NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *20 L 4.2765 8.1844 120.7665 53.9980 43.4060 177.1314 21 K 4.0927 8.0474 122.7716 54.0852 31.4266 174.4883 22 T 4.6973 7.2053 104.4586 61.0663 71.1335 174.7034 23 E 5.0707 6.7715 120.1725 56.2453 32.8730 174.8167 24 W 5.5255 9.1211 124.2029 53.7721 29.6320 172.9949 25 P 4.4967 0.0000 0.0000 64.8891 31.8996 179.2586 26 E 4.0602 8.3608 116.7921 58.1540 29.4230 177.8217 27 L 4.6694 7.9516 118.8563 55.2678 40.4122 176.5213 28 V 3.7362 7.9555 120.1903 63.6452 31.9921 176.0482 29 G 4.1068 8.6791 107.9682 45.9842 0.0000 173.4906 30 K 4.6795 7.4840 116.8311 53.8513 35.5180 175.9221 31 S 5.0351 8.2476 115.9443 57.2308 65.7985 175.4360 32 V 3.5087 8.4682 123.9094 65.4315 30.8502 178.3111 33 E 3.8552 8.1700 119.2285 58.7224 29.3568 178.6094 34 E 3.8653 8.2826 118.4037 59.4288 29.5653 178.7065 35 A 3.8963 7.8959 120.3311 55.0354 18.4597 179.3781 36 K 3.5757 8.4519 117.4518 59.6329 32.1653 178.8568 37 K 3.7402 8.3192 119.8441 59.7601 31.9867 178.5847 38 V 3.5532 7.6250 117.8432 66.1083 31.5268 177.8727 39 I 3.2760 7.8790 119.6478 64.4025 36.7793 178.3786 40 L 4.0065 8.3226 119.8975 57.7843 41.1475 179.3756 41 Q 3.9879 7.7310 118.6693 59.3228 29.0618 178.0496 42 D 4.6612 8.1730 118.6022 56.2017 42.6713 176.9430 43 K 4.6777 8.1472 119.3417 57.1311 32.0833 175.9728 44 P 4.2954 0.0000 0.0000 67.3970 32.3037 177.1595 45 E 4.0954 8.0126 112.2355 56.4165 30.1323 174.6537 46 A 3.8996 8.2417 123.1225 52.5079 18.9526 177.2046 47 Q 4.1023 9.3711 123.4324 56.5667 29.0463 173.7671 48 I 4.3849 7.9854 125.9223 59.9924 38.1319 175.1545 49 I 4.5191 8.2205 128.1835 59.6504 39.6633 175.3893 50 V 4.4289 8.0808 124.0569 60.4906 33.8030 175.1532 51 L 4.6671 8.2280 121.2715 52.2316 46.2578 173.8025 52 P 4.7551 0.0000 0.0000 62.4742 32.4534 175.5992 53 V 3.7885 9.0015 125.6311 64.4789 31.1627 174.7896 54 G 4.0375 9.2223 118.5115 46.8972 0.0000 174.7461 55 T 4.2393 7.7382 116.9848 63.2574 66.2076 174.1996 56 I 3.5329 7.2491 122.5934 61.6882 38.9095 177.1510 57 V 4.6070 7.7746 116.9737 61.2285 33.1856 175.5281 58 T 4.4299 8.4440 115.1545 62.4553 70.0111 174.0270 59 M 4.4831 8.2717 120.5910 55.5843 32.5869 176.5909 60 E 4.4278 7.9516 117.7612 55.8366 32.1684 174.8653 61 Y 4.9876 8.1157 115.4446 57.0308 39.2943 177.3555 62 R 4.6220 7.6007 122.7071 53.8342 29.3791 177.7401 63 I 4.8090 7.9329 118.8721 63.2528 38.5760 176.3117 64 D 4.5298 8.1261 118.5844 54.9387 39.5501 175.3348 65 R 5.0137 8.4378 120.4190 53.9038 34.2123 173.9696 66 V 4.6886 8.1611 124.2744 60.2919 32.3592 173.8068 67 R 3.6623 8.4142 126.3978 56.9871 31.1531 174.7564 68 L 4.4464 7.8525 128.5844 53.0012 42.7172 173.1475 69 F 4.3442 8.3004 120.5636 57.1287 40.0901 174.5424 70 V 4.6437 8.7083 117.8543 59.1993 34.9742 174.9494 71 D 4.9273 8.6730 125.7388 53.9408 39.1765 177.4770 72 K 4.4049 8.6496 118.2286 56.7825 32.8753 176.3186 73 L 4.7254 7.9813 119.2636 57.6771 40.4059 175.8546 74 D 4.4464 7.9604 111.9452 55.0924 39.1626 172.9185 75 N 5.2050 8.3424 117.2687 52.4968 40.5537 175.1503 76 I 4.2077 8.6203 122.6194 60.7223 35.9175 176.9127 77 A 4.0030 8.4965 128.7041 54.1959 18.7175 177.4069 78 Q 4.8175 7.3448 113.4719 53.9537 32.0671 175.5920 79 V 3.9629 8.2987 123.4966 62.4030 32.5512 174.1257 80 P 4.9497 0.0000 0.0000 62.5253 33.5603 174.4932 81 R 5.1283 8.4173 115.8955 