NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 15 S 4.4871 8.3349 117.1097 58.0311 64.0417 172.2189 16 I 4.4545 8.4669 118.0982 61.1200 38.3701 174.6810 17 R 4.6796 9.5063 125.3394 53.9708 33.0177 171.7932 18 L 3.3738 8.2979 123.6660 52.2147 42.5254 175.3854 19 P 4.3103 0.0000 0.0000 62.1826 32.1109 176.9662 20 A 3.9075 8.7792 122.7878 55.9149 18.1364 179.2566 21 H 4.5076 8.1459 107.6078 56.8916 28.7796 175.5678 22 L 4.5207 7.6934 119.2235 54.6441 42.2633 177.6032 23 R 4.1450 7.6993 118.9929 57.7602 30.2834 177.2754 24 L 4.3210 7.7647 117.8145 55.0956 41.3118 176.8546 25 Q 3.9267 8.6880 119.0065 55.5326 29.3652 176.0779 26 P 2.0000 0.0000 0.0000 64.7906 31.2746 178.4412 27 I 3.3537 6.9568 116.4689 63.1504 37.8508 175.5987 28 Y 4.8132 7.2808 116.0230 57.6113 38.6291 175.9743 29 W 4.6773 8.0586 122.4593 56.7335 29.8323 176.4513 30 S 4.8479 9.3177 118.8524 57.3824 65.4159 175.3748 31 R 4.0020 8.4722 120.6370 59.6645 29.5994 177.7082 32 D 4.3935 8.1012 117.4823 57.2700 41.2193 177.7220 33 D 4.1810 8.1550 119.6002 57.1894 40.7845 178.8099 34 V 3.7272 7.9906 118.5236 66.1201 31.5802 177.9706 35 A 4.1536 7.9903 120.1522 55.3473 18.1569 179.6553 36 Q 4.0252 8.3998 116.9646 58.6994 28.7290 178.7652 37 W 4.2162 8.4262 129.8373 60.5169 30.6918 178.0459 38 L 3.7045 8.2193 118.9711 57.4729 40.6336 179.4349 39 K 3.9160 8.2103 119.5929 59.1927 32.1084 178.6816 40 W 4.1194 8.5085 128.5203 60.4236 30.6371 177.7238 41 A 3.4284 8.4329 121.1195 54.9474 17.2840 179.0361 42 E 3.7944 8.1501 117.8296 59.6344 29.3476 178.9341 43 N 4.2529 7.6488 115.8229 56.0617 38.4718 177.1605 44 E 3.4251 7.6485 120.4716 58.2225 29.5613 177.2879 45 F 4.6011 7.5953 114.2671 56.2607 39.6268 175.4775 46 S 3.6160 7.2368 114.3642 59.4785 60.5885 172.2668 47 L 4.4181 7.6704 118.5098 53.5012 42.8709 177.6058 48 R 4.0930 8.1142 118.8094 55.2438 30.5711 175.2607 49 P 4.6111 0.0000 0.0000 62.5831 31.6948 175.9526 50 I 4.3722 8.6882 124.4735 59.0845 38.7043 175.3067 51 D 4.4552 8.5816 125.7263 54.0472 41.5784 177.0885 52 S 4.3822 8.7676 120.4931 60.4777 63.1255 174.3840 53 N 5.0702 8.5798 118.9293 53.3420 38.8487 176.1921 54 T 3.8745 7.9610 118.3190 65.9631 68.5845 174.8558 55 F 4.6876 7.7602 118.8287 55.5361 39.4790 173.4863 56 E 4.1752 8.2139 123.1592 54.9833 28.1561 175.7422 *58 N 4.7344 8.0442 121.1758 52.0416 39.0928 176.1876 59 G 3.5660 9.0297 104.3340 47.9024 0.0000 175.9315 60 K 3.8563 8.0949 119.2470 59.2802 32.3635 178.7850 61 A 4.1487 8.2909 120.9747 55.0281 18.2900 179.2449 62 L 3.9604 8.1357 118.9801 58.4699 41.9033 178.9927 63 L 4.1381 7.7631 116.8883 56.5486 41.6178 178.4035 64 L 4.3532 7.8129 118.1095 55.0784 42.2730 177.1795 65 L 4.4483 7.2309 118.5729 54.8487 42.4362 177.2290 66 T 4.5293 8.8674 112.7079 60.3541 71.8569 176.0071 67 K 3.1280 7.7904 121.2617 59.1308 31.9541 178.0846 68 E 3.7012 7.9788 119.2146 59.3548 29.4620 178.4083 69 D 4.5851 8.0991 118.7337 57.5064 40.8441 178.7650 70 F 4.3464 8.5318 118.2218 60.7942 38.7434 177.9367 71 R 3.9790 8.1534 116.7239 59.4986 29.8999 178.4634 72 Y 4.5388 7.8839 115.5963 61.3197 37.9655 178.5104 73 R 4.2060 8.1789 118.0563 57.5876 31.1073 176.6868 74 S 4.5123 8.3307 113.2222 55.1214 62.7936 171.9663 75 P 4.5045 0.0000 0.0000 65.2799 31.4885 177.7142 76 H 4.5978 8.0154 113.9070 57.9542 29.1607 176.1319 77 S 4.6884 8.3851 111.3736 56.9532 65.8706 175.7937 78 G 4.0262 9.0198 110.1892 48.0551 0.0000 175.6607 79 D 4.4015 8.1489 121.1498 56.2305 39.3729 178.1387 80 E 3.8833 8.1597 120.4208 58.9157 29.6976 178.6126 81 L 4.0560 8.4224 119.4369 57.8676 41.6547 178.9055 82 Y 3.1703 8.3491 119.6383 60.5698 38.6346 178.0035 83 E 3.9072 8.4004 119.5065 59.0223 29.4416 179.0804 84 L 3.9600 8.2502 120.9815 58.0373 42.1194 178.7731 85 L 3.8778 8.2585 120.3399 58.2920 41.9950 178.9307 86 Q 3.7195 7.8405 118.0042 59.0290 28.5587 178.3100 