NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -3 Y 4.9750 7.9876 121.6779 57.8905 41.0974 176.5334 -2 F 3.9896 7.6796 118.7230 57.9537 38.5866 175.0479 -1 Q 3.8895 7.7753 122.2191 58.8560 30.0211 179.0758 0 G 3.7853 7.6115 109.1941 44.9509 0.0000 172.6379 -1 C 4.0995 7.7753 121.0191 61.3560 28.6211 177.6758 0 L 4.1653 7.4415 122.1941 54.9509 40.8262 175.3379 4 S 4.2686 8.5777 120.2450 58.5361 63.4962 173.5520 5 I 4.3569 8.0128 124.7652 58.9102 38.3339 173.9637 6 P 4.6859 0.0000 0.0000 63.2782 31.8966 175.9027 7 S 4.8921 9.1173 119.7975 56.7338 66.7155 172.9329 8 Q 3.8464 8.5095 125.9510 54.8103 30.6974 174.8091 9 V 4.1240 8.5303 127.1108 63.1629 31.9728 176.3626 10 V 4.5007 8.6096 120.6178 61.2954 33.3649 175.6632 11 A 4.6759 7.5353 120.9239 50.7640 22.7078 175.3292 12 V 4.4828 8.2126 119.0753 61.3241 34.7919 174.3288 13 D 4.8282 9.1196 128.3128 52.6241 42.1030 175.9750 14 N 4.5979 8.7685 122.7590 54.7947 39.2467 176.7585 15 E 4.1349 8.2234 117.5409 58.8393 29.8511 177.7131 16 R 4.0409 8.6427 117.3190 56.4665 31.0384 175.6259 17 Q 3.3947 7.9222 116.4139 57.5344 26.2942 172.2177 18 S 5.2339 8.1406 111.0552 56.7535 67.5974 174.7486 19 V 4.9351 8.8153 113.1645 59.9907 35.9702 174.6297 20 T 5.0646 8.6187 118.6305 62.0718 71.2530 174.1997 21 V 4.8907 8.7085 118.3066 59.5861 35.7229 173.9666 22 D 5.2993 8.8696 121.6282 52.8692 44.2775 174.6468 23 T 4.5796 8.8951 122.4049 61.3999 71.3310 174.2896 24 L 3.6881 9.7621 129.3461 55.6496 39.3911 176.0932 25 G 3.9488 8.6893 106.6422 44.7160 0.0000 173.7425 26 V 4.3223 7.8092 120.7139 61.2979 33.3460 174.6078 27 R 5.2154 8.5666 126.5735 54.8315 32.0937 175.8892 28 R 4.7252 8.7570 120.9611 54.5588 34.6968 173.9670 29 D 5.1860 8.7021 122.4706 53.6865 42.1708 176.0557 30 V 4.5118 8.8533 122.4072 60.6011 35.6077 174.5592 31 S 4.4618 8.7027 121.3126 58.8333 62.6902 175.1377 32 S 4.2908 8.8611 123.5540 61.6485 62.5948 175.5359 33 H 4.2517 8.1569 115.6680 57.5933 28.5268 175.9968 34 L 4.2495 7.5295 120.3475 53.6429 39.9665 176.2270 *36 T 4.3629 8.0541 113.4979 60.8878 70.7254 173.9993 37 E 4.6889 7.7450 117.8145 53.4637 32.6215 172.7539 38 P 4.2245 0.0000 0.0000 63.3123 31.3747 175.6447 39 L 4.8386 8.3820 122.0374 52.7188 44.4643 175.2046 40 A 4.7674 9.1261 123.5025 49.5066 22.2700 175.4607 41 I 3.7668 8.1817 118.9876 63.0580 38.1091 176.3007 42 G 3.9749 9.2079 115.8126 45.4671 0.0000 173.5513 43 D 4.7218 7.8262 119.4896 54.6064 42.1757 174.8359 44 Y 4.9755 8.5750 117.5126 56.4816 40.6067 175.6190 45 V 4.6917 8.8503 115.1536 59.5695 36.3602 174.4227 46 L 5.2308 8.3670 121.7371 52.8740 44.3485 176.9007 47 I 4.0083 8.4581 116.8312 60.5988 38.6897 174.7441 48 H 4.8447 8.4815 120.4453 54.5077 31.4531 172.9113 49 I 4.2339 8.2430 127.6937 59.6283 38.7037 176.2310 50 G 3.0098 7.3860 108.7283 45.8843 0.0000 171.3714 51 F 4.6749 8.3375 119.3487 56.5264 39.4519 176.1747 52 V 3.9713 8.1637 126.9406 61.7142 33.5365 173.8454 *54 N 4.4766 8.4067 115.6985 52.9972 39.3459 174.2491 55 K 4.1963 8.5906 124.7902 55.9711 33.0627 175.6604 56 I 4.6792 7.8222 117.6436 57.9154 40.9472 175.0121 57 D 4.3943 8.4238 120.1208 54.2728 42.4878 176.8675 58 R 3.8817 8.6458 126.4193 59.7801 30.1353 178.4819 59 N 4.3820 8.1872 115.6880 56.2946 38.5759 176.9254 60 D 4.3476 8.6138 120.1634 57.2714 40.9651 178.6785 61 A 3.9910 8.1063 121.1115 55.3408 18.2161 179.7517 62 L 3.9790 8.1059 116.4097 57.9271 41.7725 179.5689 63 Q 4.1720 8.3366 118.3666 59.0082 28.7493 178.8617 64 S 4.3111 8.3522 115.4178 61.5851 62.8599 176.4981 65 L 4.2049 8.2038 122.3551 57.3642 41.2545 178.9525 66 E 3.9537 7.9270 118.2756 59.2499 29.5145 178.9682 67 L 3.9745 7.9934 118.8455 57.9677 41.6998 178.8610 68 Y 4.0622 8.1527 116.1638 61.3413 37.7691 178.6964 69 Q 4.0397 8.4951 118.9892 58.9678 28.4742 178.5100 70 E 3.9297 8.3355 120.2161 59.4147 29.6127 178.9833 71 I 3.7032 7.8606 