NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 S 4.4384 8.1933 115.2895 58.3958 64.5553 175.8339 4 V 3.4994 7.7396 113.4630 64.0300 31.3255 175.0448 5 E 4.0289 9.0239 119.1768 59.6598 29.6264 178.8156 6 D 4.3688 7.8915 118.3422 57.3991 40.9411 178.8737 7 R 3.9619 8.4087 119.0813 59.1526 29.9394 179.5314 8 V 3.6211 8.3002 112.8796 64.5875 31.6432 178.6746 9 T 4.0060 7.7914 115.5098 66.7258 68.3050 176.4938 10 Q 3.9645 8.4539 121.8164 59.0512 29.1051 178.0027 11 L 3.9746 8.1679 120.3144 58.0395 41.6843 179.4685 12 E 4.0650 8.4834 118.8519 59.2196 29.4521 179.6373 13 R 3.9446 7.9235 115.9205 59.3000 29.5406 179.0185 14 I 3.6169 7.7737 120.6401 63.9160 36.9983 178.2286 15 S 4.0167 8.5058 114.2823 61.5177 62.1842 175.7747 16 N 4.2581 8.1533 118.8243 56.4976 38.2353 177.1775 17 A 4.0005 7.8985 121.6240 55.5650 18.4866 179.4490 18 H 4.2192 8.6259 115.1277 59.0414 28.7382 178.2423 19 S 4.1450 8.3768 117.1863 61.6650 62.6708 176.7030 20 Q 3.9844 8.2506 120.7690 58.8955 28.4662 178.7710 21 L 3.9356 8.1871 121.4372 58.2032 42.1936 178.9228 22 L 4.0428 8.4853 119.2535 58.1596 41.5046 179.7234 23 T 3.9017 7.9693 115.6717 66.7713 68.3877 176.8384 24 Q 4.2001 8.0237 119.9966 58.7673 28.6639 178.5864 25 L 3.9956 8.3912 120.6144 57.7847 41.6625 179.3119 26 Q 3.9392 8.2010 119.4952 59.2385 28.8995 178.2567 27 Q 4.0131 8.0814 119.0922 59.2119 28.6832 178.9949 28 Q 3.9944 8.0757 118.9974 58.8732 28.7592 178.7141 29 L 3.9765 8.2308 120.3782 57.5605 41.6002 179.4667 30 S 4.0502 8.1921 113.1109 61.5819 62.4377 175.6849 31 D 4.3916 8.2998 121.8093 57.8463 40.5238 178.9326 32 N 4.3797 8.4619 116.8264 56.2357 38.4774 177.3100 33 Q 3.9609 8.1983 121.1427 59.2415 29.1609 178.4217 34 S 4.1580 8.0973 116.2816 61.6217 62.8327 176.4151 35 D 4.3692 8.1541 121.6185 57.3731 40.5230 178.7978 36 I 3.7143 8.0939 120.6723 64.6389 37.0720 178.2934 37 D 4.4157 8.1986 119.6743 57.1712 40.4587 178.7700 38 S 4.0743 8.1569 113.8109 61.4250 62.3403 176.2879 39 L 3.9947 8.0840 121.7315 57.5586 41.3129 179.2344 40 R 3.9792 8.4779 119.3636 59.5583 29.9956 178.6399 41 G 3.6866 8.2431 105.3453 48.0579 0.0000 175.6387 42 Q 4.0268 7.8897 120.5660 58.6544 28.6795 178.6808 43 I 3.7016 8.0696 121.1929 64.6854 37.1019 178.5097 44 Q 4.0267 8.1071 118.7091 58.8392 28.4794 178.4428 45 E 3.9597 8.3686 120.3539 59.3565 29.6481 178.5142 46 N 4.3290 8.3764 116.6794 56.5672 38.5585 177.2153 47 Q 3.9548 8.3861 120.9544 59.0368 29.1945 177.5872 48 Y 3.7727 8.3405 120.9065 60.7630 38.9201 177.7365 49 Q 4.3311 8.3649 121.9107 58.6233 29.0322 178.2189 50 L 3.9844 8.1712 121.4408 58.1327 42.0857 178.5192 51 N 4.2842 8.4272 116.7707 56.4853 38.5651 177.3553 52 Q 4.1419 8.0136 118.9895 59.0344 28.7701 179.0339 53 V 3.6968 7.9310 119.2453 65.8778 31.4592 178.1451 54 V 3.5595 8.1618 118.3896 66.0309 31.3258 177.7339 55 E 3.9228 8.3144 118.3560 59.6477 29.2864 179.5121 56 R 3.9362 8.1248 118.5817 59.3057 30.0570 178.3012 57 Q 3.9398 8.3834 119.7567 59.0005 28.9101 178.1523 58 K 3.9242 8.3299 119.8123 59.5829 32.1753 179.3022 59 Q 4.0137 7.8643 117.8553 59.1014 28.7661 178.8905 60 I 3.9228 7.9641 121.0279 64.2230 36.8570 178.4158 61 L 4.0053 7.9163 119.2686 57.9481 41.5444 179.3577 62 L 4.0585 7.5934 120.3149 58.0633 41.5987 177.8705 *63 Q 4.3360 7.5598 118.2846 54.5285 29.9866 178.2791 64 I 3.9540 7.7096 121.7760 61.7958 37.0091 175.6306 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 S 8.19 4.44 0.00 3.87 3.92 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.74 3.50 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 5 E 9.02 4.03 0.00 2.05 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 0.00 2.40 2.47 0.00 6 D 7.89 4.37 0.00 2.86 2.70 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 0.00 0.00 0.00 7 R 8.41 3.96 0.00 1.94 1.97 0.00 3.12 0.00 0.00 3.16 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.75 0.00 8 V 8.30 3.62 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 0.87 0.00 0.00 1.00 0.00 0.00 9 T 7.79 4.01 4.41 0.00 0.00 0.00 0.00 0.00 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 10 Q 8.45 3.96 0.00 2.20 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.77 0.00 0.00 0.00 0.00 0.00 2.35 2.43 0.00 11 L 8.17 3.97 0.00 1.88 1.70 0.92 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 12 E 8.48 4.06 0.00 2.15 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 2.32 2.43 0.00 13 R 7.92 3.94 0.00 2.06 2.17 0.00 2.77 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.76 0.00 14 I 7.77 3.62 1.91 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 1.36 0.75 0.68 0.00 0.00 15 S 8.51 4.02 0.00 3.86 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.15 4.26 0.00 2.92 2.86 0.00 0.00 6.97 6.84 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 17 A 7.90 4.