NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 7 V 4.7603 7.9548 113.8344 62.1929 32.5862 174.3113 8 R 4.3609 8.2611 122.4402 53.3697 33.9359 173.1684 9 C 4.7445 8.4919 117.3457 54.8014 45.1024 173.0789 10 T 4.4549 7.5933 106.6496 60.8064 67.5292 174.2915 11 C 4.8046 7.6770 117.7891 55.5560 41.8947 174.5387 12 I 3.5905 8.1756 124.7547 63.9028 36.8986 176.2925 13 S 4.6661 7.8467 116.2700 56.6234 64.5441 174.1273 14 I 4.8987 8.0955 118.3559 59.3658 38.8778 175.8411 15 S 4.6067 8.3041 116.5227 56.1820 61.8135 172.6996 16 N 4.9764 8.4099 121.2732 51.7672 37.9744 174.6932 17 Q 4.6346 7.6177 117.4221 53.9952 31.2314 174.0559 18 P 4.1578 0.0000 0.0000 65.9135 31.8265 177.5988 19 V 4.0066 7.2208 112.4568 60.6056 30.5557 175.2308 20 N 4.6464 7.6483 118.6727 52.0718 39.6803 175.1742 21 P 4.2547 0.0000 0.0000 65.2006 31.6258 177.6503 22 R 3.8811 8.0323 117.8483 58.9266 29.6663 176.0281 23 S 5.1738 8.2949 113.4182 55.8892 62.0772 171.6975 24 L 4.4906 7.7918 128.7981 54.3451 44.9896 173.9354 25 E 4.7778 9.8304 125.9326 55.6342 34.1519 173.8864 26 K 4.4105 7.7975 117.6750 54.5807 35.8909 174.9345 *28 E 4.3397 8.5588 123.3729 56.0917 30.7386 174.2847 29 I 4.8184 8.2764 120.8479 60.2467 39.3065 175.1189 30 I 4.7113 9.3029 126.0432 58.9787 41.6560 173.1473 31 P 5.1037 0.0000 0.0000 61.8248 30.7049 173.9092 32 A 4.2783 8.5129 129.7961 52.5352 19.4797 176.3536 33 S 4.6258 8.7840 119.3781 59.8069 70.0800 175.9287 34 Q 3.9219 8.0699 117.0297 58.8207 28.2739 177.2044 35 F 4.8426 7.8738 114.6039 58.2732 40.6916 175.6563 36 C 4.9910 8.0545 121.4237 54.0255 45.1135 172.9905 37 P 4.7267 0.0000 0.0000 61.3598 29.4192 174.9721 38 R 4.4970 7.9881 120.4568 56.6749 35.9026 173.9201 39 V 4.3915 8.3241 120.1361 62.5195 33.3010 175.9380 40 E 4.7068 8.9037 128.2222 55.7624 31.0475 175.4764 41 I 5.4686 8.0933 122.6655 60.1543 42.1133 173.8498 42 I 4.8138 8.4473 130.2751 59.9325 36.6077 173.0513 43 A 4.5554 9.4155 128.3909 51.0770 20.5299 175.9587 44 T 5.0480 8.4672 120.0137 62.2582 70.7079 173.6844 45 M 4.6246 9.4095 127.8756 53.7381 33.9262 175.6598 46 K 4.4713 8.3788 126.1619 55.3750 31.8940 175.7858 47 K 4.4618 8.2908 135.0000 57.3042 34.0398 175.9231 48 K 4.2550 8.4437 117.0141 56.0271 33.1707 175.2857 49 G 4.0006 8.1876 102.4683 46.2616 0.0000 172.5638 50 E 4.7970 7.9981 118.8479 54.2032 33.7931 175.0790 51 K 5.0957 8.4929 125.0004 54.7126 34.6706 174.9353 52 R 4.6296 9.7099 127.2331 55.3597 34.7046 172.7953 53 C 5.8013 8.4674 121.9111 54.4119 43.3958 172.9554 54 L 4.8273 8.3013 126.2626 53.8063 43.8989 176.1038 55 N 5.7823 8.2905 116.5146 51.8592 39.3658 171.9684 56 P 4.1286 0.0000 0.0000 62.1320 30.0167 176.1231 57 E 4.7940 8.0339 125.7588 54.2337 29.7255 174.4409 58 S 4.4340 7.3312 112.8024 57.9901 66.5084 173.9395 59 K 4.0558 7.9848 120.3773 58.5537 31.5836 178.6985 60 A 4.1065 8.1245 122.2149 55.3455 18.6929 179.1846 61 I 3.4994 7.8880 116.7364 64.3812 37.9031 177.5189 62 K 3.8778 8.6444 120.5950 59.7000 31.6120 178.4384 63 N 4.4128 8.8729 117.0889 55.9481 38.4461 176.2682 64 L 4.2302 8.4358 122.2411 58.9282 41.9115 178.8263 65 L 4.0759 7.7329 119.3458 57.2700 42.2765 179.0294 66 K 3.9118 7.9101 119.7204 59.4015 32.1028 178.5113 67 A 4.1939 8.8994 120.1330 54.0588 18.5296 179.2511 68 V 3.8447 7.4748 116.6482 63.8879 31.9487 178.0347 69 S 4.2210 7.7730 112.9718 60.0130 62.7075 173.6173 70 K 4.1018 7.9162 125.9628 56.8685 33.5587 174.2935 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 7 V 7.95 4.76 2.22 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 0.91 0.00 0.00 0.97 0.00 0.00 8 R 8.26 4.36 0.00 1.82 1.75 0.00 3.18 0.00 0.00 3.25 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.69 0.00 9 C 8.49 4.74 0.00 3.23 3.18 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 10 T 7.59 4.45 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 1.17 0.00 0.00 11 C 7.68 4.80 0.00 2.94 3.22 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 12 I 8.18 3.59 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 0.46 0.91 0.00 0.00 13 S 7.85 4.67 0.00 3.85 3.76 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.10 4.90 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 1.28 1.19 0.92 0.00 0.00 15 S 8.30 4.61 0.00 3.81 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 16 N 8.41 4.98 0.00 2.82 2.83 0.00 0.00 6.20 7.39 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 17 Q 7.62 4.63 0.00 2.23 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.66 6.75 0.00 0.00 0.00 0.00 0.00 2.31 2.40 0.00 18 P 0.00 4.16 0.00 2.06 2.19 0.00 3.67 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 2.04 2.16 0.00 19 V 7.22 4.01 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 20 N 7.65 4.65 0.00 2.78 2.75 0.00 0.00 6.94 8.03 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 21 P 0.00 4.25 0.00 2.03 2.16 0.00 3.72 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.12 