NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3605 8.2893 120.3261 54.2050 33.2705 174.4208 2 P 4.0841 0.0000 0.0000 62.5295 30.3864 173.9773 3 R 4.1070 8.7782 125.9498 55.4280 33.1828 176.1757 4 L 5.0349 9.0481 120.2082 52.8151 45.6885 175.7157 5 K 4.8493 8.8079 123.5285 54.8251 34.6540 174.6747 6 V 4.6354 8.5525 128.0294 60.8621 34.4106 174.0845 7 K 4.8957 8.4297 128.1916 54.2841 34.6754 174.5704 8 L 4.2031 8.6622 130.4662 55.4496 42.2688 177.0903 9 V 4.5292 8.7439 119.4732 60.0165 33.4773 176.1656 10 K 4.5317 7.7279 120.7085 53.8479 35.0059 175.3309 11 S 4.2136 8.6132 120.5640 57.6630 62.8265 172.3689 12 P 4.2238 0.0000 0.0000 64.1421 31.5383 175.5812 13 I 3.8913 7.1820 119.3598 65.4476 36.5709 175.1722 14 G 4.0298 8.9294 114.6066 45.8686 0.0000 172.8780 15 Y 4.3373 8.0642 117.0670 55.8664 39.3699 173.5657 16 P 4.3571 0.0000 0.0000 63.0555 32.2458 177.6617 17 K 3.9285 8.9850 121.7711 59.9103 31.9109 179.1304 18 D 4.3927 8.1534 118.6369 56.5641 39.1359 178.7694 19 Q 3.9536 8.1751 119.2945 58.8590 28.5509 178.4708 20 K 3.8960 8.2507 118.6923 59.3521 31.9219 179.1345 21 A 3.9802 8.1536 120.8515 55.1356 18.4253 179.1238 22 A 3.9342 8.0302 119.3584 55.6448 18.2654 179.6732 23 L 3.8904 7.9845 117.0373 58.0725 41.5082 179.8574 24 K 3.9508 7.4604 116.6066 59.0845 32.1449 178.5227 25 A 4.1243 8.0880 120.8992 55.1927 18.4603 179.1967 26 L 4.1327 7.9675 116.5420 58.6074 41.7831 178.3027 27 G 3.9909 7.7849 104.8969 45.3773 0.0000 174.4886 28 L 4.4539 7.6722 120.5379 53.9882 40.0833 177.1849 29 R 4.0297 8.7783 122.6509 58.5537 30.5841 178.8359 30 R 4.3079 7.6475 115.6433 55.3175 31.8899 175.3309 31 L 4.5200 8.0449 119.5678 54.9259 43.8495 177.4864 32 Q 3.8520 9.8315 121.6401 56.2841 28.3569 173.5246 33 Q 4.1365 7.7857 120.6490 56.1477 30.1644 174.5372 34 E 5.1940 8.7479 125.4112 54.5880 32.1628 175.2768 35 R 4.5548 8.8596 124.1778 54.5738 33.5515 174.1875 36 V 4.6094 8.5438 120.0356 60.9717 32.6121 175.4814 37 L 4.6550 8.8361 126.3918 52.3429 44.8355 176.2166 38 E 4.5067 8.4922 125.2837 56.2749 31.3832 177.7883 39 D 4.6378 8.5237 118.5967 53.7502 43.3318 175.9995 40 T 4.0997 7.8268 108.9429 61.0825 70.5744 172.9144 41 P 4.1976 0.0000 0.0000 65.5843 30.8625 178.8755 42 A 3.9618 7.9003 119.0708 55.2220 18.4918 179.5124 43 I 3.6618 7.4051 118.1187 64.7794 37.2594 179.0323 44 R 4.0934 8.3186 118.8742 59.0216 29.5203 178.9073 45 G 3.6625 7.9282 105.3033 48.0705 0.0000 175.1114 46 N 4.4650 8.0048 118.4943 55.7385 37.6540 177.5854 47 V 3.6633 7.5703 119.0314 66.4512 30.8748 177.9040 48 E 4.1302 8.1780 118.0888 59.1079 29.0214 179.2641 49 K 4.0699 8.3179 119.3389 59.0979 32.5340 178.4053 50 V 3.9274 7.0019 107.8766 61.0846 31.4189 177.5373 51 A 3.9307 7.1623 124.1657 55.6231 18.1576 179.0118 52 H 4.7185 7.6553 108.0942 55.8877 28.9658 175.3217 53 L 4.6972 8.3755 119.1527 54.5417 43.8226 176.2386 54 V 5.3923 7.5264 110.2994 58.4743 36.3696 174.7484 55 R 4.6702 8.4519 120.3457 54.4302 33.0901 174.9274 56 V 4.9041 8.4425 122.9128 61.0449 34.3965 174.1227 57 E 4.7465 8.7763 127.0745 54.3157 33.2715 174.3610 58 V 4.3709 8.3663 125.7717 62.4859 32.6148 174.9491 59 V 4.3678 8.8082 129.3531 62.2437 35.5279 175.1644 *60 E 4.1603 8.5908 116.9502 56.1032 30.3181 172.6876 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 4.36 0.00 2.02 2.18 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.53 0.00 2 P 0.00 4.08 0.00 2.25 2.13 0.00 3.80 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.04 0.00 3 R 8.78 4.11 0.00 1.89 2.05 0.00 3.06 0.00 0.00 3.33 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.72 0.00 4 L 9.05 5.03 0.00 1.67 1.50 0.99 0.90 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 5 K 8.81 4.85 0.00 1.80 1.75 0.00 1.83 0.00 0.00 1.57 0.00 0.00 2.80 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.30 1.33 7.81 6 V 8.55 4.64 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 0.92 0.00 0.00 0.96 0.00 0.00 7 K 8.43 4.90 0.00 1.86 1.59 0.00 1.96 0.00 0.00 1.56 0.00 0.00 2.78 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.29 1.44 7.81 8 L 8.66 4.20 0.00 1.73 1.53 0.97 0.79 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 8.74 4.53 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 0.89 0.00 0.00 0.95 0.00 0.00 10 K 7.73 4.53 0.00 1.62 1.51 0.00 1.82 0.00 0.00 1.66 0.00 0.00 3.23 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.27 1.40 7.81 11 S 8.61 4.21 0.00 3.89 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 12 P 0.00 4.22 0.00 2.27 2.22 0.00 3.75 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.97 0.00 13 I 7.18 3.89 