56.0413 33.3179 176.7415 82 V 4.9158 8.7695 126.0544 62.1890 31.6655 176.2487 83 G 3.9203 9.2541 111.0142 46.3827 0.0000 173.0840 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 *20 L 8.18 4.28 0.00 1.38 1.47 0.87 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 21 K 8.05 4.09 0.00 1.66 1.62 0.00 1.00 0.00 0.00 1.11 0.00 0.00 2.71 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.14 1.28 7.81 22 T 7.21 4.70 4.31 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 1.24 0.00 0.00 23 E 6.77 5.07 0.00 1.90 1.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.22 0.00 24 W 9.12 5.53 0.00 3.31 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 25 P 0.00 4.50 0.00 2.23 2.31 0.00 3.65 0.00 0.00 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.92 0.00 26 E 8.36 4.06 0.00 2.17 2.29 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 2.48 2.33 0.00 27 L 7.95 4.67 0.00 1.77 1.86 0.97 1.07 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 28 V 7.96 3.74 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 0.96 0.00 0.00 1.01 0.00 0.00 29 G 8.68 4.11 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 0.00 0.00 0.00 30 K 7.48 4.68 0.00 1.95 1.67 0.00 1.80 0.00 0.00 1.84 0.00 0.00 3.04 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.34 1.54 7.81 31 S 8.25 5.04 0.00 4.33 4.13 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 V 8.47 3.51 2.25 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 0.92 0.00 0.00 0.86 0.00 0.00 33 E 8.17 3.86 0.00 1.97 2.02 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 2.37 2.30 0.00 34 E 8.28 3.87 0.00 2.10 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 2.38 2.34 0.00 35 A 7.90 3.90 1.30 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 0.00 0.00 0.00 36 K 8.45 3.58 0.00 1.86 1.81 0.00 1.89 0.00 0.00 1.50 0.00 0.00 2.91 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.36 1.50 7.81 37 K 8.32 3.74 0.00 1.94 2.00 0.00 1.62 0.00 0.00 1.67 0.00 0.00 2.92 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.46 7.81 38 V 7.63 3.55 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 1.25 0.00 0.00 1.05 0.00 0.00 39 I 7.88 3.28 1.63 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.14 -0.52 0.00 0.00 40 L 8.32 4.01 0.00 1.79 1.69 0.87 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 41 Q 7.73 3.99 0.00 2.18 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 7.01 0.00 0.00 0.00 0.00 0.00 2.42 2.44 0.00 42 D 8.17 4.66 0.00 3.39 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 43 K 8.15 4.68 0.00 1.96 1.83 0.00 1.82 0.00 0.00 1.86 0.00 0.00 3.07 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.50 1.46 7.81 44 P 0.00 4.30 0.00 2.13 2.10 0.00 3.87 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.11 0.00 45 E 8.01 4.10 0.00 2.05 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 2.26 2.38 0.00 46 A 8.24 3.90 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 47 Q 9.37 4.10 0.00 2.04 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.83 6.77 0.00 0.00 0.00 0.00 0.00 2.32 2.46 0.00 48 I 7.99 4.38 1.75 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.69 0.84 0.00 0.00 49 I 8.22 4.52 1.80 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.16 0.85 0.00 0.00 50 V 8.08 4.43 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 0.61 