NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 16 A 4.1965 8.2649 123.5819 53.1243 20.1124 175.4408 17 T 2.9516 8.1903 116.1777 63.8287 64.5621 169.6882 18 D 4.8191 7.5397 122.6202 52.7640 42.9729 175.1084 19 R 4.6164 8.3316 120.3951 54.8103 31.1779 175.5920 20 L 4.9675 9.2203 125.7530 52.9643 45.2432 175.1264 21 K 5.0741 8.5160 123.8148 55.3676 35.6350 174.8451 22 L 4.7783 8.7110 125.7553 53.4168 44.5871 174.9283 23 I 4.7408 8.2848 125.3318 59.5755 40.6515 174.9099 24 L 4.5802 9.2231 130.1098 53.1579 42.7332 174.5287 25 A 4.5493 8.3253 127.0111 51.5030 19.3414 175.9354 26 K 4.4943 9.0414 121.9982 55.4820 36.3713 173.8338 27 E 4.6286 8.4879 122.6412 54.5281 31.0728 176.7336 28 R 3.8567 8.7690 125.8966 59.6903 29.8887 177.4027 29 T 3.5701 8.6452 113.3846 65.4243 68.7649 173.3336 30 L 3.5810 7.5014 125.2565 54.5888 41.9711 176.1535 31 N 4.1905 8.1462 127.6778 51.6152 39.9763 174.2154 32 L 3.4240 7.7363 119.0319 55.1312 39.5943 174.6643 33 P 4.6326 0.0000 0.0000 61.4470 29.8213 176.4814 34 Y 4.7974 6.4484 110.3527 57.7008 38.9260 175.8506 35 M 4.0896 7.6618 117.2598 57.3630 32.2184 177.4574 36 E 4.1112 8.1320 120.6738 57.0929 28.8321 178.3981 37 E 3.9688 8.5963 121.5534 60.2226 30.4962 178.3704 38 M 4.3618 8.4363 117.6364 59.0456 32.0026 177.9142 39 R 3.8578 7.5613 117.9145 59.2438 30.2917 178.2799 40 K 4.1346 8.7898 119.3713 59.8936 32.0769 178.9413 41 E 3.9996 9.2603 119.4867 59.4034 29.4224 179.5058 42 I 3.7550 7.8059 119.8475 64.4729 37.1392 178.3339 43 I 3.7473 8.8709 121.5609 64.3731 36.7764 177.8560 44 A 3.9765 8.3446 120.8332 55.9497 18.4140 179.1808 45 V 3.5987 8.2363 115.6489 66.5905 31.5341 178.0686 46 I 3.7378 8.1930 118.7813 64.8620 37.0966 177.8300 47 Q 4.1363 8.6105 119.3774 57.6893 28.3732 177.5711 48 K 4.0130 8.7280 121.4430 59.5974 32.5127 178.0065 49 Y 4.2237 8.0102 115.2947 60.4048 37.9405 177.3162 50 T 4.4188 8.0863 108.5572 60.5135 70.0925 175.2883 51 K 4.1699 7.2632 114.8837 56.1421 30.4834 175.4679 52 S 4.3687 7.6830 113.2830 58.4208 62.7337 173.8512 53 S 4.6043 8.4784 116.6525 57.6474 63.4283 173.5468 54 D 4.7766 8.4401 122.7517 52.7253 42.0552 173.7071 55 I 4.6107 8.0025 124.5520 59.2290 40.1264 174.4160 56 H 4.7580 9.0876 126.5428 54.1071 33.0172 171.8010 57 F 5.3409 9.0133 120.3691 54.0330 39.8329 174.7721 58 K 4.5804 8.5539 123.5304 55.0603 35.7302 176.1375 59 T 5.1750 7.8726 114.3369 62.0637 69.2872 174.6104 60 L 4.3670 7.5947 121.6979 53.9790 45.5005 175.6441 *66 V 3.9975 8.0827 126.2796 61.9937 32.6924 175.0780 67 E 3.9624 7.5417 120.8855 57.4096 30.8644 176.2688 68 T 4.6605 8.3338 122.1127 61.8797 71.7760 173.7147 69 I 4.0667 8.4499 128.9444 60.6570 37.8235 175.5109 70 E 4.8581 8.2547 128.5832 55.2265 32.5301 175.4785 71 V 4.5386 8.0429 120.8397 62.4797 34.3821 171.6264 72 E 4.6804 9.4891 129.6228 55.6755 31.2202 175.9613 73 I 4.8800 9.1213 124.5961 59.6005 41.1179 174.4135 74 I 5.1171 8.2385 128.3464 58.2533 38.0824 175.6629 75 L 4.2938 8.5018 127.6396 54.9952 41.4753 175.5822 76 P 4.4427 0.0000 0.0000 63.0054 31.6239 175.5944 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 16 A 8.26 4.20 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 17 T 8.19 2.95 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 18 D 7.54 4.82 0.00 2.59 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 19 R 8.33 4.62 0.00 1.80 1.93 0.00 3.16 0.00 0.00 3.24 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.56 0.00 20 L 9.22 4.97 0.00 1.69 1.64 0.91 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 21 K 8.52 5.07 0.00 1.82 1.70 0.00 1.59 0.00 0.00 1.63 0.00 0.00 2.94 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.29 1.43 7.81 22 L 8.71 4.78 0.00 1.78 1.57 0.94 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 23 I 8.28 4.74 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 1.23 0.79 0.91 0.00 0.00 24 L 9.22 4.58 0.00 1.66 1.54 0.94 1.17 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 25 A 8.33 4.55 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 26 K 9.04 4.49 0.00 1.75 1.58 0.00 1.50 0.00 0.00 1.47 0.00 0.00 2.83 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.29 1.34 7.81 27 E 8.49 4.63 0.00 2.03 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 2.29 2.22 0.00 28 R 8.77 3.86 0.00 1.88 1.93 0.00 3.30 0.00 0.00 3.21 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.64 