NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.2395 8.3049 120.3380 53.6092 33.9410 175.1637 2 I 3.8903 7.8413 126.7982 58.5387 38.6003 173.9668 3 K 4.2716 9.0982 129.3712 53.9547 33.0341 174.1922 4 P 4.3770 0.0000 0.0000 62.4047 31.9557 175.9125 5 L 4.5721 8.3999 122.0450 54.2009 44.3600 176.1410 6 G 3.8899 8.1824 111.2144 47.2617 0.0000 174.6289 7 D 4.9524 8.4144 119.4443 54.4415 40.4957 173.9250 8 R 5.1917 7.5784 117.8832 54.7645 35.5552 175.7861 9 V 4.8348 9.1240 112.1541 60.2043 36.9451 174.3970 10 V 4.8833 8.9815 122.0636 61.3583 33.9967 174.9037 11 V 5.0000 8.7557 119.9674 59.4520 36.2774 174.2690 12 K 4.7339 8.8757 124.5604 54.5403 33.6031 175.8152 13 R 4.4982 8.7495 128.1294 57.1284 30.4327 175.5584 14 I 4.1388 8.4089 124.3498 62.2751 38.9735 174.5062 *34 P 4.1232 0.0000 0.0000 62.3081 32.5879 175.9501 35 Q 4.3835 8.2138 119.6882 53.9186 32.4444 174.7921 36 K 5.0330 8.1627 120.9100 55.0993 35.7545 175.2219 37 G 4.5588 8.6894 107.4852 45.5150 0.0000 171.7579 38 K 5.1029 8.9692 123.2931 54.4092 34.4703 175.6399 39 V 4.3329 8.9367 128.7435 63.0124 31.9174 176.0677 40 I 4.6274 9.1304 120.6616 61.0111 39.8011 175.5825 41 A 4.7216 7.7135 123.4886 50.6881 22.5170 175.3479 42 V 4.5719 8.2701 114.1036 59.3745 35.1433 176.5286 43 G 4.0188 8.9896 112.4237 46.2053 0.0000 173.1046 44 T 4.2807 8.6125 108.7261 61.6854 69.4779 176.1627 45 G 4.4729 8.2190 106.9533 46.2279 0.0000 173.1260 46 R 4.1081 8.1587 118.7714 56.1970 31.4206 174.9800 47 V 4.7062 8.2242 124.8559 61.4136 33.1212 175.1394 48 L 4.5919 9.1232 127.9627 53.5073 43.1126 177.8436 49 E 3.8513 8.9925 120.9045 58.9657 29.5239 177.7334 50 N 4.6434 8.1448 114.5119 52.4780 37.7917 174.8720 51 G 4.0946 8.7495 108.9401 45.7333 0.0000 174.6227 52 Q 4.1828 8.1458 118.0098 56.1300 30.1250 175.7021 53 R 4.8551 8.3937 121.8723 54.6173 32.3814 175.0782 54 V 4.0918 8.7119 127.6872 61.2736 32.5633 173.8333 55 P 4.7316 0.0000 0.0000 62.1690 32.0978 176.5218 56 L 4.2845 8.3467 121.5300 55.1501 42.1297 176.7448 57 E 4.4065 9.1748 122.2347 56.2059 29.4499 176.0956 58 V 4.6863 7.4172 109.3887 59.4543 35.6690 174.2293 59 K 4.7180 9.3887 119.6051 54.6307 35.7376 175.6578 60 E 4.2648 8.5480 118.7824 58.2423 29.8259 176.2416 61 G 4.1663 9.1622 110.4881 45.5872 0.0000 174.1762 62 D 4.4488 7.8173 118.7548 54.9032 42.3493 176.4374 63 I 4.8270 8.4093 122.9969 60.2141 38.7187 174.9888 64 V 4.7802 8.5144 121.1968 59.9795 34.1482 175.3727 65 V 5.0011 8.9678 124.0973 61.3399 33.4172 174.6725 66 F 5.5440 8.8150 121.8486 54.4862 42.1265 173.9066 67 A 4.2604 8.1978 122.4059 51.6734 19.1644 177.4310 68 K 3.7075 8.4165 123.3319 58.0572 32.6106 176.4545 69 Y 3.9705 8.5006 120.9548 58.4008 35.5835 169.7258 70 G 3.9640 8.2210 109.1346 45.7117 0.0000 175.1211 71 G 3.8066 8.8212 108.6601 44.4570 0.0000 172.0315 72 T 4.6556 8.4530 114.6448 61.6364 71.5256 173.6413 73 E 4.8008 8.9079 126.4622 55.9307 30.6081 175.9434 74 I 4.7249 8.8089 124.1343 59.1121 41.8075 173.3273 75 E 5.2908 8.8974 128.5780 54.5994 32.5729 175.3293 76 I 4.4636 8.7232 126.7858 60.9585 40.4737 174.9307 77 D 4.2157 9.8381 125.5844 55.3676 38.0052 175.2447 78 G 3.9802 8.6340 107.0831 45.3192 0.0000 174.0462 79 E 4.4670 7.9235 119.6468 55.0009 31.0861 174.6490 80 E 5.0719 8.0249 120.8370 55.0441 32.1440 174.7489 81 Y 4.9509 8.8706 119.3014 56.4283 43.4459 174.2152 82 V 4.8699 8.7329 120.1197 61.3626 34.7755 174.2299 83 I 4.6420 8.8700 129.7522 60.2786 38.4997 174.8826 84 L 5.1164 8.6176 127.0304 52.7597 45.6599 176.3483 85 S 4.9415 8.4020 116.0869 56.6287 65.1586 174.4988 86 E 3.8756 9.2548 124.3080 59.5949 29.2688 179.6679 87 R 3.9880 7.9747 112.5083 58.4119 28.7404 176.6173 88 D 4.5720 8.5493 118.3167 54.4529 41.3287 175.8503 89 L 4.6589 7.8412 120.8467 53.4462 41.3053 176.5900 90 L 4.2763 8.9350 