0.00 0.00 0.87 0.00 0.00 51 L 8.23 4.67 0.00 0.67 0.13 0.85 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.76 0.00 2.17 2.24 0.00 3.77 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 2.16 2.00 0.00 53 V 9.00 3.79 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 0.71 0.00 0.00 1.15 0.00 0.00 54 G 9.22 4.04 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 0.00 0.00 0.00 0.00 0.00 0.00 55 T 7.74 4.24 4.74 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 1.37 0.00 0.00 56 I 7.25 3.53 1.79 0.00 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.63 0.83 0.00 0.00 57 V 7.77 4.61 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 1.07 0.00 0.00 1.17 0.00 0.00 58 T 8.44 4.43 4.28 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 1.24 0.00 0.00 59 M 8.27 4.48 0.00 2.01 2.12 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.57 0.00 60 E 7.95 4.43 0.00 2.14 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 2.32 2.37 0.00 61 Y 8.12 4.99 0.00 2.83 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 62 R 7.60 4.62 0.00 1.94 2.07 0.00 3.69 0.00 0.00 3.26 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.61 0.00 63 I 7.93 4.81 1.73 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.18 0.75 0.00 0.00 64 D 8.13 4.53 0.00 2.93 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 R 8.44 5.01 0.00 1.85 1.97 0.00 3.06 0.00 0.00 3.16 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.35 0.00 66 V 8.16 4.69 1.73 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 0.49 0.00 0.00 0.40 0.00 0.00 67 R 8.41 3.66 0.00 1.98 2.04 0.00 3.27 0.00 0.00 3.51 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.60 0.00 68 L 7.85 4.45 0.00 1.98 1.47 0.88 0.71 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 69 F 8.30 4.34 0.00 3.35 3.07 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 70 V 8.71 4.64 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 0.80 0.00 0.00 0.96 0.00 0.00 71 D 8.67 4.93 0.00 2.78 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.65 4.40 0.00 1.76 1.89 0.00 1.61 0.00 0.00 1.78 0.00 0.00 3.17 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.42 1.49 7.81 73 L 7.98 4.73 0.00 1.68 1.65 0.92 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 74 D 7.96 4.45 0.00 2.89 2.99 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 75 N 8.34 5.21 0.00 2.88 2.76 0.00 0.00 7.39 7.84 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 76 I 8.62 4.21 1.96 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 0.99 1.00 0.00 0.00 77 A 8.50 4.00 1.36 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 0.00 0.00 0.00 78 Q 7.34 4.82 0.00 2.18 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.77 6.95 0.00 0.00 0.00 0.00 0.00 2.32 2.29 0.00 79 V 8.30 3.96 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 0.97 0.00 0.00 0.98 0.00 0.00 80 P 0.00 4.95 0.00 2.20 2.06 0.00 3.97 0.00 0.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.26 0.00 81 R 8.42 5.13 0.00 2.10 2.12 0.00 2.84 0.00 0.00 3.15 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.65 0.00 82 V 8.77 4.92 2.28 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 0.93 0.00 0.00 1.44 0.00 0.00 83 G 9.25 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 * Residues marked with a * may have inaccurate shift predictions.