0.00 29 T 8.65 3.57 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 30 L 7.50 3.58 0.00 1.59 1.54 0.90 0.88 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 31 N 8.15 4.19 0.00 2.70 2.66 0.00 0.00 7.34 7.78 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 32 L 7.74 3.42 0.00 1.39 0.59 0.74 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 33 P 0.00 4.63 0.00 2.23 2.24 0.00 3.98 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.03 0.00 34 Y 6.45 4.80 0.00 3.16 3.14 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 35 M 7.66 4.09 0.00 1.98 2.01 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.24 0.00 36 E 8.13 4.11 0.00 2.02 1.76 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 2.26 2.47 0.00 37 E 8.60 3.97 0.00 2.08 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 0.00 2.42 2.44 0.00 38 M 8.44 4.36 0.00 2.20 2.36 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.75 2.74 0.00 39 R 7.56 3.86 0.00 1.82 2.18 0.00 2.96 0.00 0.00 2.99 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.60 0.00 40 K 8.79 4.13 0.00 1.87 1.91 0.00 1.64 0.00 0.00 1.67 0.00 0.00 2.98 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.48 1.58 7.81 41 E 9.26 4.00 0.00 2.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.51 0.00 42 I 7.81 3.76 2.03 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.19 0.96 0.00 0.00 43 I 8.87 3.75 2.13 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.14 1.09 0.00 0.00 44 A 8.34 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 45 V 8.24 3.60 2.37 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 1.35 0.00 0.00 1.08 0.00 0.00 46 I 8.19 3.74 2.15 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.00 0.96 0.00 0.00 47 Q 8.61 4.14 0.00 2.31 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.69 0.00 0.00 0.00 0.00 0.00 2.45 2.38 0.00 48 K 8.73 4.01 0.00 1.71 1.75 0.00 1.50 0.00 0.00 1.18 0.00 0.00 2.56 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.08 1.31 7.81 49 Y 8.01 4.22 0.00 3.00 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 50 T 8.09 4.42 4.27 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 1.29 0.00 0.00 51 K 7.26 4.17 0.00 1.99 1.94 0.00 1.67 0.00 0.00 1.47 0.00 0.00 2.94 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.59 1.46 7.81 52 S 7.68 4.37 0.00 3.84 3.76 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 53 S 8.48 4.60 0.00 3.95 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 D 8.44 4.78 0.00 2.69 2.54 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 0.00 0.00 0.00 0.00 55 I 8.00 4.61 1.61 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 1.14 0.72 0.33 0.00 0.00 56 H 9.09 4.76 0.00 3.01 2.99 0.00 5.54 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 F 9.01 5.34 0.00 2.87 3.21 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 0.00 0.00 0.00 0.00 58 K 8.55 4.58 0.00 1.86 2.02 0.00 1.43 0.00 0.00 1.80 0.00 0.00 3.15 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.34 1.59 7.81 59 T 7.87 5.18 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 1.19 0.00 0.00 60 L 7.59 4.37 0.00 1.55 1.49 0.92 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 *66 V 8.08 4.00 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 0.98 0.00 0.00 0.92 0.00 0.00 67 E 7.54 3.96 0.00 2.18 1.80 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 2.28 2.29 0.00 68 T 8.33 4.66 4.40 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 1.21 0.00 0.00 69 I 8.45 4.07 2.01 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.53 0.92 0.00 0.00 70 E 8.25 4.86 0.00 2.08 1.81 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 2.23 2.24 0.00 71 V 8.04 4.54 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 0.86 0.00 0.00 1.18 0.00 0.00 72 E 9.49 4.68 0.00 1.94 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 2.30 0.00 73 I 9.12 4.88 1.98 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 1.17 0.98 0.91 0.00 0.00 74 I 8.24 5.12 1.85 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 0.90 1.50 0.90 0.00 0.00 75 L 8.50 4.29 0.00 1.65 1.69 0.92 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 76 P 0.00 4.44 0.00 2.19 2.06 0.00 3.86 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.94 0.00 * Residues marked with a * may have inaccurate shift predictions.