NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.6139 8.2893 120.3487 55.5058 33.5746 175.1955 2 N 4.8112 8.8447 124.6728 50.1014 41.2230 173.8494 3 K 3.9174 9.1534 120.9091 60.0717 32.6270 180.0574 4 T 3.8679 7.9162 115.5244 66.8527 68.4597 176.2998 5 E 4.0110 8.9623 120.8379 59.0993 29.3618 179.2307 6 L 3.9669 7.9838 120.5241 58.1149 42.1123 178.9667 7 I 3.6978 8.1652 120.1822 64.5740 36.9953 178.0619 8 N 4.2872 8.2710 116.9097 56.3436 38.4011 177.2854 9 A 3.9722 8.0609 122.0661 55.1397 18.3788 179.9110 10 V 3.5193 8.0796 116.6484 65.9886 31.6226 178.1225 11 A 3.9699 8.2437 120.7566 55.2336 18.0177 179.4677 12 E 3.9228 8.2118 116.3557 59.7696 29.6574 179.3517 13 T 4.1566 7.9157 108.5190 63.7348 69.2507 176.2540 14 S 4.5107 8.3452 115.7168 58.1112 63.8083 175.3286 15 G 3.9201 8.1495 110.1182 45.2285 0.0000 173.6376 16 L 4.2657 7.0872 118.0316 53.9383 42.4832 177.4878 17 S 4.4600 8.2269 115.8815 57.6308 65.2863 175.1265 18 K 3.8698 8.4932 122.7343 59.7101 31.8710 178.9410 19 K 3.9699 7.9608 118.1698 59.6670 32.0950 178.9946 20 D 4.3861 7.8596 117.6284 57.1351 40.5959 178.7001 21 A 4.0370 8.2681 121.8242 55.1785 18.2559 179.8673 22 T 3.8116 8.1298 114.6561 66.6596 68.4884 176.9333 23 K 3.9001 8.0596 120.1511 59.5495 32.2181 179.2137 24 A 3.9330 8.0602 120.8744 55.0588 18.2089 179.9421 25 V 3.4793 8.0672 116.9173 66.3133 31.6640 177.9916 26 D 4.4556 8.4821 118.8046 57.3782 40.5999 178.7188 27 A 3.9432 8.2119 121.4112 54.9210 18.4246 179.7561 28 V 3.2656 7.4647 116.4673 66.3344 31.5788 178.4413 29 F 4.1936 7.4844 116.8933 60.3597 38.6630 177.6444 30 D 4.3844 8.3592 118.9076 57.4170 40.6159 178.9540 31 S 4.0985 8.2047 115.8052 61.5235 62.8017 176.8441 32 I 3.6538 7.5865 122.3712 64.5654 36.8313 178.5213 33 T 3.8363 7.9588 116.6318 66.6410 68.3335 176.2562 34 E 3.9135 8.4033 120.9956 59.1361 29.5978 178.6563 35 A 4.0059 8.0316 120.8081 55.2928 18.3864 179.6781 36 L 3.9578 8.0082 117.5077 57.8077 41.4373 179.5077 37 R 3.8981 7.9138 117.9480 59.2387 30.0483 177.7950 38 K 4.3861 7.7585 114.7034 56.0453 32.2625 177.5334 39 G 3.8309 8.0527 107.7421 45.8018 0.0000 173.2823 40 D 4.7851 8.0109 119.4782 53.2116 42.6953 175.4124 41 K 4.8226 8.4921 119.8420 54.4640 35.0724 176.0309 42 V 4.3256 8.7706 124.5121 61.4945 33.4130 174.4083 43 Q 4.9318 8.8798 127.5357 54.4309 30.7290 175.6209 44 L 4.6405 8.8807 126.3647 52.4455 43.1281 176.1108 45 I 3.7562 8.3470 124.1605 62.6478 38.2311 176.3879 46 G 4.0663 9.2024 115.2553 45.4567 0.0000 172.3690 47 F 4.7353 9.6017 119.9492 57.9012 41.6277 175.7416 48 G 3.7106 7.0687 102.1269 46.3549 0.0000 169.4204 49 N 5.7275 7.8715 116.5640 51.4239 42.5195 173.9684 50 F 5.6010 9.5230 121.4585 56.0406 42.1673 174.5056 51 E 5.0332 9.3478 119.4838 55.4472 33.6280 173.6353 52 V 4.7950 8.3482 120.1672 61.4868 33.1255 174.8477 53 R 4.6906 9.3712 127.3200 54.5800 32.8553 175.2047 54 E 4.8749 8.6427 122.6286 55.1976 30.5891 176.0234 55 R 4.1439 9.3987 125.7707 55.0878 31.4818 175.0398 56 A 4.4686 8.6940 128.3878 52.3028 17.8681 176.3929 *73 A 4.3737 8.0267 123.8189 50.9302 20.8705 176.8563 74 S 4.9299 7.9680 108.3337 56.5105 66.8886 172.6008 75 K 5.1947 8.5429 118.0800 54.8329 34.6661 176.5943 76 V 4.5980 9.0338 116.0440 59.1013 36.0736 173.1657 77 P 5.0514 0.0000 0.0000 62.5187 32.2137 175.4919 78 A 4.9367 9.5675 124.4562 50.2804 23.1854 174.5354 79 F 5.0508 8.7773 120.8202 56.1013 42.6117 174.0781 80 K 4.1485 7.9842 127.4850 53.3541 34.1454 173.3465 81 P 3.9586 0.0000 0.0000 62.7123 32.0200 176.5580 82 G 3.7638 8.6896 110.5278 45.2646 0.0000 174.4494 83 K 3.8527 8.8866 120.6753 59.5826 31.8931 178.3891 84 A 3.9694 7.9792 120.0465 55.2134 18.4515 179.1449 85 L 3.8957 7.8284 118.1465 58.3465 41.9957 179.1800 86 K 3.9934 7.8851 117.2030 