NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.4003 8.3344 115.2963 57.6292 62.7742 173.2162 3 S 4.2827 7.7278 114.4145 58.1564 63.9806 171.5961 4 N 5.2239 9.3074 123.1157 52.7426 41.1820 173.0004 5 Y 4.9631 8.9915 117.4299 56.2198 42.3576 174.8519 6 V 4.7085 8.8972 121.9901 61.2242 33.8769 174.6285 7 L 4.7807 9.0302 128.4116 53.5421 44.0128 175.0902 8 H 5.3045 9.2537 121.8252 54.4709 30.8251 174.6637 9 T 4.7935 8.5344 114.2524 60.1297 70.6887 175.7663 10 N 4.3389 8.9839 119.9387 56.3506 38.6243 176.2011 11 D 4.5670 8.0594 115.8147 53.4834 39.7874 176.8805 12 G 3.9089 7.9895 105.7697 46.9896 0.0000 174.4738 13 R 4.3265 7.9024 118.7360 55.6425 31.8618 176.0589 14 T 4.7988 8.4485 119.0336 62.0602 70.2901 172.8905 15 I 4.3485 8.5429 128.3985 59.4546 38.9884 175.2915 16 V 4.3912 8.3467 126.9906 62.2165 32.9717 174.1833 17 A 5.0904 9.3788 130.1965 50.4454 21.6969 175.5258 18 E 4.8441 8.5873 123.4240 54.0302 28.4045 175.7784 19 G 4.0852 8.2536 109.3367 43.4203 0.0000 171.3772 20 K 2.9719 8.3560 121.1653 54.9349 32.5240 175.0688 21 P 4.7080 0.0000 0.0000 62.8502 32.1667 175.8604 22 K 4.6745 8.9458 120.9808 54.5307 36.9912 175.9669 23 V 3.9135 8.4336 123.0752 63.1878 32.6088 174.6994 24 D 4.7744 8.5356 126.9182 52.6427 41.9488 176.6416 25 D 4.4521 8.9457 126.9239 57.3008 41.1225 178.0175 26 E 4.1688 8.4730 118.3293 58.3170 29.6152 177.6539 27 T 4.3648 7.9141 106.5672 60.4651 71.0936 173.7247 28 G 3.4817 8.4537 109.4532 46.0324 0.0000 174.0266 *30 I 3.9394 7.4042 118.3634 61.0458 39.1550 176.0119 31 S 5.2055 9.1772 123.1303 57.4858 64.3531 172.3435 32 Y 5.0923 8.3614 122.7635 56.9109 41.9497 172.7122 33 T 4.9297 8.3898 116.1120 61.7382 71.6910 174.7296 34 D 5.1825 8.9987 125.5277 51.4271 41.0244 176.9133 35 A 3.9006 8.2953 121.0738 54.7549 18.0931 177.7738 36 Y 4.5942 8.4720 113.4175 57.5667 38.0383 177.4120 37 G 3.9304 8.2699 108.1007 45.4968 0.0000 173.7911 38 Q 4.1739 7.7167 121.9005 55.2528 29.7452 174.6657 39 Q 4.5303 8.5489 124.6367 56.0259 29.3003 175.3831 40 Q 4.6264 9.0349 123.0186 54.1018 32.8919 174.5791 41 Q 5.0674 8.2575 118.2504 54.5915 32.9351 174.3624 42 I 4.7102 8.7656 122.6230 58.8761 41.5871 174.4184 43 N 4.3424 8.9560 127.0336 53.9128 39.5531 175.5212 44 R 3.9709 8.8902 124.3834 59.6507 30.3366 178.5203 45 D 4.4652 8.5890 116.5461 56.6291 40.9921 176.7630 46 N 4.9112 8.4367 115.4462 52.1992 39.0495 174.2315 47 V 4.4998 7.5549 119.4391 61.1706 32.9139 175.2827 48 K 4.2185 9.1820 127.8302 59.2294 32.6166 176.3049 49 E 4.4249 7.5623 117.8182 55.4236 33.9760 173.4280 *51 A 4.3777 8.5632 121.2520 52.6549 20.5069 176.3430 52 K 3.6165 9.3814 122.5528 54.1758 33.2096 176.8742 53 G 3.3259 8.0173 114.9384 45.1470 0.0000 172.8104 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 2 S 8.33 4.40 0.00 3.86 3.94 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 0.00 0.00 0.00 3 S 7.73 4.28 0.00 3.97 3.60 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 4 N 9.31 5.22 0.00 2.64 2.80 0.00 0.00 6.71 7.48 0.00 0.00 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 Y 8.99 4.96 0.00 2.78 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 6 V 8.90 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 0.64 0.00 0.00 0.90 0.00 0.00 7 L 9.03 4.78 0.00 1.41 1.43 0.63 0.43 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 8 H 9.25 5.30 0.00 3.08 3.23 0.00 5.80 0.00 0.00 0.00 0.00 6.