NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 40 A 4.2900 8.2601 123.5889 51.7748 19.1794 176.5627 41 A 4.2051 8.4367 125.4356 51.3265 19.2210 174.5870 42 P 4.4880 0.0000 0.0000 62.0771 32.9716 174.8909 43 E 4.2871 8.4024 119.7889 56.3467 30.0141 176.9296 44 S 4.9155 8.6127 115.6560 57.7509 64.6689 172.9203 45 F 5.0583 8.7302 114.2129 56.2030 41.4950 173.1021 46 D 5.0514 8.6578 119.6433 53.6952 43.7902 173.8296 47 E 4.7715 9.3189 123.0112 55.9090 33.7988 174.2446 48 V 4.7007 8.4155 119.8634 61.3016 32.7587 173.9711 49 Y 4.6939 9.0154 129.3003 56.6084 40.5822 175.6307 50 K 3.7222 9.3035 128.0648 57.5042 29.4876 176.4102 51 G 3.9425 8.1891 104.0759 45.6945 0.0000 173.6100 52 R 4.6960 7.6533 119.2190 54.0867 32.5917 174.9426 53 R 4.8352 9.0232 123.2692 55.8526 31.3698 174.9490 54 I 5.1949 9.1346 120.7105 59.3515 40.4580 174.6425 55 Q 4.6542 9.1005 123.4530 54.0650 33.2663 174.3960 56 G 4.0120 7.5784 108.2306 44.6161 0.0000 171.6371 57 R 4.7988 7.5379 117.8823 53.6980 33.1266 172.4817 58 P 4.3890 0.0000 0.0000 63.5179 31.7246 174.5489 59 A 4.1197 8.9510 125.8317 53.6312 20.0344 177.9011 *71 G 4.1808 7.8244 103.3105 45.3442 0.0000 171.5520 72 Y 5.1864 7.8784 120.6667 56.3923 42.5246 173.2506 73 E 4.7742 8.7561 125.9031 54.4605 33.0455 175.1380 74 V 4.7928 7.6874 121.1848 61.1890 35.6914 174.0915 75 F 5.2991 9.1676 123.6038 55.7458 43.7675 173.9013 76 V 4.6682 8.9782 122.7944 61.3104 33.8306 175.1376 77 D 4.2447 10.4748 129.7747 55.2870 38.8978 175.0007 78 G 3.9992 8.6755 108.3352 45.2784 0.0000 174.6436 79 V 4.0146 7.6924 120.4367 61.6692 32.1773 175.0563 80 Q 4.1108 8.7738 128.7166 55.8656 29.5642 174.4027 81 L 4.7130 8.1945 127.4940 53.1980 44.1952 175.3135 82 H 4.3873 8.8537 126.6168 56.4214 30.8564 174.2750 83 V 5.1345 8.1791 117.5988 60.1332 35.9015 174.6309 84 M 4.8524 9.3936 120.8442 53.9501 36.7380 173.9853 85 R 3.6124 7.9524 121.9405 54.4303 31.7981 175.2968 86 N 4.6494 8.6505 123.3179 51.7220 40.2622 175.9401 87 A 3.8890 8.7079 124.5079 55.6297 18.3735 178.5247 88 D 4.5169 7.9030 111.6774 53.6237 39.5965 177.2496 89 G 3.8575 8.4644 109.9922 45.2465 0.0000 174.0795 90 S 4.7032 8.1339 114.8675 57.8406 65.1189 172.9462 91 W 5.3846 10.0683 120.0178 55.0666 33.2817 174.6696 92 I 4.9787 8.7293 113.6801 59.7920 41.0116 173.8647 93 S 5.2596 8.4489 117.7270 56.1455 66.0944 175.1910 94 V 3.7099 8.6417 119.7546 64.7288 31.0179 177.5417 95 V 4.1297 7.5446 111.0091 61.2442 32.2042 176.9338 96 S 4.6750 7.6751 113.7192 57.7888 63.0931 174.7341 97 H 4.1909 7.9759 118.4542 57.4050 30.3005 174.4203 98 Y 4.7090 7.7885 113.7080 58.2858 38.9316 175.2852 99 D 4.7991 7.5249 119.7766 50.9858 41.3237 172.6392 100 P 4.5854 0.0000 0.0000 62.2902 31.9115 176.4254 101 V 4.6078 8.7880 115.6884 58.4875 34.8953 175.1761 102 P 4.4404 0.0000 0.0000 65.5142 31.5858 176.8626 103 T 4.4981 7.3815 107.5074 58.2113 73.2384 172.7050 104 P 3.6124 0.0000 0.0000 65.4752 31.0449 179.0148 105 R 3.0564 7.2044 116.7660 58.7673 29.8718 178.2526 106 A 3.7440 7.5098 120.4142 54.9059 18.3161 179.4946 107 A 3.9474 7.8779 119.1910 55.1009 18.4372 179.7948 108 A 4.0178 8.0132 119.4599 55.4356 18.5014 180.1557 109 R 3.8094 8.1157 116.5086 59.0198 29.8700 179.1769 110 A 4.1781 8.0862 120.7077 55.0009 18.3278 179.5384 111 A 3.9627 8.0715 119.3990 55.3834 17.9787 180.0414 112 V 3.6796 8.0595 116.7852 66.1094 31.3449 178.0343 113 D 4.4133 8.0063 117.9411 57.3534 40.8189 178.0066 114 E 4.1095 8.2163 118.4777 59.4396 29.9751 178.5430 115 L 4.0608 8.5136 119.2873 55.7036 41.7753 177.3663 116 Q 3.4895 8.9137 115.3458 