NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 A 4.3047 8.2644 123.5798 51.7799 20.7434 176.7253 4 S 4.3854 7.6959 110.0728 56.3184 64.9874 172.3585 5 K 3.8970 9.7329 129.3239 58.3794 33.0333 177.3453 6 F 5.2396 7.2846 115.3888 56.8003 40.5092 173.2538 7 G 4.1673 8.3308 115.5266 44.4332 0.0000 173.1757 8 I 3.8930 8.3030 123.5250 62.8728 37.5838 176.7467 9 G 3.9989 9.3428 113.0266 45.2312 0.0000 173.6024 10 Q 4.2862 7.5785 121.1547 55.9368 30.5346 174.7104 11 Q 4.8221 8.5688 124.0733 55.4658 30.5768 175.2431 12 V 4.7244 8.7056 115.8351 59.7556 36.8466 174.3349 13 R 5.6751 8.4945 119.2393 53.5503 34.5509 174.7585 14 H 4.4549 8.7125 121.7751 56.1646 30.1928 175.5604 15 S 3.8063 8.7890 123.9918 61.8687 62.8109 176.1094 16 L 4.2164 8.2141 119.3131 57.1549 42.1703 177.3276 17 L 3.8864 7.6972 116.8556 54.5145 42.1020 178.2285 18 G 4.0971 8.7816 106.8825 45.9615 0.0000 173.4715 19 Y 4.4250 6.9180 117.1394 57.8176 39.4548 174.5674 20 L 4.9291 8.5952 123.4509 54.0473 44.4236 175.6345 21 G 4.3374 8.9381 112.0880 45.3892 0.0000 170.9728 22 V 4.8968 8.7609 118.9947 60.7871 35.0701 175.0796 23 V 4.2610 8.6750 128.2921 63.2957 31.7177 176.5109 24 V 4.5007 8.9653 121.5856 62.3831 33.4017 175.3873 25 D 4.7447 7.8570 117.6349 53.4489 44.5377 174.0034 26 I 4.9513 8.4101 122.3594 59.5100 40.9390 174.8524 27 D 4.9329 9.1567 125.6618 52.1139 43.2626 174.3830 28 P 4.7406 0.0000 0.0000 61.9400 33.0833 174.8197 29 V 2.9828 8.3458 123.0084 63.1994 28.9834 171.9767 *48 A 4.2311 8.1305 131.9656 54.0230 20.8642 178.6155 49 A 3.1124 8.1709 114.7272 53.4861 19.3857 179.1022 50 P 4.8424 0.0000 0.0000 60.7535 35.5426 176.7079 51 W 4.8048 8.8306 118.2454 55.5405 32.4174 174.8199 52 Y 5.2324 8.9364 119.2844 56.6873 41.8082 174.4452 53 H 5.4832 9.6988 120.5248 54.7980 30.5591 174.6188 54 V 4.9468 8.8200 116.7535 59.4789 35.9702 175.1066 55 V 4.4926 8.7181 125.4886 62.3576 32.5976 174.2614 56 M 5.1564 9.4077 128.4589 53.6923 35.4291 174.0909 57 E 4.8670 8.7000 126.0253 55.7446 30.2379 176.5846 58 D 3.7535 8.1299 127.5401 52.3593 41.4558 174.8434 59 D 4.5517 8.3722 116.9701 58.7050 40.9548 178.0886 60 N 4.3255 7.9673 115.5946 55.0185 38.7672 176.3031 61 G 4.0906 8.1990 105.3907 44.7568 0.0000 173.3481 62 L 4.1687 8.0278 120.9420 53.8782 42.8200 174.7500 63 P 5.0609 0.0000 0.0000 62.1851 30.7200 175.4071 64 V 4.2274 8.8596 128.0707 62.2327 34.0003 173.8721 65 H 5.1946 8.7571 126.0966 55.8029 30.3889 174.2967 66 T 4.7703 9.1588 116.4070 59.9834 72.3046 172.6828 67 Y 5.3552 8.6867 123.2493 56.2448 40.8161 174.3629 68 L 4.9099 8.6481 126.3676 52.5616 45.7922 176.4644 69 A 2.9704 7.6318 123.8780 50.8247 19.5175 178.1344 70 E 3.9190 8.2149 122.1799 59.4929 29.6534 179.3586 71 A 4.0433 7.8231 118.7896 54.2691 18.5495 177.5611 72 Q 4.2846 8.3913 114.3391 55.5965 29.5163 174.9675 73 L 5.0140 7.6849 118.2494 52.9153 44.3502 176.0639 74 S 4.8709 8.1902 116.3064 56.6332 67.3818 174.0779 75 S 4.5495 8.8885 118.0146 58.7601 63.7278 173.0440 76 E 4.1938 8.1095 123.5739 54.6181 30.1531 175.3377 77 L 4.0174 8.9369 128.8828 57.4230 42.4277 177.2310 78 Q 4.1244 7.7826 120.3699 56.7822 29.5353 176.5783 79 D 4.7836 8.4989 119.0864 54.4128 42.3800 176.6072 80 E 4.9072 7.8656 117.5707 54.8713 32.3298 175.9441 81 H 4.9318 9.7923 119.7118 51.5247 29.8341 171.8809 82 P 4.2054 0.0000 0.0000 65.5045 31.7487 177.5938 83 E 4.2404 8.1432 113.7085 57.8279 30.7726 176.3828 84 Q 4.6969 8.6358 119.7005 53.0023 30.0715 173.9470 85 P 4.2645 0.0000 0.0000 66.0720 31.8568 178.5138 86 S 4.1475 8.1515 112.1160 61.8646 62.6214 176.3539 87 M 4.0957 8.1182 122.1864 58.1043 31.7510 178.3926 88 D 4.3950 8.0117 118.7861 57.1382 41.1451 178.1550 89 E 3.9504 8.5704 120.4103 58.9943 29.5761 178.7571 90 L 3.8965 8.1405 120.1991 58.0380 42.2031 178.4661 91 A 3.9831 8.0162 120.7850 55.3877 18.0681 179.3940 92 Q 3.8864 7.9206 116.2466 59.7014 29.5059 