NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 L 4.2809 8.0433 122.7457 54.9634 44.1801 174.9639 2 Q 4.9066 8.3562 124.0436 52.2906 31.2063 173.0831 3 I 4.5918 9.0625 117.9918 58.9470 41.9620 173.8299 4 F 5.4618 8.6253 121.5371 55.8489 42.1154 174.8910 5 V 4.8359 9.0509 122.4319 61.1324 34.1942 174.4346 6 K 4.9380 9.1247 128.6154 55.9826 33.7824 176.7699 7 T 4.8604 8.5601 114.8561 60.0358 71.1522 175.7499 8 L 4.1700 8.5823 121.3279 57.0339 41.7233 178.3317 9 T 4.1170 7.8273 107.4109 62.0032 69.3186 175.5683 10 G 3.9494 8.0491 111.0599 44.9583 0.0000 173.7702 11 K 4.1372 7.8370 121.3383 56.3576 32.8712 175.3050 12 T 5.0110 8.3055 121.4659 62.0357 70.4552 173.7146 13 I 4.4312 9.0322 127.9892 60.2990 39.2456 174.7377 14 T 5.1382 8.5778 123.2162 62.0237 70.3216 173.9773 15 L 4.8042 8.7609 125.7750 52.8012 45.5866 174.9776 16 E 4.9077 8.6883 123.5801 55.1677 30.5471 175.3110 17 V 4.6960 8.6155 119.4711 59.9372 36.4370 174.5277 18 E 4.6674 9.2601 121.6177 54.2443 31.3093 176.1915 19 P 4.1717 0.0000 0.0000 65.4941 31.5152 177.8704 20 S 4.5097 7.8151 112.4788 57.9211 63.3297 173.6900 21 D 4.4245 7.9241 121.9663 55.0907 41.3102 176.7167 22 T 4.7192 8.2210 113.0630 61.3396 71.2260 175.9385 23 I 3.7392 8.4994 123.2822 64.3374 37.1361 178.3702 24 E 3.9220 8.3035 120.3152 59.5212 29.5926 178.6894 25 N 4.3305 8.3073 116.4022 56.3033 38.5416 177.5828 26 V 3.5852 7.8661 119.5662 65.9801 31.5524 178.1518 27 K 4.3125 8.6673 119.6736 58.8931 31.8406 179.1288 28 A 3.9848 7.9650 120.7753 55.1511 18.4036 179.8917 29 K 3.9809 7.9963 116.5970 59.5585 32.0643 179.7553 30 I 3.7606 8.0171 120.3867 64.2057 36.7774 178.1360 31 Q 4.1559 8.0346 121.1314 58.8345 28.9643 177.8410 32 D 4.5014 7.8523 118.6319 57.4011 40.9129 178.6641 33 K 4.2288 7.8578 117.5373 59.0462 32.1856 176.4080 34 E 4.3294 8.2558 115.0144 57.0868 32.9594 175.4556 *36 I 3.9061 7.4543 117.4872 60.2998 38.9042 173.8374 37 P 4.4675 0.0000 0.0000 62.1159 31.9421 175.4085 38 P 4.2684 0.0000 0.0000 65.8605 31.3974 178.3203 39 D 4.4662 8.0541 115.9206 55.6450 39.5692 176.9057 40 Q 4.5930 8.0086 117.5964 55.8756 29.5190 175.1458 41 Q 4.8299 7.8143 118.3931 55.1790 30.6242 175.1229 42 R 4.7958 9.0105 121.5175 54.3878 34.1857 174.2261 43 L 5.2628 8.5313 122.6987 53.0371 44.8128 175.3081 44 I 5.0530 8.7639 123.4249 59.4665 40.9236 174.3620 45 F 5.0932 8.6065 127.5192 56.6047 42.4186 174.5865 46 A 3.3974 9.4690 130.0928 53.0600 15.8192 177.5829 47 G 3.9710 8.5603 108.8809 45.6899 0.0000 174.0438 48 K 4.5711 7.3883 119.2187 54.4604 34.8046 175.1706 49 Q 4.5244 8.4873 123.1517 56.3434 29.4077 175.5258 50 L 4.1782 8.7914 127.0233 54.1391 43.3370 175.8333 51 E 4.6411 9.0223 121.0394 54.8244 31.3233 177.2386 52 D 4.3534 9.0654 123.9255 57.3283 41.1183 178.1339 53 G 3.9272 8.0453 104.7953 45.6011 0.0000 173.1471 54 R 4.6875 7.9651 119.8316 54.8540 33.1853 175.5796 55 T 4.9485 8.5595 111.0168 60.2500 71.4112 175.6917 56 L 4.1223 8.6461 122.3328 58.3655 42.1158 180.4236 57 S 4.1593 8.2736 114.7819 61.4768 62.9842 176.4824 58 D 4.2403 7.7367 119.4300 56.8621 40.5074 176.6828 59 Y 4.6073 7.3430 113.1986 56.9518 38.0710 174.7774 60 N 4.2054 7.8901 117.1951 54.4634 38.0103 173.9843 61 I 3.5751 7.5219 117.2292 60.2068 37.9381 175.5223 62 Q 4.6045 8.5662 122.5306 53.1617 31.6130 174.3130 63 K 3.8319 8.4659 118.2524 58.4461 32.0962 175.8968 64 E 3.5503 9.2141 124.2483 56.9171 27.7165 174.7660 65 S 4.5081 7.8633 115.5645 59.2236 64.1732 173.2374 66 T 5.1680 8.6897 119.0379 62.0690 70.3076 173.9211 67 L 4.9923 9.0196 126.3619 53.5956 44.8852 174.9558 68 H 5.3545 9.1464 118.4088 54.0922 31.6153 173.1259 69 L 4.9401 8.6885 125.1995 53.6437 43.1819 175.6733 70 V 4.6860 8.9960 126.1151 60.9221 35.1612 173.7638 71 L 5.3573 8.3950 122.9522 53.8447 43.7242 175.6383 72 R 4.4953 8.9549 119.7981 55.0100 32.3231 175.5231 73 L 4.3408 8.7352 126.1285 55.8567 43.3106 176.6941 74 R 4.1064 7.8791 118.5412 56.3215 29.5421 176.1551 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 L 8.04 4.28 0.00 1.74 1.52 0.87 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 2 Q 8.36 4.91 0.00 1.94 1.