NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 14 K 4.4049 8.1685 122.0530 56.3515 33.8675 174.1644 15 A 5.0854 8.5844 127.3515 49.7603 22.3002 173.5863 16 I 4.5095 8.5026 121.0597 59.3709 40.8568 173.5028 17 V 4.4014 8.3340 126.1247 62.6995 32.1289 175.2087 18 V 4.6385 8.8840 120.2455 59.9328 36.5740 174.1329 19 Q 4.7669 9.4620 120.1208 53.7317 31.0077 176.0126 20 P 4.2905 0.0000 0.0000 65.4465 31.6314 177.9474 21 K 4.3304 7.9129 115.9538 56.5202 32.6328 176.6426 22 D 4.4426 7.9075 121.1320 54.5193 41.4092 176.3111 23 T 4.6234 8.2566 114.0726 61.1946 71.2631 175.9934 24 V 3.5865 8.4849 122.3089 66.1506 31.5281 178.1625 25 D 4.4025 8.2456 121.0646 57.1265 39.0790 179.4572 26 R 4.0368 7.8520 121.5134 61.0961 29.5342 180.9299 27 V 3.7445 8.0084 119.2752 65.7322 31.5496 177.9110 28 A 3.9710 8.2675 120.8220 55.0605 18.1605 179.5855 29 K 3.8975 7.9605 117.5858 59.6033 32.3745 178.9820 30 I 3.6954 7.9445 120.2962 64.4959 37.0264 178.4505 31 L 3.9633 8.1028 119.6691 57.7378 41.4953 179.4712 32 S 4.0648 8.0407 112.9861 61.6731 62.1980 176.5482 33 R 4.0219 8.2491 119.5260 58.6851 29.8323 177.7964 34 N 4.6625 7.9311 113.6132 51.8378 39.2546 174.8765 35 K 3.7592 7.7360 118.8279 57.3396 30.5024 174.6255 36 A 4.7292 7.9521 119.5669 50.6312 21.1138 178.0911 37 G 4.0320 8.4589 107.7744 47.9167 0.0000 173.4149 38 S 4.9760 7.7534 113.2677 57.4924 66.4864 173.2049 39 A 5.2660 9.1305 122.2500 50.1473 22.5296 175.2486 40 V 4.5468 8.6284 120.2464 61.2462 33.5988 175.5526 41 V 4.6295 8.6142 128.2594 60.9566 34.0863 174.8117 *43 E 4.2333 8.5837 123.8022 56.5233 30.4259 176.3928 44 G 3.7918 8.1094 118.6196 47.2942 0.0000 173.1405 45 D 4.6341 8.8703 124.3124 53.7975 40.9871 175.4727 46 E 4.2924 8.0379 120.5702 55.0451 29.8791 176.0854 47 I 4.2089 8.2494 125.8752 60.7057 37.2816 175.7222 48 L 4.2412 8.7206 127.1400 55.9475 42.3705 176.8417 49 G 4.0289 6.8007 102.6664 46.4680 0.0000 172.1911 50 V 5.2681 8.1955 111.9918 59.5312 35.3828 176.2097 51 V 4.8072 8.6420 121.7405 60.4959 35.1011 174.3703 52 T 4.9654 9.1124 113.8964 59.5441 71.9837 174.9973 53 E 4.0428 8.4781 119.3280 59.2361 29.1864 179.9171 54 R 3.9180 7.9730 118.0123 59.3551 30.1078 178.4432 55 D 4.3706 8.0392 118.5121 57.3964 40.8059 178.8455 56 I 3.6843 7.5640 119.6016 64.4646 37.1127 178.4488 57 L 3.9626 7.7874 119.3539 58.0860 41.2929 179.4542 58 D 4.3828 8.3429 117.7337 56.7427 40.9951 178.3279 59 K 4.3108 8.3068 117.4228 57.7429 32.7995 176.7574 60 V 4.2061 7.6043 115.6000 63.7640 33.6983 177.0869 61 V 3.5280 8.1235 116.8566 66.2480 31.5478 178.6106 62 A 4.0925 8.2189 119.7155 54.3456 18.3701 178.2066 63 K 4.1820 7.9235 113.2841 56.3058 32.5051 177.6306 64 G 3.9047 8.1043 107.3038 45.5843 0.0000 173.8770 65 K 4.3154 7.7254 118.3940 54.9600 33.4978 175.8997 66 N 4.7208 8.3525 120.0507 51.5256 39.4319 173.9102 67 P 4.2462 0.0000 0.0000 65.4696 31.6431 178.8411 68 K 4.2786 8.0414 115.4377 58.7494 32.7531 177.3344 69 E 4.3829 8.1958 117.6836 55.9376 29.7244 175.7222 70 V 4.3678 7.4643 119.9547 60.7780 33.8700 174.7769 71 K 4.7016 8.7037 126.9795 55.2087 33.3171 178.5247 72 V 3.7008 8.7173 123.0377 64.4562 31.5548 178.1965 73 E 3.9813 7.9544 118.1055 59.3196 29.2071 178.3310 74 E 4.1398 8.1375 118.0816 57.9644 29.8297 177.1248 75 I 4.2314 7.2099 112.1639 58.6684 37.1145 173.5394 *77 T 4.0857 7.6737 121.2071 64.2389 69.3377 174.3635 78 K 4.4285 8.7300 125.4652 57.2758 34.6574 176.2753 79 N 4.9427 7.7281 114.6674 50.2432 40.5945 172.8720 80 P 4.3944 0.0000 0.0000 