NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 S 4.4406 8.1933 115.2895 58.2605 64.5388 175.8252 4 V 3.5468 7.6673 113.6780 63.5137 31.2688 174.9816 5 E 3.9578 8.9767 119.5121 59.6471 29.7027 178.6462 6 D 4.3857 8.0309 118.2738 57.4354 40.8485 178.9350 7 R 3.9343 8.0333 118.6397 59.2981 30.0655 179.5472 8 V 3.6385 8.2163 112.6540 64.3571 31.4762 178.7354 9 T 4.0203 7.8824 115.7036 66.7495 68.3108 176.5497 10 Q 3.9677 8.3428 120.1175 59.1264 28.8154 178.9885 11 L 4.0269 8.1850 120.0219 57.7097 41.4842 179.6022 12 E 4.0040 8.2111 118.9983 59.2281 29.4862 179.4187 13 R 3.9521 8.0031 116.2881 59.3313 29.4407 179.0170 14 I 3.6332 7.7686 120.6143 64.0823 36.9912 178.3708 15 S 4.0320 8.1102 114.0459 61.3841 62.2108 175.9647 16 N 4.3119 8.0699 118.7453 56.0157 38.2275 177.2371 17 A 3.9639 7.9494 122.1409 55.6848 18.4865 179.2553 18 H 4.2145 8.4778 114.9500 59.2619 28.8437 178.2096 19 S 4.1265 8.2806 116.9525 61.8679 62.8402 176.8557 20 Q 4.0531 8.1705 120.6968 58.5359 28.3774 178.4665 21 L 3.9553 8.4286 122.0089 58.1656 42.1704 178.8836 22 L 3.9783 8.1590 119.1502 58.2747 41.5996 179.7872 23 T 3.9013 7.8739 115.2684 66.7545 68.3944 176.9037 24 Q 4.5472 7.9299 120.9042 58.3632 28.7541 178.6522 25 L 4.0660 8.1857 120.2053 57.5203 41.6459 179.2805 26 Q 3.9789 8.0048 119.8974 59.2897 28.9341 178.2821 27 Q 4.0501 8.0064 118.9870 58.8935 28.6871 178.6864 28 Q 4.0214 8.2006 119.3223 58.7185 28.6546 178.5784 29 L 3.9617 7.9701 120.0693 57.7909 41.7187 179.5009 30 S 4.0609 7.9557 112.7980 61.5980 62.4211 175.7775 31 D 4.3992 8.1947 121.5391 57.6753 40.5193 178.7519 32 N 4.5295 8.6925 117.2951 56.0801 38.4763 177.1842 33 Q 3.9494 8.3315 121.4656 59.4637 29.1723 178.6614 34 S 4.1458 8.1306 115.9979 61.7064 62.8383 176.4983 35 D 4.3656 8.0963 121.4757 57.3425 40.5819 178.8140 36 I 3.6957 7.9176 120.3258 64.4661 37.1017 178.1628 37 D 4.3166 8.0151 119.5632 57.3916 40.6802 178.6887 38 S 4.0659 8.0269 113.4598 61.5138 62.3539 176.1317 39 L 3.9545 8.3660 121.8602 57.7454 41.4742 179.2495 40 R 3.9796 8.5637 119.0753 59.7288 29.9933 178.7683 41 G 3.6376 8.5135 105.5917 47.8770 0.0000 175.7002 42 Q 4.0422 8.1472 120.4117 58.6630 28.7174 178.6030 43 I 3.7095 8.1594 121.3302 64.7889 37.1157 178.5171 44 Q 4.0625 8.0342 118.3583 58.8201 28.5101 178.4239 45 E 3.9720 8.3854 120.4715 59.1513 29.6034 178.2985 46 N 4.2885 8.5207 117.0843 56.6630 38.6168 177.0572 47 Q 3.9417 8.2217 120.5566 59.1947 29.2055 177.4695 48 Y 3.9627 8.3186 120.7935 60.9174 38.8740 178.0340 49 Q 4.3325 8.2439 121.6797 58.5663 29.0914 177.9835 50 L 3.9573 8.3203 121.6960 58.0380 42.0846 178.3496 51 N 4.2184 8.8824 117.6163 56.7681 38.6410 177.2629 52 Q 4.3354 7.9069 120.0577 58.5768 28.8216 179.1982 53 V 3.7212 7.8852 119.2217 65.7585 31.5011 178.3806 54 V 3.5683 8.0165 118.3242 65.8021 31.2841 177.6124 55 E 3.9351 8.2470 118.4923 59.7332 29.3168 179.5217 56 R 3.8888 8.0891 118.3883 59.4547 30.1233 178.3317 57 Q 3.9663 8.0900 119.4969 58.9268 28.5107 178.1913 58 K 3.9616 8.1738 119.6513 59.5335 32.1446 179.2384 59 Q 4.0320 7.9019 117.7846 59.2064 28.4600 179.1036 60 I 3.8039 7.8392 119.7529 64.1105 37.1088 178.2449 61 L 4.1505 7.7558 119.5221 57.6896 41.8620 179.1412 62 L 4.0600 7.7223 120.4416 58.1564 41.3773 177.9929 *63 Q 4.3242 7.6764 118.1048 54.6020 29.9931 177.0985 64 I 4.1273 7.5848 121.6143 61.4869 37.3084 175.2570 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 7.67 3.55 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 0.77 0.00 0.00 0.93 0.00 0.00 5 E 8.98 3.96 0.00 2.05 2.00 0.00 0.00 0.00 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 8.03 4.39 0.00 2.92 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 7 R 8.03 3.93 0.00 2.02 1.97 0.00 3.12 0.00 0.00 3.16 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.74 0.00 8 V 8.22 3.64 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 0.92 0.00 0.00 0.98 0.00 0.00 9 T 7.88 4.02 4.43 0.00 0.00 0.00 0.00 0.00 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 8.34 3.97 0.00 2.28 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.79 0.00 0.00 0.00 0.00 0.00 2.37 2.54 0.00 11 L 8.18 4.03 0.00 1.82 1.71 0.95 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 12 E 8.21 4.00 0.00 2.27 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 2.32 2.38 0.00 13 R 8.00 3.95 0.00 2.04 2.18 0.00 2.77 0.00 0.00 3.16 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.75 0.00 14 I 7.77 3.63 1.80 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 1.37 0.87 0.70 0.00 0.00 15 S 8.11 4.03 0.00 3.89 3.96 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 N 8.07 4.31 0.00 2.89 2.85 0.00 0.00 6.90 8.75 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 17 A 7.95 3.96 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 