NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *1 M 4.4179 8.3001 118.7935 54.4542 32.8858 174.7618 2 A 4.1529 8.3580 119.2628 53.3383 19.6468 178.0038 *3 R 4.0977 8.7896 123.2888 61.9321 30.5769 178.9351 *4 E 4.3545 8.2183 116.9090 60.9317 29.2755 182.7423 5 I 3.9974 7.2699 118.1274 65.3295 37.1962 178.3165 6 T 4.0737 7.5476 112.3107 65.1332 67.2211 175.9204 7 D 4.4076 8.1257 119.8399 57.2079 41.2745 178.1290 8 I 4.1762 7.6067 112.7890 63.9922 37.5394 178.4438 9 K 4.0979 7.7828 121.1277 59.7992 31.9776 179.1601 10 Q 4.0166 8.4031 119.3875 58.5970 28.6154 178.6944 11 F 4.1238 8.4122 121.7074 61.1968 39.5781 177.2474 12 L 3.3739 7.6935 118.5698 57.5958 41.1768 179.4616 13 E 3.8271 7.4888 117.2449 59.3261 29.5336 178.8716 14 L 4.0133 7.0183 118.6748 58.4016 42.2402 178.6505 15 T 3.8266 7.3341 111.8831 65.6104 67.5237 175.0311 16 R 4.3223 7.4441 118.8023 55.6454 33.6406 173.8632 17 R 4.2535 8.5847 114.0815 57.0914 33.1874 177.7867 18 A 4.4159 7.7950 125.3525 50.6975 21.0396 176.7040 19 D 4.4588 8.3784 118.2915 55.2661 41.2632 176.8147 20 V 4.4893 7.9004 119.5722 61.3111 34.9164 173.5493 21 K 4.7790 7.7501 121.2206 54.3960 35.7607 175.7879 22 T 4.2464 8.4611 114.8860 62.5444 68.6057 172.5794 23 A 5.2612 8.3559 124.7277 49.1576 22.8414 175.0418 24 T 4.6023 8.3428 113.8800 60.5897 69.7233 173.7740 25 V 5.1316 8.0491 119.9744 60.9583 36.3232 172.7905 26 K 4.6892 8.3959 121.4125 54.8432 35.7529 174.4858 27 I 4.4667 8.0951 124.6055 61.2286 40.8807 171.0564 28 N 4.9188 8.7132 128.1742 52.7125 44.5839 173.9979 29 K 4.6838 5.6600 132.8024 56.4554 33.6065 172.5873 30 K 4.6530 7.1815 119.3318 54.2426 35.0399 173.1360 31 L 4.7094 8.1469 119.6361 53.0698 43.8592 175.5672 32 N 4.4968 8.7674 124.9277 52.3088 39.6490 174.0855 33 K 3.9757 8.6857 127.0302 56.6201 31.6761 175.8568 34 A 4.6060 7.9679 135.0000 50.2872 19.8579 174.3256 35 G 3.4408 8.4514 111.8805 42.7391 0.0000 173.2111 36 K 4.6835 7.4087 131.3991 55.2587 32.7305 175.8993 37 P 3.8853 0.0000 0.0000 63.4478 31.5322 175.0760 38 F 5.1762 8.2149 119.9868 56.1698 41.6930 176.0448 39 R 4.7070 8.2569 129.4374 56.4402 32.7707 174.4352 40 Q 4.9505 8.5568 121.8235 55.6671 32.8808 174.7554 41 T 4.7378 8.4944 115.0946 61.6686 72.0970 174.9178 42 K 4.2836 8.9064 127.3981 55.5980 33.0326 175.6433 43 F 4.6236 8.6075 125.8403 56.8154 39.0928 175.4368 44 K 4.5120 8.4536 124.5470 54.9353 31.5919 174.9572 45 V 4.3783 7.9634 123.8440 61.6817 33.3954 174.2321 46 R 4.8637 7.7791 123.7815 54.6020 32.3818 175.5344 47 G 4.0021 8.0646 108.4233 45.7001 0.0000 172.3966 48 S 4.0546 8.5663 113.4091 60.3743 63.1803 174.5321 49 S 4.5279 7.5531 124.6895 56.9027 64.6148 173.6972 50 S 5.3583 7.9792 125.0680 58.5236 64.3678 178.4774 51 L 4.9000 8.7282 121.0725 56.7114 42.6582 176.9516 52 Y 4.3701 8.0023 119.7988 57.3974 38.8018 177.4113 53 T 3.2938 7.3559 113.2822 63.4523 65.9639 172.1478 54 L 4.1726 8.2357 129.4713 57.7029 42.2869 179.4009 55 V 3.5998 7.5723 117.0161 66.1336 32.1776 177.2798 56 I 3.7302 7.8736 119.3807 63.8210 38.1210 178.1936 57 N 4.2224 8.3601 113.2794 54.3374 37.7737 174.3314 58 D 4.4236 7.8510 118.1796 52.7867 41.3148 176.3792 59 A 4.2023 8.2293 119.9447 55.5712 18.1634 180.0296 60 G 3.5946 8.5670 104.1415 47.9689 0.0000 176.2126 61 K 3.9968 8.0745 120.3884 59.0001 32.1024 179.1856 62 A 4.0340 8.3970 121.3388 55.1230 18.0932 179.8672 63 K 4.0350 7.6853 116.1668 59.3680 32.2149 179.4268 64 K 4.1462 8.2554 119.2011 59.4447 31.7500 179.3501 65 L 4.1453 7.8620 118.1424 57.5297 41.8762 179.2401 66 I 3.9522 7.7792 120.3120 63.6764 36.7480 178.1118 67 Q 4.0641 7.5766 118.1878 58.1363 28.4588 177.1921 68 S 4.5576 7.4817 116.5008 56.5168 63.9902 173.7276 69 L 4.6507 9.0092 127.5865 56.8074 42.1664 175.0633 70 P 4.7020 0.0000 0.0000 60.4680 32.6846 173.5425 71 P 4.4532 0.0000 0.0000 62.5784 31.9712 174.7415 72 T 3.6249 7.9586 114.1670 62.6212 68.1110 171.8764 73 L 2.6630 7.5139 121.7511 53.6347 46.1918 174.4121 74 K 4.4259 7.5852 124.5386 55.2454 33.5826 176.5738 75 V 4.2661 8.3777 