NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4158 8.2893 120.3261 54.2903 33.2768 175.8399 2 P 4.2345 0.0000 0.0000 62.3070 29.5242 174.1119 3 R 4.6576 8.5515 127.2513 55.0365 33.7004 175.9119 4 L 4.9977 8.2364 118.7704 53.2367 46.0842 176.1127 5 K 4.5934 8.7205 126.2377 55.4878 31.8490 174.3958 6 V 4.6659 8.5580 119.8999 59.2441 34.0105 174.5862 7 K 4.7869 8.5239 126.7687 54.2848 34.9429 174.7912 8 L 4.4666 8.5997 129.8592 55.6678 41.8816 177.2020 9 V 3.8897 8.4331 119.9820 62.9169 32.5819 176.8553 10 K 4.3576 7.7206 119.8445 54.4751 33.2976 175.9848 11 S 4.2460 8.4705 120.7346 57.8349 63.1627 172.3037 12 P 4.2435 0.0000 0.0000 64.5709 31.8038 175.6892 13 I 3.7555 7.1268 118.6908 63.9703 37.0440 174.1869 14 G 4.1965 9.4003 117.8224 46.4220 0.0000 173.5601 15 Y 4.1465 7.9627 117.6873 56.5887 38.7443 175.1684 16 P 4.4691 0.0000 0.0000 62.4394 32.2658 177.7787 17 K 3.8748 8.9123 121.1609 59.9012 31.6600 178.8956 18 D 4.4056 8.2233 117.8513 56.8581 38.9487 178.7942 19 Q 4.1058 8.3758 119.2414 58.8458 28.9958 178.4691 20 K 3.5944 8.2122 118.6725 59.6003 31.8193 178.8530 21 A 4.1101 8.2623 119.8520 54.1642 18.4329 179.3450 22 A 4.0835 8.9210 121.0234 55.2020 18.7541 179.4527 23 L 3.8586 7.9118 117.0432 58.1574 41.4948 179.7220 24 K 4.1265 7.8206 117.4960 59.3198 32.1111 178.3516 25 A 4.1366 7.9765 120.6232 54.5817 18.3374 179.0261 26 L 4.2414 7.7167 116.5495 55.4249 42.0450 177.9255 27 G 3.9521 8.5687 106.0649 45.6654 0.0000 174.5901 28 L 5.3861 7.2619 120.2750 52.2792 41.0326 176.7353 29 R 3.9148 8.2366 121.5015 56.8334 29.5971 178.3333 30 R 3.8447 8.8745 119.4799 57.0341 31.5738 175.4883 31 L 4.2039 8.1971 123.3920 56.2219 42.7129 176.6803 32 Q 4.2168 8.7540 124.2211 55.1938 27.6706 173.1267 33 Q 4.1339 7.7098 120.0465 56.1685 29.8138 175.3497 34 E 4.6834 8.6302 125.9004 55.9439 31.6195 175.7896 35 R 4.3146 7.9829 116.7122 55.9449 34.3923 173.5249 36 V 5.3846 8.5233 119.5748 59.5819 33.7392 175.5056 37 L 4.6059 7.8660 123.2243 53.9265 45.6847 174.7080 38 E 4.4442 8.7031 125.1840 57.7886 30.6735 177.9676 39 D 4.5586 8.2291 107.4216 53.6376 42.4860 174.5847 40 T 4.5166 7.2126 112.1789 59.5735 71.9359 174.3373 41 P 4.2909 0.0000 0.0000 65.1586 30.8557 179.0128 42 A 3.9489 7.7983 118.7769 55.3609 17.3980 179.1290 43 I 3.7666 8.0341 118.5756 64.6291 37.1004 179.0360 44 R 4.1663 8.3994 118.6513 60.3421 30.0368 179.4258 45 G 3.7824 7.9037 103.0178 47.5045 0.0000 175.6422 46 N 4.2754 8.1167 118.0871 55.7521 38.7600 177.5498 47 V 3.4769 6.9544 117.6228 66.3301 31.6898 177.7879 48 E 4.0750 8.3517 118.0250 59.4005 29.2145 178.9468 49 K 3.8932 7.6165 117.8992 59.0380 31.7796 178.0538 50 V 4.0133 7.7534 110.0823 60.6732 31.7206 177.3246 51 A 4.1347 7.9244 125.4096 55.8084 18.2077 179.8114 52 H 4.6551 8.0718 106.7162 56.6397 28.7020 175.3273 53 L 4.6749 9.1619 119.1706 54.1389 43.9717 176.0761 54 V 4.8291 7.6532 118.0458 60.9487 35.1748 175.1878 55 R 4.4910 8.5759 124.3314 54.5379 31.9274 176.1754 56 V 4.1880 8.1898 124.3577 62.1574 33.3297 174.1336 57 E 4.8213 7.7305 120.1486 55.6706 33.7019 174.5180 58 V 4.6045 8.4998 124.0607 61.3387 33.4900 174.6787 59 V 4.4106 8.2309 128.5707 61.8716 35.5380 175.6473 *60 E 4.1603 8.6202 116.6859 56.1158 30.3181 172.4166 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 8.29 4.42 0.00 2.02 2.17 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.53 0.00 2 P 0.00 4.23 0.00 2.25 2.10 0.00 3.80 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 1.98 2.04 0.00 3 R 8.55 4.66 0.00 1.79 1.97 0.00 3.34 0.00 0.00 3.29 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.56 0.00 4 L 8.24 5.00 0.00 1.53 1.50 0.96 0.77 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 5 K 8.72 4.59 0.00 1.82 1.70 0.00 1.61 0.00 0.00 1.80 0.00 0.00 2.84 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.38 1.40 7.81 6 V 8.56 4.67 2.06 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 0.69 0.00 0.00 0.96 0.00 0.00 7 K 8.52 4.79 0.00 1.81 1.61 0.00 1.62 0.00 0.00 1.56 0.00 0.00 2.76 0.00 0.00 3.24 0.00 0.00 0.00 0.00 1.31 1.46 7.81 8 L 8.60 4.47 0.00 1.77 1.54 0.96 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 9 V 8.43 3.89 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 0.72 0.00 0.00 1.01 0.00 0.00 10 K 7.72 4.36 0.00 1.70 1.62 0.00 1.86 0.00 0.00 1.75 0.00 0.00 3.26 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.37 1.44 7.81 11 S 8.47 4.25 0.00 3.88 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 12 P 0.00 4.24 0.00 2.25 2.20 0.00 3.78 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 1.96 0.00 13 I 7.13 3.76 1.93 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 