87 H 4.0831 8.4151 119.3825 59.3868 29.7122 177.3729 88 I 3.7548 7.7809 120.4138 64.4755 36.9968 178.1862 89 L 4.0239 7.9306 121.4465 58.1355 41.4421 180.0316 90 K 4.1103 7.8120 123.0301 59.3408 31.7302 180.4109 91 Q 4.4402 7.7895 121.6890 56.4211 28.7719 176.1475 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 15 S 8.33 4.49 0.00 3.65 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 16 I 8.47 4.45 2.11 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.35 1.46 0.00 0.00 17 R 9.51 4.68 0.00 1.78 1.67 0.00 3.26 0.00 0.00 3.22 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.17 0.00 18 L 8.30 3.37 0.00 1.43 1.21 1.01 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 19 P 0.00 4.31 0.00 2.07 2.10 0.00 2.65 0.00 0.00 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.59 0.00 20 A 8.78 3.91 1.33 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 0.00 0.00 21 H 8.15 4.51 0.00 3.23 3.38 0.00 5.47 0.00 0.00 0.00 0.00 7.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 L 7.69 4.52 0.00 1.21 1.35 0.68 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 23 R 7.70 4.14 0.00 1.78 1.99 0.00 3.14 0.00 0.00 3.26 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.67 0.00 24 L 7.76 4.32 0.00 1.94 1.79 1.16 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 25 Q 8.69 3.93 0.00 1.82 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.95 6.87 0.00 0.00 0.00 0.00 0.00 2.36 2.42 0.00 26 P 0.00 2.00 0.00 1.32 0.49 0.00 3.11 0.00 0.00 3.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.76 0.00 27 I 6.96 3.35 1.46 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.53 -0.11 0.00 0.00 28 Y 7.28 4.81 0.00 3.16 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 29 W 8.06 4.68 0.00 3.37 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 30 S 9.32 4.85 0.00 4.09 4.08 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 31 R 8.47 4.00 0.00 1.97 2.03 0.00 3.24 0.00 0.00 3.31 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.78 0.00 32 D 8.10 4.39 0.00 2.85 2.66 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 33 D 8.16 4.18 0.00 2.96 2.11 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 0.00 34 V 7.99 3.73 2.43 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 1.28 0.00 0.00 1.27 0.00 0.00 35 A 7.99 4.15 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.40 4.03 0.00 2.15 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.75 0.00 0.00 0.00 0.00 0.00 2.64 2.51 0.00 37 W 8.43 4.22 0.00 2.64 3.32 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 38 L 8.22 3.70 0.00 1.96 1.71 1.22 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 39 K 8.21 3.92 0.00 1.88 2.05 0.00 1.67 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.49 1.47 7.81 40 W 8.51 4.12 0.00 3.43 3.39 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 41 A 8.43 3.43 1.06 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 42 E 8.15 3.79 0.00 1.99 2.05 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 2.26 2.44 0.00 43 N 7.65 4.25 0.00 2.62 2.71 0.00 0.00 6.69 7.33 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 44 E 7.65 3.43 0.00 1.16 1.12 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 0.00 1.47 1.47 0.00 45 F 7.60 4.60 0.00 3.05 2.93 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 46 S 7.24 3.62 0.00 4.01 3.88 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 47 L 7.67 4.42 0.00 1.63 1.60 0.99 0.66 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 48 R 8.11 4.09 0.00 1.74 1.76 0.00 3.31 0.00 0.00 3.12 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.35 0.00 49 P 0.00 4.61 0.00 2.03 2.00 0.00 3.66 0.00 0.