120.2987 62.5351 33.2446 171.4178 76 N 4.9769 8.6376 119.9114 52.7871 42.6607 173.4545 77 R 4.6893 8.0187 116.6445 54.3761 34.2043 175.3467 78 L 4.1038 8.5458 121.4142 55.5647 42.0020 176.7806 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 *1 M 8.30 4.42 0.00 2.05 1.86 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.12 0.00 2 A 8.36 4.15 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 *3 R 8.79 4.10 0.00 1.83 1.95 0.00 3.26 0.00 0.00 3.37 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.26 0.00 *4 E 8.22 4.35 0.00 1.97 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 2.32 1.98 0.00 5 I 7.27 4.00 1.88 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 1.41 0.54 0.93 0.00 0.00 6 T 7.55 4.07 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 1.30 0.00 0.00 7 D 8.13 4.41 0.00 2.86 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 8 I 7.61 4.18 2.13 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 1.66 0.73 0.97 0.00 0.00 9 K 7.78 4.10 0.00 2.13 2.19 0.00 1.35 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.74 1.57 7.81 10 Q 8.40 4.02 0.00 2.36 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.85 0.00 0.00 0.00 0.00 0.00 2.41 2.58 0.00 11 F 8.41 4.12 0.00 3.36 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 0.00 12 L 7.69 3.37 0.00 1.89 1.50 0.95 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 13 E 7.49 3.83 0.00 1.83 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 0.00 2.30 2.45 0.00 14 L 7.02 4.01 0.00 1.44 1.63 0.93 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 15 T 7.33 3.83 3.24 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 0.55 0.00 0.00 16 R 7.44 4.32 0.00 1.85 1.80 0.00 3.09 0.00 0.00 3.01 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.61 0.00 17 R 8.58 4.25 0.00 1.69 1.70 0.00 3.22 0.00 0.00 3.18 7.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.61 0.00 18 A 7.79 4.42 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 19 D 8.38 4.46 0.00 2.66 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 20 V 7.90 4.49 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 0.83 0.00 0.00 0.93 0.00 0.00 21 K 7.75 4.78 0.00 1.76 1.69 0.00 1.77 0.00 0.00 1.63 0.00 0.00 2.68 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.42 1.49 7.81 22 T 8.46 4.25 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 23 A 8.36 5.26 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 24 T 8.34 4.60 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 1.24 0.00 0.00 25 V 8.05 5.13 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 1.10 0.00 0.00 0.94 0.00 0.00 26 K 8.40 4.69 0.00 1.79 1.54 0.00 1.52 0.00 0.00 1.72 0.00 0.00 2.86 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.36 1.41 7.81 27 I 8.10 4.47 1.81 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 1.24 0.96 0.88 0.00 0.00 28 N 8.71 4.92 0.00 2.62 2.60 0.00 0.00 7.02 6.68 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 29 K 5.66 4.68 0.00 1.83 1.90 0.00 1.75 0.00 0.00 1.91 0.00 0.00 2.71 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.17 1.08 7.81 30 K 7.18 4.65 0.00 1.84 1.59 0.00 1.58 0.00 0.00 1.53 0.00 0.00 3.05 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.23 1.26 7.81 31 L 8.15 4.71 0.00 1.14 1.20 -0.47 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 32 N 8.77 4.50 0.00 2.78 2.82 0.00 0.00 7.16 6.68 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 33 K 8.69 3.98 0.00 1.70 1.70 0.00 1.92 0.00 0.00 1.69 0.00 0.00 2.97 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.41 1.42 7.81 34 A 7.97 4.61 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 35 G 8.45 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 0.00 0.00 0.00 36 K 7.41 4.68 0.00 1.87 1.25 0.00 1.76 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.19 1.18 7.81 37 P 0.00 3.89 0.00 1.97 1.83 0.00 3.80 0.00 0.00 3.