NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 K 4.1693 8.3144 121.7879 55.8452 34.1725 175.4975 4 K 4.0774 7.9621 120.3787 53.7327 32.3995 174.4914 5 I 4.1289 9.0412 120.9349 62.0814 39.5934 176.2257 6 R 4.2800 7.7153 120.5362 55.3274 28.3184 175.7792 7 T 4.7149 7.4970 111.7536 58.6586 73.6381 174.3076 8 E 3.9213 8.6742 121.1824 59.7368 29.4074 179.5680 9 E 3.8081 7.9595 117.8388 59.4684 29.5754 179.4459 10 V 3.2299 7.3964 117.5907 65.7495 31.4221 177.4407 11 D 4.3937 8.0267 118.8656 58.0996 40.8187 178.9222 12 H 4.3186 8.1103 116.3839 58.6177 28.6471 177.6422 13 L 4.0021 7.8706 122.3119 58.2829 41.8482 179.1476 14 F 4.6276 8.3928 118.2076 60.5159 38.5759 177.2388 15 E 3.9434 8.5655 118.5993 59.1110 29.7815 178.5242 16 A 3.9247 7.9089 120.5990 55.1773 18.5797 179.6286 17 I 3.3832 7.6924 118.3005 64.5052 36.9797 178.6968 18 L 4.0902 8.1305 119.0531 57.0051 41.5105 178.2788 19 C 4.3206 7.3925 112.0290 57.8167 30.4715 173.8971 20 L 4.2567 7.1622 122.4407 54.7685 41.6714 176.8782 21 K 4.5297 9.1162 120.8476 56.3017 33.7948 175.5543 22 N 4.8467 7.6436 116.6220 50.8952 41.0826 174.8954 23 K 3.9083 8.7309 119.9801 59.8376 32.0114 179.3351 24 E 4.1487 8.2987 118.0944 59.6893 29.4714 179.1146 25 E 4.0890 8.8916 118.7937 59.4433 29.4234 179.2251 26 C 4.3620 8.1194 116.8834 63.1135 28.2414 175.5773 27 Y 4.1267 8.1976 118.3095 61.5345 37.6652 178.6638 28 T 3.9660 8.1802 116.4306 66.9355 68.6599 176.3310 29 F 4.1944 8.5454 122.0612 61.5501 39.4814 177.4601 30 F 4.0477 8.7282 117.7856 60.3043 38.4131 177.3532 31 E 4.0182 8.3318 118.4946 59.1066 29.4486 178.3273 32 D 4.3969 7.3398 117.3783 57.0837 40.9874 178.2643 33 V 3.6815 7.2008 117.0795 63.3536 31.9031 175.5769 34 C 4.9869 7.4825 115.4026 57.7871 30.9050 174.1304 35 T 4.3058 8.2527 112.5846 60.9547 70.7353 175.9477 36 I 3.7093 8.2537 122.0516 64.9107 37.0565 178.3262 37 N 4.3528 8.1562 116.4721 56.3873 38.3954 177.2267 38 E 3.9559 8.2191 119.9536 59.3502 29.5950 179.1804 39 L 3.9415 7.8600 120.0942 58.1242 42.0615 179.0146 40 L 4.0495 8.1789 119.0738 57.7562 41.4149 179.6756 41 S 4.1396 8.2802 115.3996 61.5186 62.6919 176.7111 42 L 4.0091 7.8897 121.6508 57.9442 41.3959 179.5348 43 S 4.1362 8.2139 113.0858 61.3717 62.2268 176.0013 44 Q 4.0008 8.4653 122.6108 59.2317 28.8397 178.3493 45 R 3.9527 8.3282 119.4748 59.1505 30.1838 178.8725 46 F 4.3692 8.6966 120.7515 61.3546 39.2527 176.7831 47 E 3.8274 8.2128 117.6811 59.2291 29.4953 178.4463 48 V 3.5686 7.7072 117.0276 65.9882 31.7278 177.4916 49 A 3.8067 7.7628 120.2956 54.7404 17.9752 179.7013 50 K 3.2239 7.3242 113.4707 57.4397 31.7733 178.2066 *52 L 4.1423 7.8270 119.5062 54.6553 43.4480 179.3149 53 T 3.8414 7.8501 107.6910 64.7087 68.4900 175.0047 54 D 4.4488 8.2416 120.0743 53.8894 40.2813 177.1037 55 K 3.8870 7.8130 115.7294 56.8537 30.4615 175.8322 56 R 3.9660 7.2119 117.7759 56.4561 30.6371 176.8486 57 T 4.2662 8.1749 117.0250 61.7936 69.5043 174.9804 58 Y 3.9578 8.8462 123.5048 61.2334 37.7824 179.0007 59 L 4.0404 7.9770 120.4425 58.2898 42.3417 178.1761 60 D 4.4148 8.2166 118.3315 57.7469 40.7905 179.2914 61 I 3.6143 7.9268 119.8825 64.5062 37.1577 178.4184 62 S 4.2336 8.6820 114.5814 61.2965 61.8879 175.9298 63 E 3.8809 8.1671 121.5124 59.2761 29.5749 178.4200 64 K 4.1307 8.3137 118.7747 58.4949 32.3892 177.8197 65 T 4.4826 7.9466 107.9653 60.2426 69.9701 174.8923 66 G 4.4137 8.1522 108.1959 45.5203 0.0000 173.2601 67 A 4.1319 7.8324 