56.7903 26.8354 174.5721 117 G 3.9735 8.4158 105.7483 45.2788 0.0000 174.5007 118 A 4.1428 7.5053 122.5107 51.2059 18.9115 175.7074 119 P 4.4054 0.0000 0.0000 62.3255 32.1197 176.1763 120 L 4.3133 8.2935 123.4298 54.5557 42.9519 175.8532 121 L 4.7385 8.1290 124.5913 52.1888 43.6876 174.8344 122 P 4.4378 0.0000 0.0000 63.1234 31.3575 176.1404 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 8.44 4.21 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 42 P 0.00 4.49 0.00 1.58 1.80 0.00 3.71 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 1.46 2.19 0.00 43 E 8.40 4.29 0.00 2.02 1.96 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 2.35 2.27 0.00 44 S 8.61 4.92 0.00 3.96 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 F 8.73 5.06 0.00 3.12 3.15 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 0.00 0.00 0.00 0.00 46 D 8.66 5.05 0.00 2.61 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 0.00 0.00 0.00 0.00 47 E 9.32 4.77 0.00 2.14 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 0.00 2.39 2.38 0.00 48 V 8.42 4.70 2.13 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 0.84 0.00 0.00 0.97 0.00 0.00 49 Y 9.02 4.69 0.00 3.19 2.85 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 50 K 9.30 3.72 0.00 1.26 1.54 0.00 1.45 0.00 0.00 1.48 0.00 0.00 2.82 0.00 0.00 2.87 0.00 0.00 0.00 0.00 0.98 0.26 7.81 51 G 8.19 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 52 R 7.65 4.70 0.00 1.91 2.02 0.00 3.28 0.00 0.00 3.09 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.69 0.00 53 R 9.02 4.84 0.00 1.97 1.83 0.00 3.10 0.00 0.00 3.22 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.65 0.00 54 I 9.13 5.19 2.17 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.10 1.08 0.00 0.00 55 Q 9.10 4.65 0.00 1.95 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.79 0.00 0.00 0.00 0.00 0.00 2.31 2.24 0.00 56 G 7.58 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 57 R 7.54 4.80 0.00 1.70 1.79 0.00 2.69 0.00 0.00 3.19 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.44 0.00 58 P 0.00 4.39 0.00 2.17 2.27 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 1.99 2.04 0.00 59 A 8.95 4.12 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 *71 G 7.82 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.88 5.19 0.00 3.31 2.98 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 73 E 8.76 4.77 0.00 1.72 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.12 0.00 74 V 7.69 4.79 2.05 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 1.14 0.00 0.00 1.12 0.00 0.00 75 F 9.17 5.30 0.00 2.93 2.85 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 76 V 8.98 4.67 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 1.01 0.00 0.00 77 D 10.47 4.24 0.00 2.83 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 78 G 8.68 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 79 V 7.69 4.01 2.24 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 1.01 0.00 0.00 1.03 0.00 0.00 80 Q 8.77 4.11 0.00 2.03 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.47 0.00 0.00 0.00 0.00 0.00 1.99 1.35 0.00 81 L 8.19 4.71 0.00 1.61 1.48 0.96 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 82 H 8.85 4.39 0.00 3.25 3.19 0.00 5.66 0.00 0.00 0.00 0.00 6.