124.8531 57.4403 42.1707 177.1869 91 A 4.5473 7.7225 117.6148 51.3412 22.9629 174.3659 92 V 4.7241 8.2907 118.5683 61.2991 33.6834 174.7694 93 L 4.7013 9.1303 128.8343 53.2887 42.6342 176.7994 94 Q 4.0698 8.3838 121.4034 56.4582 28.5419 174.4877 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 4.24 0.00 1.88 1.87 0.00 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.35 0.00 2 I 7.84 3.89 1.63 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.60 0.81 0.00 0.00 3 K 9.10 4.27 0.00 1.67 1.70 0.00 1.76 0.00 0.00 1.68 0.00 0.00 2.99 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.34 1.42 7.81 4 P 0.00 4.38 0.00 2.17 1.93 0.00 3.68 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.06 0.00 5 L 8.40 4.57 0.00 1.68 1.56 0.91 1.02 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 6 G 8.18 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 0.00 0.00 0.00 7 D 8.41 4.95 0.00 2.87 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 R 7.58 5.19 0.00 1.90 1.78 0.00 3.12 0.00 0.00 3.15 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.55 0.00 9 V 9.12 4.83 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 0.74 0.00 0.00 0.91 0.00 0.00 10 V 8.98 4.88 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 0.88 0.00 0.00 11 V 8.76 5.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.86 0.00 0.00 12 K 8.88 4.73 0.00 1.90 1.69 0.00 1.29 0.00 0.00 1.49 0.00 0.00 2.77 0.00 0.00 2.61 0.00 0.00 0.00 0.00 1.32 1.33 7.81 13 R 8.75 4.50 0.00 1.97 1.85 0.00 3.28 0.00 0.00 3.23 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.77 0.00 14 I 8.41 4.14 1.89 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.95 0.91 0.00 0.00 *34 P 0.00 4.12 0.00 1.84 1.91 0.00 3.51 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 2.04 0.00 35 Q 8.21 4.38 0.00 0.93 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.73 0.00 0.00 0.00 0.00 0.00 1.72 1.73 0.00 36 K 8.16 5.03 0.00 1.66 1.68 0.00 1.68 0.00 0.00 1.81 0.00 0.00 2.83 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.38 1.33 7.81 37 G 8.69 4.56 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 K 8.97 5.10 0.00 1.83 1.70 0.00 1.65 0.00 0.00 1.60 0.00 0.00 2.83 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.38 1.54 7.81 39 V 8.94 4.33 2.23 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 0.93 0.00 0.00 0.99 0.00 0.00 40 I 9.13 4.63 1.91 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.84 1.00 0.00 0.00 41 A 7.71 4.72 1.17 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 0.00 0.00 0.00 0.00 0.00 0.00 42 V 8.27 4.57 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 0.73 0.00 0.00 0.92 0.00 0.00 43 G 8.99 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 0.00 0.00 0.00 44 T 8.61 4.28 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 45 G 8.22 4.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.16 4.11 0.00 1.91 1.80 0.00 3.16 0.00 0.00 3.26 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.62 0.00 47 V 8.22 4.71 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 0.91 0.00 0.00 0.93 0.00 0.00 48 L 9.12 4.59 0.00 1.81 1.55 0.92 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 49 E 8.99 3.85 0.00 1.95 2.03 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 2.32 2.26 0.00 50 N 8.14 4.64 0.00 2.82 2.91 0.00 0.00 6.28 7.00 0.00 0.00 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 G 8.75 4.09 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 0.00 52 Q 8.15 4.18 0.00 2.21 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.70 0.00 0.00 0.00 0.00 0.00 2.38 2.32 0.00 53 R 8.39 4.86 0.00 1.78 1.79 0.00 3.22 0.00 0.00 3.31 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.58 0.00 54 V 8.71 4.09 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 0.89 0.00 