NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 A 4.3500 8.1233 123.5817 51.8272 19.2960 177.0180 5 L 3.7911 7.9571 123.1667 56.8657 42.0201 177.1826 6 L 3.9640 8.0819 118.6634 58.4403 42.0570 178.2924 7 R 4.0167 8.1836 118.5927 58.1815 29.9895 178.0414 8 Q 3.8906 8.6642 117.0359 59.2744 29.0609 179.8581 9 A 3.6106 8.9382 122.5362 55.2192 18.2658 178.9608 10 Y 3.9538 7.9032 117.0082 60.3570 38.7708 178.3956 11 S 4.3452 7.5890 114.8829 61.2877 63.5256 175.9464 12 A 4.1699 7.8900 122.0879 54.1217 18.7873 177.1353 13 L 4.2324 8.2789 117.0984 56.0315 42.9410 177.6168 14 F 4.9184 7.7712 121.7518 59.2625 40.0012 176.3465 15 R 3.4610 7.5378 122.1705 57.7265 29.3721 177.4027 16 R 4.0875 8.3820 113.8980 56.7651 31.5313 177.8750 17 T 4.1347 8.3768 116.6388 65.4198 68.4875 177.0292 18 S 4.2713 7.9603 117.4354 61.3983 63.3734 176.2639 19 T 3.9492 7.8564 114.1572 64.1336 68.6174 175.1319 20 F 4.0891 8.2559 123.5899 60.8059 39.3340 176.4135 21 A 4.1516 8.5053 119.8129 55.7189 18.2597 179.1563 22 L 3.8913 8.4017 118.5236 58.9108 41.5861 179.6238 23 T 3.8232 8.1249 115.5962 66.4428 68.2423 176.5709 24 V 3.4812 7.5212 119.6712 67.0739 31.4528 177.1490 25 V 3.4991 8.0094 116.2481 65.9910 31.0316 177.1891 26 L 4.0084 8.0119 119.0146 58.4637 42.2916 179.5909 27 G 3.7741 9.1315 105.8329 48.0702 0.0000 175.0017 28 A 4.0062 8.9688 124.7319 54.8880 18.3381 179.3243 29 V 3.5470 7.8679 116.2982 66.6065 31.4813 177.9981 30 L 3.9739 7.9911 117.8923 57.8753 41.3951 179.1437 31 F 4.0985 8.2370 119.1692 62.2688 39.5886 176.0661 32 E 3.9278 9.4051 118.8103 58.8621 28.9989 178.8120 33 R 3.8768 7.9470 120.8383 58.6558 31.1062 177.5158 34 A 4.5665 8.1236 118.0501 51.8518 19.9963 177.9978 35 F 3.9479 8.3394 120.1910 60.7229 39.4137 176.9247 36 D 4.2225 8.1366 117.9847 57.6526 40.7304 178.2385 37 Q 4.0127 8.0993 117.5661 59.3217 28.7137 179.7131 38 G 3.5664 7.6268 104.3523 47.9057 0.0000 175.0692 39 A 3.7716 7.5796 123.8114 54.7347 18.3653 179.2696 40 D 4.3152 8.6135 117.2653 57.5560 40.8804 178.7028 41 A 3.9533 8.3733 121.3071 55.4637 18.3474 179.3703 42 I 3.6387 8.3029 118.1121 64.6591 37.0509 178.1165 43 F 4.1678 8.4082 119.9044 61.5557 39.4833 176.5450 44 E 3.8815 8.7559 118.2123 59.6905 29.0942 178.6470 45 H 4.1193 8.1355 116.9030 59.5385 29.9883 176.7834 46 L 4.0965 7.6245 117.7000 56.0257 42.3496 176.6559 47 N 4.9234 8.4102 117.3727 52.0772 39.4325 174.7350 48 E 3.9268 8.0846 117.6191 57.8466 30.0360 178.0893 49 G 3.7793 7.2918 111.4622 45.7893 0.0000 173.9209 50 K 4.3056 7.5338 118.7013 57.0448 33.3937 177.3111 51 L 4.4614 7.6135 118.2171 53.6400 42.4453 177.6102 52 W 4.1302 8.8012 130.4764 59.9770 30.6571 177.9177 53 K 4.0712 8.1629 118.5223 59.9697 31.7941 177.3251 54 H 4.4722 8.3667 117.4486 57.7456 28.5988 177.4172 55 I 3.9416 7.1003 110.2893 61.4741 37.4207 177.0481 56 K 2.8989 7.8171 125.7646 59.5183 31.9992 178.6030 57 H 4.7700 7.7773 112.2598 57.3481 28.0957 175.8614 58 K 4.0849 7.9288 117.5063 57.8814 32.0973 176.7319 59 Y 4.6950 8.1756 113.7215 57.0352 40.9626 174.5088 60 E 4.3688 8.3943 119.5989 54.3510 30.5542 175.0229 61 A 5.2041 8.2112 135.0000 51.9277 21.0117 176.0801 62 S 4.0634 8.7126 120.2766 62.5332 63.5347 175.0658 *63 E 4.1354 7.9948 120.7420 55.3298 30.1640 177.2260 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 4 A 8.12 4.35 1.30 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 0.00 0.00 0.00 5 L 7.96 3.79 0.00 1.78 1.71 0.93 0.31 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 6 L 8.08 3.96 0.00 1.70 1.75 0.95 0.90 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 7 R 8.18 4.02 0.00 1.87 1.95 0.00 3.21 0.00 0.00 3.33 7.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.73 0.00 8 Q 8.66 3.89 0.00 2.35 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.59 0.00 0.00 0.00 0.00 0.00 2.38 2.42 0.00 9 A 8.94 3.61 0.82 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 0.00 0.00 10 Y 7.90 3.95 0.00 3.01 3.16 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 0.00 0.00 0.00 0.00 11 S 7.59 4.35 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 12 A 7.89 4.17 1.24 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 0.00 0.00 0.00 13 L 8.28 4.23 0.00 1.19 1.53 0.80 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 14 F 7.77 4.92 0.00 2.95 3.17 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 15 R 7.54 3.46 0.00 1.81 1.62 0.00 2.92 0.00 0.00 3.11 7.