122.6055 51.2181 19.1157 179.5716 68 S 4.3718 8.4796 117.4918 58.4200 65.1885 175.5268 69 T 4.0294 8.6640 119.7154 67.1516 68.1919 176.4979 70 A 4.0937 8.0397 121.9124 55.4552 18.4616 179.7186 71 T 3.8285 7.6211 114.2364 66.8908 68.4961 177.0657 72 I 3.5567 7.7875 121.7178 64.3358 37.0536 178.3837 73 S 4.2426 8.6394 114.4248 61.5472 62.1858 176.5551 74 R 3.9946 7.9842 120.7906 59.1362 29.7819 179.1901 75 V 3.6214 7.7572 118.0221 66.0683 31.4859 177.4374 76 N 4.2427 8.3332 116.9938 56.8323 38.7421 176.6712 77 R 4.0599 8.2836 119.9933 59.4596 30.1122 178.7537 78 S 4.2177 8.1465 114.9505 61.7125 62.7327 176.3250 79 L 4.0659 8.0875 120.5728 58.3095 41.4743 179.2610 80 N 4.2864 8.1598 115.0570 55.3703 38.5732 175.5628 81 Y 4.8839 7.8800 113.6475 57.2551 40.5214 177.0347 82 G 4.0596 8.1521 113.9894 46.0233 0.0000 174.2751 83 N 4.6316 8.8038 119.8863 52.6380 38.8246 175.1968 84 D 4.6241 8.2738 117.0706 55.1163 38.6920 175.8625 85 G 3.3787 7.4927 110.8255 48.9944 0.0000 175.4297 86 Y 3.8994 7.8481 117.6355 60.8714 38.0554 180.2044 87 E 4.4029 7.6292 119.3139 56.3793 28.6846 178.8934 *89 V 4.0553 7.8883 112.4633 60.9037 33.7271 178.0237 90 F 4.4907 8.1589 118.2428 60.8959 39.0129 176.8385 91 S 4.3455 8.3817 115.6972 62.0219 62.9478 177.7250 92 R 4.9709 7.4524 115.2756 56.3711 29.1361 178.5477 *94 K 4.3138 7.9993 120.5472 56.3546 34.0786 176.7630 95 E 4.1814 7.9761 118.1545 59.0886 29.6728 177.1597 96 K 4.1480 7.7429 121.5590 56.8231 33.1597 175.5004 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 3 K 8.31 4.17 0.00 1.73 1.91 0.00 1.74 0.00 0.00 1.71 0.00 0.00 2.90 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.32 1.44 7.81 4 K 7.96 4.08 0.00 1.83 1.69 0.00 1.80 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.39 1.48 7.81 5 I 9.04 4.13 1.87 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.79 0.92 0.00 0.00 6 R 7.72 4.28 0.00 1.83 1.95 0.00 3.17 0.00 0.00 3.29 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.64 0.00 7 T 7.50 4.71 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 1.14 0.00 0.00 8 E 8.67 3.92 0.00 1.94 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 2.38 0.00 9 E 7.96 3.81 0.00 1.96 1.92 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 2.36 2.39 0.00 10 V 7.40 3.23 1.92 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 0.16 0.00 0.00 0.79 0.00 0.00 11 D 8.03 4.39 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 12 H 8.11 4.32 0.00 3.25 3.29 0.00 5.62 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 L 7.87 4.00 0.00 1.73 1.62 1.09 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 14 F 8.39 4.63 0.00 3.21 2.92 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 15 E 8.57 3.94 0.00 2.07 2.16 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 2.30 2.33 0.00 16 A 7.91 3.92 1.08 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 0.00 0.00 0.00 0.00 0.00 17 I 7.69 3.38 2.08 0.00 0.00 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 1.56 1.08 1.04 0.00 0.00 18 L 8.13 4.09 0.00 1.56 1.70 0.93 0.74 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 19 C 7.39 4.32 0.00 3.08 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 20 L 7.16 4.26 0.00 1.67 1.63 0.83 0.36 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 21 K 9.12 4.53 0.00 1.78 1.85 0.00 1.63 0.00 0.00 1.89 0.00 0.00 3.01 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.62 1.33 7.81 22 N 7.64 4.85 0.00 3.00 2.94 0.00 0.00 6.21 6.