NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -1 S 4.4184 8.4345 117.0967 58.2348 64.9133 174.1890 *0 H 4.5718 7.8702 119.9444 54.0111 29.0537 174.3962 1 M 4.5755 9.4591 122.4002 53.4756 35.9540 173.7178 2 Q 5.0114 8.3429 122.5951 54.0978 31.8363 174.1073 3 I 4.7384 8.3653 119.0886 58.9872 41.6393 174.0818 4 F 5.3591 8.8542 121.2887 55.7385 42.2994 175.0126 5 V 4.6846 8.8877 122.4117 61.2455 34.0821 174.2448 6 K 4.9635 9.3288 129.8812 55.1868 33.5233 177.6041 7 T 4.6261 8.7401 116.5301 61.2819 69.8939 174.3936 8 L 4.4915 8.2562 119.3999 55.0663 41.8494 177.5659 9 T 4.1538 7.8220 108.2684 61.6854 69.2646 175.3687 10 G 3.8123 8.2365 109.9275 45.7707 0.0000 172.5210 11 K 4.4968 8.2373 121.6890 54.7985 34.0162 175.1581 12 T 5.1107 8.5894 124.2514 61.8420 70.4711 173.4535 13 I 4.6539 8.5409 120.9766 59.2679 40.2546 174.6452 14 T 4.8418 8.5300 115.6070 60.5923 70.3392 173.8374 15 L 4.7843 8.8848 125.2639 52.8675 45.4139 175.2543 16 E 4.9780 8.6773 121.8780 55.0561 30.7366 175.7322 17 V 4.6839 8.3077 117.3048 59.4543 36.4952 175.1404 18 E 4.5386 9.3987 122.6259 55.1479 30.2772 176.2264 19 P 4.2029 0.0000 0.0000 65.8034 31.5428 178.7357 20 S 4.3033 7.9191 110.0560 59.7207 63.3264 174.2055 21 D 4.5007 7.9177 122.6955 54.5939 41.3992 175.6559 22 T 4.8420 8.0567 112.3132 60.6635 72.0592 175.9528 23 I 3.7382 8.3236 123.3355 64.5940 37.0728 178.5455 24 E 3.9370 8.1085 119.7748 59.3415 29.5383 178.4589 25 N 4.3426 7.9443 116.7489 56.0674 38.5051 177.3121 26 V 3.5594 7.7777 119.7295 66.2998 31.5017 178.3017 27 K 4.2830 8.2604 118.8498 58.9252 31.8954 179.2732 28 A 4.0003 8.0561 121.0673 54.9255 17.8262 179.8676 29 K 3.9938 8.4214 117.7251 59.4986 32.1356 179.6628 30 I 3.7319 7.9376 120.4626 64.3820 37.1359 178.2637 31 Q 4.1737 8.4099 122.1631 58.5384 28.6156 177.7011 32 D 4.3378 7.8563 118.6658 56.5239 41.3834 177.4507 33 K 4.4195 7.6767 116.1760 57.1648 33.9250 176.7449 34 E 4.2872 8.3837 118.3743 55.8770 30.7285 177.1974 35 G 3.9174 8.1589 105.2219 45.0868 0.0000 172.9499 36 I 4.1417 7.3848 121.3860 59.2653 38.1849 173.7042 37 P 4.4404 0.0000 0.0000 61.9500 31.9521 175.8606 38 P 4.2746 0.0000 0.0000 65.4861 31.7076 178.0282 39 D 4.3770 8.2871 116.9007 57.2430 40.6518 177.1020 40 Q 4.7423 8.0267 116.4812 55.7652 30.0246 175.2224 41 Q 4.7197 7.8920 118.0020 54.3084 32.3178 175.2523 42 R 4.5807 8.4332 122.2113 55.2747 33.5374 173.4486 43 L 5.2020 8.5972 126.6309 53.2343 44.3108 175.5033 44 I 5.0281 9.0602 123.9279 59.5528 40.4432 174.4751 45 F 5.0376 8.8461 127.4624 57.1762 43.1296 174.1395 46 A 3.4622 8.9110 126.9191 52.9918 15.9640 177.9373 47 G 3.9030 8.3693 105.1275 46.9178 0.0000 174.2891 48 K 4.6187 7.6767 119.0375 54.0562 34.7712 175.3546 49 Q 4.5969 8.4382 123.0889 56.1563 30.0132 174.8416 50 L 4.3004 7.9877 125.2936 52.8262 43.3455 176.0553 51 E 4.1890 9.7642 126.0054 55.9541 30.4038 177.1954 52 D 4.4007 9.1283 126.7290 57.6996 40.9861 178.1820 53 G 3.7253 8.0842 104.4692 46.7307 0.0000 173.1076 54 R 4.4997 7.7327 119.8849 54.8109 32.1198 174.8754 55 T 5.0846 7.9275 107.3121 59.6836 71.8209 175.0563 56 L 3.8953 8.6784 122.8092 58.1567 41.9639 180.4778 57 S 4.1826 7.8233 112.0794 61.0833 63.2744 175.9222 58 D 4.2127 7.6529 120.1916 57.2702 40.5218 177.0300 59 Y 4.6227 7.4145 113.2838 57.0531 37.8560 174.8300 60 N 4.2022 8.0223 116.5486 54.3844 38.0364 174.1532 61 I 3.3221 7.4612 116.7908 60.6676 37.7077 175.6541 62 Q 4.7273 8.3040 124.6161 53.3285 31.7675 174.5376 63 K 4.1210 8.4310 118.1985 58.3626 32.0702 176.9408 64 E 3.8236 9.0943 122.8511 57.2007 27.5337 174.8251 65 S 4.6410 7.7581 114.9254 59.0910 64.3766 173.2341 66 T 5.2115 8.6612 117.3306 62.0559 71.1175 173.7193 67 L 5.1218 9.4480 125.8758 53.5081 45.3687 174.8975 68 H 5.3482 9.1626 117.8306 54.0924 31.7049 173.5090 69 L 4.9694 8.9839 124.8641 53.5216 43.3803 175.5228 