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 T 8.53 4.79 4.33 0.00 0.00 0.00 0.00 0.00 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 10 N 8.98 4.34 0.00 2.82 2.92 0.00 0.00 7.14 7.59 0.00 0.00 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 D 8.06 4.57 0.00 2.79 2.76 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 12 G 7.99 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 0.00 0.00 0.00 13 R 7.90 4.33 0.00 1.81 1.85 0.00 3.10 0.00 0.00 3.19 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.74 0.00 14 T 8.45 4.80 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 1.12 0.00 0.00 15 I 8.54 4.35 1.70 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 1.13 0.66 0.94 0.00 0.00 16 V 8.35 4.39 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 0.93 0.00 0.00 0.88 0.00 0.00 17 A 9.38 5.09 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.59 4.84 0.00 1.87 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 2.31 2.21 0.00 19 G 8.25 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 20 K 8.36 2.97 0.00 1.44 1.56 0.00 1.71 0.00 0.00 1.60 0.00 0.00 2.86 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.07 0.66 7.81 21 P 0.00 4.71 0.00 1.85 1.93 0.00 3.17 0.00 0.00 3.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.99 0.00 22 K 8.95 4.67 0.00 1.63 1.61 0.00 1.64 0.00 0.00 1.55 0.00 0.00 2.75 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.29 1.52 7.81 23 V 8.43 3.91 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 0.73 0.00 0.00 0.93 0.00 0.00 24 D 8.54 4.77 0.00 2.75 2.53 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 0.00 0.00 0.00 0.00 25 D 8.95 4.45 0.00 2.70 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 26 E 8.47 4.17 0.00 2.07 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 2.34 2.24 0.00 27 T 7.91 4.36 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 1.24 0.00 0.00 28 G 8.45 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *30 I 7.40 3.94 2.05 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 1.24 0.86 0.93 0.00 0.00 31 S 9.18 5.21 0.00 3.87 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 Y 8.36 5.09 0.00 3.00 2.96 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 33 T 8.39 4.93 4.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 34 D 9.00 5.18 0.00 2.97 2.99 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 0.00 0.00 0.00 35 A 8.30 3.90 0.93 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 0.00 0.00 0.00 0.00 0.00 36 Y 8.47 4.59 0.00 3.16 2.91 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 37 G 8.27 3.93 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 0.00 0.00 0.00 0.00 0.00 0.00 38 Q 7.72 4.17 0.00 2.00 2.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.95 0.00 0.00 0.00 0.00 0.00 2.30 2.31 0.00 39 Q 8.55 4.53 0.00 1.91 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.73 6.57 0.00 0.00 0.00 0.00 0.00 2.32 2.35 0.00 40 Q 9.03 4.63 0.00 0.93 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 6.75 0.00 0.00 0.00 0.00 0.00 2.14 2.12 0.00 41 Q 8.26 5.07 0.00 1.85 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.70 6.70 0.00 0.00 0.00 0.00 0.00 2.22 2.29 0.00 42 I 8.77 4.71 2.05 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 1.15 0.92 1.07 0.00 0.00 43 N 8.96 4.34 0.00 2.78 2.71 0.00 0.00 7.19 7.65 0.00 0.00 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 R 8.89 3.97 0.00 1.91 1.98 0.00 3.28 0.00 0.00 3.34 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.68 0.00 45 D 8.59 4.47 0.00 2.78 2.74 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 0.00 0.00 0.00 0.00 46 N 8.44 4.91 0.00 2.90 2.84 0.00 0.00 6.73 7.23 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 47 V 7.55 4.50 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 0.76 0.00 0.00 0.96 0.00 0.00 48 K 9.18 4.22 0.00 1.81 1.84 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.45 1.42 7.81 49 E 7.56 4.42 0.00 1.83 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 2.30 0.00 *51 A 8.56 4.38 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.38 3.62 0.00 1.41 1.53 0.00 1.74 0.00 0.00 1.61 0.00 0.00 2.94 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.00 0.43 7.81 53 G 8.02 3.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.