NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4456 8.2893 120.3261 54.1145 33.5965 175.0193 2 P 4.9178 0.0000 0.0000 62.2392 31.7091 175.9116 3 R 4.4697 9.6858 119.9609 56.5881 30.8126 177.8447 4 L 4.3485 8.1326 111.1545 54.9493 38.4826 173.9944 5 K 4.3822 7.8754 123.5612 56.5111 31.5349 174.7044 6 V 4.2052 8.8240 125.4392 61.9024 33.2845 174.5298 7 K 4.8774 8.7805 128.4926 54.1219 34.9717 174.6307 8 L 4.1173 8.2404 129.6564 55.9256 42.7484 177.3508 9 V 4.8029 8.8585 117.8225 60.5965 33.8669 175.7034 10 K 4.3355 7.8135 121.8968 54.5223 34.6442 175.4345 11 S 4.0361 8.8957 121.1552 58.5321 62.5133 172.0699 12 P 4.3055 0.0000 0.0000 63.1221 31.4458 175.5007 13 I 3.8424 7.1999 119.8013 65.0436 36.7852 175.9340 14 G 4.0521 9.0896 114.0189 45.4787 0.0000 172.7233 15 Y 4.3213 8.0892 117.2820 56.0618 39.4240 173.9437 16 P 4.2195 0.0000 0.0000 62.6572 33.3267 176.8208 17 K 3.8668 8.8111 122.5267 60.0046 32.0991 178.0630 18 D 4.3936 8.1863 118.3642 57.0052 39.1275 178.4151 19 Q 4.0289 8.2389 119.2841 58.6654 28.6036 179.3284 20 K 4.0129 8.0840 118.4077 59.2069 31.9352 179.2924 21 A 4.0162 7.8291 120.7816 54.6593 18.3431 179.2569 22 A 3.9252 8.3897 119.7539 55.6168 18.4238 179.7919 23 L 3.9439 7.7967 117.1058 57.9639 41.6109 179.8304 24 K 3.9974 7.8575 119.2290 59.2303 31.8621 178.8107 25 A 4.1352 8.0991 121.0433 54.9184 18.4480 179.3090 26 L 4.1526 8.2203 117.1620 55.7860 41.7395 177.9792 27 G 3.7960 7.6827 104.9112 45.7845 0.0000 172.9473 28 L 4.6931 8.0349 120.5459 53.0647 41.7437 175.8705 29 R 4.2341 8.5533 124.3721 57.4859 31.5247 177.9547 30 R 4.3214 7.4100 118.7346 55.2424 31.8729 176.5304 31 L 4.1062 8.0452 118.9408 56.0937 42.1696 178.8814 32 Q 3.8736 9.2834 120.9563 56.0854 27.8857 173.3440 33 Q 3.9593 7.5540 118.9713 56.8846 29.7394 176.0432 34 E 4.5810 8.7183 125.8795 56.1516 31.3042 176.2655 35 R 4.4578 9.0584 121.8678 55.5553 34.1177 174.4250 36 V 4.5115 8.5475 120.5290 60.5530 31.5586 175.1621 37 L 4.6561 9.2369 126.6773 52.5560 44.5384 177.8364 38 E 4.4624 8.4612 120.5868 56.7068 29.4660 176.8958 39 D 4.7593 8.3819 119.3382 53.4984 42.4401 176.5939 40 T 4.1096 7.8942 108.6365 60.5914 70.2669 172.6221 41 P 4.2204 0.0000 0.0000 65.6265 30.9343 178.8426 42 A 3.9416 7.9837 119.1633 55.0976 18.3054 179.6374 43 I 3.6915 7.7571 118.3048 64.5443 36.9919 178.6914 44 R 3.9777 8.2056 118.9743 59.6496 29.9367 179.4232 45 G 4.5494 8.9113 106.4757 47.9406 0.0000 175.4524 46 N 4.4179 7.5677 116.6542 55.5752 38.9256 177.3819 47 V 3.7131 7.6631 119.6084 66.7927 31.5366 176.8962 48 E 3.9650 10.2156 117.8036 58.4251 28.9453 178.8787 49 K 4.0663 7.9640 125.2181 58.9515 32.4163 177.4583 50 V 4.1782 7.0952 108.2538 61.1508 33.5770 177.7052 51 A 4.3840 8.5812 125.3514 55.4579 18.4696 179.1567 52 H 4.6021 8.0948 108.8152 56.8115 29.0911 175.5932 53 L 4.5173 9.2011 119.8844 54.1861 43.7990 176.0903 54 V 4.9205 7.1405 115.3936 59.7040 34.8560 175.2841 55 R 4.6070 8.3595 120.0951 54.5576 32.2956 175.4835 56 V 4.9993 8.3108 123.2129 60.7045 34.3553 173.8988 57 E 4.7677 8.3729 123.5664 55.1667 33.2845 173.8322 58 V 4.6578 8.2466 116.4649 60.0843 33.8402 175.3806 59 V 4.3916 8.0081 124.0562 61.9785 35.7721 175.5323 *60 E 4.1603 8.6294 118.7744 56.1789 30.3181 176.6655 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 8.29 4.45 0.00 2.06 2.21 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.53 0.00 2 P 0.00 4.92 0.00 2.33 2.19 0.00 3.87 0.00 0.00 3.73 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 3 R 9.69 4.47 0.00 1.89 1.89 0.00 3.48 0.00 0.00 3.29 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.62 0.00 4 L 8.13 4.35 0.00 1.77 1.80 1.03 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 5 K 7.88 4.38 0.00 1.70 1.77 0.00 1.65 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.52 1.43 7.81 6 V 8.82 4.21 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 0.80 0.00 0.00 0.99 0.00 0.00 7 K 8.78 4.88 0.00 1.82 1.60 0.00 1.81 0.00 0.00 1.56 0.00 0.00 2.75 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.30 1.55 7.81 8 L 8.24 4.12 0.00 1.77 1.53 0.94 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 9 V 8.86 4.80 2.06 0.00 0.00 0.00 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 10 K 7.81 4.34 0.00 1.62 1.54 0.00 1.83 0.00 0.00 1.63 0.00 0.00 3.03 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.29 1.43 7.81 11 S 8.90 4.04 0.00 3.87 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 P 0.00 4.31 0.00 2.26 2.15 0.00 3.75 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 1.95 0.00 13 I 7.20 3.84 1.93 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.44 0.95 0.00 0.00 14 G 9.09 