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.64 0.00 0.00 0.00 0.00 0.00 2.25 2.41 0.00 3 I 9.06 4.59 1.72 0.00 0.00 0.77 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 0.76 0.74 0.00 0.00 4 F 8.63 5.46 0.00 3.12 2.91 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 5 V 9.05 4.84 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 0.94 0.00 0.00 6 K 9.12 4.94 0.00 1.77 1.76 0.00 1.72 0.00 0.00 1.67 0.00 0.00 2.92 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.44 1.55 7.81 7 T 8.56 4.86 4.26 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 1.23 0.00 0.00 8 L 8.58 4.17 0.00 1.66 1.77 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.83 4.12 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 10 G 8.05 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 11 K 7.84 4.14 0.00 1.78 1.69 0.00 1.61 0.00 0.00 1.75 0.00 0.00 2.96 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.41 7.81 12 T 8.31 5.01 4.21 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 1.16 0.00 0.00 13 I 9.03 4.43 1.98 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 1.25 0.73 0.94 0.00 0.00 14 T 8.58 5.14 4.33 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 0.00 0.00 1.22 0.00 0.00 15 L 8.76 4.80 0.00 1.48 1.47 0.90 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.69 4.91 0.00 1.92 1.82 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 0.00 2.20 2.35 0.00 17 V 8.62 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 0.69 0.00 0.00 0.86 0.00 0.00 18 E 9.26 4.67 0.00 1.88 1.82 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 0.00 2.24 2.22 0.00 19 P 0.00 4.17 0.00 2.19 2.28 0.00 3.65 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.97 0.00 20 S 7.82 4.51 0.00 3.85 3.89 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 21 D 7.92 4.42 0.00 2.84 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 0.00 0.00 0.00 0.00 22 T 8.22 4.72 4.47 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 0.00 0.00 0.00 1.21 0.00 0.00 23 I 8.50 3.74 2.19 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.06 0.92 0.00 0.00 24 E 8.30 3.92 0.00 2.26 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 2.32 2.41 0.00 25 N 8.31 4.33 0.00 2.95 2.88 0.00 0.00 6.72 7.19 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 26 V 7.87 3.59 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 1.01 0.00 0.00 0.95 0.00 0.00 27 K 8.67 4.31 0.00 2.01 1.85 0.00 1.81 0.00 0.00 1.90 0.00 0.00 3.09 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.62 1.48 7.81 28 A 7.96 3.98 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 29 K 8.00 3.98 0.00 2.00 1.86 0.00 1.65 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.66 7.81 30 I 8.02 3.76 2.15 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 1.41 0.71 0.96 0.00 0.00 31 Q 8.03 4.16 0.00 2.10 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.96 0.00 0.00 0.00 0.00 0.00 2.38 2.40 0.00 32 D 7.85 4.50 0.00 2.87 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 33 K 7.86 4.23 0.00 1.88 1.87 0.00 1.67 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.57 1.63 7.81 34 E 8.26 4.33 0.00 2.06 1.78 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 2.23 2.39 0.00 *36 I 7.45 3.91 1.88 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 1.47 1.16 0.92 0.00 0.00 37 P 0.00 4.47 0.00 2.46 2.18 0.00 3.72 