NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4890 8.3044 120.6158 55.1161 33.4007 174.8083 2 Q 4.0104 8.2531 128.4219 55.5990 30.5077 173.5102 3 S 5.0316 8.4307 119.4677 56.6428 65.5279 172.2617 4 I 4.8527 8.2838 119.7797 58.8722 41.5633 174.7591 5 N 5.2970 8.4392 119.5903 50.9567 39.0538 175.9812 6 F 4.0865 8.6575 120.3798 61.5711 38.9618 177.1642 7 R 4.3169 9.3481 117.3933 58.6711 29.9658 178.6302 8 T 4.1557 8.1044 114.8675 65.4419 68.5816 176.8461 9 A 3.8671 7.8749 123.1191 55.0173 18.2231 179.1602 10 R 3.7553 7.8693 116.3076 59.6733 30.0932 178.4622 11 G 3.8070 7.4308 102.6104 47.4896 0.0000 175.2271 12 N 4.9328 7.9618 118.3360 52.2195 39.5849 176.7195 13 L 3.8609 7.4513 125.2951 58.5274 41.8708 178.4623 14 S 4.1163 8.2124 114.6480 62.3292 61.9248 176.5155 15 E 4.1407 8.1135 119.3598 60.0425 29.4374 180.5295 16 V 4.2158 7.3797 116.7996 66.0985 31.8777 177.8919 17 L 4.0838 8.2609 121.3576 58.1694 41.2160 179.7139 18 N 4.4279 7.7788 118.6621 57.3295 37.7229 180.0960 19 N 4.7033 7.5632 118.0318 56.4425 38.2799 177.6391 20 V 4.3220 7.9698 120.4400 64.4792 31.4389 176.6611 21 E 4.2973 8.0872 116.7813 56.9233 29.7032 176.6516 22 A 4.6716 8.4984 118.4217 52.0962 20.4848 175.8709 23 G 3.3526 7.1595 107.6620 45.5734 0.0000 174.8722 24 E 4.3430 8.0225 117.5433 55.2180 30.5990 180.4378 25 E 5.1118 8.6184 119.6069 54.8175 32.8922 175.0422 26 V 4.5453 8.4002 125.6884 61.2583 33.4256 174.4707 27 E 4.3727 8.9133 130.7222 54.9772 29.7148 174.1649 28 I 4.4364 8.9503 127.5021 61.2513 37.5843 175.6037 29 T 4.7263 8.9002 118.6157 61.1343 70.9112 173.8889 30 R 4.7408 8.2656 122.4042 55.1756 35.2077 175.6283 *31 R 3.9885 8.5348 119.1755 56.9806 29.7342 178.1416 32 G 4.0661 8.7822 110.4180 45.0150 0.0000 173.3530 33 R 4.6139 7.3430 117.6325 54.2808 32.1661 175.8600 34 E 4.3098 8.4108 120.1964 54.9440 30.4467 174.9850 35 P 4.5937 0.0000 0.0000 63.1508 32.0633 175.1762 36 A 4.8529 8.7499 126.0509 50.2597 21.0104 176.1379 37 V 4.8927 8.3845 120.9643 59.8875 35.0971 175.2548 38 I 4.6193 8.3840 121.3850 59.6545 40.2281 174.9418 39 V 4.8779 8.2514 126.3631 59.2834 34.6192 175.7077 40 S 4.3589 8.5619 116.6288 57.9617 63.9869 175.2468 41 K 4.0575 8.6435 120.9745 59.4861 32.0374 178.4351 42 A 3.9976 8.1059 123.0652 56.3398 17.9861 180.3357 43 T 3.6588 7.7384 112.3159 65.3592 68.1206 178.6066 44 F 4.6065 8.1323 123.6516 62.1671 39.6395 177.1779 45 E 4.0324 8.1509 115.4334 58.3213 29.5879 179.2613 46 A 4.4880 7.2337 121.1562 55.4212 19.5598 179.3301 47 Y 4.4204 7.0994 112.5837 60.0753 38.2403 177.9885 48 K 4.0321 7.7036 123.4318 59.6298 32.1987 179.2174 49 K 3.7727 7.6376 120.3709 57.8052 31.6122 180.1007 50 A 4.5453 7.7112 119.3159 52.0797 18.2004 177.8088 51 A 4.4587 7.8201 123.4143 54.4404 19.9618 178.7619 52 L 4.4688 7.8462 114.0680 54.7454 42.5413 176.5168 53 D 4.2756 8.2194 114.5603 54.5380 38.0141 173.8428 54 A 3.9598 7.4495 122.5344 53.8394 19.3440 177.6758 *55 E 4.7582 8.3745 117.6083 56.4253 33.5884 174.4698 *56 F 4.8329 8.3888 110.9918 57.1132 45.1465 175.2598 57 A 3.6397 7.6202 120.9884 51.7203 16.4644 180.5591 58 S 3.3653 9.0550 113.1178 63.0047 60.9547 171.9261 59 L 4.5571 8.3422 123.9579 54.3771 41.0112 175.4765 *60 F 4.1803 8.5331 118.9748 61.6910 37.3162 177.0997 61 D 4.4842 8.0141 118.8432 56.1032 40.0904 179.5280 62 T 4.0749 8.1844 117.7943 66.6730 68.8677 175.8978 63 L 4.5522 7.7982 117.7868 55.3793 42.8007 177.3040 64 D 4.7566 7.7927 116.8311 55.1256 43.0384 175.5461 65 S 4.6003 8.1654 115.5556 59.3521 70.0800 178.3909 *66 T 3.8234 8.1848 112.2337 60.9938 64.9484 173.3873 67 N 4.5405 7.9808 123.5694 53.7249 38.5237 175.4575 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 8.30 4.49 0.00 2.06 2.09 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.73 2.56 0.00 2 Q 8.25 4.01 0.00 2.18 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.62 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 3 S 8.43 5.03 0.00 3.95 3.69 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 4 I 8.28 4.85 1.87 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 1.28 0.70 0.91 0.00 0.00 5 N 8.44 5.30 0.00 3.04 3.04 0.00 0.00 6.37 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 8.66 4.09 0.00 3.16 3.03 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 7 R 9.35 4.32 0.00 2.07 2.08 0.00 3.39 0.00 0.00 3.73 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 2.31 0.00 8 T 8.10 4.16 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 9 A 7.87 3.87 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 10 R 7.87 3.76 0.00 1.35 1.80 0.00 3.23 0.00 0.00 3.21 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.51 0.00 11 G 7.43 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 0.00 0.00 0.00 12 N 7.96 4.93 0.00 2.88 2.78 0.00 0.00 6.73 6.33 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 13 L 7.45 3.86 0.00 1.91 1.63 0.87 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 14 S 8.21 4.12 0.00 3.90 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 15 E 8.11 