70 V 4.4154 8.7519 127.5931 61.0519 33.5269 175.1152 71 L 4.6059 8.6209 127.8718 54.5001 42.6293 176.2502 72 R 4.7612 8.1441 116.8052 54.3572 32.4024 175.8408 73 L 4.3359 8.3336 119.0964 55.0685 42.2805 176.5194 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 S 8.43 4.42 0.00 3.65 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *0 H 7.87 4.57 0.00 2.77 2.87 0.00 7.14 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 M 9.46 4.58 0.00 1.99 1.88 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.45 2.38 0.00 2 Q 8.34 5.01 0.00 2.01 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.53 0.00 0.00 0.00 0.00 0.00 2.06 2.16 0.00 3 I 8.37 4.74 1.76 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.86 0.78 0.00 0.00 4 F 8.85 5.36 0.00 3.07 2.92 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 5 V 8.89 4.68 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 1.00 0.00 0.00 0.93 0.00 0.00 6 K 9.33 4.96 0.00 1.57 1.63 0.00 1.60 0.00 0.00 1.66 0.00 0.00 2.82 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.36 1.32 7.81 7 T 8.74 4.63 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 1.26 0.00 0.00 8 L 8.26 4.49 0.00 1.66 1.74 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.82 4.15 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 10 G 8.24 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 11 K 8.24 4.50 0.00 1.84 1.68 0.00 1.60 0.00 0.00 1.66 0.00 0.00 2.87 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.37 1.41 7.81 12 T 8.59 5.11 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 1.23 0.00 0.00 13 I 8.54 4.65 1.89 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 1.40 0.76 0.99 0.00 0.00 14 T 8.53 4.84 4.20 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 1.50 0.00 0.00 15 L 8.88 4.78 0.00 1.62 1.48 0.91 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.68 4.98 0.00 1.79 1.84 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 0.00 2.17 2.26 0.00 17 V 8.31 4.68 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 0.77 0.00 0.00 0.85 0.00 0.00 18 E 9.40 4.54 0.00 2.00 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 2.28 2.50 0.00 19 P 0.00 4.20 0.00 2.15 2.07 0.00 3.57 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.05 0.00 20 S 7.92 4.30 0.00 3.96 3.97 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 21 D 7.92 4.50 0.00 2.89 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 T 8.06 4.84 4.34 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 1.21 0.00 0.00 23 I 8.32 3.74 2.21 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 1.72 1.45 0.93 0.00 0.00 24 E 8.11 3.94 0.00 2.04 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 2.38 2.40 0.00 25 N 7.94 4.34 0.00 2.85 2.84 0.00 0.00 6.67 7.53 0.00 0.00 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 V 7.78 3.56 2.24 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 1.08 0.00 0.00 0.95 0.00 0.00 27 K 8.26 4.28 0.00 2.02 1.85 0.00 1.73 0.00 0.00 1.75 0.00 0.00 2.97 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.63 1.46 7.81 28 A 8.06 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 29 K 8.42 3.99 0.00 1.96 1.85 0.00 1.65 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.44 1.67 7.81 30 I 7.94 3.73 2.15 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 1.40 1.16 0.91 0.00 0.00 31 Q 8.41 4.17 0.00 2.25 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.80 0.00 0.00 0.00 0.00 0.00 2.35 2.37 0.00 32 D 7.86 4.34 0.00 2.95 2.75 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 0.00 0.00 0.00 33 K 7.68 4.42 0.00 1.94 1.89 0.00 1.64 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.47 1.44 7.81 34 E 8.38 4.29 0.00 2.23 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 2.26 2.38 0.00 35 G 8.16 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 0.00 