NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.2724 8.3144 120.1351 55.8852 33.5253 175.0991 3 R 3.8677 8.4461 123.6186 54.8871 30.6457 173.9656 4 P 4.3831 0.0000 0.0000 62.6746 32.9421 175.8002 5 R 4.1277 8.3026 120.7142 56.0832 30.8024 175.7683 6 T 4.4284 8.0479 114.9432 59.9849 70.3257 172.4463 7 A 4.4901 7.9269 125.5710 49.9720 21.2779 175.9946 8 F 4.6716 8.1541 120.9119 56.5356 40.3154 176.7115 9 S 4.5144 8.4644 119.7723 57.8085 65.2158 175.5544 10 S 4.1166 8.4864 117.0347 61.5251 62.6649 176.1079 11 E 3.8835 8.1169 122.4650 59.0254 29.3817 178.6597 12 Q 3.8538 7.9800 117.8861 59.0368 28.8587 178.7925 13 L 3.5983 8.0148 119.7545 57.4890 41.5721 179.5220 14 A 3.9436 8.1166 120.9451 55.0112 18.3561 179.7246 15 R 3.7431 7.8446 117.2404 59.3622 30.0953 178.4463 16 L 3.5452 7.7100 119.1577 57.8380 41.4347 179.8113 17 K 4.1466 7.7031 117.9962 59.4858 31.7389 179.3376 18 R 3.9318 7.7728 118.1682 59.3163 30.2203 178.0294 19 E 4.1516 8.1062 118.9995 59.4213 28.3329 178.5247 20 F 4.4638 8.6201 122.3433 60.7375 39.1033 176.5392 21 N 4.5708 8.2672 116.0492 56.1784 38.7501 176.2946 22 E 4.3563 7.9534 119.4337 57.3899 30.0475 176.7580 23 N 4.7506 7.2702 115.6034 52.6316 41.9166 174.8736 24 R 3.6322 8.4716 124.1846 57.1955 30.5080 175.9102 25 Y 4.7691 8.1248 115.7565 55.9036 40.7817 174.8012 26 L 4.4516 8.2947 123.2596 53.2437 43.5808 177.4103 27 T 4.2971 8.0841 114.0672 60.5932 71.3748 175.3916 28 E 3.8589 8.5612 121.4811 59.6227 29.5615 178.7982 29 R 3.8627 7.9183 118.0588 59.3973 30.1288 178.2979 30 R 3.8188 7.6307 117.1376 59.2822 30.0265 178.2037 31 R 3.7970 8.0085 118.6151 59.6193 29.9080 178.4229 32 Q 3.9584 8.1558 117.4685 59.1333 28.7990 178.6374 33 Q 3.9767 8.1794 119.1147 59.1501 28.8062 179.0770 34 L 4.0104 8.1112 121.1702 58.0961 42.1462 179.1337 35 S 4.1381 8.3851 115.5910 61.5752 62.6867 176.5844 36 S 4.1243 8.4012 116.2142 61.4214 61.9021 176.1064 37 E 3.9714 8.1251 120.4700 58.9368 29.3691 178.4649 38 L 4.3362 8.0332 116.5746 53.9233 42.4092 176.6540 39 G 3.9315 7.6654 106.4230 46.9145 0.0000 173.6907 40 L 4.8501 7.7959 117.7076 51.8965 44.9720 176.7252 41 N 4.4439 8.6445 120.3865 53.7390 39.6769 175.6824 42 E 4.3495 9.2131 125.3151 58.9935 29.5204 179.5329 43 A 4.1160 8.4665 120.9009 55.1081 18.3030 179.7550 44 Q 4.1479 8.1021 116.4224 59.0844 28.8204 179.0931 45 V 3.6619 7.8434 118.7671 65.9305 31.7513 177.5929 46 K 4.0388 8.5931 120.0001 59.7136 31.9263 178.8878 47 G 3.7094 8.3362 105.8470 47.4761 0.0000 175.4384 48 W 4.0655 8.7096 131.1205 60.3481 30.7139 178.0561 49 F 3.9774 8.8222 117.7838 60.2819 38.2003 177.5770 50 K 3.9625 8.2773 119.2262 59.7947 32.0234 178.7278 51 N 4.2607 8.2613 116.8776 56.2898 38.3936 177.1690 52 M 3.3270 7.6361 119.9902 58.3208 32.0168 178.3526 53 R 4.0361 8.0060 118.0569 59.4485 30.2521 178.9492 54 A 3.9880 7.7399 120.3547 54.7553 18.3683 179.6303 55 K 3.7945 8.1111 118.4652 59.8022 32.0672 179.1941 56 I 3.8238 7.5887 118.8467 63.8717 37.1024 177.9969 57 K 4.1697 8.1883 122.6793 59.9502 32.0980 179.4344 *58 K 4.1806 7.8829 123.1628 59.2292 31.7302 179.9817 59 S 4.6448 7.9041 118.4496 59.0510 63.0245 173.8993 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 2 K 8.31 4.27 0.00 2.03 1.82 0.00 1.83 0.00 0.00 1.70 0.00 0.00 2.83 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.01 7.81 3 R 8.45 3.87 0.00 1.87 1.85 0.00 3.29 0.00 0.00 3.27 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.73 0.00 4 P 0.00 4.38 0.00 2.06 1.96 0.00 3.73 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 2.02 2.11 0.00 5 R 8.30 4.13 0.00 1.76 1.80 0.00 3.13 0.00 0.00 3.14 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.60 0.00 6 T 8.05 4.43 4.11 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 0.00 0.00 0.00 0.74 0.00 0.00 7 A 7.93 4.49 1.13 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 0.00 0.00 0.00 0.00 0.00 8 F 8.15 4.67 0.00 3.06 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 9 S 8.46 4.51 0.00 4.06 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 10 S 8.49 4.12 0.00 4.07 4.17 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 11 E 8.12 3.88 0.00 2.04 1.97 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 2.35 2.38 0.00 12 Q 7.98 3.85 0.00 2.42 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.57 0.00 0.00 0.00 0.00 0.00 2.36 2.40 0.00 13 L 8.01 3.60 0.00 1.79 1.68 1.01 0.66 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 14 A 8.12 3.94 1.28 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 0.00 0.00 0.00 0.00 0.00 0.00 15 R 7.84 3.74 0.00 1.88 1.94 0.00 3.13 