NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 V 4.0697 8.0549 120.3946 62.6416 31.5246 174.4455 3 L 4.2456 8.0337 125.6894 51.7674 42.6869 176.4827 4 S 4.3658 9.1244 117.9546 58.2448 65.7829 175.0674 5 Q 3.9679 8.5844 122.7699 59.2161 28.7275 178.3239 6 R 3.8924 7.9872 119.2316 59.7458 30.0960 178.3897 7 Q 4.0564 8.0113 117.5386 58.9430 28.6021 178.8325 8 R 3.9358 8.4598 120.2123 59.5684 30.1729 178.3700 9 D 4.3602 8.5130 119.1134 57.1817 40.7563 178.6700 10 E 4.0828 8.3935 119.2393 59.3094 29.4575 178.9650 11 L 4.0726 8.2975 120.6714 58.4780 42.1254 178.8281 12 N 4.6450 8.6258 116.6838 56.3153 38.3922 177.3004 13 R 3.8285 8.1862 119.9447 59.4355 30.0982 178.4073 14 A 4.3516 8.4267 120.5226 55.3461 18.3172 179.7645 15 I 3.7115 8.3758 118.4247 64.4412 37.1726 178.5029 16 A 4.4067 8.7864 122.0961 55.6229 18.1780 179.5174 17 D 4.3668 8.6448 117.5233 57.3562 40.8947 178.4504 18 Y 4.0130 8.3024 120.3350 60.6063 38.8111 177.9427 19 L 4.2308 8.4384 120.0721 57.9120 41.6433 179.5264 20 R 3.8453 8.3531 120.0328 58.9231 29.8026 178.7859 21 S 4.0641 7.9107 112.1161 60.4219 62.9979 174.9894 22 N 4.5050 7.5170 118.0588 52.4335 38.6017 175.5605 23 G 3.7868 7.4412 108.5892 45.7468 0.0000 175.3342 24 Y 4.6282 7.3953 120.0531 56.9988 34.5251 175.9466 25 E 4.1711 7.9368 122.8033 59.0306 30.3157 178.4051 26 E 4.0846 8.2710 118.9835 59.0857 29.7573 178.2842 27 A 4.0718 8.1817 120.4565 55.3936 18.3226 178.7521 28 Y 4.2377 8.2561 117.8265 61.0519 38.4168 178.3479 29 S 3.8738 8.2478 115.9837 61.6468 63.0010 177.0186 30 V 3.5763 7.8608 120.5706 66.0834 31.2749 177.8963 31 F 4.2969 8.5675 120.9761 60.9971 39.1549 177.1914 32 K 3.6102 8.1423 118.9813 59.6640 32.1572 179.1545 33 K 3.7995 7.5594 120.0393 59.2293 31.9406 178.6655 34 E 3.8992 7.9805 117.5874 58.9765 29.4860 178.3515 35 A 4.0605 7.6979 118.0469 50.9328 19.5829 176.5435 36 E 3.6103 7.5265 115.8885 57.1320 27.6276 174.7102 37 L 4.6156 7.7941 117.4937 53.4657 44.3702 176.4939 38 D 4.6775 7.9786 126.2591 54.3660 39.4699 179.6966 *40 N 4.4477 8.4913 124.6710 54.2152 39.1629 173.4518 41 E 3.9404 8.4181 127.9362 59.0197 29.7279 177.7990 42 E 3.9909 8.2080 117.3577 59.3219 29.9325 178.4892 43 L 4.3375 7.8346 119.4025 57.8725 42.5420 178.3021 44 D 4.8810 8.7808 120.7982 56.6177 40.4701 178.8615 45 K 4.0864 8.0241 118.8325 59.8743 32.6051 179.1231 46 K 4.1696 7.9301 118.4151 59.0588 32.3429 178.3959 47 Y 4.1525 8.1710 116.0631 59.8673 37.8075 177.1288 48 A 4.2056 7.7468 121.3517 54.9012 18.6299 178.9699 49 G 4.0106 7.8167 100.6843 44.5342 0.0000 175.1620 50 L 3.9434 7.8841 123.9790 58.0095 42.0964 178.5729 51 L 4.0237 8.0617 119.7690 58.2967 42.0709 178.5819 52 E 4.0543 8.3158 117.9351 59.3562 29.4191 179.1557 53 K 4.0044 8.4711 119.9483 59.2579 32.2142 178.6752 54 K 3.9059 8.5004 120.3464 59.2764 32.1335 178.2349 55 W 4.2026 8.5442 129.0748 60.9968 30.6658 178.0531 56 T 3.9682 8.2733 109.5243 64.7674 68.2919 176.6519 57 S 4.1070 8.4098 118.3573 61.3545 62.8025 176.9283 58 V 3.4760 7.9555 120.8718 66.1159 31.3634 178.0056 59 I 3.4998 7.5437 119.5825 64.2967 36.9605 178.2905 60 R 3.8602 7.9974 119.3369 59.5599 29.8497 178.6300 61 L 3.9922 8.0148 118.6877 57.8464 41.3570 179.4599 62 Q 3.9619 8.1716 117.5618 58.9148 28.6773 178.7968 63 K 4.0977 7.8705 118.6345 59.1747 32.3465 179.0858 64 K 4.1296 7.9728 119.8141 59.2621 32.0440 180.1205 65 V 3.7751 7.8997 116.9906 63.3822 31.4464 177.4233 *67 E 4.2640 8.1640 117.9850 55.9303 31.4999 178.3147 68 L 4.0293 8.0376 118.5929 57.8039 41.4703 179.4780 69 E 3.9497 8.5169 118.9262 59.2620 29.3864 179.2198 70 S 4.0704 8.0256 112.7112 61.4294 62.5309 176.2004 71 K 3.9729 8.0639 121.0950 59.4957 31.7596 179.1442 72 L 4.0368 8.2086 120.6841 58.1099 41.9449 178.7634 73 N 4.4029 8.5597 117.1861 55.8813 38.4236 177.1738 74 E 3.9345 8.3247 119.0792 59.3532 29.6167 178.9815 75 A 4.2806 8.1009 121.9639 55.0560 18.2772 179.8802 