NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5765 8.4045 120.6139 55.0565 33.4236 175.5559 *2 Q 3.8473 8.7105 127.1944 55.7201 29.2358 170.8716 3 S 4.7996 9.0612 120.5070 56.7412 64.0465 173.2334 *4 I 4.6558 8.6373 128.1953 58.3296 38.2734 172.6615 5 N 4.7285 8.6385 123.9519 53.1613 38.4459 176.8629 *6 F 4.0482 8.6261 118.7971 62.1900 37.9772 174.4844 7 R 4.0733 7.9923 118.5886 59.4685 29.9009 178.7578 8 T 3.9364 8.9799 115.5210 66.8186 68.3427 176.0080 9 A 4.0157 7.5911 123.2934 56.2910 18.5150 180.4239 10 R 4.1300 8.3966 118.0938 61.1319 29.5303 180.8716 11 G 4.0522 8.7758 105.2000 46.1457 0.0000 173.8531 12 N 5.0415 8.4524 117.7186 51.1479 39.2428 174.5483 13 L 3.9946 7.7892 124.0924 58.0597 43.2085 177.4915 14 S 4.2423 8.1970 115.0232 62.1572 62.2280 176.5214 15 E 4.0096 8.0907 120.5035 60.8528 29.4888 181.3715 16 V 3.7613 7.3565 118.2776 66.0507 31.2337 178.2705 17 L 4.1426 8.5822 120.9557 57.8449 41.0885 180.0438 18 N 4.4061 7.6986 118.9492 57.4044 37.9512 181.9251 19 N 4.6605 8.1460 119.2373 56.0451 38.6746 177.3574 20 V 4.3763 7.9856 121.3560 65.7020 31.3586 177.7245 21 E 4.4072 7.9546 117.5516 58.2922 29.4455 177.4652 22 A 4.1155 7.5259 118.7780 52.9174 18.0932 178.0838 23 G 3.9711 8.7021 106.9967 45.1555 0.0000 173.8914 24 E 4.2187 8.0808 121.1740 55.9790 30.3220 175.8884 *25 E 4.5767 8.8242 125.0875 56.6250 31.0428 173.3456 26 V 4.5756 8.9519 123.8351 58.6063 35.3859 171.8529 27 E 4.6659 9.0602 130.3074 55.4654 31.2529 175.7413 28 I 5.1001 8.3355 126.2963 58.9436 38.3456 172.1216 29 T 4.9230 8.9716 120.1893 59.7277 71.3282 174.7102 *30 R 4.7663 8.3381 124.8598 55.3549 33.8212 175.9796 *31 R 4.1663 8.7177 122.1497 56.7525 29.7654 175.1089 32 G 4.0298 8.9656 110.8719 45.2297 0.0000 173.0965 33 R 4.6718 7.7939 117.0731 53.4470 33.3843 175.5634 34 E 4.0595 8.7007 121.5453 55.9265 30.0428 175.2123 35 P 4.6721 0.0000 0.0000 62.7678 33.0160 174.3158 36 A 4.8978 8.4315 121.0155 50.6365 23.0473 174.5282 37 V 4.9060 8.1869 119.2909 63.3058 35.2475 174.1804 *38 I 4.6433 8.4086 121.6842 59.6526 40.0979 173.9459 39 V 4.6368 8.2945 125.2985 58.1229 34.4133 174.3705 40 S 4.1321 8.6710 115.0696 59.1965 64.0532 175.7539 41 K 3.9426 8.9575 124.4757 59.8996 31.7840 179.1570 42 A 4.2251 8.1944 122.6493 56.1557 18.1095 179.8679 43 T 4.1814 7.8022 110.7569 64.2778 68.8819 178.0700 44 F 4.6779 8.4432 124.0539 62.3181 39.8108 178.0991 *45 E 4.0409 9.3260 118.8808 60.7277 29.4192 180.7860 46 A 4.1981 8.2540 123.2922 56.0465 18.3925 180.0772 *47 Y 3.8144 7.2015 119.7303 62.0411 37.0449 180.3410 48 K 4.0704 7.8076 123.6595 59.9295 32.6920 180.1028 49 K 3.8948 8.3157 125.1938 59.3296 31.4138 181.9617 50 A 4.1648 8.0420 121.9647 54.9898 18.3263 179.5986 51 A 3.8346 8.0795 119.3441 55.4108 18.4927 179.9353 52 L 3.2892 7.6000 117.4176 57.6402 41.4727 179.3336 53 D 4.3211 7.9276 118.6434 57.4203 40.7707 178.8624 54 A 3.9409 7.5434 121.0576 54.8631 18.3343 179.3095 55 E 3.7876 7.9972 117.9514 59.1946 29.6319 179.1806 56 F 4.1578 8.0768 118.0404 60.3514 39.0412 177.3666 57 A 3.9548 8.0590 121.0376 55.4707 18.1028 179.7217 58 S 4.5023 7.8339 112.9351 60.0804 63.4198 176.4946 59 L 3.9378 7.2910 122.8474 58.2496 42.0019 178.9130 60 F 4.5596 8.5051 117.9974 60.6771 38.2753 177.1822 61 D 4.5543 8.1676 118.5301 58.0888 40.5210 179.1757 62 T 4.0473 7.8873 114.3856 65.5427 68.6254 174.8782 63 L 4.8341 7.7433 120.5170 54.0679 42.9918 178.4129 64 D 4.4046 8.1539 121.2742 56.9198 41.0772 177.1835 65 S 4.0641 8.0224 112.9951 61.9175 62.4977 176.1565 66 T 3.8490 7.8266 117.7428 66.5891 68.0382 176.0998 67 N 4.2220 8.1782 117.7309 56.5616 38.8551 177.3017 68 K 4.0968 8.1980 119.6335 59.0364 32.1107 179.1649 69 E 3.9707 8.3666 119.8272 