NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 40 A 4.2892 8.2601 123.5897 51.8208 19.9297 176.6593 41 A 4.2239 8.4504 124.8257 50.5219 19.2280 174.8375 42 P 4.4798 0.0000 0.0000 62.3169 32.9055 174.9438 43 E 4.2637 8.4319 119.3383 56.2743 29.9475 177.1332 44 S 4.8411 8.3797 116.2111 58.7378 64.3863 172.6897 45 F 5.0360 8.6700 114.3982 56.2518 41.6136 173.1379 46 D 5.0904 8.6998 119.2488 53.6649 43.5205 173.8264 47 E 4.8176 9.4103 123.3427 55.3651 33.9008 173.8727 48 V 4.7473 8.3364 120.3064 61.6342 32.9431 174.3252 49 Y 4.6483 8.9532 129.1213 56.7062 40.9670 175.3509 50 K 3.6519 9.3353 127.6443 57.4994 29.7457 176.0116 51 G 3.9542 8.3893 103.5936 45.5784 0.0000 173.8646 52 R 4.7499 7.8319 118.5678 53.9103 33.2976 174.5991 53 R 4.8118 9.2627 123.2056 55.8921 31.4025 174.9835 54 I 5.2058 9.0821 120.5656 59.3645 40.5015 174.6168 55 Q 4.7257 9.1323 123.2704 54.1483 33.2234 174.3512 56 G 4.0820 7.5584 108.6971 44.6401 0.0000 171.5285 57 R 4.7198 7.6396 117.2190 53.6156 32.9844 172.7630 58 P 4.3075 0.0000 0.0000 64.2839 31.8883 174.5517 59 A 3.9795 9.0108 124.8364 53.6051 19.1008 178.4716 *71 G 4.2352 8.4670 103.3527 44.9378 0.0000 172.9183 72 Y 5.2099 8.0056 119.0397 55.9654 42.1237 173.9255 73 E 4.6701 8.7190 125.6375 54.4574 32.8256 175.1404 74 V 4.8448 7.9202 122.1485 61.1065 35.4777 174.0244 75 F 5.2071 9.2192 124.1298 55.6235 43.4364 174.0543 76 V 4.7030 8.8681 122.5547 61.2468 33.7283 175.3734 77 D 4.4796 10.2090 130.7840 55.5042 38.8218 175.3119 78 G 3.9264 8.4726 105.5646 45.3808 0.0000 173.8042 79 V 4.2999 7.6808 120.5376 60.9787 32.7791 174.7730 80 Q 3.8358 8.6965 128.4528 55.7805 29.4741 174.4889 81 L 4.5202 8.2937 128.2648 53.5101 43.3227 175.4935 82 H 4.3084 8.8349 127.1852 56.5705 30.8267 174.3424 83 V 5.1364 8.1667 117.4665 60.0892 36.0022 174.3487 84 M 4.7911 9.1510 120.8759 54.1664 36.0453 173.3934 85 R 3.5377 7.9097 125.1021 54.5655 31.4274 175.6699 86 N 4.5543 8.4997 123.7550 51.7314 39.9759 176.0187 87 A 3.9387 8.4067 123.0814 55.4041 18.4121 178.4816 88 D 4.4765 7.8754 112.3110 53.8229 39.7312 177.2168 89 G 3.8669 8.2677 110.0192 45.1154 0.0000 173.9554 90 S 4.7435 8.2579 115.0946 57.8512 64.9761 173.0324 91 W 5.3572 9.4725 119.4096 54.9646 33.2493 174.6786 92 I 5.1918 8.8294 115.2437 59.6926 41.5707 173.3608 93 S 5.2991 8.7701 115.8674 56.7908 66.4637 175.5551 94 V 3.7915 8.6546 112.9700 63.4731 31.3703 178.0720 95 V 3.8779 7.6697 119.1415 64.6745 31.8392 176.0487 96 S 4.5306 7.8412 113.8350 57.2761 62.7850 172.8675 97 H 4.4901 8.5482 124.6517 56.3748 30.3928 175.1575 98 Y 4.6138 7.9682 114.1450 57.8361 38.5072 175.4624 99 D 4.7639 7.5970 119.5463 51.0936 41.4758 172.6868 100 P 4.6421 0.0000 0.0000 62.1577 32.4717 176.2430 101 V 4.6293 8.5922 114.4708 58.7156 35.2703 175.2268 102 P 4.6873 0.0000 0.0000 65.2592 31.8155 176.7495 103 T 4.5430 7.4134 108.4139 58.2760 73.0971 172.7102 104 P 3.6693 0.0000 0.0000 65.6241 31.0176 178.6110 105 R 2.8752 7.2832 117.8189 58.7444 29.7823 178.1574 106 A 3.7419 7.9471 120.6354 54.9366 18.2914 179.5130 107 A 3.9040 7.8769 119.1939 55.1171 18.3950 179.7274 108 A 3.9817 8.1846 119.5568 55.4183 18.4349 180.1366 109 R 3.4098 8.0279 116.6178 59.1543 30.0332 179.1602 110 A 4.1965 8.2483 120.6208 54.9439 18.2415 179.6447 111 A 3.9546 8.2025 119.4428 55.3834 18.0065 179.9393 112 V 3.6194 8.0712 116.9187 66.3124 31.3666 177.8455 113 D 4.4730 8.4527 117.9875 57.5882 40.7961 178.2382 114 E 4.1311 8.1498 118.4673 59.1527 29.8536 178.5348 115 L 4.0863 8.4223 119.2102 55.4199 41.8957 177.0780 116 Q 3.4170 8.8700 115.7551 56.8618 26.7193 174.8075 117 G 