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 8.93 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 15 Y 8.06 4.34 0.00 3.11 2.96 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 0.00 0.00 0.00 16 P 0.00 4.36 0.00 2.29 2.04 0.00 3.96 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 2.17 2.14 0.00 17 K 8.99 3.93 0.00 1.85 1.89 0.00 1.59 0.00 0.00 1.89 0.00 0.00 3.12 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.55 1.59 7.81 18 D 8.15 4.39 0.00 2.88 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 8.18 3.95 0.00 2.34 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.77 0.00 0.00 0.00 0.00 0.00 2.44 2.56 0.00 20 K 8.25 3.90 0.00 1.99 1.89 0.00 1.69 0.00 0.00 1.85 0.00 0.00 3.24 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.58 1.75 7.81 21 A 8.15 3.98 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.03 3.93 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 23 L 7.98 3.89 0.00 1.91 1.89 0.86 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 24 K 7.46 3.95 0.00 1.79 2.01 0.00 1.81 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.45 7.81 25 A 8.09 4.12 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 7.97 4.13 0.00 1.73 1.73 0.89 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 27 G 7.78 3.99 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 0.00 28 L 7.67 4.45 0.00 1.62 1.64 0.88 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.78 4.03 0.00 1.78 1.93 0.00 3.15 0.00 0.00 3.22 7.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.59 0.00 30 R 7.65 4.31 0.00 1.79 1.88 0.00 3.18 0.00 0.00 3.15 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.60 0.00 31 L 8.04 4.52 0.00 1.65 1.50 0.91 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 9.83 3.85 0.00 2.30 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.91 6.77 0.00 0.00 0.00 0.00 0.00 2.25 2.42 0.00 33 Q 7.79 4.14 0.00 2.15 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.77 0.00 0.00 0.00 0.00 0.00 2.34 2.34 0.00 34 E 8.75 5.19 0.00 1.85 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 2.39 0.00 35 R 8.86 4.55 0.00 1.82 1.70 0.00 3.22 0.00 0.00 3.20 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.57 0.00 36 V 8.54 4.61 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 0.74 0.00 0.00 0.92 0.00 0.00 37 L 8.84 4.66 0.00 1.52 1.58 0.91 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 38 E 8.49 4.51 0.00 1.95 1.72 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 2.29 2.36 0.00 39 D 8.52 4.64 0.00 2.71 2.55 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 40 T 7.83 4.10 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 4.20 0.00 2.17 2.15 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 2.16 0.00 42 A 7.90 3.96 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 7.41 3.66 2.01 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 1.52 1.17 0.90 0.00 0.00 44 R 8.32 4.09 0.00 1.99 1.98 0.00 3.13 0.00 0.00 3.17 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.92 0.00 45 G 7.93 3.66 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 0.00 0.00 0.00 0.00 0.00 0.00 46 N 8.00 4.47 0.00 2.82 2.86 0.00 0.00 6.76 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 47 V 7.57 3.66 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 1.01 0.00 0.00 0.94 0.00 0.00 48 E 8.18 4.13 0.00 2.24 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 2.78 2.46 0.00 49 K 8.32 4.07 0.00 1.70 1.91 0.00 1.80 0.00 0.00 1.93 0.00 0.00 3.03 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.49 1.50 7.81 50 V 7.00 3.93 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 0.71 0.00 0.00 0.92 0.00 0.00 51 A 7.16 3.93 1.37 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 0.00 0.00 0.00 52 H 7.66 4.72 0.00 3.28 3.46 0.00 5.67 0.00 0.00 0.00 0.00 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 L 8.38 4.70 0.00 1.42 1.47 0.56 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 54 V 7.53 5.39 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 1.01 0.00 0.00 0.95 0.00 0.00 55 R 8.45 4.67 0.00 1.71 1.78 0.00 3.06 0.00 0.00 3.26 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.56 0.00 56 V 8.44 4.90 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 0.83 0.00 0.00 0.91 0.00 0.00 57 E 8.78 4.75 0.00 2.05 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 2.18 2.21 0.00 58 V 8.37 4.37 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 0.84 0.00 0.00 0.93 0.00 0.00 59 V 8.81 4.37 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 1.01 0.00 0.00 *60 E 8.59 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.