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 K 8.73 3.91 0.00 1.92 2.13 0.00 1.74 0.00 0.00 1.88 0.00 0.00 3.14 0.00 0.00 3.23 0.00 0.00 0.00 0.00 1.60 1.59 7.81 24 E 8.30 4.15 0.00 2.24 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 2.47 2.39 0.00 25 E 8.89 4.09 0.00 2.15 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 2.36 2.61 0.00 26 C 8.12 4.36 0.00 3.12 3.05 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 27 Y 8.20 4.13 0.00 3.26 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 0.00 28 T 8.18 3.97 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 1.28 0.00 0.00 29 F 8.55 4.19 0.00 2.98 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 30 F 8.73 4.05 0.00 3.20 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 31 E 8.33 4.02 0.00 2.10 2.21 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 2.35 2.39 0.00 32 D 7.34 4.40 0.00 2.72 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 33 V 7.20 3.68 1.59 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 0.70 0.00 0.00 -0.02 0.00 0.00 34 C 7.48 4.99 0.00 3.15 2.84 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 35 T 8.25 4.31 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 36 I 8.25 3.71 1.89 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.60 0.93 0.00 0.00 37 N 8.16 4.35 0.00 2.82 2.88 0.00 0.00 7.07 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 38 E 8.22 3.96 0.00 2.20 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 2.35 2.33 0.00 39 L 7.86 3.94 0.00 1.81 1.68 0.72 0.54 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 40 L 8.18 4.05 0.00 1.94 1.72 0.95 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 41 S 8.28 4.14 0.00 4.03 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 42 L 7.89 4.01 0.00 1.80 1.67 0.87 0.82 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 43 S 8.21 4.14 0.00 3.89 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 0.00 44 Q 8.47 4.00 0.00 2.27 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.57 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 45 R 8.33 3.95 0.00 2.16 2.16 0.00 3.28 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.81 0.00 46 F 8.70 4.37 0.00 3.28 3.29 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 47 E 8.21 3.83 0.00 2.05 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 2.26 2.31 0.00 48 V 7.71 3.57 2.21 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 0.69 0.00 0.00 0.93 0.00 0.00 49 A 7.76 3.81 0.46 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 0.00 0.00 50 K 7.32 3.22 0.00 1.37 1.62 0.00 0.61 0.00 0.00 0.67 0.00 0.00 2.71 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.09 1.16 7.81 *52 L 7.83 4.14 0.00 1.81 1.61 0.84 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 53 T 7.85 3.84 4.18 0.00 0.00 0.00 0.00 0.00 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 54 D 8.24 4.45 0.00 2.70 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.81 3.89 0.00 1.86 1.87 0.00 1.70 0.00 0.00 1.80 0.00 0.00 2.89 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.33 1.47 7.81 56 R 7.21 3.97 0.00 1.71 1.75 0.00 3.35 0.00 0.00 3.17 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.58 0.00 57 T 8.17 4.27 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 1.27 0.00 0.00 58 Y 8.85 3.96 0.00 3.00 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 59 L 7.98 4.04 0.00 1.72 