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.06 0.00 50 I 8.69 4.37 1.88 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.73 0.98 0.00 0.00 51 D 8.58 4.46 0.00 2.67 2.53 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 0.00 52 S 8.77 4.38 0.00 4.06 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 53 N 8.58 5.07 0.00 2.79 3.05 0.00 0.00 6.99 7.40 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 54 T 7.96 3.87 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 0.61 0.00 0.00 55 F 7.76 4.69 0.00 3.02 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 56 E 8.21 4.18 0.00 1.99 1.96 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 2.47 2.52 0.00 *58 N 8.04 4.73 0.00 3.31 3.11 0.00 0.00 6.01 6.92 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 59 G 9.03 3.57 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 0.00 0.00 0.00 60 K 8.09 3.86 0.00 1.91 1.88 0.00 1.76 0.00 0.00 1.73 0.00 0.00 3.06 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.42 1.61 7.81 61 A 8.29 4.15 1.41 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 62 L 8.14 3.96 0.00 1.91 1.80 0.53 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 63 L 7.76 4.14 0.00 1.74 1.60 0.64 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 64 L 7.81 4.35 0.00 1.81 1.76 0.94 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 65 L 7.23 4.45 0.00 2.20 1.97 1.10 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 66 T 8.87 4.53 4.21 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 1.26 0.00 0.00 67 K 7.79 3.13 0.00 0.79 1.33 0.00 1.39 0.00 0.00 1.52 0.00 0.00 2.81 0.00 0.00 3.23 0.00 0.00 0.00 0.00 1.20 0.90 7.81 68 E 7.98 3.70 0.00 1.95 1.89 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 2.18 1.99 0.00 69 D 8.10 4.59 0.00 3.21 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 70 F 8.53 4.35 0.00 3.37 3.43 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 0.00 71 R 8.15 3.98 0.00 1.73 1.88 0.00 3.01 0.00 0.00 3.13 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 72 Y 7.88 4.54 0.00 3.15 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 73 R 8.18 4.21 0.00 1.53 1.37 0.00 3.10 0.00 0.00 2.43 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.62 0.00 74 S 8.33 4.51 0.00 3.82 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 75 P 0.00 4.50 0.00 1.91 2.06 0.00 3.68 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.13 0.00 76 H 8.02 4.60 0.00 3.17 3.34 0.00 5.65 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 S 8.39 4.69 0.00 3.91 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 78 G 9.02 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 0.00 0.00 0.00 79 D 8.15 4.40 0.00 2.97 2.94 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 80 E 8.16 3.88 0.00 1.99 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 0.00 2.18 2.19 0.00 81 L 8.42 4.06 0.00 2.33 2.09 1.10 0.44 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 82 Y 8.35 3.17 0.00 2.44 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 83 E 8.40 3.91 0.00 2.02 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 2.60 2.48 0.00 84 L 8.25 3.96 0.00 1.69 2.11 1.31 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 85 L 8.26 3.88 0.00 1.83 1.51 0.27 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 86 Q 7.84 3.72 0.00 2.09 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.58 0.00 0.00 0.00 0.00 0.00 1.93 2.24 0.00 87 H 8.42 4.08 0.00 3.35 3.57 0.00 5.79 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 I 7.78 3.75 1.97 0.00 0.00 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 1.70 1.01 0.83 0.00 0.00 89 L 7.93 4.02 0.00 1.59 1.56 0.66 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 90 K 7.81 4.11 0.00 1.87 1.72 0.00 1.82 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.39 1.35 7.81 91 Q 7.79 4.44 0.00 2.17 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.74 6.52 0.00 0.00 0.00 0.00 0.00 2.32 2.50 0.00 * Residues marked with a * may have inaccurate shift predictions.