NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 D 4.6132 8.3649 120.5304 54.1858 42.2393 175.7381 4 Q 3.9761 7.7660 118.0487 54.7485 29.8823 175.3295 5 Q 4.0617 8.8976 121.9408 56.7898 30.4745 175.0971 6 T 4.4240 8.0169 120.1672 60.9509 68.8453 171.9442 *8 V 4.0572 8.2368 118.6718 62.9647 32.5464 175.1546 9 Y 4.9902 8.8582 125.2495 56.2908 40.4517 175.1243 10 I 4.4695 8.7121 124.6553 59.5079 40.2598 174.6369 11 V 4.2167 8.1842 128.4037 61.4416 32.5729 174.8315 12 S 4.7287 8.2315 120.4441 56.8885 65.2315 174.0538 13 A 4.1500 8.1844 130.4492 55.1527 18.4328 178.2624 14 K 4.5306 8.0484 114.9052 56.7426 32.6882 179.4592 15 R 3.9123 8.0931 119.2893 59.2126 29.2193 177.6652 16 K 3.8490 8.0197 119.7834 59.3563 32.2251 178.4554 17 I 3.6794 7.7471 119.4086 64.5685 36.8516 178.2337 18 I 3.6622 7.4973 118.7979 64.3917 37.0228 178.0047 19 A 4.1277 8.4102 120.6320 55.2119 18.3969 179.1992 20 D 4.4795 8.1377 117.3290 57.3262 41.1646 180.6736 21 R 4.2636 7.8857 119.8166 55.8188 29.8304 178.6903 *23 L 4.3802 7.9488 121.8817 55.3489 44.1283 178.5807 24 Q 3.9950 8.4417 116.5964 58.6958 28.7212 176.9916 25 E 4.4519 8.0458 114.2897 56.6145 30.6459 176.6334 26 L 4.6394 7.4845 116.1928 53.3402 43.3596 176.2887 27 D 4.7742 8.0819 115.8564 53.8942 38.5423 173.3085 28 L 4.2436 7.3782 117.7529 54.1019 42.3631 176.8204 29 G 3.9683 8.4827 112.2164 44.5159 0.0000 173.4556 30 V 4.6067 8.1229 117.1072 59.9167 36.1974 176.3211 31 T 4.4487 7.9370 118.1929 63.5046 68.6114 174.4836 *33 L 4.1696 8.1772 129.8781 56.0075 43.7793 174.9779 34 Q 5.0122 8.5333 124.2991 54.2291 30.8443 175.0283 35 A 4.3012 8.7479 128.5807 51.4281 19.9806 177.5061 36 V 3.8266 8.2351 119.8691 61.5077 30.9599 176.3427 37 G 3.9066 8.3099 116.5055 44.1252 0.0000 172.0464 38 A 3.9340 8.5639 121.6689 54.5017 18.6593 177.5567 39 Y 4.9071 7.5578 111.4643 55.8802 41.2947 176.6782 40 K 4.2628 8.6729 120.7473 59.2454 33.3160 178.1998 41 N 4.4348 8.2497 116.1109 55.4953 38.9687 175.1682 42 N 4.7132 7.3696 118.2878 51.6985 37.3394 174.0011 43 E 4.1936 7.7950 118.3772 56.3033 31.1381 177.1684 44 T 4.7027 8.2077 114.8617 60.6645 71.0801 171.9058 45 E 5.1141 8.8716 127.1416 54.6142 32.0957 175.3587 46 V 4.4512 8.8905 123.0960 61.3059 34.6377 175.5061 47 I 4.2654 7.9913 127.1495 60.3196 39.7744 174.0240 *49 C 4.3258 8.3416 121.7106 59.6178 32.0567 173.4370 50 V 4.3552 7.9279 119.3513 59.8082 32.2510 176.2304 *52 R 4.1484 8.0836 121.1114 55.7911 32.3674 177.1031 53 K 4.0193 8.4271 119.2875 59.4996 31.8840 179.5083 54 A 3.9900 8.0088 121.2448 55.5840 18.2853 179.7403 55 T 3.8025 7.5812 113.0805 66.7225 68.3912 176.4833 56 L 3.9306 7.6479 122.2121 58.0934 42.1179 179.3408 57 V 3.5882 7.6131 118.4954 65.7804 31.5506 178.1904 58 K 3.9802 7.9690 117.8554 59.3634 31.9595 179.3578 59 V 3.5525 7.9803 118.5867 65.9896 31.6307 177.7795 60 R 3.9091 8.1826 118.6728 59.9158 29.6059 178.1668 61 N 4.4487 7.9202 114.4275 55.8278 38.6484 176.8651 62 L 4.1347 7.7361 121.6156 57.6026 42.0698 178.9660 63 L 3.9649 7.8758 119.2378 57.8256 41.4123 179.2162 64 K 3.8814 7.6425 116.6049 59.5713 32.1116 177.7001 65 E 4.1937 7.7472 117.5480 57.4385 30.1317 176.6953 66 V 4.1244 8.1946 115.7453 64.3266 33.6547 175.2230 67 D 4.5043 7.6762 122.4052 52.1355 41.9565 173.3756 68 P 4.3687 0.0000 0.0000 65.0008 31.5312 177.5384 69 D 4.6155 8.6641 116.5831 54.9044 41.4425 176.6869 70 A 4.4940 7.4583 120.7014 52.9324 19.0737 177.5383 71 F 4.4871 