8.48 4.21 0.00 3.36 3.36 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 8.28 4.13 0.00 4.03 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 8.17 4.05 0.00 2.09 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.51 0.00 21 L 8.43 3.96 0.00 1.81 1.81 0.92 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 22 L 8.16 3.98 0.00 1.96 1.71 0.95 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 23 T 7.87 3.90 4.38 0.00 0.00 0.00 0.00 0.00 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 7.93 4.55 0.00 2.40 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.42 0.00 25 L 8.19 4.07 0.00 1.87 1.71 0.95 0.64 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 26 Q 8.00 3.98 0.00 2.22 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.81 0.00 0.00 0.00 0.00 0.00 2.35 2.40 0.00 27 Q 8.01 4.05 0.00 2.32 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.59 0.00 0.00 0.00 0.00 0.00 2.38 2.53 0.00 28 Q 8.20 4.02 0.00 2.11 2.14 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 2.38 2.39 0.00 29 L 7.97 3.96 0.00 1.85 1.71 0.95 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 30 S 7.96 4.06 0.00 3.92 4.02 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 0.00 0.00 0.00 31 D 8.19 4.40 0.00 2.92 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 32 N 8.69 4.53 0.00 2.83 2.86 0.00 0.00 6.65 7.74 0.00 0.00 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 8.33 3.95 0.00 2.19 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.80 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 34 S 8.13 4.15 0.00 4.04 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 D 8.10 4.37 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 36 I 7.92 3.70 2.09 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 0.60 0.91 0.00 0.00 37 D 8.02 4.32 0.00 2.87 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 38 S 8.03 4.07 0.00 3.90 4.01 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 0.00 0.00 0.00 39 L 8.37 3.95 0.00 1.83 1.71 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 40 R 8.56 3.98 0.00 1.87 2.13 0.00 3.10 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 1.68 0.00 41 G 8.51 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.15 4.04 0.00 2.14 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.70 0.00 0.00 0.00 0.00 0.00 2.38 2.65 0.00 43 I 8.16 3.71 2.11 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 0.86 0.92 0.00 0.00 44 Q 8.03 4.06 0.00 2.32 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.82 0.00 0.00 0.00 0.00 0.00 2.41 2.48 0.00 45 E 8.39 3.97 0.00 2.05 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 2.34 0.00 46 N 8.52 4.29 0.00 3.01 2.89 0.00 0.00 6.67 7.75 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 47 Q 8.22 3.94 0.00 2.19 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.78 0.00 0.00 0.00 0.00 0.00 2.34 2.38 0.00 48 Y 8.32 3.96 0.00 3.34 2.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 Q 8.24 4.33 0.00 2.28 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.58 0.00 0.00 0.00 0.00 0.00 2.38 2.30 0.00 50 L 8.32 3.96 0.00 2.00 1.76 0.92 0.92 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 51 N 8.88 4.22 0.00 2.82 2.89 0.00 0.00 7.05 7.83 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 52 Q 7.91 4.34 0.00 2.31 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.80 0.00 0.00 0.00 0.00 0.00 2.44 2.48 0.00 53 V 7.89 3.72 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 1.00 0.00 0.00 0.99 0.00 0.00 54 V 8.02 3.57 2.19 0.00 0.00 0.00 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 0.94 0.00 0.00 55 E 8.25 3.94 0.00 2.21 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 2.31 2.30 0.00 56 R 8.09 3.89 0.00 2.04 2.07 0.00 3.10 0.00 0.00 3.10 7.57 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 8.09 3.97 0.00 2.40 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.57 0.00 0.00 0.00 0.00 0.00 2.35 2.40 0.00 58 K 8.17 3.96 0.00 2.02 1.84 0.00 1.71 0.00 0.00 1.64 0.00 0.00 2.92 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.45 1.63 7.81 59 Q 7.90 4.03 0.00 2.31 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.80 0.00 0.00 0.00 0.00 0.00 2.38 2.54 0.00 60 I 7.84 3.80 1.94 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 0.47 0.91 0.00 0.00 61 L 7.76 4.15 0.00 1.80 1.73 0.92 0.92 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 62 L 7.72 4.06 0.00 1.85 1.71 0.92 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 *63 Q 7.68 4.32 0.00 1.99 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 6.76 0.00 0.00 0.00 0.00 0.00 2.21 2.39 0.00 64 I 7.58 4.13 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 1.03 0.91 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.