NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 27 Q 4.3251 8.3449 119.6896 56.1133 29.9515 174.5225 28 E 4.5998 8.7109 121.3749 55.8113 31.1685 173.9048 29 I 5.3325 7.4648 120.2840 59.6383 41.3936 174.3718 30 S 4.7328 9.0870 119.1371 57.0143 66.9398 172.4710 31 K 4.9695 8.6217 121.8162 54.8170 34.1735 175.1419 32 S 4.8883 9.2520 123.4082 56.7590 66.2277 172.9675 33 I 4.8216 8.1061 123.5269 59.7294 39.9606 174.0436 34 Y 5.2939 8.7669 123.5695 56.3675 41.6502 174.4270 35 T 4.7979 8.8908 113.1514 60.6220 70.9392 172.9770 36 C 5.5832 9.0260 121.0713 54.5797 43.3722 172.9678 37 N 4.2973 8.6787 117.1941 54.4222 39.5318 175.0150 38 D 4.2790 9.1526 117.6286 55.7639 38.5068 173.4886 39 N 4.2132 7.5538 108.6745 55.1048 36.4003 174.3134 40 Q 4.7328 7.6993 114.9851 54.1187 32.4136 175.8941 41 V 5.1252 7.6915 118.4661 60.1657 34.4700 174.1415 *43 E 4.4456 8.4105 117.0733 56.5558 30.7773 175.8611 44 V 4.3348 8.6943 122.2693 61.2159 35.3045 173.9906 45 I 4.6139 8.2582 128.7837 60.4155 38.8808 174.1239 46 Y 5.1424 8.8928 125.4743 56.2959 40.3043 174.7957 47 V 4.9616 9.0405 124.2289 61.2059 34.4112 173.9379 48 N 5.4068 9.3465 126.5763 51.9028 40.8796 174.0474 49 T 4.4329 9.0834 117.3987 61.1000 69.6985 175.9042 50 E 3.9668 9.4267 122.6615 58.6239 29.4876 177.8665 51 A 4.4177 7.9872 119.8405 51.8731 19.6255 177.2998 52 G 3.9975 8.3955 104.7025 45.1403 0.0000 172.8557 53 N 4.8236 8.3918 117.2888 51.2101 40.7724 173.8465 54 A 5.2910 8.1287 125.0383 50.5052 22.0074 174.7416 55 Y 5.5015 9.3401 118.2729 56.6551 43.2219 173.9260 56 A 4.9912 8.6119 120.8148 50.3881 22.6675 175.5388 57 I 4.7031 8.6886 121.2780 59.3639 40.6326 175.0192 58 I 4.6183 8.0439 119.2058 58.9207 40.7816 174.6120 59 S 4.7684 8.2726 116.1392 56.5968 64.6365 173.1184 60 Q 4.3457 8.6011 125.7010 55.3119 32.2011 175.4749 61 V 3.1870 9.3231 121.1555 64.1952 29.9850 172.2802 62 N 4.4246 8.4784 109.7810 54.0176 36.7355 174.4487 63 E 4.4667 7.6819 119.8438 55.5942 34.2995 176.3604 *65 I 3.8629 8.3471 126.2285 61.5061 38.9042 174.0295 66 P 4.9866 0.0000 0.0000 61.8320 33.2758 175.7403 *68 R 4.4871 8.2829 115.7048 55.7915 30.3016 175.0837 69 L 3.7738 7.7943 121.4507 54.9319 42.8832 177.1180 *71 K 4.0296 8.5151 120.1332 56.3887 34.4364 175.2641 *76 A 4.4268 7.5673 121.6948 51.0099 19.9791 174.3644 77 N 5.4908 8.7878 120.3639 51.7290 41.2589 173.9939 78 Y 5.0222 9.2312 120.5171 56.2525 41.7450 174.5266 79 E 5.0774 8.9298 120.8201 54.0141 33.2318 175.6873 80 A 4.2092 8.5492 125.1985 53.0561 18.4390 178.0916 81 I 3.8326 8.5775 122.9610 63.9392 37.7664 176.3804 82 D 4.6179 8.0415 121.0302 53.4099 41.0348 176.7482 83 K 4.2251 8.6822 126.5200 58.5315 32.2395 177.9376 84 N 4.3897 8.6371 116.1121 54.8434 38.6784 174.5670 85 Y 4.6510 7.9039 115.9992 56.4719 39.8605 175.3301 86 T 4.6624 7.9064 111.4739 61.5988 70.6693 173.0148 87 Y 4.7138 7.9424 120.0858 58.8658 39.2481 175.2142 88 K 4.9963 9.2030 121.8351 54.5701 36.9184 174.8717 89 L 4.9776 9.0354 127.0099 53.6824 44.2664 174.3791 90 Y 5.1284 9.1727 125.5125 56.6757 39.7181 174.9670 91 T 5.1808 8.8279 114.5917 59.9979 72.0592 174.5412 92 K 4.4119 8.9832 123.3270 55.8111 35.8920 177.5955 93 G 3.8085 8.3138 116.1971 47.0783 0.0000 173.2640 94 K 4.4865 8.8670 124.9571 55.9639 32.2176 175.1653 95 T 5.4291 7.8881 109.8580 60.4100 72.2738 172.6797 96 A 5.1481 8.5680 122.1871 51.4312 23.3530 175.0921 97 E 5.0223 9.3471 118.0405 54.6606 34.5190 174.4046 98 L 5.2009 9.0653 125.7583 53.5217 44.7253 175.6237 99 V 5.2297 8.9903 118.6385 59.6339 36.3054 173.8636 100 E 5.0050 8.6228 118.9970 53.3729 33.2726 177.2965 101 G 3.5906 8.6569 109.8775 47.3187 0.0000 176.7428 102 D 4.5684 8.6134 117.2638 54.1325 39.3795 175.0590 103 D 4.4966 7.9807 116.6042 54.6668 39.4123 174.1901 104 K 4.1364 8.0016 120.1781 55.3392 32.6166 174.3543 105 P 4.6587 0.0000 0.0000 62.9120 32.0206 175.2592 106 V 4.3044 8.9981 122.7532 64.0490 33.1553 175.7554 107 L 4.8787 7.7882 119.2358 53.0184 45.3707 175.5648 108 S 4.9285 8.4759 118.4816 56.4310 