0.00 0.00 36 I 7.38 4.14 1.87 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 1.42 1.14 0.91 0.00 0.00 37 P 0.00 4.44 0.00 2.17 1.97 0.00 3.60 0.00 0.00 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.11 0.00 38 P 0.00 4.27 0.00 2.18 2.10 0.00 3.62 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.07 0.00 39 D 8.29 4.38 0.00 2.63 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 Q 8.03 4.74 0.00 2.05 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.51 6.51 0.00 0.00 0.00 0.00 0.00 2.28 2.31 0.00 41 Q 7.89 4.72 0.00 1.93 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.73 0.00 0.00 0.00 0.00 0.00 2.28 2.49 0.00 42 R 8.43 4.58 0.00 1.82 1.88 0.00 3.07 0.00 0.00 3.16 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.69 0.00 43 L 8.60 5.20 0.00 1.59 1.53 0.91 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 44 I 9.06 5.03 1.91 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 1.12 1.13 0.89 0.00 0.00 45 F 8.85 5.04 0.00 3.00 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.91 3.46 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 G 8.37 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 0.00 0.00 0.00 48 K 7.68 4.62 0.00 1.92 1.70 0.00 1.75 0.00 0.00 1.63 0.00 0.00 3.07 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.36 1.33 7.81 49 Q 8.44 4.60 0.00 2.05 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.72 0.00 0.00 0.00 0.00 0.00 2.33 2.37 0.00 50 L 7.99 4.30 0.00 1.44 1.25 0.73 -0.03 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 51 E 9.76 4.19 0.00 2.13 1.96 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 2.36 2.34 0.00 52 D 9.13 4.40 0.00 2.73 2.75 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 0.00 0.00 0.00 53 G 8.08 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.73 4.50 0.00 2.10 1.92 0.00 2.67 0.00 0.00 3.12 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.58 0.00 55 T 7.93 5.08 4.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 56 L 8.68 3.90 0.00 1.92 1.72 0.92 0.55 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 57 S 7.82 4.18 0.00 4.01 4.10 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 0.00 0.00 0.00 0.00 58 D 7.65 4.21 0.00 2.71 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 0.00 0.00 0.00 0.00 59 Y 7.41 4.62 0.00 2.84 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 N 8.02 4.20 0.00 2.93 3.03 0.00 0.00 7.10 8.07 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 61 I 7.46 3.32 1.79 0.00 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.20 0.62 0.00 0.00 62 Q 8.30 4.73 0.00 2.09 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.13 6.98 0.00 0.00 0.00 0.00 0.00 2.51 2.47 0.00 63 K 8.43 4.12 0.00 1.75 1.76 0.00 1.85 0.00 0.00 1.70 0.00 0.00 2.96 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.45 7.81 64 E 9.09 3.82 0.00 2.23 2.35 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 2.21 2.31 0.00 65 S 7.76 4.64 0.00 3.81 3.91 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 0.00 0.00 0.00 66 T 8.66 5.21 4.36 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 1.24 0.00 0.00 67 L 9.45 5.12 0.00 1.57 1.77 0.88 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 68 H 9.16 5.35 0.00 3.05 3.21 0.00 5.57 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 69 L 8.98 4.97 0.00 1.57 1.57 0.93 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.75 4.42 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 0.94 0.00 0.00 71 L 8.62 4.61 0.00 1.56 1.58 0.93 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.14 4.76 0.00 1.79 1.87 0.00 3.17 0.00 0.00 3.23 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.57 0.00 73 L 8.33 4.34 0.00 1.59 1.56 0.92 0.83 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 * Residues marked with a * may have inaccurate shift predictions.