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 15 Y 8.09 4.32 0.00 3.09 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 16 P 0.00 4.22 0.00 2.22 2.09 0.00 3.95 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.20 0.00 17 K 8.81 3.87 0.00 1.87 1.85 0.00 1.65 0.00 0.00 1.88 0.00 0.00 3.15 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.53 1.62 7.81 18 D 8.19 4.39 0.00 2.92 2.95 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 19 Q 8.24 4.03 0.00 2.36 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.93 0.00 0.00 0.00 0.00 0.00 2.53 2.56 0.00 20 K 8.08 4.01 0.00 2.09 1.87 0.00 1.70 0.00 0.00 1.68 0.00 0.00 3.26 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.49 1.52 7.81 21 A 7.83 4.02 1.35 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 0.00 0.00 0.00 22 A 8.39 3.93 1.36 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 0.00 0.00 0.00 0.00 0.00 0.00 23 L 7.80 3.94 0.00 1.90 1.87 0.84 0.77 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 24 K 7.86 4.00 0.00 1.77 1.89 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.45 7.81 25 A 8.10 4.14 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 26 L 8.22 4.15 0.00 1.72 1.73 0.92 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 27 G 7.68 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 0.00 0.00 0.00 28 L 8.03 4.69 0.00 1.58 1.60 0.89 0.78 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 29 R 8.55 4.23 0.00 1.73 1.84 0.00 3.15 0.00 0.00 3.22 7.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.57 0.00 30 R 7.41 4.32 0.00 1.79 1.86 0.00 3.20 0.00 0.00 3.22 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.64 0.00 31 L 8.05 4.11 0.00 1.70 1.57 0.92 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 9.28 3.87 0.00 2.18 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.83 0.00 0.00 0.00 0.00 0.00 2.26 2.42 0.00 33 Q 7.55 3.96 0.00 2.18 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.88 0.00 0.00 0.00 0.00 0.00 2.35 2.36 0.00 34 E 8.72 4.58 0.00 1.88 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 2.32 2.37 0.00 35 R 9.06 4.46 0.00 1.78 1.70 0.00 3.19 0.00 0.00 3.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.60 0.00 36 V 8.55 4.51 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 0.75 0.00 0.00 0.93 0.00 0.00 37 L 9.24 4.66 0.00 1.52 1.55 0.96 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 38 E 8.46 4.46 0.00 1.90 1.91 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 2.29 2.37 0.00 39 D 8.38 4.76 0.00 2.58 2.53 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 40 T 7.89 4.11 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 41 P 0.00 4.22 0.00 2.18 2.13 0.00 3.60 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 2.11 2.14 0.00 42 A 7.98 3.94 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 43 I 7.76 3.69 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 1.52 1.13 0.96 0.00 0.00 44 R 8.21 3.98 0.00 2.09 2.08 0.00 3.16 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.79 0.00 45 G 8.91 4.55 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 N 7.57 4.42 0.00 2.75 2.87 0.00 0.00 7.05 7.56 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 47 V 7.66 3.71 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 1.02 0.00 0.00 0.94 0.00 0.00 48 E 10.22 3.96 0.00 2.28 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.59 0.00 49 K 7.96 4.07 0.00 1.89 2.02 0.00 1.75 0.00 0.00 1.72 0.00 0.00 3.11 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.49 1.57 7.81 50 V 7.10 4.18 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 0.67 0.00 0.00 1.01 0.00 0.00 51 A 8.58 4.38 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 52 H 8.09 4.60 0.00 3.29 3.46 0.00 5.67 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 L 9.20 4.52 0.00 1.53 1.58 0.52 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 54 V 7.14 4.92 2.01 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 0.66 0.00 0.00 0.95 0.00 0.00 55 R 8.36 4.61 0.00 1.71 1.84 0.00 3.07 0.00 0.00 3.08 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.51 0.00 56 V 8.31 5.00 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 1.11 0.00 0.00 0.91 0.00 0.00 57 E 8.37 4.77 0.00 2.03 1.70 0.00 0.00 0.00 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 2.34 0.00 58 V 8.25 4.66 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 0.72 0.00 0.00 0.93 0.00 0.00 59 V 8.01 4.39 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 1.01 0.00 0.00 0.98 0.00 0.00 *60 E 8.63 4.16 0.00 1.77 1.75 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 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.