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 H 8.63 4.22 0.00 3.33 3.35 0.00 5.65 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 S 8.38 4.14 0.00 4.04 3.92 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.25 3.98 0.00 2.28 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.52 0.00 21 L 8.19 3.94 0.00 1.87 1.85 0.92 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 22 L 8.49 4.04 0.00 1.88 1.70 0.95 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 23 T 7.97 3.90 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 24 Q 8.02 4.20 0.00 2.38 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.80 0.00 0.00 0.00 0.00 0.00 2.38 2.44 0.00 25 L 8.39 4.00 0.00 1.90 1.71 0.99 0.87 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 26 Q 8.20 3.94 0.00 2.27 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.80 0.00 0.00 0.00 0.00 0.00 2.35 2.40 0.00 27 Q 8.08 4.01 0.00 2.32 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.59 0.00 0.00 0.00 0.00 0.00 2.38 2.53 0.00 28 Q 8.08 3.99 0.00 2.11 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.62 0.00 29 L 8.23 3.98 0.00 1.83 1.71 0.92 1.01 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 30 S 8.19 4.05 0.00 3.97 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 D 8.30 4.39 0.00 2.89 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 32 N 8.46 4.38 0.00 2.88 2.87 0.00 0.00 6.69 8.45 0.00 0.00 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 Q 8.20 3.96 0.00 2.13 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.81 0.00 0.00 0.00 0.00 0.00 2.35 2.40 0.00 34 S 8.10 4.16 0.00 4.05 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 D 8.15 4.37 0.00 2.89 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.09 3.71 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 0.74 0.91 0.00 0.00 37 D 8.20 4.42 0.00 2.83 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.16 4.07 0.00 3.90 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 39 L 8.08 3.99 0.00 1.87 1.70 0.92 0.69 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 40 R 8.48 3.98 0.00 1.90 2.12 0.00 3.11 0.00 0.00 3.18 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.67 0.00 41 G 8.24 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 0.00 0.00 0.00 42 Q 7.89 4.03 0.00 2.21 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.71 0.00 0.00 0.00 0.00 0.00 2.38 2.62 0.00 43 I 8.07 3.70 2.05 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.68 0.92 0.00 0.00 44 Q 8.11 4.03 0.00 2.28 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.81 0.00 0.00 0.00 0.00 0.00 2.42 2.45 0.00 45 E 8.37 3.96 0.00 2.10 2.09 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 2.32 2.33 0.00 46 N 8.38 4.33 0.00 2.95 2.88 0.00 0.00 6.71 8.13 0.00 0.00 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 Q 8.39 3.95 0.00 2.26 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.81 0.00 0.00 0.00 0.00 0.00 2.34 2.37 0.00 48 Y 8.34 3.77 0.00 3.35 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 49 Q 8.36 4.33 0.00 2.25 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.59 0.00 0.00 0.00 0.00 0.00 2.38 2.31 0.00 50 L 8.17 3.98 0.00 1.98 1.77 0.97 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 51 N 8.43 4.28 0.00 2.79 2.94 0.00 0.00 7.05 8.78 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 52 Q 8.01 4.14 0.00 2.36 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.80 0.00 0.00 0.00 0.00 0.00 2.46 2.57 0.00 53 V 7.93 3.70 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 1.07 0.00 0.00 1.00 0.00 0.00 54 V 8.16 3.56 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.98 0.00 0.00 55 E 8.31 3.92 0.00 2.19 1.98 0.00 0.00 0.00 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 2.37 0.00 56 R 8.12 3.94 0.00 1.95 2.00 0.00 3.10 0.00 0.00 3.10 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.64 0.00 57 Q 8.38 3.94 0.00 2.26 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.55 0.00 0.00 0.00 0.00 0.00 2.35 2.40 0.00 58 K 8.33 3.92 0.00 1.97 1.85 0.00 1.71 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.46 1.63 7.81 59 Q 7.86 4.01 0.00 2.29 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.59 0.00 60 I 7.96 3.92 2.00 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 1.25 0.91 0.00 0.00 61 L 7.92 4.01 0.00 1.75 1.73 0.97 0.92 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 62 L 7.59 4.06 0.00 1.72 1.73 0.92 0.87 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 *63 Q 7.56 4.34 0.00 1.99 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 6.96 0.00 0.00 0.00 0.00 0.00 2.21 2.45 0.00 64 I 7.71 3.95 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 1.16 0.94 0.91 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.