8.1262 114.2537 56.1993 42.3766 173.1580 *73 I 4.2515 8.3723 118.2998 61.7090 38.7846 175.3617 74 V 4.3192 8.4801 127.7879 60.8585 31.1224 175.4228 75 S 4.3809 8.8002 120.8797 58.8516 62.0590 174.0441 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 3 D 8.36 4.61 0.00 2.66 2.73 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 0.00 0.00 0.00 0.00 4 Q 7.77 3.98 0.00 2.12 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.33 6.89 0.00 0.00 0.00 0.00 0.00 2.36 2.44 0.00 5 Q 8.90 4.06 0.00 2.03 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.70 0.00 0.00 0.00 0.00 0.00 2.35 2.35 0.00 6 T 8.02 4.42 4.23 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 1.20 0.00 0.00 *8 V 8.24 4.06 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 0.79 0.00 0.00 0.88 0.00 0.00 9 Y 8.86 4.99 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 10 I 8.71 4.47 1.82 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 1.08 1.08 0.84 0.00 0.00 11 V 8.18 4.22 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 0.48 0.00 0.00 12 S 8.23 4.73 0.00 3.77 3.61 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.18 4.15 1.27 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 0.00 0.00 0.00 0.00 0.00 0.00 14 K 8.05 4.53 0.00 1.81 1.81 0.00 1.70 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.43 1.52 7.81 15 R 8.09 3.91 0.00 1.97 2.41 0.00 3.13 0.00 0.00 3.26 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.62 0.00 16 K 8.02 3.85 0.00 1.84 1.84 0.00 1.73 0.00 0.00 1.81 0.00 0.00 2.94 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.50 1.53 7.81 17 I 7.75 3.68 2.02 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 1.64 0.37 0.91 0.00 0.00 18 I 7.50 3.66 1.99 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 1.45 0.61 0.89 0.00 0.00 19 A 8.41 4.13 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 20 D 8.14 4.48 0.00 2.85 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 21 R 7.89 4.26 0.00 1.87 1.94 0.00 3.15 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 *23 L 7.95 4.38 0.00 1.74 1.85 0.91 0.66 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 24 Q 8.44 4.00 0.00 2.15 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.55 0.00 0.00 0.00 0.00 0.00 2.39 2.32 0.00 25 E 8.05 4.45 0.00 2.09 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 0.00 2.27 2.25 0.00 26 L 7.48 4.64 0.00 1.64 1.61 0.91 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 27 D 8.08 4.77 0.00 2.79 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 28 L 7.38 4.24 0.00 1.75 1.57 0.90 0.79 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 29 G 8.48 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 30 V 8.12 4.61 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 0.76 0.00 0.00 0.92 0.00 0.00 31 T 7.94 4.45 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 *33 L 8.18 4.17 0.00 1.86 1.78 0.95 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 34 Q 8.53 5.01 0.00 2.08 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.90 6.81 0.00 0.00 0.00 0.00 0.00 2.24 2.48 0.00 35 A 8.75 4.30 1.20 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 0.00 0.00 0.00 0.00 0.00 0.00 36 V 8.24 3.83 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 0.80 0.00 0.00 0.92 0.00 0.00 37 G 8.31 3.91 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 0.00 0.00 0.00 38 A 8.56 3.93 0.99 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 