NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -1 S 4.3878 8.4345 116.7925 57.8455 65.0241 174.3649 *0 H 4.3799 8.0844 119.4514 54.1098 28.4735 178.2301 1 M 4.8976 10.2735 120.1255 53.2524 35.7158 173.9208 2 Q 4.8650 8.3970 118.5762 55.2743 30.6492 174.9435 3 I 4.5471 8.0657 114.8527 59.1430 41.9217 173.7341 4 F 5.3830 9.2437 121.0850 55.7248 42.4698 174.8839 5 V 4.7049 8.8677 122.2953 61.2798 34.0733 174.1726 6 K 4.9901 9.0275 129.0768 55.3943 33.8857 177.4772 7 T 4.7231 7.9393 115.4562 60.3567 71.1157 174.0577 8 L 4.0725 8.5243 122.0221 58.9462 42.1083 179.4218 9 T 3.8069 7.7452 105.6086 62.7945 69.0300 174.5694 10 G 3.8555 7.6815 110.4214 45.6418 0.0000 172.9028 11 K 4.4699 8.2460 120.8421 54.9127 34.1920 175.0141 12 T 4.9784 8.4272 123.8402 62.3294 69.9966 173.9660 13 I 4.5973 8.7456 127.4099 59.7512 40.2410 174.5670 14 T 5.1805 8.6788 123.2189 61.8932 70.5190 173.8122 15 L 4.8143 8.3457 125.7254 52.8911 45.7949 175.7960 16 E 4.6795 8.7612 122.0272 55.5366 29.9320 175.8479 17 V 4.6647 8.9437 118.3470 59.4368 36.0033 174.7703 18 E 4.8485 9.0475 122.4532 54.1202 31.3484 175.8862 19 P 4.4748 0.0000 0.0000 65.1656 31.6263 177.8369 20 S 4.5544 7.8582 110.8319 58.0729 63.5671 173.7057 21 D 4.6237 8.3845 123.3854 54.2247 41.2690 176.3780 22 T 4.5545 8.7594 114.0004 61.2776 69.8254 175.5298 23 I 3.7823 9.0050 126.9635 65.3868 37.0229 179.3259 24 E 4.0486 7.9749 118.3238 61.0606 29.4031 181.4227 25 N 4.5167 8.0283 116.7704 56.2962 38.5722 177.4917 26 V 3.5545 7.5112 119.5235 66.1463 31.8142 178.0146 27 K 4.2567 8.3011 119.1536 58.7845 31.4937 179.2103 28 A 3.9868 8.0693 120.8092 55.2459 18.1703 179.9249 29 K 4.1086 8.1325 115.9265 59.5570 32.3091 179.3962 30 I 3.8922 8.1455 120.9003 64.2761 36.5959 178.1414 31 Q 4.0665 7.9614 119.7813 58.8506 28.6367 177.5097 32 D 4.5419 7.6171 118.0558 55.8213 40.9698 176.9197 33 K 4.5411 7.9941 116.4832 56.1320 34.7318 176.5333 34 E 4.4229 8.3354 116.4690 55.4353 31.3853 176.9894 35 G 3.8357 7.8929 105.1607 45.9309 0.0000 172.8795 36 I 4.1626 7.5689 120.5058 58.8057 38.0655 174.0506 37 P 4.3786 0.0000 0.0000 61.9699 32.1858 175.1959 38 P 4.2144 0.0000 0.0000 65.7562 31.4468 178.1369 39 D 4.4114 7.9996 115.7417 56.0875 39.7659 176.9585 40 Q 4.2423 8.3793 117.4624 56.6252 29.1949 175.1661 41 Q 4.8803 7.7037 118.0184 54.7234 31.4079 175.0709 42 R 4.5816 8.3444 120.9259 55.2060 33.3712 173.5781 43 L 5.1676 8.6075 126.3595 53.2714 44.6263 175.5310 44 I 4.8701 8.5654 122.6863 58.3647 40.6878 174.0390 45 F 4.9312 8.6770 128.7361 56.4521 41.9126 174.9849 46 A 3.2348 8.8583 129.8972 53.1370 15.9472 176.1785 47 G 3.8438 8.0071 101.9624 47.8781 0.0000 174.0205 48 K 4.6307 7.4870 116.6835 53.8370 36.0968 175.3961 49 Q 4.1092 8.4296 122.0005 55.8888 29.8351 175.7366 50 L 4.1094 7.7916 126.0717 52.8644 41.4528 175.8811 51 E 4.1660 8.8794 123.8262 56.1051 29.9549 178.0755 52 D 4.3390 9.0458 123.0582 57.5376 41.1412 178.2569 53 G 4.0408 8.0614 105.0303 45.5533 0.0000 173.0594 54 R 4.6363 7.7328 119.2461 54.1521 33.2184 175.5593 55 T 4.8211 8.8454 111.0325 60.2124 70.8204 175.9741 56 L 4.0348 8.4984 122.5785 57.9382 41.7242 180.2591 57 S 4.1719 8.4292 113.4419 60.9055 63.0765 176.1828 58 D 4.1755 7.7577 120.6435 56.5617 40.5436 176.5990 59 Y 4.7005 7.6326 114.8343 57.0577 38.3511 174.6762 60 N 4.0749 7.5561 115.9618 54.4120 38.0218 174.2891 61 I 3.4459 7.1962 116.5971 60.5752 38.0522 175.7869 62 Q 4.5754 8.1231 123.7542 53.7166 32.1936 173.7219 63 K 3.8535 8.6496 118.2322 58.5461 32.0119 176.6671 64 E 3.2869 8.8915 125.6757 57.4307 27.2310 175.0640 65 S 4.7588 7.6136 113.7242 58.5096 65.1595 174.0301 66 T 5.2144 8.6057 117.3550 62.0265 70.7036 173.8312 67 L 5.1202 9.4268 126.3221 53.3585 45.4752 175.3151 68 H 5.1861 9.3622 119.5753 54.1845 30.7226 173.2769 69 L 4.8708 8.2966 126.4652 53.9443 42.6633 