178.1127 93 T 3.9852 7.9152 116.6099 66.9509 68.5488 176.3360 94 I 3.7918 8.2279 121.7458 64.6376 36.9068 178.8892 95 R 4.3155 7.8180 113.5469 56.8795 29.5845 177.2689 96 K 4.6007 8.5387 117.6861 57.3838 37.3019 176.4485 97 Q 4.1712 7.8238 121.2122 56.1492 28.5151 175.8450 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 A 8.26 4.30 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 S 7.70 4.39 0.00 3.88 3.74 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 5 K 9.73 3.90 0.00 0.79 1.06 0.00 1.54 0.00 0.00 1.56 0.00 0.00 2.71 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.71 1.30 7.81 6 F 7.28 5.24 0.00 2.79 2.90 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 7 G 8.33 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.30 3.89 1.93 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.67 1.01 0.00 0.00 9 G 9.34 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 10 Q 7.58 4.29 0.00 2.27 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.88 0.00 0.00 0.00 0.00 0.00 2.37 2.39 0.00 11 Q 8.57 4.82 0.00 2.05 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.47 0.00 0.00 0.00 0.00 0.00 2.40 2.39 0.00 12 V 8.71 4.72 1.68 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 0.19 0.00 0.00 0.68 0.00 0.00 13 R 8.49 5.68 0.00 1.63 1.71 0.00 3.10 0.00 0.00 3.30 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.44 0.00 14 H 8.71 4.45 0.00 3.29 3.23 0.00 5.72 0.00 0.00 0.00 0.00 6.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 S 8.79 3.81 0.00 3.70 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 16 L 8.21 4.22 0.00 1.64 1.66 0.91 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 17 L 7.70 3.89 0.00 1.32 0.84 0.83 0.74 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 18 G 8.78 4.10 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 Y 6.92 4.43 0.00 2.78 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 20 L 8.60 4.93 0.00 1.75 1.52 0.84 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 21 G 8.94 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.76 4.90 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 1.00 0.00 0.00 0.95 0.00 0.00 23 V 8.68 4.26 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 1.22 0.00 0.00 0.82 0.00 0.00 24 V 8.97 4.50 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 0.78 0.00 0.00 1.06 0.00 0.00 25 D 7.86 4.74 0.00 2.78 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.41 4.95 1.85 0.00 0.00 1.00 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 0.91 0.65 0.00 0.00 27 D 9.16 4.93 0.00 2.86 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.74 0.00 1.95 2.00 0.00 3.86 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 2.03 2.07 0.00 29 V 8.35 2.98 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 0.75 0.00 0.00 0.95 0.00 0.00 *48 A 8.13 4.23 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 49 A 8.17 3.11 1.16 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 0.00 0.00 0.00 0.00 0.00 0.00 50 P 0.00 4.84 0.00 2.10 2.20 0.00 3.87 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.86 0.00 51 W 8.83 4.80 0.00 3.06 2.31 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.94 5.23 0.00 2.73 2.87 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 0.00 0.00 0.00 53 H 9.70 5.48 0.00 3.48 3.45 0.00 5.75 0.00 0.00 0.00 0.00 6.