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.64 0.00 16 L 7.71 3.55 0.00 0.55 0.13 -0.54 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 17 K 7.70 4.15 0.00 1.86 1.92 0.00 1.70 0.00 0.00 1.62 0.00 0.00 2.99 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.65 1.67 7.81 18 R 7.77 3.93 0.00 1.89 2.22 0.00 3.26 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 1.66 1.66 0.00 19 E 8.11 4.15 0.00 2.45 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.62 0.00 20 F 8.62 4.46 0.00 3.19 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 0.00 21 N 8.27 4.57 0.00 2.99 3.06 0.00 0.00 7.22 7.75 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 22 E 7.95 4.36 0.00 2.19 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 2.53 2.48 0.00 23 N 7.27 4.75 0.00 2.68 2.68 0.00 0.00 7.26 7.53 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 24 R 8.47 3.63 0.00 1.36 1.26 0.00 2.96 0.00 0.00 2.92 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.97 0.00 25 Y 8.12 4.77 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 26 L 8.29 4.45 0.00 1.43 1.38 0.51 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 27 T 8.08 4.30 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 1.20 0.00 0.00 28 E 8.56 3.86 0.00 2.04 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 2.49 2.37 0.00 29 R 7.92 3.86 0.00 1.91 1.90 0.00 3.23 0.00 0.00 3.26 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.68 0.00 30 R 7.63 3.82 0.00 1.94 2.00 0.00 3.16 0.00 0.00 3.05 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.62 0.00 31 R 8.01 3.80 0.00 1.89 2.04 0.00 3.32 0.00 0.00 3.14 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 32 Q 8.16 3.96 0.00 2.29 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.54 0.00 0.00 0.00 0.00 0.00 2.55 2.59 0.00 33 Q 8.18 3.98 0.00 2.32 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.82 0.00 0.00 0.00 0.00 0.00 2.38 2.37 0.00 34 L 8.11 4.01 0.00 1.85 1.73 0.91 0.95 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 35 S 8.39 4.14 0.00 4.03 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 0.00 36 S 8.40 4.12 0.00 3.91 4.04 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 37 E 8.13 3.97 0.00 2.11 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 2.34 2.34 0.00 38 L 8.03 4.34 0.00 1.67 1.68 0.82 0.72 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 39 G 7.67 3.93 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 0.00 40 L 7.80 4.85 0.00 1.65 1.66 0.90 1.11 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 41 N 8.64 4.44 0.00 2.76 2.75 0.00 0.00 7.14 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 42 E 9.21 4.35 0.00 2.07 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 2.41 2.26 0.00 43 A 8.47 4.12 1.39 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 0.00 0.00 0.00 44 Q 8.10 4.15 0.00 2.44 2.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.76 0.00 0.00 0.00 0.00 0.00 2.47 2.60 0.00 45 V 7.84 3.66 2.28 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 1.11 0.00 0.00 0.96 0.00 0.00 46 K 8.59 4.04 0.00 2.00 2.06 0.00 1.73 0.00 0.00 1.68 0.00 0.00 3.00 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.51 1.53 7.81 47 G 8.34 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 48 W 8.71 4.07 0.00 3.42 3.33 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.82 3.98 0.00 3.35 3.21 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 50 K 8.28 3.96 0.00 2.01 2.04 0.00 1.68 0.00 0.00 1.68 0.00 0.00 2.98 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.45 1.53 7.81 51 N 8.26 4.26 0.00 2.58 2.67 0.00 0.00 6.74 7.70 0.00 0.00 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 M 7.64 3.33 0.00 0.58 0.57 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.81 0.00 53 R 8.01 4.04 0.00 2.03 1.97 0.00 2.73 0.00 0.00 2.26 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.95 0.00 54 A 7.74 3.99 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 55 K 8.11 3.79 0.00 1.75 1.73 0.00 1.45 0.00 0.00 1.46 0.00 0.00 2.86 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.34 1.38 7.81 56 I 7.59 3.82 2.01 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 1.36 0.67 0.97 0.00 0.00 57 K 8.19 4.17 0.00 1.95 1.84 0.00 1.82 0.00 0.00 1.75 0.00 0.00 3.07 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.47 7.81 *58 K 7.88 4.18 0.00 1.92 1.71 0.00 1.86 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.62 0.00 0.00 0.00 0.00 1.39 1.35 7.81 59 S 7.90 4.64 0.00 3.83 3.78 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 * Residues marked with a * may have inaccurate shift predictions.