59.4348 29.8011 178.8195 70 L 4.2328 8.4672 119.1275 57.7617 41.3548 179.7080 71 V 3.6392 7.2413 116.2031 65.0200 31.4570 176.1446 72 N 5.0072 8.3480 115.1917 53.0227 39.1452 175.0152 73 R 4.2020 7.7080 122.9731 56.4797 31.0222 175.4286 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 M 8.40 4.58 0.00 2.05 2.08 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.56 0.00 *2 Q 8.71 3.85 0.00 1.86 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.71 0.00 0.00 0.00 0.00 0.00 2.37 1.99 0.00 3 S 9.06 4.80 0.00 3.88 3.80 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 *4 I 8.64 4.66 1.87 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 1.28 0.64 0.91 0.00 0.00 5 N 8.64 4.73 0.00 2.86 3.01 0.00 0.00 6.21 8.12 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 *6 F 8.63 4.05 0.00 2.31 2.33 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 0.00 7 R 7.99 4.07 0.00 1.84 2.01 0.00 3.12 0.00 0.00 3.33 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.73 0.00 8 T 8.98 3.94 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 1.21 0.00 0.00 9 A 7.59 4.02 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 10 R 8.40 4.13 0.00 1.88 1.86 0.00 3.26 0.00 0.00 3.23 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.52 0.00 11 G 8.78 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 0.00 0.00 0.00 12 N 8.45 5.04 0.00 2.73 2.71 0.00 0.00 6.56 6.55 0.00 0.00 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 L 7.79 3.99 0.00 1.93 1.63 0.92 0.81 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 14 S 8.20 4.24 0.00 3.92 3.85 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 15 E 8.09 4.01 0.00 2.01 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 2.31 1.93 0.00 16 V 7.36 3.76 2.27 0.00 0.00 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 0.96 0.00 0.00 17 L 8.58 4.14 0.00 1.83 1.70 0.91 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 18 N 7.70 4.41 0.00 2.86 2.72 0.00 0.00 7.03 7.54 0.00 0.00 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 N 8.15 4.66 0.00 2.86 2.89 0.00 0.00 6.68 7.39 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 20 V 7.99 4.38 2.18 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 1.12 0.00 0.00 1.01 0.00 0.00 21 E 7.95 4.41 0.00 2.00 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 2.33 2.24 0.00 22 A 7.53 4.12 1.32 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 0.00 0.00 0.00 0.00 0.00 23 G 8.70 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 24 E 8.08 4.22 0.00 2.16 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 2.40 2.30 0.00 *25 E 8.82 4.58 0.00 1.78 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 2.22 1.88 0.00 26 V 8.95 4.58 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 0.67 0.00 0.00 0.93 0.00 0.00 27 E 9.06 4.67 0.00 2.07 1.84 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 2.29 2.48 0.00 28 I 8.34 5.10 1.87 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 1.28 0.68 0.91 0.00 0.00 29 T 8.97 4.92 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 *30 R 8.34 4.77 0.00 1.47 1.77 0.00 3.25 0.00 0.00 3.37 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.16 0.00 *31 R 8.72 4.17 0.00 1.82 1.77 0.00 3.33 0.00 0.00 3.23 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.20 0.00 32 G 8.97 4.