62.4794 32.0485 176.9523 81 V 3.7429 8.0395 113.5503 62.1658 32.0425 176.0254 82 K 4.3113 8.1218 120.2549 55.2222 35.0117 175.2500 83 I 3.8715 8.6122 118.7638 61.4158 37.2352 175.6196 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 14 K 8.17 4.40 0.00 1.86 1.74 0.00 1.74 0.00 0.00 1.81 0.00 0.00 2.88 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.40 1.46 7.81 15 A 8.58 5.09 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 I 8.50 4.51 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 1.11 1.10 0.91 0.00 0.00 17 V 8.33 4.40 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 0.78 0.00 0.00 0.93 0.00 0.00 18 V 8.88 4.64 2.29 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 0.85 0.00 0.00 0.93 0.00 0.00 19 Q 9.46 4.77 0.00 2.02 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.06 6.80 0.00 0.00 0.00 0.00 0.00 2.29 2.28 0.00 20 P 0.00 4.29 0.00 2.38 2.31 0.00 3.68 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 2.17 1.98 0.00 21 K 7.91 4.33 0.00 1.75 1.89 0.00 1.64 0.00 0.00 1.70 0.00 0.00 3.06 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.41 1.51 7.81 22 D 7.91 4.44 0.00 2.85 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 23 T 8.26 4.62 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 1.25 0.00 0.00 24 V 8.48 3.59 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 1.13 0.00 0.00 0.93 0.00 0.00 25 D 8.25 4.40 0.00 2.91 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 26 R 7.85 4.04 0.00 1.84 1.97 0.00 3.25 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.25 0.00 27 V 8.01 3.74 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 1.02 0.00 0.00 1.00 0.00 0.00 28 A 8.27 3.97 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 29 K 7.96 3.90 0.00 1.85 1.96 0.00 1.65 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.48 7.81 30 I 7.94 3.70 2.02 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 1.52 0.98 0.91 0.00 0.00 31 L 8.10 3.96 0.00 1.82 1.87 0.92 0.73 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 32 S 8.04 4.06 0.00 3.90 3.96 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 33 R 8.25 4.02 0.00 1.82 1.98 0.00 3.20 0.00 0.00 3.22 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.84 0.00 34 N 7.93 4.66 0.00 2.87 2.84 0.00 0.00 7.18 7.50 0.00 0.00 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 K 7.74 3.76 0.00 1.85 1.84 0.00 1.74 0.00 0.00 1.71 0.00 0.00 3.11 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.39 1.41 7.81 36 A 7.95 4.73 1.22 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 0.00 0.00 0.00 37 G 8.46 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 38 S 7.75 4.98 0.00 4.03 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 39 A 9.13 5.27 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 V 8.63 4.55 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 1.00 0.00 0.00 0.93 0.00 0.00 41 V 8.61 4.63 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 1.08 0.00 0.00 0.93 0.00 0.00 *43 E 8.58 4.23 0.00 2.11 1.90 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 2.27 2.38 0.00 44 G 8.11 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 45 D 8.87 4.63 0.00 2.67 2.70 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 0.00 0.00 0.00 0.00 46 E 8.04 4.29 0.00 2.17 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 2.30 2.27 0.00 47 I 8.25 4.21 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 1.41 0.48 0.91 0.00 0.00 48 L 8.72 4.24 0.00 1.71 1.71 