59.5649 31.8177 178.8247 87 D 4.4700 8.4209 119.2108 57.1900 40.4705 178.6669 88 A 4.0422 7.9395 120.7629 55.0178 18.5284 179.4275 89 V 3.8928 7.4756 107.7760 62.4583 31.9613 177.1839 90 K 4.2963 7.5762 123.0228 56.6278 32.0931 176.4237 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 1 M 8.29 4.61 0.00 2.00 2.05 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.54 0.00 2 N 8.84 4.81 0.00 2.98 2.92 0.00 0.00 6.29 6.05 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 3 K 9.15 3.92 0.00 1.78 1.82 0.00 1.69 0.00 0.00 1.81 0.00 0.00 3.02 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.51 1.50 7.81 4 T 7.92 3.87 4.36 0.00 0.00 0.00 0.00 0.00 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 5 E 8.96 4.01 0.00 2.11 2.00 0.00 0.00 0.00 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 2.41 0.00 6 L 7.98 3.97 0.00 1.88 1.88 0.95 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 7 I 8.17 3.70 2.03 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 1.55 0.72 0.92 0.00 0.00 8 N 8.27 4.29 0.00 2.94 2.87 0.00 0.00 6.96 6.70 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 9 A 8.06 3.97 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 10 V 8.08 3.52 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 1.07 0.00 0.00 1.00 0.00 0.00 11 A 8.24 3.97 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.21 3.92 0.00 2.08 2.03 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 2.35 2.51 0.00 13 T 7.92 4.16 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 14 S 8.35 4.51 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 15 G 8.15 3.92 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 0.00 0.00 0.00 16 L 7.09 4.27 0.00 1.68 1.60 0.91 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 17 S 8.23 4.46 0.00 4.04 3.99 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 0.00 0.00 0.00 18 K 8.49 3.87 0.00 1.84 1.85 0.00 1.72 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.51 1.54 7.81 19 K 7.96 3.97 0.00 1.83 1.84 0.00 1.72 0.00 0.00 1.81 0.00 0.00 2.95 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.53 1.53 7.81 20 D 7.86 4.39 0.00 2.85 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 21 A 8.27 4.04 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.13 3.81 4.37 0.00 0.00 0.00 0.00 0.00 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 23 K 8.06 3.90 0.00 1.96 1.85 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.70 7.81 24 A 8.06 3.93 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 25 V 8.07 3.48 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 1.23 0.00 0.00 1.00 0.00 0.00 26 D 8.48 4.46 0.00 2.80 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 27 A 8.21 3.94 1.34 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 28 V 7.46 3.27 1.66 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 0.20 0.00 0.00 0.73 0.00 0.00 29 F 7.48 4.19 0.00 3.08 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 D 8.36 4.38 0.00 2.75 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 31 S 8.20 4.10 0.00 3.92 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 I 7.59 3.65 1.68 0.00 0.00 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.67 0.43 0.00 0.00 33 T 7.96 3.84 4.44 0.00 0.00 0.00 0.00 0.00 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 34 E 8.40 3.91 0.00 2.17 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 2.30 2.37 0.00 35 A 8.03 4.01 1.40 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 0.00 0.00 0.00 0.00 0.00 0.00 36 L 8.01 3.96 0.00 1.87 1.77 0.98 0.88 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 37 R 7.91 3.90 0.00 1.91 2.13 0.00 3.40 0.00 0.00 3.22 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.69 0.00 38 K 7.76 4.39 0.00 1.92 