 A 8.54 4.46 1.17 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 *139 T 8.27 4.20 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 0.00 140 T 7.70 4.56 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 0.00 141 P 0.00 4.41 0.00 2.21 2.08 0.00 3.80 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.96 0.00 * Residues marked with a * may have inaccurate shift predictions.