3.9372 8.3981 104.9347 45.1274 0.0000 174.0531 118 A 4.1644 7.7296 123.3907 51.0091 18.9426 175.7926 119 P 4.3540 0.0000 0.0000 62.4297 32.0430 176.2521 120 L 4.2307 8.3269 124.1410 54.7674 42.8565 176.0110 121 L 4.5822 8.1531 124.7270 52.4458 43.1864 174.9960 122 P 4.4318 0.0000 0.0000 63.3200 30.9881 176.0853 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 40 A 8.26 4.29 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 41 A 8.45 4.22 1.49 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 0.00 0.00 42 P 0.00 4.48 0.00 1.66 1.85 0.00 3.66 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 2.17 0.00 43 E 8.43 4.26 0.00 2.03 1.95 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 2.35 2.28 0.00 44 S 8.38 4.84 0.00 3.91 3.84 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.67 5.04 0.00 3.09 3.11 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 46 D 8.70 5.09 0.00 2.61 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 E 9.41 4.82 0.00 2.13 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 2.36 2.40 0.00 48 V 8.34 4.75 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 0.81 0.00 0.00 0.97 0.00 0.00 49 Y 8.95 4.65 0.00 3.20 2.81 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 50 K 9.34 3.65 0.00 1.56 1.62 0.00 1.59 0.00 0.00 1.52 0.00 0.00 2.76 0.00 0.00 2.87 0.00 0.00 0.00 0.00 0.93 0.21 7.81 51 G 8.39 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 52 R 7.83 4.75 0.00 2.04 1.97 0.00 3.15 0.00 0.00 3.15 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.74 0.00 53 R 9.26 4.81 0.00 1.91 1.84 0.00 3.03 0.00 0.00 3.31 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.60 0.00 54 I 9.08 5.21 2.15 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 1.48 1.03 1.06 0.00 0.00 55 Q 9.13 4.73 0.00 1.98 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.77 0.00 0.00 0.00 0.00 0.00 2.33 2.27 0.00 56 G 7.56 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 0.00 0.00 0.00 57 R 7.64 4.72 0.00 1.65 1.77 0.00 2.68 0.00 0.00 3.16 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.42 0.00 58 P 0.00 4.31 0.00 2.14 2.23 0.00 3.62 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 1.95 2.01 0.00 59 A 9.01 3.98 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 *71 G 8.47 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 0.00 0.00 0.00 0.00 72 Y 8.01 5.21 0.00 3.17 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 73 E 8.72 4.67 0.00 1.77 1.52 0.00 0.00 0.00 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 2.15 0.00 74 V 7.92 4.84 2.07 0.00 0.00 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 0.00 0.00 1.11 0.00 0.00 75 F 9.22 5.21 0.00 2.95 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 76 V 8.87 4.70 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 1.00 0.00 0.00 77 D 10.21 4.48 0.00 2.82 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 78 G 8.47 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 0.00 0.00 0.00 79 V 7.68 4.30 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 1.08 0.00 0.00 80 Q 8.70 3.84 0.00 1.95 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.56 0.00 0.00 0.00 0.00 0.00 1.99 1.49 0.00 81 L 8.29 4.52 0.00 1.60 1.63 0.95 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 82 H 8.83 4.31 0.00 3.24 3.16 0.00 5.66 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 V 8.17 5.14 2.47 0.00 0.00 0.00 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 1.13 0.00 0.00 84 M 9.15 4.79 0.00 2.03 1.86 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.34 0.00 85 R 7.91 3.54 0.00 0.67 1.12 0.00 