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.90 0.00 38 F 8.21 5.18 0.00 3.13 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 R 8.26 4.71 0.00 1.73 1.72 0.00 3.06 0.00 0.00 3.23 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.61 0.00 40 Q 8.56 4.95 0.00 2.28 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.93 6.87 0.00 0.00 0.00 0.00 0.00 2.25 2.35 0.00 41 T 8.49 4.74 3.06 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 0.46 0.00 0.00 42 K 8.91 4.28 0.00 1.80 1.94 0.00 1.56 0.00 0.00 1.72 0.00 0.00 2.83 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.56 1.23 7.81 43 F 8.61 4.62 0.00 3.05 2.98 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 44 K 8.45 4.51 0.00 2.06 1.81 0.00 1.69 0.00 0.00 1.62 0.00 0.00 2.80 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.45 1.42 7.81 45 V 7.96 4.38 2.25 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 0.96 0.00 0.00 0.91 0.00 0.00 46 R 7.78 4.86 0.00 2.05 2.00 0.00 2.89 0.00 0.00 3.19 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.55 0.00 47 G 8.06 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 48 S 8.57 4.05 0.00 3.98 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 49 S 7.55 4.53 0.00 3.82 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 50 S 7.98 5.36 0.00 3.79 3.79 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 0.00 0.00 0.00 0.00 51 L 8.73 4.90 0.00 1.65 1.76 0.90 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 52 Y 8.00 4.37 0.00 3.07 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 53 T 7.36 3.29 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 1.22 0.00 0.00 54 L 8.24 4.17 0.00 1.84 1.75 0.98 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 55 V 7.57 3.60 2.07 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 0.74 0.00 0.00 0.96 0.00 0.00 56 I 7.87 3.73 1.85 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 1.42 1.36 0.87 0.00 0.00 57 N 8.36 4.22 0.00 3.33 3.28 0.00 0.00 6.03 8.06 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 58 D 7.85 4.42 0.00 2.87 2.98 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 59 A 8.23 4.20 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 60 G 8.57 3.59 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 0.00 0.00 0.00 61 K 8.07 4.00 0.00 1.76 1.85 0.00 1.64 0.00 0.00 1.78 0.00 0.00 2.84 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.64 1.32 7.81 62 A 8.40 4.03 1.56 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 63 K 7.69 4.03 0.00 1.91 1.92 0.00 1.77 0.00 0.00 1.74 0.00 0.00 3.09 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.52 1.68 7.81 64 K 8.26 4.15 0.00 1.97 1.86 0.00 1.68 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.65 1.61 7.81 65 L 7.86 4.15 0.00 1.80 1.80 0.57 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 66 I 7.78 3.95 1.97 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 1.58 1.24 0.92 0.00 0.00 67 Q 7.58 4.06 0.00 2.17 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.73 0.00 0.00 0.00 0.00 0.00 2.49 2.43 0.00 68 S 7.48 4.56 0.00 3.91 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 69 L 9.01 4.65 0.00 1.59 1.69 0.92 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 70 P 0.00 4.70 0.00 2.21 2.02 0.00 3.83 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.97 0.00 71 P 0.00 4.45 0.00 2.09 2.22 0.00 3.67 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.21 0.00 72 T 7.96 3.62 4.40 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 1.29 0.00 0.00 73 L 7.51 2.66 0.00 1.25 1.20 0.59 0.51 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 74 K 7.59 4.43 0.00 1.98 1.63 0.00 1.93 0.00 0.00 1.83 0.00 0.00 2.90 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.38 1.49 7.81 75 V 8.38 4.27 2.11 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 0.67 0.00 0.00 0.97 0.00 0.00 76 N 8.64 4.98 0.00 2.72 2.76 0.00 0.00 6.85 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 77 R 8.02 4.69 0.00 1.74 1.77 0.00 3.23 0.00 0.00 3.16 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.63 0.00 78 L 8.55 4.10 0.00 1.57 1.54 0.96 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.