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 V 8.18 5.13 2.36 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 0.91 0.00 0.00 1.12 0.00 0.00 84 M 9.39 4.85 0.00 1.77 1.86 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.44 0.00 85 R 7.95 3.61 0.00 0.67 1.10 0.00 2.94 0.00 0.00 2.91 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.50 0.00 86 N 8.65 4.65 0.00 2.67 2.58 0.00 0.00 6.60 8.09 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 87 A 8.71 3.89 1.23 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 0.00 0.00 88 D 7.90 4.52 0.00 2.77 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 G 8.46 3.86 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 0.00 0.00 0.00 90 S 8.13 4.70 0.00 4.12 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 10.07 5.38 0.00 3.21 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 92 I 8.73 4.98 1.81 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.87 0.89 0.00 0.00 93 S 8.45 5.26 0.00 4.03 4.05 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 94 V 8.64 3.71 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 0.74 0.00 0.00 0.93 0.00 0.00 95 V 7.54 4.13 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 0.69 0.00 0.00 0.98 0.00 0.00 96 S 7.68 4.68 0.00 3.88 3.72 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 97 H 7.98 4.19 0.00 2.89 2.45 0.00 5.92 0.00 0.00 0.00 0.00 7.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 Y 7.79 4.71 0.00 2.98 2.93 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 99 D 7.52 4.80 0.00 2.79 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 0.00 100 P 0.00 4.59 0.00 2.08 1.96 0.00 3.69 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 2.03 2.10 0.00 101 V 8.79 4.61 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 0.86 0.00 0.00 1.04 0.00 0.00 102 P 0.00 4.44 0.00 2.17 2.19 0.00 3.69 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 1.94 1.93 0.00 103 T 7.38 4.50 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 1.12 0.00 0.00 104 P 0.00 3.61 0.00 1.69 1.10 0.00 2.92 0.00 0.00 2.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.44 0.00 105 R 7.20 3.06 0.00 0.67 1.27 0.00 2.93 0.00 0.00 2.88 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.89 0.00 106 A 7.51 3.74 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 0.00 107 A 7.88 3.95 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 0.00 108 A 8.01 4.02 1.53 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 0.00 0.00 0.00 0.00 0.00 0.00 109 R 8.12 3.81 0.00 1.67 1.19 0.00 2.68 0.00 0.00 2.26 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.64 1.46 0.00 110 A 8.09 4.18 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 0.00 111 A 8.07 3.96 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.06 3.68 2.59 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 1.03 0.00 0.00 1.13 0.00 0.00 113 D 8.01 4.41 0.00 3.05 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 0.00 114 E 8.22 4.11 0.00 2.13 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 0.00 2.36 2.73 0.00 115 L 8.51 4.06 0.00 1.87 1.88 1.03 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 116 Q 8.91 3.49 0.00 2.20 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.47 0.00 0.00 0.00 0.00 0.00 2.32 2.58 0.00 117 G 8.42 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.51 4.14 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 4.41 0.00 2.07 2.01 0.00 3.69 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 2.08 0.00 120 L 8.29 4.31 0.00 1.64 1.59 0.95 0.98 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 0.00 121 L 8.13 4.74 0.00 1.67 1.57 0.93 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 122 P 0.00 4.44 0.00 2.19 2.06 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 2.00 1.98 0.00 * Residues marked with a * may have inaccurate shift predictions.