175.8778 70 V 4.3937 8.6690 126.7772 60.8258 33.6945 174.9531 71 L 4.4191 8.6324 127.9068 55.0182 42.5147 176.7871 72 R 4.7266 8.6256 119.8509 54.5393 33.7741 175.6776 73 L 4.2404 8.3246 121.8421 55.1707 42.8242 175.9725 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 S 8.43 4.39 0.00 3.98 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 H 8.08 4.38 0.00 2.77 2.87 0.00 7.14 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 M 10.27 4.90 0.00 1.92 2.08 0.00 0.00 0.00 0.00 0.00 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.63 0.00 2 Q 8.40 4.87 0.00 1.87 1.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.79 0.00 0.00 0.00 0.00 0.00 2.47 2.31 0.00 3 I 8.07 4.55 1.78 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 1.07 0.80 0.00 0.00 4 F 9.24 5.38 0.00 3.05 2.88 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 5 V 8.87 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 1.01 0.00 0.00 0.97 0.00 0.00 6 K 9.03 4.99 0.00 1.56 1.62 0.00 1.62 0.00 0.00 1.64 0.00 0.00 2.87 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.35 1.35 7.81 7 T 7.94 4.72 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 1.22 0.00 0.00 8 L 8.52 4.07 0.00 1.75 1.70 0.92 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.75 3.81 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 7.68 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 11 K 8.25 4.47 0.00 1.83 1.67 0.00 1.62 0.00 0.00 1.65 0.00 0.00 2.88 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.36 1.40 7.81 12 T 8.43 4.98 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 13 I 8.75 4.60 1.91 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 0.75 0.94 0.00 0.00 14 T 8.68 5.18 4.34 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 1.32 0.00 0.00 15 L 8.35 4.81 0.00 1.47 1.49 0.92 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.76 4.68 0.00 1.83 1.89 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 2.25 2.26 0.00 17 V 8.94 4.66 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 0.81 0.00 0.00 0.93 0.00 0.00 18 E 9.05 4.85 0.00 2.03 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 2.22 2.24 0.00 19 P 0.00 4.47 0.00 2.14 2.06 0.00 3.55 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.04 0.00 20 S 7.86 4.55 0.00 3.95 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 21 D 8.38 4.62 0.00 2.79 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 8.76 4.55 4.43 0.00 0.00 0.00 0.00 0.00 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 9.00 3.78 2.06 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.27 0.97 0.00 0.00 24 E 7.97 4.05 0.00 2.00 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 2.24 2.23 0.00 25 N 8.03 4.52 0.00 2.97 2.89 0.00 0.00 6.60 7.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 V 7.51 3.55 2.26 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 1.08 0.00 0.00 0.97 0.00 0.00 27 K 8.30 4.26 0.00 2.00 1.91 0.00 1.74 0.00 0.00 1.94 0.00 0.00 2.96 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.59 1.55 7.81 28 A 8.07 3.99 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.13 4.11 0.00 1.97 1.89 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.47 1.48 7.81 30 I 8.15 3.89 2.06 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 1.42 0.85 0.92 0.00 0.00 31 Q 7.96 4.07 0.00 2.35 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.84 0.00 0.00 0.00 0.00 0.00 2.36 2.51 0.00 32 D 7.62 4.54 0.00 2.88 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 33 K 7.99 4.54 0.00 1.70 1.81 0.00 1.71 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.33 1.42 7.81 34 E 8.34 4.42 0.00 1.95 1.97 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 2.25 2.37 0.00 35 G 7.89 3.84 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 0.00 0.00 0.00 36 I 7.57 4.16 1.88 