67.3176 172.9601 109 N 4.3992 8.6260 116.6174 54.8946 37.3974 174.9444 110 C 5.1025 7.9809 113.9279 56.6707 41.8923 173.9574 111 S 5.5282 9.3819 116.9965 56.2325 66.4319 173.3498 112 L 3.9374 8.7406 122.4946 55.1389 42.0678 177.3434 113 A 4.1655 8.6378 125.7062 52.4256 18.6167 177.0564 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 27 Q 8.34 4.33 0.00 2.07 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.80 0.00 0.00 0.00 0.00 0.00 2.27 2.40 0.00 28 E 8.71 4.60 0.00 2.02 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 0.00 2.45 2.43 0.00 29 I 7.46 5.33 1.88 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 1.44 0.62 0.92 0.00 0.00 30 S 9.09 4.73 0.00 3.90 3.95 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 31 K 8.62 4.97 0.00 1.74 1.70 0.00 1.70 0.00 0.00 1.69 0.00 0.00 2.69 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.29 1.39 7.81 32 S 9.25 4.89 0.00 3.96 3.58 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.11 4.82 1.82 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.70 0.91 0.00 0.00 34 Y 8.77 5.29 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 35 T 8.89 4.80 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 1.23 0.00 0.00 36 C 9.03 5.58 0.00 2.86 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 37 N 8.68 4.30 0.00 2.74 2.77 0.00 0.00 7.46 7.37 0.00 0.00 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 D 9.15 4.28 0.00 2.84 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.55 4.21 0.00 2.85 2.91 0.00 0.00 6.63 7.57 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 40 Q 7.70 4.73 0.00 2.07 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.46 0.00 0.00 0.00 0.00 0.00 2.43 2.50 0.00 41 V 7.69 5.13 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 1.15 0.00 0.00 0.94 0.00 0.00 *43 E 8.41 4.45 0.00 1.87 1.87 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 2.21 2.31 0.00 44 V 8.69 4.33 1.72 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 -0.04 0.00 0.00 0.78 0.00 0.00 45 I 8.26 4.61 1.74 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 1.11 0.61 0.94 0.00 0.00 46 Y 8.89 5.14 0.00 2.91 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 V 9.04 4.96 2.38 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 1.22 0.00 0.00 0.97 0.00 0.00 48 N 9.35 5.41 0.00 2.73 2.72 0.00 0.00 7.26 7.25 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 49 T 9.08 4.43 4.31 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 1.42 0.00 0.00 50 E 9.43 3.97 0.00 1.95 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 0.00 2.36 2.47 0.00 51 A 7.99 4.42 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 52 G 8.40 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 53 N 8.39 4.82 0.00 2.77 2.60 0.00 0.00 6.75 7.28 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 54 A 8.13 5.29 1.20 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 0.00 0.00 55 Y 9.34 5.50 0.00 2.87 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 A 8.61 4.99 0.38 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 57 I 8.69 4.70 1.74 0.00 0.00 0.78 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 0.79 0.84 0.00 0.00 58 I 8.04 4.62 1.63 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.35 0.68 0.00 0.00 59 S 8.27 4.77 0.00 3.75 3.66 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 60 Q 8.60 4.35 0.00 1.65 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.90 6.03 0.00 0.00 0.00 0.00 0.00 1.84 1.43 0.00 61 V 9.32 3.19 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 0.81 0.00 0.00 1.05 0.00 0.00 62 N 8.48 4.42 0.00 2.93 2.92 0.00 0.00 6.94 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 63 E 7.68 4.47 0.00 1.99 1.63 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 2.24 2.48 0.00 *65 I 8.35 3.86 1.62 0.00 0.00 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.55 0.78 0.00 0.00 66 P 0.00 4.99 0.00 2.04 1.92 0.00 3.53 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 2.05 2.00 0.00 *68 