1.26 0.56 0.94 0.00 0.00 14 G 9.40 4.20 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 0.00 15 Y 7.96 4.15 0.00 2.95 3.02 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 16 P 0.00 4.47 0.00 2.59 1.92 0.00 3.79 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.13 0.00 17 K 8.91 3.87 0.00 1.78 1.90 0.00 1.73 0.00 0.00 1.90 0.00 0.00 3.02 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.55 1.48 7.81 18 D 8.22 4.41 0.00 2.84 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 19 Q 8.38 4.11 0.00 2.31 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.77 0.00 0.00 0.00 0.00 0.00 2.44 2.47 0.00 20 K 8.21 3.59 0.00 1.81 1.88 0.00 1.69 0.00 0.00 1.85 0.00 0.00 3.19 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.56 1.57 7.81 21 A 8.26 4.11 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 22 A 8.92 4.08 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 23 L 7.91 3.86 0.00 1.81 1.72 0.85 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 24 K 7.82 4.13 0.00 1.77 1.84 0.00 1.80 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.45 7.81 25 A 7.98 4.14 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 26 L 7.72 4.24 0.00 1.79 1.71 0.89 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 27 G 8.57 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 0.00 0.00 0.00 28 L 7.26 5.39 0.00 1.61 1.62 0.89 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.24 3.91 0.00 1.79 1.73 0.00 3.24 0.00 0.00 3.22 7.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.64 0.00 30 R 8.87 3.84 0.00 1.86 1.89 0.00 3.11 0.00 0.00 3.26 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.66 0.00 31 L 8.20 4.20 0.00 1.59 1.56 0.91 0.91 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 32 Q 8.75 4.22 0.00 2.14 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.61 0.00 0.00 0.00 0.00 0.00 2.23 2.36 0.00 33 Q 7.71 4.13 0.00 2.30 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.83 6.84 0.00 0.00 0.00 0.00 0.00 2.34 2.33 0.00 34 E 8.63 4.68 0.00 1.88 1.84 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 2.27 2.29 0.00 35 R 7.98 4.31 0.00 1.82 1.70 0.00 3.05 0.00 0.00 3.15 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.49 0.00 36 V 8.52 5.38 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 0.90 0.00 0.00 0.92 0.00 0.00 37 L 7.87 4.61 0.00 1.52 1.53 0.96 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 38 E 8.70 4.44 0.00 1.90 1.79 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 2.28 2.35 0.00 39 D 8.23 4.56 0.00 2.70 2.51 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.21 4.52 4.24 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 1.21 0.00 0.00 41 P 0.00 4.29 0.00 2.18 2.14 0.00 3.59 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.14 0.00 42 A 7.80 3.95 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 43 I 8.03 3.77 1.87 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 1.55 1.09 0.90 0.00 0.00 44 R 8.40 4.17 0.00 2.11 2.14 0.00 3.15 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.87 0.00 45 G 7.90 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 0.00 0.00 0.00 46 N 8.12 4.28 0.00 2.81 2.86 0.00 0.00 6.48 7.68 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 47 V 6.95 3.48 2.18 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 0.81 0.00 0.00 0.96 0.00 0.00 48 E 8.35 4.07 0.00 2.06 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 2.57 2.46 0.00 49 K 7.62 3.89 0.00 1.79 2.02 0.00 1.78 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.49 1.53 7.81 50 V 7.75 4.01 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 0.94 0.00 0.00 51 A 7.92 4.13 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 52 H 8.07 4.66 0.00 3.32 3.48 0.00 5.67 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 L 9.16 4.67 0.00 1.45 1.55 0.39 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 54 V 7.65 4.83 2.03 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 0.78 0.00 0.00 0.86 0.00 0.00 55 R 8.58 4.49 0.00 1.77 1.82 0.00 3.16 0.00 0.00 3.08 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.52 0.00 56 V 8.19 4.19 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 0.73 0.00 0.00 0.91 0.00 0.00 57 E 7.73 4.82 0.00 2.06 1.85 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 2.07 2.10 0.00 58 V 8.50 4.60 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 0.82 0.00 0.00 0.93 0.00 0.00 59 V 8.23 4.41 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 0.79 0.00 0.00 0.95 0.00 0.00 *60 E 8.62 4.16 0.00 1.77 1.75 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 0.00 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.