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 1.48 0.89 0.92 0.00 0.00 37 P 0.00 4.38 0.00 2.42 2.19 0.00 3.74 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 1.99 0.00 38 P 0.00 4.21 0.00 2.20 2.19 0.00 3.60 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 2.13 2.12 0.00 39 D 8.00 4.41 0.00 2.79 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 8.38 4.24 0.00 2.32 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.07 6.83 0.00 0.00 0.00 0.00 0.00 2.42 2.33 0.00 41 Q 7.70 4.88 0.00 2.23 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.74 0.00 0.00 0.00 0.00 0.00 2.32 2.49 0.00 42 R 8.34 4.58 0.00 1.87 1.86 0.00 3.07 0.00 0.00 3.16 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.60 0.00 43 L 8.61 5.17 0.00 1.62 1.55 0.93 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.57 4.87 1.87 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 1.97 0.86 0.00 0.00 45 F 8.68 4.93 0.00 3.09 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 46 A 8.86 3.23 0.76 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 47 G 8.01 3.84 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 0.00 0.00 0.00 48 K 7.49 4.63 0.00 1.68 1.61 0.00 1.74 0.00 0.00 1.59 0.00 0.00 3.06 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.63 1.58 7.81 49 Q 8.43 4.11 0.00 2.05 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.62 7.09 0.00 0.00 0.00 0.00 0.00 2.35 2.37 0.00 50 L 7.79 4.11 0.00 1.54 1.55 0.89 0.18 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 51 E 8.88 4.17 0.00 2.02 1.94 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 2.38 2.39 0.00 52 D 9.05 4.34 0.00 2.76 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 53 G 8.06 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 54 R 7.73 4.64 0.00 2.02 1.71 0.00 2.75 0.00 0.00 2.97 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.53 0.00 55 T 8.85 4.82 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 1.25 0.00 0.00 56 L 8.50 4.03 0.00 1.87 1.70 0.88 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.43 4.17 0.00 3.92 4.08 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 58 D 7.76 4.18 0.00 2.56 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 0.00 0.00 0.00 59 Y 7.63 4.70 0.00 2.80 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 60 N 7.56 4.07 0.00 2.81 2.90 0.00 0.00 7.09 7.76 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 61 I 7.20 3.45 1.84 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.64 -0.36 0.77 0.00 0.00 62 Q 8.12 4.58 0.00 2.02 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.08 6.91 0.00 0.00 0.00 0.00 0.00 2.23 2.24 0.00 63 K 8.65 3.85 0.00 1.73 1.78 0.00 1.87 0.00 0.00 1.69 0.00 0.00 2.87 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.42 1.46 7.81 64 E 8.89 3.29 0.00 2.12 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 2.01 2.19 0.00 65 S 7.61 4.76 0.00 3.81 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 66 T 8.61 5.21 4.35 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 0.00 0.00 0.00 1.23 0.00 0.00 67 L 9.43 5.12 0.00 1.60 1.61 0.95 1.22 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 68 H 9.36 5.19 0.00 2.97 3.23 0.00 5.60 0.00 0.00 0.00 0.00 6.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.30 4.87 0.00 1.66 1.58 0.93 1.07 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 70 V 8.67 4.39 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 0.93 0.00 0.00 0.94 0.00 0.00 71 L 8.63 4.42 0.00 1.57 1.59 0.92 0.91 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 72 R 8.63 4.73 0.00 1.85 1.78 0.00 3.29 0.00 0.00 3.22 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.72 0.00 73 L 8.32 4.24 0.00 1.57 1.49 0.92 0.86 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 * Residues marked with a * may have inaccurate shift predictions.