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 49 G 6.80 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 50 V 8.20 5.27 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 0.74 0.00 0.00 0.93 0.00 0.00 51 V 8.64 4.81 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 0.90 0.00 0.00 0.93 0.00 0.00 52 T 9.11 4.97 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 53 E 8.48 4.04 0.00 2.08 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 2.33 2.35 0.00 54 R 7.97 3.92 0.00 1.81 1.98 0.00 3.30 0.00 0.00 3.34 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.67 0.00 55 D 8.04 4.37 0.00 2.90 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.56 3.68 2.02 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 1.52 0.71 0.91 0.00 0.00 57 L 7.79 3.96 0.00 1.85 1.71 0.92 1.10 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 58 D 8.34 4.38 0.00 2.68 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.31 4.31 0.00 1.82 1.86 0.00 1.72 0.00 0.00 1.63 0.00 0.00 2.98 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.42 1.49 7.81 60 V 7.60 4.21 2.27 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 1.08 0.00 0.00 0.93 0.00 0.00 61 V 8.12 3.53 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 0.95 0.00 0.00 0.93 0.00 0.00 62 A 8.22 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 63 K 7.92 4.18 0.00 2.00 1.85 0.00 1.82 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.61 1.47 7.81 64 G 8.10 3.90 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 0.00 0.00 0.00 65 K 7.73 4.32 0.00 1.90 1.74 0.00 1.80 0.00 0.00 1.63 0.00 0.00 2.77 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.43 1.36 7.81 66 N 8.35 4.72 0.00 2.79 2.70 0.00 0.00 6.97 7.71 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 67 P 0.00 4.25 0.00 2.21 2.10 0.00 3.65 0.00 0.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.09 0.00 68 K 8.04 4.28 0.00 1.86 1.94 0.00 1.17 0.00 0.00 2.36 0.00 0.00 2.99 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.40 1.42 7.81 69 E 8.20 4.38 0.00 2.08 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 2.30 2.23 0.00 70 V 7.46 4.37 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 1.12 0.00 0.00 0.93 0.00 0.00 71 K 8.70 4.70 0.00 1.99 1.88 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.42 1.37 7.81 72 V 8.72 3.70 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 0.82 0.00 0.00 0.93 0.00 0.00 73 E 7.95 3.98 0.00 2.13 2.23 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 2.31 2.30 0.00 74 E 8.14 4.14 0.00 2.11 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 0.00 2.34 2.24 0.00 75 I 7.21 4.23 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 0.67 0.91 0.00 0.00 *77 T 7.67 4.09 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 78 K 8.73 4.43 0.00 1.98 1.89 0.00 1.55 0.00 0.00 1.70 0.00 0.00 2.94 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.29 1.41 7.81 79 N 7.73 4.94 0.00 2.72 2.76 0.00 0.00 6.90 8.02 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 80 P 0.00 4.39 0.00 2.03 2.00 0.00 3.69 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 2.03 2.12 0.00 81 V 8.04 3.74 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 0.66 0.00 0.00 0.93 0.00 0.00 82 K 8.12 4.31 0.00 1.84 1.63 0.00 1.79 0.00 0.00 1.76 0.00 0.00 3.04 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.28 1.38 7.81 83 I 8.61 3.87 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 1.27 0.71 0.91 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.