1.68 0.96 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 60 D 8.22 4.41 0.00 2.97 2.71 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 61 I 7.93 3.61 1.87 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 1.29 0.96 0.75 0.00 0.00 62 S 8.68 4.23 0.00 4.04 3.89 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 63 E 8.17 3.88 0.00 2.22 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 0.00 2.32 2.31 0.00 64 K 8.31 4.13 0.00 1.72 1.90 0.00 1.69 0.00 0.00 1.74 0.00 0.00 3.19 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.42 1.46 7.81 65 T 7.95 4.48 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 1.25 0.00 0.00 66 G 8.15 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 67 A 7.83 4.13 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 68 S 8.48 4.37 0.00 4.09 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 69 T 8.66 4.03 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 1.31 0.00 0.00 70 A 8.04 4.09 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 71 T 7.62 3.83 4.43 0.00 0.00 0.00 0.00 0.00 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 72 I 7.79 3.56 1.69 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 1.20 0.67 -0.12 0.00 0.00 73 S 8.64 4.24 0.00 4.06 4.15 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 0.00 0.00 0.00 0.00 74 R 7.98 3.99 0.00 2.11 2.02 0.00 3.22 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.95 0.00 75 V 7.76 3.62 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 0.82 0.00 0.00 1.01 0.00 0.00 76 N 8.33 4.24 0.00 2.99 3.00 0.00 0.00 6.91 8.18 0.00 0.00 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 8.28 4.06 0.00 2.24 2.24 0.00 3.26 0.00 0.00 3.63 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.93 0.00 78 S 8.15 4.22 0.00 4.40 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 79 L 8.09 4.07 0.00 1.71 1.74 0.84 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 80 N 8.16 4.29 0.00 2.11 1.56 0.00 0.00 6.87 8.15 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 81 Y 7.88 4.88 0.00 2.97 2.90 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 82 G 8.15 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 83 N 8.80 4.63 0.00 2.71 2.81 0.00 0.00 6.87 8.08 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 84 D 8.27 4.62 0.00 2.86 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 85 G 7.49 3.38 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 0.00 86 Y 7.85 3.90 0.00 2.97 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 87 E 7.63 4.40 0.00 1.92 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 2.36 2.37 0.00 *89 V 7.89 4.06 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 0.68 0.00 0.00 0.92 0.00 0.00 90 F 8.16 4.49 0.00 3.19 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 91 S 8.38 4.35 0.00 3.90 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 92 R 7.45 4.97 0.00 1.80 1.96 0.00 3.15 0.00 0.00 3.18 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.54 0.00 *94 K 8.00 4.31 0.00 2.03 2.02 0.00 1.79 0.00 0.00 1.69 0.00 0.00 2.94 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.33 1.48 7.81 95 E 7.98 4.18 0.00 2.28 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 2.34 2.40 0.00 96 K 7.74 4.15 0.00 1.68 1.65 0.00 1.67 0.00 0.00 1.75 0.00 0.00 3.10 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.36 1.50 7.81 * Residues marked with a * may have inaccurate shift predictions.