0.00 0.93 0.00 0.00 55 P 0.00 4.73 0.00 1.97 1.96 0.00 3.73 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.11 0.00 56 L 8.35 4.28 0.00 1.63 1.59 1.04 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 57 E 9.17 4.41 0.00 1.97 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 0.00 2.29 2.27 0.00 58 V 7.42 4.69 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 0.84 0.00 0.00 0.93 0.00 0.00 59 K 9.39 4.72 0.00 1.81 1.85 0.00 1.33 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.48 1.38 7.81 60 E 8.55 4.26 0.00 1.98 1.95 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 2.33 2.32 0.00 61 G 9.16 4.17 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 D 7.82 4.45 0.00 2.85 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 63 I 8.41 4.83 2.06 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 1.37 0.88 0.94 0.00 0.00 64 V 8.51 4.78 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 0.82 0.00 0.00 1.07 0.00 0.00 65 V 8.97 5.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.94 0.00 0.00 66 F 8.81 5.54 0.00 3.25 3.01 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 67 A 8.20 4.26 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 68 K 8.42 3.71 0.00 1.38 1.30 0.00 1.47 0.00 0.00 0.71 0.00 0.00 2.71 0.00 0.00 2.83 0.00 0.00 0.00 0.00 0.30 0.96 7.81 69 Y 8.50 3.97 0.00 3.23 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 70 G 8.22 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 0.00 0.00 0.00 71 G 8.82 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 72 T 8.45 4.66 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 1.23 0.00 0.00 73 E 8.91 4.80 0.00 1.89 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 0.00 2.37 2.31 0.00 74 I 8.81 4.72 1.91 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 1.14 1.43 1.08 0.00 0.00 75 E 8.90 5.29 0.00 2.01 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 2.21 2.57 0.00 76 I 8.72 4.46 1.99 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.55 0.93 0.00 0.00 77 D 9.84 4.22 0.00 2.88 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 G 8.63 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 0.00 0.00 0.00 79 E 7.92 4.47 0.00 2.33 1.63 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 2.32 2.50 0.00 80 E 8.02 5.07 0.00 1.68 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.24 0.00 81 Y 8.87 4.95 0.00 2.95 2.81 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 82 V 8.73 4.87 1.97 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 0.88 0.00 0.00 1.02 0.00 0.00 83 I 8.87 4.64 1.86 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 1.21 0.60 0.88 0.00 0.00 84 L 8.62 5.12 0.00 1.35 1.34 -0.49 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 85 S 8.40 4.94 0.00 4.03 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 86 E 9.25 3.88 0.00 2.03 2.26 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 2.32 2.29 0.00 87 R 7.97 3.99 0.00 1.97 2.06 0.00 3.09 0.00 0.00 3.23 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.67 0.00 88 D 8.55 4.57 0.00 2.94 2.78 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 0.00 0.00 0.00 0.00 89 L 7.84 4.66 0.00 1.74 1.67 0.91 0.91 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 90 L 8.94 4.28 0.00 1.74 1.74 1.01 0.96 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 91 A 7.72 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 92 V 8.29 4.72 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 0.92 0.00 0.00 0.95 0.00 0.00 93 L 9.13 4.70 0.00 1.53 1.60 0.92 1.03 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 94 Q 8.38 4.07 0.00 2.10 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.00 6.65 0.00 0.00 0.00 0.00 0.00 2.23 2.35 0.00 * Residues marked with a * may have inaccurate shift predictions.