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.00 0.00 38 P 0.00 4.27 0.00 2.20 2.16 0.00 3.60 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.10 0.00 39 D 8.05 4.47 0.00 2.78 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 40 Q 8.01 4.59 0.00 2.16 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.99 6.97 0.00 0.00 0.00 0.00 0.00 2.33 2.28 0.00 41 Q 7.81 4.83 0.00 2.14 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.76 0.00 0.00 0.00 0.00 0.00 2.35 2.57 0.00 42 R 9.01 4.80 0.00 1.67 1.77 0.00 3.25 0.00 0.00 3.17 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.72 0.00 43 L 8.53 5.26 0.00 1.54 1.51 0.91 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.76 5.05 1.93 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.79 0.97 0.00 0.00 45 F 8.61 5.09 0.00 2.97 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 A 9.47 3.40 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.56 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 48 K 7.39 4.57 0.00 1.87 1.90 0.00 1.49 0.00 0.00 1.61 0.00 0.00 2.97 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.32 1.29 7.81 49 Q 8.49 4.52 0.00 2.08 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 7.00 0.00 0.00 0.00 0.00 0.00 2.33 2.38 0.00 50 L 8.79 4.18 0.00 1.36 1.18 0.74 -0.09 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 51 E 9.02 4.64 0.00 2.09 1.93 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 2.31 2.39 0.00 52 D 9.07 4.35 0.00 2.76 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 53 G 8.05 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 54 R 7.97 4.69 0.00 2.09 1.64 0.00 3.08 0.00 0.00 3.21 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.73 0.00 55 T 8.56 4.95 4.29 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 1.24 0.00 0.00 56 L 8.65 4.12 0.00 1.82 1.69 0.86 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.27 4.16 0.00 3.87 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 58 D 7.74 4.24 0.00 2.46 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 0.00 0.00 0.00 0.00 59 Y 7.34 4.61 0.00 3.15 3.08 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 60 N 7.89 4.21 0.00 2.95 3.03 0.00 0.00 7.14 8.02 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 61 I 7.52 3.58 1.77 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 -0.30 -0.11 0.55 0.00 0.00 62 Q 8.57 4.60 0.00 2.16 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.89 6.90 0.00 0.00 0.00 0.00 0.00 2.26 2.26 0.00 63 K 8.47 3.83 0.00 1.70 1.78 0.00 1.85 0.00 0.00 1.68 0.00 0.00 2.90 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.40 1.42 7.81 64 E 9.21 3.55 0.00 2.19 2.32 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 2.26 2.20 0.00 65 S 7.86 4.51 0.00 3.72 3.78 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 66 T 8.69 5.17 4.33 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 0.00 0.00 1.21 0.00 0.00 67 L 9.02 4.99 0.00 1.61 1.58 0.74 0.69 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 68 H 9.15 5.35 0.00 3.05 3.18 0.00 5.59 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.69 4.94 0.00 1.64 1.69 0.93 1.00 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 70 V 9.00 4.69 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 1.03 0.00 0.00 0.93 0.00 0.00 71 L 8.39 5.36 0.00 1.71 1.60 0.92 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.95 4.50 0.00 1.84 1.77 0.00 3.07 0.00 0.00 3.17 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.58 0.00 73 L 8.74 4.34 0.00 1.66 1.69 0.92 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 74 R 7.88 4.11 0.00 1.92 1.91 0.00 3.06 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.62 0.00 * Residues marked with a * may have inaccurate shift predictions.