R 8.28 4.49 0.00 2.01 2.29 0.00 3.00 0.00 0.00 3.27 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.67 0.00 69 L 7.79 3.77 0.00 1.33 1.38 0.23 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 *71 K 8.52 4.03 0.00 1.97 2.04 0.00 1.72 0.00 0.00 1.84 0.00 0.00 2.95 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.45 1.43 7.81 *76 A 7.57 4.43 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 77 N 8.79 5.49 0.00 2.45 2.42 0.00 0.00 6.87 8.25 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 78 Y 9.23 5.02 0.00 2.75 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 79 E 8.93 5.08 0.00 1.82 1.82 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 2.18 2.17 0.00 80 A 8.55 4.21 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 81 I 8.58 3.83 1.92 0.00 0.00 1.00 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 0.68 0.97 0.00 0.00 82 D 8.04 4.62 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 83 K 8.68 4.23 0.00 1.80 1.86 0.00 1.84 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.48 1.42 7.81 84 N 8.64 4.39 0.00 2.59 2.51 0.00 0.00 6.82 7.39 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 85 Y 7.90 4.65 0.00 3.14 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 86 T 7.91 4.66 4.19 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 0.00 0.00 0.00 1.15 0.00 0.00 87 Y 7.94 4.71 0.00 2.97 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 88 K 9.20 5.00 0.00 1.64 1.31 0.00 1.61 0.00 0.00 1.60 0.00 0.00 2.31 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.30 1.37 7.81 89 L 9.04 4.98 0.00 1.69 1.59 0.87 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 90 Y 9.17 5.13 0.00 2.91 2.85 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 91 T 8.83 5.18 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 1.44 0.00 0.00 92 K 8.98 4.41 0.00 1.83 1.76 0.00 1.83 0.00 0.00 1.67 0.00 0.00 2.96 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.40 1.44 7.81 93 G 8.31 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 0.00 0.00 0.00 94 K 8.87 4.49 0.00 1.86 1.83 0.00 1.62 0.00 0.00 1.86 0.00 0.00 3.00 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.47 1.42 7.81 95 T 7.89 5.43 4.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 96 A 8.57 5.15 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 E 9.35 5.02 0.00 1.97 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.26 0.00 98 L 9.07 5.20 0.00 1.68 1.50 0.94 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 99 V 8.99 5.23 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 0.95 0.00 0.00 1.22 0.00 0.00 100 E 8.62 5.00 0.00 1.68 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 0.00 2.35 2.06 0.00 101 G 8.66 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 0.00 102 D 8.61 4.57 0.00 2.64 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 0.00 103 D 7.98 4.50 0.00 2.85 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 0.00 104 K 8.00 4.14 0.00 1.86 1.91 0.00 1.54 0.00 0.00 1.66 0.00 0.00 3.12 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.45 1.48 7.81 105 P 0.00 4.66 0.00 2.10 1.99 0.00 3.71 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.08 0.00 106 V 9.00 4.30 2.31 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 0.85 0.00 0.00 1.08 0.00 0.00 107 L 7.79 4.88 0.00 1.56 1.48 0.87 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 108 S 8.48 4.93 0.00 3.74 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 0.00 109 N 8.63 4.40 0.00 2.80 3.03 0.00 0.00 7.06 7.65 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 0.00 110 C 7.98 5.10 0.00 3.02 2.99 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 0.00 111 S 9.38 5.53 0.00 3.86 3.97 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 0.00 0.00 0.00 112 L 8.74 3.94 0.00 1.44 1.48 0.84 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 113 A 8.64 4.17 1.21 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 * Residues marked with a * may have inaccurate shift predictions.