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 R 7.79 4.67 0.00 1.85 1.79 0.00 3.22 0.00 0.00 3.35 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.60 0.00 34 E 8.70 4.06 0.00 1.95 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 2.32 2.25 0.00 35 P 0.00 4.67 0.00 2.14 2.08 0.00 3.71 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.97 0.00 36 A 8.43 4.90 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 37 V 8.19 4.91 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 0.75 0.00 0.00 0.94 0.00 0.00 *38 I 8.41 4.64 1.87 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 1.28 0.32 0.91 0.00 0.00 39 V 8.29 4.64 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 0.92 0.00 0.00 1.00 0.00 0.00 40 S 8.67 4.13 0.00 3.91 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 41 K 8.96 3.94 0.00 1.83 1.96 0.00 1.69 0.00 0.00 1.85 0.00 0.00 3.05 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.58 1.55 7.81 42 A 8.19 4.23 1.34 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 0.00 0.00 0.00 43 T 7.80 4.18 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 44 F 8.44 4.68 0.00 3.13 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 *45 E 9.33 4.04 0.00 1.89 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 2.24 2.20 0.00 46 A 8.25 4.20 1.32 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 0.00 0.00 0.00 0.00 0.00 *47 Y 7.20 3.81 0.00 2.45 2.31 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 48 K 7.81 4.07 0.00 1.65 1.51 0.00 1.20 0.00 0.00 1.53 0.00 0.00 3.12 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.05 1.26 7.81 49 K 8.32 3.89 0.00 1.73 1.86 0.00 1.82 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 1.37 1.33 7.81 50 A 8.04 4.16 1.32 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 0.00 0.00 0.00 0.00 0.00 51 A 8.08 3.83 1.22 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 0.00 0.00 52 L 7.60 3.29 0.00 1.35 0.69 0.87 0.87 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 53 D 7.93 4.32 0.00 2.87 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 54 A 7.54 3.94 1.25 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 0.00 0.00 0.00 0.00 0.00 0.00 55 E 8.00 3.79 0.00 1.85 1.66 0.00 0.00 0.00 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 2.28 0.00 56 F 8.08 4.16 0.00 2.67 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 0.00 0.00 0.00 57 A 8.06 3.95 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 0.00 0.00 0.00 0.00 0.00 58 S 7.83 4.50 0.00 4.06 4.10 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 0.00 0.00 0.00 59 L 7.29 3.94 0.00 1.94 1.68 0.97 0.96 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 60 F 8.51 4.56 0.00 3.22 2.97 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 61 D 8.17 4.55 0.00 2.93 2.76 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 62 T 7.89 4.05 4.44 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 1.24 0.00 0.00 63 L 7.74 4.83 0.00 1.78 1.64 0.98 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 64 D 8.15 4.40 0.00 3.13 2.68 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 65 S 8.02 4.06 0.00 3.93 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 66 T 7.83 3.85 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 1.20 0.00 0.00 67 N 8.18 4.22 0.00 2.85 2.74 0.00 0.00 7.11 7.99 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 68 K 8.20 4.10 0.00 1.90 1.83 0.00 1.65 0.00 0.00 1.55 0.00 0.00 3.04 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.42 1.40 7.81 69 E 8.37 3.97 0.00 2.02 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 2.29 2.34 0.00 70 L 8.47 4.23 0.00 1.68 1.69 0.90 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 71 V 7.24 3.64 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 0.80 0.00 0.00 0.95 0.00 0.00 72 N 8.35 5.01 0.00 2.64 2.78 0.00 0.00 6.81 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 73 R 7.71 4.20 0.00 1.76 1.75 0.00 3.35 0.00 0.00 3.25 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.66 0.00 * Residues marked with a * may have inaccurate shift predictions.