1.83 0.00 1.80 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.63 7.81 39 G 8.05 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 D 8.01 4.79 0.00 2.69 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 41 K 8.49 4.82 0.00 1.68 1.72 0.00 1.79 0.00 0.00 1.66 0.00 0.00 2.99 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.37 1.42 7.81 42 V 8.77 4.33 2.35 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 1.10 0.00 0.00 0.97 0.00 0.00 43 Q 8.88 4.93 0.00 1.99 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.93 6.74 0.00 0.00 0.00 0.00 0.00 2.29 2.40 0.00 44 L 8.88 4.64 0.00 2.03 1.79 1.16 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 45 I 8.35 3.76 1.90 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 1.37 0.65 0.95 0.00 0.00 46 G 9.20 4.07 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 F 9.60 4.74 0.00 3.18 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 48 G 7.07 3.71 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 0.00 0.00 0.00 49 N 7.87 5.73 0.00 2.48 2.74 0.00 0.00 7.30 7.70 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 50 F 9.52 5.60 0.00 3.08 3.05 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 0.00 0.00 0.00 51 E 9.35 5.03 0.00 2.04 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 2.22 2.30 0.00 52 V 8.35 4.79 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 0.85 0.00 0.00 1.02 0.00 0.00 53 R 9.37 4.69 0.00 1.77 1.81 0.00 3.17 0.00 0.00 3.17 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.60 0.00 54 E 8.64 4.87 0.00 1.85 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 2.27 2.28 0.00 55 R 9.40 4.14 0.00 1.86 1.85 0.00 3.16 0.00 0.00 3.18 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.60 0.00 56 A 8.69 4.47 1.27 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 0.00 0.00 0.00 0.00 0.00 0.00 *73 A 8.03 4.37 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 S 7.97 4.93 0.00 3.88 3.98 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.54 5.19 0.00 1.64 1.75 0.00 1.70 0.00 0.00 1.72 0.00 0.00 2.87 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.41 1.44 7.81 76 V 9.03 4.60 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 0.82 0.00 0.00 0.96 0.00 0.00 77 P 0.00 5.05 0.00 2.05 2.06 0.00 3.67 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 2.07 2.13 0.00 78 A 9.57 4.94 1.21 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 0.00 0.00 0.00 79 F 8.78 5.05 0.00 2.68 2.80 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 0.00 0.00 0.00 80 K 7.98 4.15 0.00 1.53 1.29 0.00 1.57 0.00 0.00 1.54 0.00 0.00 2.80 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.06 1.16 7.81 81 P 0.00 3.96 0.00 1.94 1.91 0.00 3.47 0.00 0.00 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.85 0.00 82 G 8.69 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 0.00 0.00 0.00 83 K 8.89 3.85 0.00 1.84 1.82 0.00 1.60 0.00 0.00 1.79 0.00 0.00 3.01 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.50 1.58 7.81 84 A 7.98 3.97 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 85 L 7.83 3.90 0.00 1.65 1.70 0.97 0.03 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 86 K 7.89 3.99 0.00 1.73 1.82 0.00 1.70 0.00 0.00 1.61 0.00 0.00 2.96 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.41 1.62 7.81 87 D 8.42 4.47 0.00 2.91 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 88 A 7.94 4.04 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 89 V 7.48 3.89 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 0.82 0.00 0.00 1.00 0.00 0.00 90 K 7.58 4.30 0.00 1.92 1.72 0.00 1.73 0.00 0.00 1.73 0.00 0.00 3.06 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.47 1.64 7.81 * Residues marked with a * may have inaccurate shift predictions.