0.00 22 R 8.03 3.88 0.00 1.74 2.01 0.00 3.27 0.00 0.00 3.28 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 23 S 8.29 5.17 0.00 4.02 4.01 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 24 L 7.79 4.49 0.00 1.73 1.50 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 25 E 9.83 4.78 0.00 2.03 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 2.20 2.29 0.00 26 K 7.80 4.41 0.00 1.74 1.68 0.00 1.75 0.00 0.00 1.74 0.00 0.00 2.78 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.44 1.41 7.81 *28 E 8.56 4.34 0.00 2.12 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 2.28 2.39 0.00 29 I 8.28 4.82 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 1.35 0.62 0.91 0.00 0.00 30 I 9.30 4.71 1.88 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 1.29 1.15 0.92 0.00 0.00 31 P 0.00 5.10 0.00 2.05 2.08 0.00 3.76 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.95 0.00 32 A 8.51 4.28 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.78 4.63 0.00 3.78 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 34 Q 8.07 3.92 0.00 1.55 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.75 0.00 0.00 0.00 0.00 0.00 1.82 1.16 0.00 35 F 7.87 4.84 0.00 3.11 3.19 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 36 C 8.05 4.99 0.00 3.04 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 37 P 0.00 4.73 0.00 2.22 2.08 0.00 3.89 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 38 R 7.99 4.50 0.00 1.77 2.02 0.00 3.28 0.00 0.00 3.11 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.82 0.00 39 V 8.32 4.39 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 0.97 0.00 0.00 0.93 0.00 0.00 40 E 8.90 4.71 0.00 1.96 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.43 0.00 41 I 8.09 5.47 1.88 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 1.24 1.61 0.97 0.00 0.00 42 I 8.45 4.81 1.87 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 1.28 0.73 0.91 0.00 0.00 43 A 9.42 4.56 1.25 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 0.00 0.00 0.00 44 T 8.47 5.05 4.33 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 1.23 0.00 0.00 45 M 9.41 4.62 0.00 1.89 1.98 0.00 0.00 0.00 0.00 0.00 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.58 0.00 46 K 8.38 4.47 0.00 1.83 1.79 0.00 1.76 0.00 0.00 1.67 0.00 0.00 2.76 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.40 1.46 7.81 47 K 8.29 4.46 0.00 1.74 1.77 0.00 1.88 0.00 0.00 1.63 0.00 0.00 2.96 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.17 1.16 7.81 48 K 8.44 4.25 0.00 1.68 1.69 0.00 1.86 0.00 0.00 1.71 0.00 0.00 2.96 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.31 1.46 7.81 49 G 8.19 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.00 4.80 0.00 2.04 1.76 0.00 0.00 0.00 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 2.21 0.00 51 K 8.49 5.10 0.00 1.76 1.64 0.00 1.83 0.00 0.00 1.63 0.00 0.00 2.85 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.30 1.39 7.81 52 R 9.71 4.63 0.00 1.84 1.69 0.00 3.15 0.00 0.00 3.09 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.75 0.00 53 C 8.47 5.80 0.00 3.07 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 54 L 8.30 4.83 0.00 1.64 1.56 0.92 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 55 N 8.29 5.78 0.00 2.56 2.84 0.00 0.00 7.33 8.22 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 56 P 0.00 4.13 0.00 2.06 1.99 0.00 3.90 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.13 0.00 57 E 8.03 4.79 0.00 2.01 1.92 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 2.23 2.31 0.00 58 S 7.33 4.43 0.00 3.84 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 59 K 7.98 4.06 0.00 1.82 1.61 0.00 1.74 0.00 0.00 1.82 0.00 0.00 2.98 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.47 1.49 7.81 60 A 8.12 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 61 I 7.89 3.50 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 1.66 1.60 0.98 0.00 0.00 62 K 8.64 3.88 0.00 2.01 1.80 0.00 1.70 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.64 7.81 63 N 8.87 4.41 0.00 2.80 2.85 0.00 0.00 6.52 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 64 L 8.44 4.23 0.00 1.71 1.78 0.92 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 65 L 7.73 4.08 0.00 1.80 1.64 0.92 0.29 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 66 K 7.91 3.91 0.00 2.06 1.77 0.00 1.68 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.45 7.81 67 A 8.90 4.19 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 68 V 7.47 3.84 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 0.88 0.00 0.00 0.93 0.00 0.00 69 S 7.77 4.22 0.00 3.85 4.01 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 70 K 7.92 4.10 0.00 1.89 1.70 0.00 2.05 0.00 0.00 1.74 0.00 0.00 3.04 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.36 1.36 7.81 * Residues marked with a * may have inaccurate shift predictions.