3.00 0.00 0.00 2.95 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.50 0.00 86 N 8.50 4.55 0.00 2.70 2.58 0.00 0.00 6.56 7.63 0.00 0.00 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 A 8.41 3.94 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 88 D 7.88 4.48 0.00 2.75 2.75 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 0.00 0.00 0.00 89 G 8.27 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 0.00 0.00 0.00 90 S 8.26 4.74 0.00 4.07 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 91 W 9.47 5.36 0.00 3.28 3.14 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 92 I 8.83 5.19 1.88 0.00 0.00 0.52 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 0.65 0.88 0.00 0.00 93 S 8.77 5.30 0.00 4.08 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 94 V 8.65 3.79 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.00 0.00 0.96 0.00 0.00 95 V 7.67 3.88 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 0.80 0.00 0.00 0.96 0.00 0.00 96 S 7.84 4.53 0.00 3.88 3.70 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 97 H 8.55 4.49 0.00 3.03 2.74 0.00 5.93 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 98 Y 7.97 4.61 0.00 2.99 2.92 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 99 D 7.60 4.76 0.00 2.64 2.57 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 0.00 100 P 0.00 4.64 0.00 2.07 1.94 0.00 3.68 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.07 0.00 101 V 8.59 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 0.79 0.00 0.00 0.98 0.00 0.00 102 P 0.00 4.69 0.00 2.17 2.19 0.00 3.71 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 1.95 1.93 0.00 103 T 7.41 4.54 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 1.12 0.00 0.00 104 P 0.00 3.67 0.00 1.91 0.80 0.00 3.06 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.44 0.00 105 R 7.28 2.88 0.00 0.67 1.36 0.00 2.92 0.00 0.00 2.93 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.74 0.00 106 A 7.95 3.74 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 0.00 107 A 7.88 3.90 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 0.00 108 A 8.18 3.98 1.49 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 0.00 0.00 109 R 8.03 3.41 0.00 1.61 1.25 0.00 2.73 0.00 0.00 2.54 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.24 0.00 110 A 8.25 4.20 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 0.00 111 A 8.20 3.95 1.43 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 0.00 0.00 112 V 8.07 3.62 2.56 0.00 0.00 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 1.13 0.00 0.00 113 D 8.45 4.47 0.00 2.94 2.79 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 0.00 114 E 8.15 4.13 0.00 2.14 2.14 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 2.36 2.53 0.00 115 L 8.42 4.09 0.00 1.91 1.87 0.97 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 116 Q 8.87 3.42 0.00 2.21 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.49 0.00 0.00 0.00 0.00 0.00 2.32 2.55 0.00 117 G 8.40 3.94 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 0.00 0.00 0.00 118 A 7.73 4.16 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 P 0.00 4.35 0.00 2.07 2.02 0.00 3.69 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.09 0.00 120 L 8.33 4.23 0.00 1.62 1.60 0.95 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 121 L 8.15 4.58 0.00 1.68 1.58 0.93 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 122 P 0.00 4.43 0.00 2.19 2.08 0.00 3.81 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.99 0.00 * Residues marked with a * may have inaccurate shift predictions.