76 K 4.1210 8.0912 115.4684 59.6192 32.1653 179.2971 77 E 4.1430 8.3034 118.1904 59.0297 29.3595 178.9261 78 E 3.9252 7.9906 118.4202 58.7585 29.6034 177.4398 79 F 4.4692 7.8854 120.5942 57.5266 39.3666 175.6117 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 2 V 8.05 4.07 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 0.94 0.00 0.00 3 L 8.03 4.25 0.00 1.78 1.60 0.96 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 4 S 9.12 4.37 0.00 4.05 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 5 Q 8.58 3.97 0.00 2.14 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.92 0.00 0.00 0.00 0.00 0.00 2.61 2.42 0.00 6 R 7.99 3.89 0.00 1.93 1.93 0.00 3.26 0.00 0.00 3.36 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.76 0.00 7 Q 8.01 4.06 0.00 2.33 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.59 0.00 0.00 0.00 0.00 0.00 2.41 2.39 0.00 8 R 8.46 3.94 0.00 1.93 2.05 0.00 3.11 0.00 0.00 3.21 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.72 0.00 9 D 8.51 4.36 0.00 2.77 2.69 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.39 4.08 0.00 2.13 2.20 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 2.50 2.55 0.00 11 L 8.30 4.07 0.00 1.87 1.96 0.98 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 12 N 8.63 4.64 0.00 2.98 2.88 0.00 0.00 6.70 7.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 R 8.19 3.83 0.00 1.74 1.61 0.00 2.21 0.00 0.00 2.86 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 1.38 0.00 14 A 8.43 4.35 1.65 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 0.00 0.00 0.00 0.00 0.00 0.00 15 I 8.38 3.71 2.14 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.79 0.49 0.00 0.00 16 A 8.79 4.41 1.65 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 0.00 0.00 0.00 0.00 0.00 0.00 17 D 8.64 4.37 0.00 2.95 2.84 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 18 Y 8.30 4.01 0.00 3.22 3.23 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 0.00 19 L 8.44 4.23 0.00 2.18 2.13 0.96 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 20 R 8.35 3.85 0.00 0.76 1.56 0.00 2.76 0.00 0.00 2.25 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.23 0.00 21 S 7.91 4.06 0.00 3.97 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 22 N 7.52 4.51 0.00 2.34 2.39 0.00 0.00 7.17 7.53 0.00 0.00 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 G 7.44 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 24 Y 7.40 4.63 0.00 3.17 2.86 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 0.00 0.00 0.00 25 E 7.94 4.17 0.00 2.02 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 2.37 2.29 0.00 26 E 8.27 4.08 0.00 2.09 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 2.42 2.41 0.00 27 A 8.18 4.07 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 28 Y 8.26 4.24 0.00 3.12 3.26 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 0.00 0.00 0.00 0.00 29 S 8.25 3.87 0.00 4.20 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 30 V 7.86 3.58 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 1.03 0.00 0.00 0.98 0.00 0.00 31 F 8.57 4.30 0.00 3.17 3.13 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.14 3.61 0.00 1.71 1.63 0.00 1.16 0.00 0.00 1.16 0.00 0.00 2.73 0.00 0.00 2.87 0.00 0.00 0.00 0.00 0.87 1.22 7.81 33 K 7.56 3.80 0.00 1.81 1.90 0.00 1.45 0.00 0.00 1.59 0.00 0.00 3.00 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.38 1.46 7.81 34 E 7.98 3.90 0.00 1.93 1.98 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 2.34 2.53 0.00 35 A 7.70 4.06 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.53 3.61 0.00 2.05 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 2.17 2.17 0.00 37 L 7.79 4.62 0.00 1.44 1.48 0.76 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 38 D 7.98 4.68 0.00 2.63 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 0.00 0.00 0.00 *40 N 8.49 4.45 0.00 2.85 2.77 0.00 0.00 6.55 