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 V 8.82 4.95 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.00 0.00 0.94 0.00 0.00 55 V 8.72 4.49 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 0.97 0.00 0.00 0.96 0.00 0.00 56 M 9.41 5.16 0.00 2.04 1.86 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.50 0.00 57 E 8.70 4.87 0.00 1.90 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 2.38 2.23 0.00 58 D 8.13 3.75 0.00 2.38 2.39 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 59 D 8.37 4.55 0.00 2.63 2.78 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 60 N 7.97 4.33 0.00 2.68 2.87 0.00 0.00 7.14 7.65 0.00 0.00 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 G 8.20 4.09 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 0.00 0.00 0.00 0.00 0.00 0.00 62 L 8.03 4.17 0.00 1.89 1.57 0.90 0.97 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 P 0.00 5.06 0.00 2.07 2.08 0.00 3.74 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.95 0.00 64 V 8.86 4.23 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 0.91 0.00 0.00 0.96 0.00 0.00 65 H 8.76 5.19 0.00 3.17 3.25 0.00 5.92 0.00 0.00 0.00 0.00 6.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 T 9.16 4.77 4.32 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 1.24 0.00 0.00 67 Y 8.69 5.36 0.00 2.84 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 68 L 8.65 4.91 0.00 1.51 1.31 0.87 0.76 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 69 A 7.63 2.97 0.24 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 70 E 8.21 3.92 0.00 2.34 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.55 0.00 71 A 7.82 4.04 1.20 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 72 Q 8.39 4.28 0.00 1.94 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.82 6.67 0.00 0.00 0.00 0.00 0.00 2.18 2.14 0.00 73 L 7.68 5.01 0.00 0.68 0.51 0.14 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 74 S 8.19 4.87 0.00 3.66 3.67 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.89 4.55 0.00 3.81 3.87 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 0.00 0.00 0.00 76 E 8.11 4.19 0.00 1.86 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 2.26 2.55 0.00 77 L 8.94 4.02 0.00 1.68 1.60 0.92 0.99 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 78 Q 7.78 4.12 0.00 1.85 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.64 6.90 0.00 0.00 0.00 0.00 0.00 2.34 2.39 0.00 79 D 8.50 4.78 0.00 2.64 2.71 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 0.00 0.00 0.00 0.00 80 E 7.87 4.91 0.00 1.86 1.80 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 2.19 2.26 0.00 81 H 9.79 4.93 0.00 3.20 3.19 0.00 5.85 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 P 0.00 4.21 0.00 2.04 2.15 0.00 3.67 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 2.10 0.00 83 E 8.14 4.24 0.00 2.21 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 0.00 2.37 2.40 0.00 84 Q 8.64 4.70 0.00 2.05 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.74 0.00 0.00 0.00 0.00 0.00 2.43 2.34 0.00 85 P 0.00 4.26 0.00 2.16 2.13 0.00 3.62 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.33 0.00 86 S 8.15 4.15 0.00 4.04 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 M 8.12 4.10 0.00 2.02 2.23 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.89 0.00 88 D 8.01 4.40 0.00 2.84 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 89 E 8.57 3.95 0.00 2.22 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 0.00 2.31 2.47 0.00 90 L 8.14 3.90 0.00 2.04 1.76 0.93 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 91 A 8.02 3.98 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 92 Q 7.92 3.89 0.00 2.18 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.87 0.00 0.00 0.00 0.00 0.00 2.38 2.41 0.00 93 T 7.92 3.99 4.39 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 1.25 0.00 0.00 94 I 8.23 3.79 1.98 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 1.54 0.79 0.94 0.00 0.00 95 R 7.82 4.32 0.00 2.01 1.97 0.00 3.23 0.00 0.00 3.24 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.84 0.00 96 K 8.54 4.60 0.00 1.80 1.78 0.00 1.71 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.38 1.55 7.81 97 Q 7.82 4.17 0.00 2.06 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.98 6.55 0.00 0.00 0.00 0.00 0.00 2.40 2.50 0.00 * Residues marked with a * may have inaccurate shift predictions.