0.00 0.00 39 Y 7.56 4.91 0.00 3.05 2.94 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 40 K 8.67 4.26 0.00 1.89 1.97 0.00 1.60 0.00 0.00 1.73 0.00 0.00 2.96 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.45 1.49 7.81 41 N 8.25 4.43 0.00 2.70 2.92 0.00 0.00 6.81 8.00 0.00 0.00 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 N 7.37 4.71 0.00 2.92 2.84 0.00 0.00 7.19 7.53 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 43 E 7.80 4.19 0.00 2.12 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 2.43 2.31 0.00 44 T 8.21 4.70 4.25 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 1.22 0.00 0.00 45 E 8.87 5.11 0.00 1.86 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 2.27 0.00 46 V 8.89 4.45 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 0.93 0.00 0.00 0.90 0.00 0.00 47 I 7.99 4.27 1.84 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.52 0.88 0.00 0.00 *49 C 8.34 4.33 0.00 2.89 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 50 V 7.93 4.36 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 0.85 0.00 0.00 0.89 0.00 0.00 *52 R 8.08 4.15 0.00 1.87 1.88 0.00 3.12 0.00 0.00 3.33 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.72 0.00 53 K 8.43 4.02 0.00 1.94 1.86 0.00 1.67 0.00 0.00 1.82 0.00 0.00 3.00 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.53 1.51 7.81 54 A 8.01 3.99 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 55 T 7.58 3.80 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 1.20 0.00 0.00 56 L 7.65 3.93 0.00 1.69 1.92 0.92 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 57 V 7.61 3.59 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 0.98 0.00 0.00 0.93 0.00 0.00 58 K 7.97 3.98 0.00 1.96 1.84 0.00 1.72 0.00 0.00 1.74 0.00 0.00 2.88 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.53 1.65 7.81 59 V 7.98 3.55 2.21 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 0.98 0.00 0.00 0.94 0.00 0.00 60 R 8.18 3.91 0.00 2.09 2.05 0.00 3.16 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.72 0.00 61 N 7.92 4.45 0.00 2.93 2.87 0.00 0.00 7.03 7.34 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 62 L 7.74 4.13 0.00 1.77 1.78 0.92 0.61 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 63 L 7.88 3.96 0.00 1.97 1.72 0.94 0.77 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 64 K 7.64 3.88 0.00 1.95 1.91 0.00 1.70 0.00 0.00 1.64 0.00 0.00 2.98 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.50 1.64 7.81 65 E 7.75 4.19 0.00 2.00 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 0.00 2.32 2.24 0.00 66 V 8.19 4.12 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 0.83 0.00 0.00 0.99 0.00 0.00 67 D 7.68 4.50 0.00 2.74 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.37 0.00 2.10 2.12 0.00 3.74 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.12 0.00 69 D 8.66 4.62 0.00 2.79 2.79 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.46 4.49 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 71 F 8.13 4.49 0.00 3.12 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 *73 I 8.37 4.25 2.10 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.86 1.03 0.00 0.00 74 V 8.48 4.32 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 0.79 0.00 0.00 0.96 0.00 0.00 75 S 8.80 4.38 0.00 3.93 3.81 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 * Residues marked with a * may have inaccurate shift predictions.