119.7050 64.3635 37.2590 178.5789 72 V 3.5841 7.9951 119.0909 66.2445 31.1715 178.2728 73 S 4.1784 8.2660 113.9500 60.9247 62.6158 176.1157 74 K 4.1965 7.3624 121.0617 59.0770 32.3880 178.2583 75 L 4.1683 8.3586 118.4868 57.4193 41.8411 176.8833 76 E 4.1706 8.1052 122.0302 56.7024 29.4817 176.8534 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 Y 7.99 4.98 0.00 2.98 2.95 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 -2 F 7.68 3.99 0.00 3.01 2.91 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 0.00 0.00 0.00 0.00 -1 Q 7.78 3.89 0.00 1.83 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.78 0.00 0.00 0.00 0.00 0.00 2.14 2.33 0.00 0 G 7.61 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 0.00 0.00 0.00 -1 C 7.78 4.10 0.00 2.64 2.89 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 0 L 7.44 4.17 0.00 1.41 1.48 0.92 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 4 S 8.58 4.27 0.00 3.86 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 I 8.01 4.36 1.89 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.69 0.94 0.00 0.00 6 P 0.00 4.69 0.00 2.01 2.09 0.00 3.64 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.15 0.00 7 S 9.12 4.89 0.00 3.74 3.69 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 Q 8.51 3.85 0.00 1.53 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 7.00 0.00 0.00 0.00 0.00 0.00 1.98 1.44 0.00 9 V 8.53 4.12 2.10 0.00 0.00 0.00 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 0.90 0.00 0.00 10 V 8.61 4.50 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 0.68 0.00 0.00 0.95 0.00 0.00 11 A 7.54 4.68 1.18 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 0.00 0.00 12 V 8.21 4.48 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 0.81 0.00 0.00 0.91 0.00 0.00 13 D 9.12 4.83 0.00 2.71 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 14 N 8.77 4.60 0.00 2.75 2.84 0.00 0.00 7.21 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 15 E 8.22 4.13 0.00 2.08 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 2.31 2.23 0.00 16 R 8.64 4.04 0.00 1.87 2.07 0.00 3.54 0.00 0.00 3.23 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.60 0.00 17 Q 7.92 3.39 0.00 2.28 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.07 6.55 0.00 0.00 0.00 0.00 0.00 2.53 2.27 0.00 18 S 8.14 5.23 0.00 3.95 3.91 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 0.00 0.00 0.00 0.00 19 V 8.82 4.94 2.12 0.00 0.00 0.00 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 20 T 8.62 5.06 4.22 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 1.27 0.00 0.00 21 V 8.71 4.89 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 0.65 0.00 0.00 0.96 0.00 0.00 22 D 8.87 5.30 0.00 2.71 2.41 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 23 T 8.90 4.58 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 1.23 0.00 0.00 24 L 9.76 3.69 0.00 1.73 1.70 0.93 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 25 G 8.69 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 26 V 7.81 4.32 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 1.05 0.00 0.00 0.93 0.00 0.00 27 R 8.57 5.22 0.00 1.71 1.81 0.00 3.19 0.00 0.00 3.21 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.63 0.00 28 R 8.76 4.73 0.00 1.70 1.75 0.00 3.11 0.00 0.00 3.17 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.58 0.00 29 D 8.70 5.19 0.00 2.56 2.59 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 30 V 8.85 4.51 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 1.04 0.00 0.00 0.93 0.00 0.00 31 S 8.70 4.46 0.00 3.99 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 S 8.86 4.29 0.00 3.77 3.85 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 33 H 8.16 4.25 0.00 3.16 3.38 0.00 5.84 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 L 7.53 4.25 0.00 1.79 1.66 0.94 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 *36 T 8.05 4.36 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 37 E 7.75 4.69 0.00 2.04 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 0.00 2.17 2.29 0.00 38 P 0.00 4.22 0.00 2.19 2.12 0.00 3.72 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 1.99 2.00 0.00 39 L 8.38 4.84 0.00 1.61 1.57 0.91 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 40 A 9.13 4.77 1.19 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 0.00 0.00 0.00 41 I 8.18 3.77 1.85 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.70 0.90 0.00 0.00 42 G 9.21 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 0.00 0.00 0.00 43 D 7.83 4.72 0.00 2.73 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.57 4.98 0.00 2.86 2.91 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 0.00 0.00 0.00 0.00 45 V 8.85 4.69 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 0.81 0.00 0.00 0.98 0.00 0.00 46 L 8.37 5.23 0.00 1.50 1.55 0.93 0.90 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 47 I 8.46 4.01 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 1.30 0.51 0.92 0.00 0.00 48 H 8.48 4.84 0.00 3.08 3.18 0.00 5.72 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 I 8.24 4.23 1.72 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.57 1.05 0.00 0.00 50 G 7.39 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 0.00 0.00 0.00 51 F 8.34 4.67 0.00 3.18 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 52 V 8.16 3.97 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 0.84 0.00 0.00 0.97 0.00 0.00 *54 N 8.41 4.48 0.00 2.80 2.81 0.00 0.00 6.74 7.61 0.00 0.00 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 8.59 4.20 0.00 1.72 1.70 0.00 1.71 0.00 0.00 1.75 0.00 0.00 2.99 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.42 1.42 7.81 56 I 7.82 4.68 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.85 0.92 0.00 0.00 57 D 8.42 4.39 0.00 2.81 2.59 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 58 R 8.65 3.88 0.00 1.91 1.91 0.00 3.23 0.00 0.00 3.33 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.72 0.00 59 N 8.19 4.38 0.00 2.99 2.85 0.00 0.00 7.12 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 60 D 8.61 4.35 0.00 2.85 2.74 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.11 3.99 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 62 L 8.11 3.98 0.00 1.59 1.75 0.92 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 63 Q 8.34 4.17 0.00 2.17 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.79 0.00 0.00 0.00 0.00 0.00 2.39 2.47 0.00 64 S 8.35 4.31 0.00 4.24 4.28 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 65 L 8.20 4.20 0.00 1.90 1.78 0.89 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 66 E 7.93 3.95 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 2.32 2.38 0.00 67 L 7.99 3.97 0.00 1.83 1.58 0.88 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 68 Y 8.15 4.06 0.00 3.10 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 69 Q 8.50 4.04 0.00 2.35 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.79 0.00 0.00 0.00 0.00 0.00 2.42 2.54 0.00 70 E 8.34 3.93 0.00 2.24 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 2.30 2.36 0.00 71 I 7.86 3.70 2.00 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.69 0.90 0.00 0.00 72 V 8.00 3.58 2.24 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 1.05 0.00 0.00 1.01 0.00 0.00 73 S 8.27 4.18 0.00 4.02 3.92 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 74 K 7.36 4.20 0.00 1.83 1.98 0.00 1.79 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.41 1.46 7.81 75 L 8.36 4.17 0.00 1.62 1.67 0.92 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 76 E 8.11 4.17 0.00 2.10 1.86 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 2.35 2.30 0.00 * Residues marked with a * may have inaccurate shift predictions.