4.14 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 7.38 4.22 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.97 0.00 0.00 17 L 8.26 4.08 0.00 1.71 1.68 0.89 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 18 N 7.78 4.43 0.00 2.78 2.74 0.00 0.00 7.09 9.09 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 19 N 7.56 4.70 0.00 3.01 2.88 0.00 0.00 6.55 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 20 V 7.97 4.32 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 1.48 0.00 0.00 1.02 0.00 0.00 21 E 8.09 4.30 0.00 2.08 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 0.00 2.31 2.31 0.00 22 A 8.50 4.67 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 G 7.16 3.35 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 0.00 24 E 8.02 4.34 0.00 1.91 1.83 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 2.29 1.89 0.00 25 E 8.62 5.11 0.00 1.91 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 2.36 2.32 0.00 26 V 8.40 4.55 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 0.92 0.00 0.00 0.93 0.00 0.00 27 E 8.91 4.37 0.00 2.12 1.85 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 2.28 2.30 0.00 28 I 8.95 4.44 1.90 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.73 0.98 0.00 0.00 29 T 8.90 4.73 4.26 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 0.00 0.00 0.00 1.27 0.00 0.00 30 R 8.27 4.74 0.00 1.64 1.74 0.00 3.11 0.00 0.00 3.46 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.70 0.00 *31 R 8.53 3.99 0.00 1.74 1.82 0.00 3.37 0.00 0.00 3.34 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.19 0.00 32 G 8.78 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 0.00 0.00 0.00 33 R 7.34 4.61 0.00 1.80 1.83 0.00 3.28 0.00 0.00 3.16 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.60 0.00 34 E 8.41 4.31 0.00 1.96 1.88 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 2.30 2.24 0.00 35 P 0.00 4.59 0.00 2.09 2.08 0.00 3.75 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 2.00 1.99 0.00 36 A 8.75 4.85 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.38 4.89 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 0.81 0.00 0.00 0.99 0.00 0.00 38 I 8.38 4.62 1.85 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 1.24 0.98 0.87 0.00 0.00 39 V 8.25 4.88 2.20 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 0.96 0.00 0.00 1.08 0.00 0.00 40 S 8.56 4.36 0.00 4.03 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 0.00 41 K 8.64 4.06 0.00 1.86 1.87 0.00 1.75 0.00 0.00 1.85 0.00 0.00 3.01 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.60 1.58 7.81 42 A 8.11 4.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.74 3.66 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 8.13 4.61 0.00 3.22 3.20 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 45 E 8.15 4.03 0.00 2.03 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 2.22 2.19 0.00 46 A 7.23 4.49 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 47 Y 7.10 4.42 0.00 2.91 2.85 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 48 K 7.70 4.03 0.00 1.48 1.67 0.00 1.57 0.00 0.00 1.26 0.00 0.00 2.64 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.30 1.29 7.81 49 K 7.64 3.77 0.00 1.75 1.82 0.00 1.85 0.00 0.00 1.65 0.00 0.00 2.82 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.38 1.28 7.81 50 A 7.71 4.55 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 51 A 7.82 4.46 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.85 4.47 0.00 1.63 1.67 0.91 1.05 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 53 D 8.22 4.28 0.00 2.76 2.67 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 0.00 0.00 0.00 0.00 54 A 7.45 3.96 1.24 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 0.00 0.00 0.00 *55 E 8.37 4.76 0.00 1.95 1.69 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 2.13 1.85 0.00 *56 F 8.39 4.83 0.00 2.24 2.14 0.00 0.00 0.00 0.00 0.00 0.00 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 7.62 3.64 1.09 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 0.00 0.00 0.00 0.00 0.00 0.00 58 S 9.06 3.37 0.00 3.94 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 59 L 8.34 4.56 0.00 1.66 1.53 0.92 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 *60 F 8.53 4.18 0.00 2.63 2.46 0.00 0.00 0.00 0.00 0.00 0.00 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 8.01 4.48 0.00 2.72 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 62 T 8.18 4.07 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 63 L 7.80 4.55 0.00 1.64 1.54 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 64 D 7.79 4.76 0.00 2.71 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 8.17 4.60 0.00 3.61 3.67 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 0.00 0.00 0.00 0.00 *66 T 8.18 3.82 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 67 N 7.98 4.54 0.00 2.68 2.78 0.00 0.00 7.08 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 * Residues marked with a * may have inaccurate shift predictions.