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.56 0.00 16 R 8.38 4.09 0.00 1.92 1.93 0.00 3.18 0.00 0.00 3.33 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.65 0.00 17 T 8.38 4.13 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 1.07 0.00 0.00 18 S 7.96 4.27 0.00 4.07 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 19 T 7.86 3.95 4.35 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 0.00 0.00 1.22 0.00 0.00 20 F 8.26 4.09 0.00 3.23 3.09 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 21 A 8.51 4.15 1.48 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 22 L 8.40 3.89 0.00 1.77 1.91 0.93 0.74 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 23 T 8.12 3.82 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 24 V 7.52 3.48 2.13 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 0.96 0.00 0.00 0.77 0.00 0.00 25 V 8.01 3.50 2.25 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 0.94 0.00 0.00 0.94 0.00 0.00 26 L 8.01 4.01 0.00 1.74 1.68 0.93 1.21 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 27 G 9.13 3.77 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 0.00 0.00 0.00 0.00 0.00 0.00 28 A 8.97 4.01 1.36 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 0.00 0.00 0.00 29 V 7.87 3.55 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.95 0.00 0.00 30 L 7.99 3.97 0.00 1.97 1.76 0.95 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 31 F 8.24 4.10 0.00 2.98 3.32 0.00 0.00 0.00 0.00 0.00 0.00 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 E 9.41 3.93 0.00 2.14 2.06 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 2.54 2.42 0.00 33 R 7.95 3.88 0.00 1.95 2.14 0.00 3.28 0.00 0.00 3.23 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.71 0.00 34 A 8.12 4.57 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.34 3.95 0.00 1.75 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 D 8.14 4.22 0.00 2.72 2.69 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 37 Q 8.10 4.01 0.00 2.02 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.85 0.00 0.00 0.00 0.00 0.00 2.44 2.62 0.00 38 G 7.63 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.58 3.77 0.91 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 40 D 8.61 4.32 0.00 2.78 2.77 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 0.00 0.00 0.00 41 A 8.37 3.95 1.35 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 0.00 0.00 0.00 0.00 0.00 42 I 8.30 3.64 2.08 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.71 0.94 0.00 0.00 43 F 8.41 4.17 0.00 2.97 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 44 E 8.76 3.88 0.00 2.12 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 0.00 2.46 2.70 0.00 45 H 8.14 4.12 0.00 3.18 3.48 0.00 5.78 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 L 7.62 4.10 0.00 1.69 1.60 0.95 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 47 N 8.41 4.92 0.00 2.36 2.53 0.00 0.00 6.89 8.10 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 48 E 8.08 3.93 0.00 1.88 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 2.50 2.29 0.00 49 G 7.29 3.78 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 0.00 0.00 0.00 50 K 7.53 4.31 0.00 1.73 1.86 0.00 1.64 0.00 0.00 1.62 0.00 0.00 2.83 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.36 1.48 7.81 51 L 7.61 4.46 0.00 1.86 1.70 0.99 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 52 W 8.80 4.13 0.00 3.41 3.11 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 0.00 0.00 0.00 0.00 53 K 8.16 4.07 0.00 1.82 1.71 0.00 1.82 0.00 0.00 1.73 0.00 0.00 2.97 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.31 1.51 7.81 54 H 8.37 4.47 0.00 3.30 3.20 0.00 5.87 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 I 7.10 3.94 1.85 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.10 0.90 0.00 0.00 56 K 7.82 2.90 0.00 1.29 1.49 0.00 1.90 0.00 0.00 1.91 0.00 0.00 2.91 0.00 0.00 3.39 0.00 0.00 0.00 0.00 1.59 1.00 7.81 57 H 7.78 4.77 0.00 3.18 3.42 0.00 5.38 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 K 7.93 4.08 0.00 1.43 1.20 0.00 1.70 0.00 0.00 1.57 0.00 0.00 3.00 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.38 1.52 7.81 59 Y 8.18 4.70 0.00 2.88 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.39 4.37 0.00 2.19 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 0.00 2.39 2.31 0.00 61 A 8.21 5.20 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.71 4.06 0.00 4.01 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 *63 E 7.99 4.14 0.00 1.76 1.81 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 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.