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 41 E 8.42 3.94 0.00 2.13 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 2.39 2.48 0.00 42 E 8.21 3.99 0.00 2.00 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 2.34 2.40 0.00 43 L 7.83 4.34 0.00 1.81 1.86 1.07 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 44 D 8.78 4.88 0.00 2.81 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 45 K 8.02 4.09 0.00 1.95 1.97 0.00 1.62 0.00 0.00 1.72 0.00 0.00 3.04 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.76 1.51 7.81 46 K 7.93 4.17 0.00 2.07 1.90 0.00 1.72 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.51 1.70 7.81 47 Y 8.17 4.15 0.00 3.31 3.09 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 48 A 7.75 4.21 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 49 G 7.82 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 0.00 0.00 0.00 50 L 7.88 3.94 0.00 1.71 1.84 0.86 -0.08 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 51 L 8.06 4.02 0.00 1.89 1.74 0.95 0.59 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 52 E 8.32 4.05 0.00 2.16 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 0.00 2.65 2.68 0.00 53 K 8.47 4.00 0.00 1.93 2.05 0.00 1.66 0.00 0.00 1.58 0.00 0.00 2.91 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.47 7.81 54 K 8.50 3.91 0.00 2.05 1.88 0.00 1.72 0.00 0.00 1.61 0.00 0.00 2.91 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.48 1.47 7.81 55 W 8.54 4.20 0.00 3.55 3.28 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.27 3.97 4.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 57 S 8.41 4.11 0.00 4.10 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 58 V 7.96 3.48 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 0.97 0.00 0.00 0.90 0.00 0.00 59 I 7.54 3.50 1.71 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.22 0.83 0.00 0.00 60 R 8.00 3.86 0.00 1.87 2.05 0.00 3.09 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 61 L 8.01 3.99 0.00 1.83 1.66 0.90 0.82 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 62 Q 8.17 3.96 0.00 2.06 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.97 0.00 0.00 0.00 0.00 0.00 2.32 2.44 0.00 63 K 7.87 4.10 0.00 1.85 1.85 0.00 1.81 0.00 0.00 1.61 0.00 0.00 2.96 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.45 1.48 7.81 64 K 7.97 4.13 0.00 1.84 1.94 0.00 1.63 0.00 0.00 1.56 0.00 0.00 2.88 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.42 1.43 7.81 65 V 7.90 3.78 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 1.05 0.00 0.00 0.92 0.00 0.00 *67 E 8.16 4.26 0.00 2.23 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 2.29 2.43 0.00 68 L 8.04 4.03 0.00 1.82 1.71 0.91 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 69 E 8.52 3.95 0.00 2.05 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 2.32 2.44 0.00 70 S 8.03 4.07 0.00 3.88 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 71 K 8.06 3.97 0.00 2.01 1.86 0.00 1.78 0.00 0.00 1.58 0.00 0.00 2.91 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.47 1.55 7.81 72 L 8.21 4.04 0.00 1.83 1.80 0.92 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 73 N 8.56 4.40 0.00 2.93 3.07 0.00 0.00 6.70 8.47 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 74 E 8.32 3.93 0.00 2.26 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 0.00 2.39 2.64 0.00 75 A 8.10 4.28 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.09 4.12 0.00 1.78 1.93 0.00 1.72 0.00 0.00 1.72 0.00 0.00 3.05 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.50 1.71 7.81 77 E 8.30 4.14 0.00 2.07 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 2.35 2.40 0.00 78 E 7.99 3.93 0.00 2.05 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 2.20 2.44 0.00 79 F 7.89 4.47 0.00 3.01 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 * Residues marked with a * may have inaccurate shift predictions.